Gaussian 16 GINC-A2 ERMJ26 TS1_Conf3 lowest energy with 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 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;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2768,.3363,.0176;3.4381,-.7264,-.0563;2.1405,.8831,-.2972;5.488,.2673,.1292;2.0833,-.235,-.0816;1.3336,-.8612,-1.2478;1.3996,-.452,1.2616;-.128,-.3918,-1.2811;1.3839,-1.9516,-1.1196;1.8516,-.6217,-2.1824;-.0586,.0271,1.2178;1.4404,-1.5277,1.4807;1.9626,.0571,2.0522;-.8436,-.6401,.0658;-.6662,-.9023,-2.0873;-.1604,.6808,-1.5172;-.5509,-.1826,2.1739;-.0823,1.1183,1.0885;-.8258,-1.7249,.2481;-2.296,-.1995,.0343;-3.3264,-1.1274,.2278;-2.6437,1.1417,-.1864;-4.6657,-.733,.2028;-3.0768,-2.1723,.4002;-3.9795,1.5413,-.2123;-1.864,1.8839,-.3404;-4.9969,.6042,-.0175;-5.4484,-1.4714,.3554;-4.2264,2.5856,-.3851;-6.038,.9148,-.0377;3.705,1.6403,-.1947;3.591,2.1979,.7474; g16 Output=Unc_TS1_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 TS1_Conf3 lowest energy with carbene 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 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3558 1.2182 1.4396 1.4414 1.1401 1.5213 1.5228 1.5355 1.099 1.0951 1.5356 1.0985 1.096 1.5453 1.0956 1.0988 1.5454 1.0956 1.0991 1.1002 1.5181 1.4002 1.403 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 125.1411 117.1445 117.3685 108.3678 106.8911 109.6531 110.9712 106.4685 109.2139 113.3441 111.0914 107.2432 109.3376 110.452 111.3992 107.1521 110.8991 107.3848 109.8436 110.2729 111.3134 106.9751 111.8881 109.941 109.3411 109.82 109.3012 106.3937 111.65 109.9995 109.4868 109.8562 109.2674 106.4398 110.189 107.1811 112.2279 107.0953 112.0958 107.7639 120.5901 121.1853 118.2246 121.0747 119.3097 119.6156 120.9442 119.8049 119.2508 120.088 119.7533 120.1587 120.1911 119.7286 120.0802 119.4774 120.2906 120.2321 111.9531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D87 D88 D89 D90 D91 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 175.7938 -11.1605 104.6768 -81.7244 14.0449 129.0715 -104.9492 178.3023 57.5152 -58.3447 -66.4015 172.8114 56.9515 53.6879 -67.0992 177.0409 -178.0102 -57.4663 58.5249 64.4025 -175.0536 -59.0625 -54.1123 66.4316 -177.5772 -54.0752 -176.3833 67.1588 64.8014 -57.5067 -173.9645 -176.2386 61.4533 -55.0046 54.8798 177.1128 -66.2551 -63.9359 58.297 174.9291 177.4963 -60.2708 56.3614 55.2585 -60.9429 -179.064 177.6357 61.4343 -56.6868 -65.9986 177.8 59.6789 -55.6609 60.5941 178.5867 -177.9762 -61.7211 56.2715 65.6014 -178.1435 -60.151 118.0961 -61.9988 -117.2735 62.6316 0.3208 -179.7741 179.905 -0.1012 -0.0029 179.991 -179.9004 0.1334 0.0069 -179.9593 -0.006 179.989 -179.9998 -0.0048 -0.0022 -179.9845 179.9643 -0.0181 0.0107 179.9968 -179.9842 0.0018 -0.0067 -179.9928 179.9755 -0.0105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1037.1715503128 32 1.00e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.10764 0.00284 0.00457 0.00544 0.00642 0.00871 0.01571 0.01662 0.01682 0.01748 0.01778 0.02162 0.02195 0.02422 0.02481 0.02671 0.02788 0.02879 0.03530 0.03813 0.03919 0.03974 0.04060 0.04488 0.04866 0.05009 0.05044 0.05727 0.05863 0.06252 0.06493 0.06638 0.06958 0.07453 0.07512 0.07731 0.07863 0.08817 0.10852 0.11060 0.11177 0.11754 0.11804 0.12045 0.12214 0.12476 0.13060 0.15198 0.17665 0.19150 0.19237 0.19447 0.19606 0.19896 0.20263 0.21469 0.24102 0.24858 0.24967 0.25175 0.27026 0.27830 0.28140 0.28851 0.29754 0.31345 0.32171 0.32841 0.32890 0.33044 0.33079 0.33240 0.33882 0.33935 0.33993 0.34115 0.34355 0.35674 0.35986 0.36038 0.36056 0.36245 0.40150 0.41894 0.42411 0.46089 0.47284 0.47371 0.51209 0.84570 A2 A3 A4 R5 R1 1 -0.55877 0.53082 -0.44064 0.29346 0.11235 R3 R4 D10 D6 D19 1 2 0.00012390 0.00000001 0.00000008 0.00000008 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.53474 2.31564 2.70870 2.75057 2.13685 2.87254 2.87507 2.90160 2.07649 2.06999 2.90153 2.07553 2.07103 2.92005 2.07080 2.07564 2.92010 2.07085 2.07606 2.07734 2.86938 2.64817 2.65355 2.64062 2.05608 2.63719 2.05469 2.63823 2.05459 2.64164 2.05463 2.05398 2.07837 2.18201 2.08120 2.01419 1.90735 1.86965 1.90716 1.92621 1.87389 1.90403 1.97906 1.93315 1.87606 1.91317 1.92483 1.93920 1.87548 1.93002 1.87911 1.91752 1.92262 1.93871 1.87411 1.95213 1.91327 1.90742 1.91841 1.90806 1.86233 1.94775 1.91436 1.90916 1.91874 1.90879 1.86308 1.92232 1.87311 1.95634 1.87169 1.95502 1.88100 2.10538 2.11516 2.06264 2.11349 2.08181 2.08788 2.11109 2.08895 2.08314 2.09634 2.08993 2.09692 2.09826 2.08950 2.09542 2.08454 2.09983 2.09881 1.95768 3.07128 -0.19128 1.79648 -1.45473 0.23913 2.26394 -1.83168 3.10541 1.00153 -1.03181 -1.15567 3.02363 0.99029 0.94878 -1.15510 3.09475 -3.10263 -1.00139 1.03435 1.13086 -3.05109 -1.01535 -0.95646 1.14477 -3.10267 -0.94858 -3.08105 1.16676 1.12605 -1.00642 -3.04179 -3.07939 1.07133 -0.96405 0.96294 3.09363 -1.15165 -1.11210 1.01859 3.05650 3.09679 -1.05570 0.98221 0.96626 -1.06577 -3.12773 3.09579 1.06375 -0.99821 -1.14871 3.10244 1.04048 -0.97332 1.05960 3.11992 -3.10149 -1.06857 0.99175 1.14147 -3.10879 -1.04847 2.06238 -1.08061 -2.04967 1.09053 0.00511 -3.13788 3.13995 -0.00177 -0.00029 3.14118 -3.13987 0.00197 0.00036 -3.14099 0.00009 3.14132 -3.14138 -0.00014 -0.00022 -3.14157 3.14112 -0.00022 0.00005 -3.14158 -3.14118 0.00037 0.00002 -3.14154 3.14136 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 2.53476 2.31562 2.70873 2.75055 2.13685 2.87254 2.87507 2.90161 2.07649 2.06998 2.90153 2.07553 2.07103 2.92005 2.07080 2.07564 2.92010 2.07085 2.07606 2.07733 2.86938 2.64817 2.65355 2.64062 2.05608 2.63719 2.05469 2.63823 2.05459 2.64164 2.05463 2.05398 2.07837 2.18200 2.08112 2.01428 1.90732 1.86965 1.90719 1.92622 1.87388 1.90401 1.97904 1.93314 1.87606 1.91317 1.92483 1.93920 1.87549 1.93001 1.87912 1.91753 1.92262 1.93870 1.87412 1.95214 1.91327 1.90742 1.91841 1.90806 1.86233 1.94775 1.91436 1.90915 1.91874 1.90879 1.86308 1.92233 1.87311 1.95633 1.87170 1.95501 1.88100 2.10538 2.11516 2.06264 2.11349 2.08181 2.08788 2.11109 2.08895 2.08314 2.09634 2.08993 2.09692 2.09826 2.08950 2.09542 2.08454 2.09984 2.09881 1.95768 3.07129 -0.19125 1.79644 -1.45476 0.23917 2.26399 -1.83162 3.10549 1.00162 -1.03173 -1.15558 3.02374 0.99039 0.94884 -1.15503 3.09480 -3.10271 -1.00148 1.03427 1.13077 -3.05118 -1.01543 -0.95652 1.14472 -3.10272 -0.94859 -3.08106 1.16675 1.12603 -1.00644 -3.04181 -3.07940 1.07132 -0.96406 0.96294 3.09364 -1.15164 -1.11210 1.01860 3.05651 3.09679 -1.05571 0.98220 0.96623 -1.06582 -3.12777 3.09575 1.06371 -0.99825 -1.14874 3.10240 1.04044 -0.97328 1.05964 3.11997 -3.10146 -1.06853 0.99179 1.14151 -3.10875 -1.04842 2.06236 -1.08062 -2.04968 1.09052 0.00510 -3.13789 3.13995 -0.00177 -0.00029 3.14118 -3.13988 0.00196 0.00036 -3.14099 0.00009 3.14132 -3.14138 -0.00014 -0.00022 -3.14157 3.14112 -0.00022 0.00005 -3.14158 -3.14118 0.00037 0.00002 -3.14154 3.14136 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000844 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.342955e-11 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 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3413 1.2254 1.4334 1.4555 1.1308 1.5201 1.5214 1.5355 1.0988 1.0954 1.5354 1.0983 1.0959 1.5452 1.0958 1.0984 1.5452 1.0958 1.0986 1.0993 1.5184 1.4014 1.4042 1.3974 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0873 1.0869 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 125.0199 119.244 115.4045 109.2832 107.1228 109.2725 110.3636 107.3659 109.0928 113.3915 110.7615 107.4904 109.6164 110.2847 111.108 107.4573 110.582 107.6652 109.866 110.1578 111.0798 107.3787 111.849 109.6224 109.2872 109.9168 109.3237 106.7035 111.5978 109.6848 109.3867 109.9356 109.3655 106.7467 110.1408 107.3211 112.0898 107.2401 112.0142 107.7731 120.6295 121.1897 118.1808 121.094 119.2791 119.6269 120.9568 119.6881 119.3551 120.1112 119.7439 120.1449 120.2216 119.7197 120.0586 119.4356 120.3117 120.2528 112.1671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 175.9712 -10.9594 102.9306 -83.3502 13.701 129.7142 -104.9476 177.9268 57.3834 -59.1183 -66.2151 173.2415 56.7397 54.3611 -66.1823 177.316 -177.7674 -57.3756 59.2637 64.7934 -174.8148 -58.1755 -54.8011 65.5907 -177.77 -54.3496 -176.531 66.8505 64.5179 -57.6635 -174.282 -176.4361 61.3825 -55.236 55.1722 177.2519 -65.9844 -63.7188 58.361 175.1246 177.4329 -60.4874 56.2763 55.3628 -61.0642 -179.2057 177.3755 60.9485 -57.193 -65.8161 177.7569 59.6153 -55.7672 60.7104 178.7583 -177.7024 -61.2248 56.8231 65.4017 -178.1207 -60.0728 118.1658 -61.9142 -117.4373 62.4827 0.293 -179.787 179.9059 -0.1015 -0.0164 179.9762 -179.9015 0.1126 0.0204 -179.9655 0.005 179.9847 -179.9876 -0.0079 -0.0129 -179.9985 179.973 -0.0126 0.003 -179.999 -179.9766 0.0214 0.0009 -179.9971 179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2768,.3363,.0176;3.4381,-.7264,-.0563;2.1405,.8831,-.2972;5.488,.2673,.1292;2.0833,-.235,-.0816;1.3336,-.8612,-1.2478;1.3996,-.452,1.2616;-.128,-.3918,-1.2811;1.3839,-1.9516,-1.1196;1.8515,-.6217,-2.1824;-.0586,.0271,1.2178;1.4404,-1.5277,1.4806;1.9626,.0571,2.0522;-.8436,-.6401,.0658;-.6662,-.9023,-2.0873;-.1604,.6808,-1.5172;-.5509,-.1826,2.1739;-.0823,1.1183,1.0885;-.8258,-1.7249,.2481;-2.296,-.1995,.0343;-3.3264,-1.1274,.2278;-2.6436,1.1417,-.1864;-4.6656,-.733,.2028;-3.0768,-2.1723,.4002;-3.9795,1.5413,-.2123;-1.864,1.8839,-.3404;-4.9969,.6043,-.0175;-5.4484,-1.4714,.3554;-4.2265,2.5856,-.3851;-6.038,.9148,-.0377;3.705,1.6403,-.1947;3.591,2.1979,.7474; 0.000000 1.355836 0.000000 2.227542 2.081433 0.000000 1.218207 2.285546 3.430215 0.000000 2.268852 1.441427 1.140052 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AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2843,.3207,-.0157;-3.4359,-.7157,.0558;-2.1244,.8928,.299;-5.501,.2271,-.1279;-2.069,-.2166,.0875;-1.3256,-.8626,1.2454;-1.3949,-.4333,-1.2591;.1375,-.3983,1.2797;-1.3767,-1.9512,1.1043;-1.8359,-.6289,2.1861;.0648,.0408,-1.2146;-1.4372,-1.5076,-1.4839;-1.9548,.0877,-2.044;.8493,-.6397,-.0704;.6708,-.9212,2.0816;.1728,.6722,1.5229;.5498,-.1667,-2.1752;.0902,1.1304,-1.076;.8305,-1.7221,-.2613;2.3023,-.2002,-.0365;3.3336,-1.1273,-.238;2.6514,1.1402,.1946;4.6739,-.7331,-.2108;3.0834,-2.1707,-.4182;3.9883,1.5392,.2227;1.8708,1.8801,.3545;5.0064,.603,.0199;5.4565,-1.471,-.3696;4.2358,2.5824,.4034;6.0479,.9132,.0417;-3.7862,1.649,.1899;-3.6693,2.1992,-.7552; 1.8543211 0.2072925 0.2020451 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935209. 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= 3.90D-01 3.12D-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= 4.59D-01 2.52D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 8.18D-03 1.63D-02. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 4.73D-05 8.75D-04. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 8.79D-08 3.92D-05. 76 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 8.40D-11 7.40D-07. 5 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 6.76D-14 2.89D-08. 1 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 5.36D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.92D-16 Solved reduced A of dimension 547 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 1 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 -0.007562046 -0.001146754 -0.001434875 0.007195429 0.002286208 0.000684340 0.000669343 0.002171318 0.000479688 0.004924639 -0.001995462 0.000728480 -0.004093157 -0.000549101 0.000268517 0.000286206 0.000181009 -0.000275349 0.000589814 0.000555975 0.000345291 -0.000298337 0.000913578 0.000021121 -0.000230681 0.000007333 0.000385621 -0.000326048 0.000302858 -0.000413136 -0.000297125 0.000984498 -0.000504334 -0.000310843 -0.000130793 -0.000442993 -0.000253617 0.000437635 -0.000131699 0.000840406 -0.001309602 0.000295784 0.000447137 -0.000577593 -0.000135811 0.000322026 -0.000053889 0.000270040 0.000446006 -0.000529328 0.000275675 0.000416648 -0.000190760 -0.000157231 -0.000188730 0.000428948 -0.000078562 0.001293120 -0.000125497 -0.000058423 -0.000003032 -0.000902435 0.000146650 0.000507477 0.000916955 -0.000216058 -0.000455278 -0.000375496 0.000103229 0.000060142 -0.000023686 -0.000007166 -0.000151782 0.000510391 -0.000081451 0.000189133 -0.000190131 0.000026909 -0.000939396 0.000243124 -0.000032372 -0.000191402 -0.000151875 0.000022893 -0.000071163 0.000234229 -0.000037456 -0.000240721 0.000070413 -0.000005297 -0.001683617 -0.001725115 0.000586326 -0.000890552 -0.000266951 -0.000628348 0.007562046 0.001410023 7 -693.498297912 PT3052.600S 2026-05-20T00:19:53.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.614251 -0.460186 -0.495119 0.257113 0.060474 0.061349 0.028495 0.026636 -0.034850 0.171345 -0.070558 -0.055242 -0.000112 -0.003778 -0.003898 -0.095918 -0.00000 -19.19890 -19.14874 -10.31879 -10.26492 -10.24442 -10.19104 -10.19010 -10.18906 -10.18801 -10.18559 -10.18520 -10.18389 -10.18383 -10.18329 -10.18312 -10.18287 -1.10900 -1.02865 -0.85645 -0.83445 -0.77337 -0.74949 -0.73839 -0.73573 -0.71790 -0.63552 -0.62152 -0.60141 -0.58312 -0.56591 -0.55349 -0.50907 -0.49991 -0.48631 -0.46490 -0.45865 -0.44936 -0.43924 -0.43600 -0.42380 -0.41241 -0.40764 -0.39818 -0.38560 -0.38364 -0.36091 -0.35756 -0.35181 -0.34970 -0.33966 -0.32620 -0.32196 -0.30871 -0.29571 -0.28952 -0.24718 -0.24492 -0.23841 -0.10766 0.00093 0.00351 0.02361 0.08337 0.09994 0.10298 0.11982 0.13296 0.14752 0.15309 0.15449 0.16137 0.16903 0.17206 0.18047 0.18106 0.18670 0.18906 0.19516 0.20028 0.21098 0.23697 0.24822 0.25970 0.26344 0.26948 0.27514 0.28420 0.29031 0.31240 0.33342 0.34204 0.34959 0.36184 0.38663 0.47215 0.48529 0.51114 0.52061 0.53094 0.53896 0.54425 0.54858 0.55505 0.55892 0.56954 0.57411 0.58746 0.59133 0.60014 0.60750 0.60870 0.60993 0.61508 0.62445 0.62722 0.63539 0.64845 0.66222 0.67346 0.67818 0.68462 0.70493 0.72166 0.73744 0.75585 0.76001 0.77694 0.79557 0.81490 0.83374 0.84041 0.84561 0.84720 0.86031 0.86160 0.86483 0.86898 0.88414 0.89448 0.90636 0.91479 0.92254 0.93049 0.93764 0.94740 0.95431 0.96392 0.97624 0.97947 0.98957 1.01376 1.01809 1.03785 1.05529 1.06120 1.09033 1.11128 1.12315 1.15235 1.17112 1.19661 1.19851 1.22172 1.26673 1.31348 1.33880 1.34432 1.34970 1.39566 1.42177 1.43609 1.44241 1.47054 1.47610 1.49074 1.49994 1.50424 1.51940 1.52035 1.58169 1.58698 1.64608 1.65331 1.67733 1.68759 1.73816 1.74905 1.75514 1.77332 1.79774 1.81436 1.81840 1.82967 1.83603 1.85025 1.85583 1.88602 1.89297 1.91376 1.93307 1.95012 1.96483 1.97091 1.97733 1.98541 1.99430 2.01912 2.03373 2.04425 2.05343 2.06369 2.08608 2.08808 2.13287 2.14172 2.14990 2.15694 2.16495 2.18486 2.21449 2.24626 2.27597 2.28018 2.30970 2.31370 2.31670 2.36351 2.37478 2.40367 2.42573 2.45644 2.45837 2.47541 2.53457 2.54410 2.58469 2.59849 2.62206 2.64450 2.65384 2.67703 2.69283 2.72902 2.74460 2.75424 2.75564 2.76464 2.80904 2.84339 2.86294 2.90826 2.97520 3.04114 3.08166 3.18215 3.41266 3.96580 4.09396 4.12024 4.14610 4.16562 4.18674 4.21652 4.25868 4.31373 4.33968 4.40782 4.50432 4.55889 4.62284 4.66459 4.72191 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 H 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 0.613780 -0.456071 0.177692 -0.498146 0.074049 -0.275362 -0.265889 -0.281264 0.166026 0.166683 -0.279377 0.165322 0.158208 -0.175707 0.155954 0.152856 0.155562 0.149871 0.141377 0.171133 -0.216078 -0.203567 -0.150218 0.145345 -0.154018 0.148216 -0.153315 0.149878 0.149894 0.149404 -0.307291 0.225054 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 291.255 -1.311 250.708 2.591 16.372 137.269 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5739 -0.1654 -1.3907 5.7471 -129.9726 -90.3230 -94.9561 -0.5879 4.7753 -2.6098 -24.8887 14.7609 10.1278 -0.5879 4.7753 -2.6098 249.1882 -8.7092 -2.8417 10.7130 -0.8781 -18.4173 -23.4457 -5.7289 -8.1347 18.9236 -6976.7971 -564.3315 -401.0909 43.6053 40.4347 38.1259 -13.3943 11.8288 -9.7563 -1053.2270 -1109.5614 -171.2072 -31.4719 36.0777 7.4641 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -693.4982979 5.9E-9 3.78E-6 -18.506998,10.9506835,7.5563146,0.3874256,3.5433083,1.9650229 C01 [X(C14H16O2)] -2.1930374 -0.0704939 0.5460688 0.000002924 -0.000007423 0.000007409 0.000000112 0.000000540 0.000005795 -0.000003579 -0.000017159 0.000006538 -0.000003249 -0.000005935 0.000003863 0.000000913 0.000013511 -0.000005369 0.000001543 -0.000005202 0.000002863 -0.000000561 -0.000003115 0.000002292 0.000001226 0.000000185 0.000000040 -0.000001974 -0.000002373 0.000002374 0.000001763 -0.000002873 0.000002614 -0.000000907 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AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2852,.3233,.0188;3.4377,-.7134,-.0594;2.1249,.8954,-.293;5.5019,.2301,.1308;2.0704,-.2154,-.0884;1.328,-.8549,-1.2505;1.3961,-.4412,1.2566;-.1356,-.3917,-1.2824;1.38,-1.9442,-1.1163;1.8383,-.6148,-2.1896;-.064,.032,1.2147;1.4393,-1.5167,1.4748;1.9553,.0754,2.045;-.8475,-.6421,.066;-.6682,-.91,-2.0877;-.1718,.6804,-1.5189;-.5491,-.182,2.1737;-.0904,1.1223,1.0829;-.8278,-1.7257,.2501;-2.3009,-.2037,.0344;-3.3314,-1.133,.2297;-2.6512,1.1377,-.1884;-4.6721,-.7399,.2046;-3.0803,-2.1773,.4035;-3.9885,1.5357,-.2144;-1.8713,1.8793,-.3435;-5.0058,.5973,-.0178;-5.4541,-1.4795,.3586;-4.2369,2.5798,-.3887;-6.0476,.9067,-.038;3.7859,1.6523,-.1786;3.6683,2.1965,.7699; Gaussian 16 GINC-A2 ERMJ26 TS1_Conf3 lowest energy with 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;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2852,.3233,.0188;3.4377,-.7134,-.0594;2.1249,.8954,-.293;5.5019,.2301,.1308;2.0704,-.2154,-.0884;1.328,-.8549,-1.2505;1.3961,-.4412,1.2566;-.1356,-.3916,-1.2824;1.38,-1.9442,-1.1163;1.8383,-.6148,-2.1896;-.064,.032,1.2147;1.4393,-1.5167,1.4748;1.9553,.0754,2.045;-.8475,-.6421,.066;-.6682,-.91,-2.0877;-.1718,.6804,-1.5189;-.5491,-.182,2.1737;-.0904,1.1223,1.0829;-.8278,-1.7257,.2501;-2.3009,-.2037,.0344;-3.3314,-1.133,.2297;-2.6512,1.1377,-.1884;-4.6721,-.7399,.2046;-3.0803,-2.1773,.4035;-3.9885,1.5357,-.2144;-1.8713,1.8793,-.3435;-5.0058,.5973,-.0178;-5.4541,-1.4795,.3586;-4.2369,2.5798,-.3887;-6.0476,.9067,-.038;3.7859,1.6523,-.1786;3.6683,2.1965,.7699; TS1_Conf3 lowest energy with 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 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3413 1.2254 1.4334 1.4555 1.1308 1.5201 1.5214 1.5355 1.0988 1.0954 1.5354 1.0983 1.0959 1.5452 1.0958 1.0984 1.5452 1.0958 1.0986 1.0993 1.5184 1.4014 1.4042 1.3974 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0873 1.0869 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D87 D88 D89 D90 D91 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 175.9712 -10.9594 102.9306 -83.3502 13.701 129.7142 -104.9476 177.9268 57.3834 -59.1183 -66.2151 173.2415 56.7397 54.3611 -66.1823 177.316 -177.7674 -57.3756 59.2637 64.7934 -174.8148 -58.1755 -54.8011 65.5907 -177.77 -54.3496 -176.531 66.8505 64.5179 -57.6635 -174.282 -176.4361 61.3825 -55.236 55.1722 177.2519 -65.9844 -63.7188 58.361 175.1246 177.4329 -60.4874 56.2763 55.3628 -61.0642 -179.2057 177.3755 60.9485 -57.193 -65.8161 177.7569 59.6153 -55.7672 60.7104 178.7583 -177.7024 -61.2248 56.8231 65.4017 -178.1207 -60.0728 118.1658 -61.9142 -117.4373 62.4827 0.293 -179.787 179.9059 -0.1015 -0.0164 179.9762 -179.9015 0.1126 0.0204 -179.9655 0.005 179.9847 -179.9876 -0.0079 -0.0129 -179.9985 179.973 -0.0126 0.003 -179.999 -179.9766 0.0214 0.0009 -179.9971 179.9865 -0.0115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.09487 0.00283 0.00446 0.00485 0.00556 0.00778 0.01589 0.01655 0.01713 0.01746 0.01774 0.02140 0.02193 0.02418 0.02475 0.02660 0.02781 0.02874 0.03577 0.03834 0.03931 0.03999 0.04079 0.04509 0.04888 0.05013 0.05047 0.05664 0.05757 0.06257 0.06420 0.06584 0.06873 0.06975 0.07436 0.07704 0.07864 0.08738 0.10284 0.10752 0.11038 0.11173 0.11748 0.11919 0.12198 0.12457 0.13045 0.14776 0.17555 0.19102 0.19213 0.19417 0.19555 0.20016 0.20597 0.21432 0.23817 0.24848 0.24956 0.25169 0.26665 0.28020 0.28223 0.28943 0.29568 0.31373 0.32505 0.32946 0.32956 0.33075 0.33133 0.33288 0.33860 0.33969 0.34081 0.34118 0.34344 0.35647 0.35942 0.35969 0.36041 0.36187 0.39326 0.41670 0.42183 0.46370 0.47000 0.47095 0.50916 0.81502 A2 A3 A4 R5 R1 1 -0.57025 0.54658 -0.42541 0.25182 0.11923 R3 D6 D19 R4 D1 Angle between quadratic step and forces= 87.50 degrees. 1 2 0.00018348 0.00000002 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.53474 2.31564 2.70870 2.75057 2.13685 2.87254 2.87507 2.90160 2.07649 2.06999 2.90153 2.07553 2.07103 2.92005 2.07080 2.07564 2.92010 2.07085 2.07606 2.07734 2.86938 2.64817 2.65355 2.64062 2.05608 2.63719 2.05469 2.63823 2.05459 2.64164 2.05463 2.05398 2.07837 2.18201 2.08120 2.01419 1.90735 1.86965 1.90716 1.92621 1.87389 1.90403 1.97906 1.93315 1.87606 1.91317 1.92483 1.93920 1.87548 1.93002 1.87911 1.91752 1.92262 1.93871 1.87411 1.95213 1.91327 1.90742 1.91841 1.90806 1.86233 1.94775 1.91436 1.90916 1.91874 1.90879 1.86308 1.92232 1.87311 1.95634 1.87169 1.95502 1.88100 2.10538 2.11516 2.06264 2.11349 2.08181 2.08788 2.11109 2.08895 2.08314 2.09634 2.08993 2.09692 2.09826 2.08950 2.09542 2.08454 2.09983 2.09881 1.95768 3.07128 -0.19128 1.79648 -1.45473 0.23913 2.26394 -1.83168 3.10541 1.00153 -1.03181 -1.15567 3.02363 0.99029 0.94878 -1.15510 3.09475 -3.10263 -1.00139 1.03435 1.13086 -3.05109 -1.01535 -0.95646 1.14477 -3.10267 -0.94858 -3.08105 1.16676 1.12605 -1.00642 -3.04179 -3.07939 1.07133 -0.96405 0.96294 3.09363 -1.15165 -1.11210 1.01859 3.05650 3.09679 -1.05570 0.98221 0.96626 -1.06577 -3.12773 3.09579 1.06375 -0.99821 -1.14871 3.10244 1.04048 -0.97332 1.05960 3.11992 -3.10149 -1.06857 0.99175 1.14147 -3.10879 -1.04847 2.06238 -1.08061 -2.04967 1.09053 0.00511 -3.13788 3.13995 -0.00177 -0.00029 3.14118 -3.13987 0.00197 0.00036 -3.14099 0.00009 3.14132 -3.14138 -0.00014 -0.00022 -3.14157 3.14112 -0.00022 0.00005 -3.14158 -3.14118 0.00037 0.00002 -3.14154 3.14136 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 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 -0.00001 0.00002 0.00004 -0.00004 -0.00003 0.00005 0.00005 0.00006 0.00013 0.00014 0.00012 0.00014 0.00016 0.00014 0.00009 0.00010 0.00008 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00008 -0.00008 -0.00007 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 0.00006 0.00008 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 2.31562 2.70874 2.75054 2.13685 2.87253 2.87507 2.90161 2.07649 2.06998 2.90153 2.07553 2.07102 2.92005 2.07080 2.07564 2.92010 2.07085 2.07606 2.07733 2.86938 2.64817 2.65355 2.64062 2.05608 2.63719 2.05469 2.63823 2.05459 2.64164 2.05463 2.05398 2.07837 2.18199 2.08109 2.01432 1.90731 1.86965 1.90720 1.92623 1.87387 1.90400 1.97904 1.93313 1.87606 1.91318 1.92483 1.93920 1.87549 1.93000 1.87911 1.91753 1.92262 1.93871 1.87412 1.95214 1.91327 1.90742 1.91840 1.90806 1.86233 1.94776 1.91436 1.90915 1.91873 1.90879 1.86308 1.92234 1.87311 1.95632 1.87170 1.95501 1.88100 2.10538 2.11516 2.06264 2.11349 2.08181 2.08788 2.11109 2.08895 2.08314 2.09634 2.08993 2.09692 2.09826 2.08950 2.09542 2.08454 2.09984 2.09881 1.95767 3.07130 -0.19124 1.79644 -1.45477 0.23917 2.26399 -1.83162 3.10554 1.00167 -1.03168 -1.15553 3.02379 0.99043 0.94887 -1.15500 3.09483 -3.10275 -1.00152 1.03423 1.13073 -3.05122 -1.01547 -0.95654 1.14469 -3.10274 -0.94860 -3.08106 1.16674 1.12602 -1.00645 -3.04182 -3.07941 1.07131 -0.96407 0.96294 3.09363 -1.15165 -1.11210 1.01859 3.05650 3.09678 -1.05571 0.98219 0.96621 -1.06584 -3.12779 3.09574 1.06369 -0.99827 -1.14876 3.10237 1.04042 -0.97326 1.05967 3.12000 -3.10143 -1.06850 0.99183 1.14154 -3.10872 -1.04839 2.06234 -1.08064 -2.04970 1.09050 0.00508 -3.13791 3.13995 -0.00177 -0.00029 3.14117 -3.13988 0.00196 0.00036 -3.14099 0.00009 3.14133 -3.14138 -0.00014 -0.00023 -3.14157 3.14112 -0.00022 0.00005 -3.14157 -3.14118 0.00037 0.00001 -3.14154 3.14136 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001210 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.475238e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3413 1.2254 1.4334 1.4555 1.1308 1.5201 1.5214 1.5355 1.0988 1.0954 1.5354 1.0983 1.0959 1.5452 1.0958 1.0984 1.5452 1.0958 1.0986 1.0993 1.5184 1.4014 1.4042 1.3974 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0873 1.0869 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 4 1 2 2 2 3 3 6 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 4 31 31 5 3 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 32 125.0199 119.244 115.4045 109.2832 107.1228 109.2725 110.3636 107.3659 109.0928 113.3915 110.7615 107.4904 109.6164 110.2847 111.108 107.4573 110.582 107.6652 109.866 110.1578 111.0798 107.3787 111.849 109.6224 109.2872 109.9168 109.3237 106.7035 111.5978 109.6848 109.3867 109.9356 109.3655 106.7467 110.1408 107.3211 112.0898 107.2401 112.0142 107.7731 120.6295 121.1897 118.1808 121.094 119.2791 119.6269 120.9568 119.6881 119.3551 120.1112 119.7439 120.1449 120.2216 119.7197 120.0586 119.4356 120.3117 120.2528 112.1671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 4 31 2 4 1 1 1 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 32 32 3 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 175.9712 -10.9594 102.9306 -83.3502 13.701 129.7142 -104.9476 177.9268 57.3834 -59.1183 -66.2151 173.2415 56.7397 54.3611 -66.1823 177.316 -177.7674 -57.3756 59.2637 64.7934 -174.8148 -58.1755 -54.8011 65.5907 -177.77 -54.3496 -176.531 66.8505 64.5179 -57.6635 -174.282 -176.4361 61.3825 -55.236 55.1722 177.2519 -65.9844 -63.7188 58.361 175.1246 177.4329 -60.4874 56.2763 55.3628 -61.0642 -179.2057 177.3755 60.9485 -57.193 -65.8161 177.7569 59.6153 -55.7672 60.7104 178.7583 -177.7024 -61.2248 56.8231 65.4017 -178.1207 -60.0728 118.1658 -61.9142 -117.4373 62.4827 0.293 -179.787 179.9059 -0.1015 -0.0164 179.9762 -179.9015 0.1126 0.0204 -179.9655 0.005 179.9847 -179.9876 -0.0079 -0.0129 -179.9985 179.973 -0.0126 0.003 -179.999 -179.9766 0.0214 0.0009 -179.9971 179.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1035.8901898361 32 32 32 1.00e+00 60 F 0.000000 1.341326 0.000000 2.256428 2.089594 0.000000 1.225382 2.277533 3.467913 0.000000 2.281934 1.455537 1.130774 3.467259 0.000000 3.427021 2.426887 2.148342 4.528449 1.520082 0.000000 3.234770 2.444278 2.172291 4.309941 1.521423 2.541989 0.000000 4.663460 3.790502 2.783037 5.845099 2.514561 1.535463 2.965676 0.000000 3.856238 2.620347 3.048960 4.824238 2.126522 1.098833 2.808940 2.175993 0.000000 3.427045 2.665654 2.441319 4.418210 2.151403 1.095389 3.478836 2.183790 1.769036 0.000000 4.520049 3.800158 2.794608 5.673915 2.512909 2.966695 1.535425 2.533742 3.379873 3.952970 0.000000 3.688468 2.644382 3.068112 4.621908 2.129600 2.806723 1.098324 3.368688 2.626724 3.794768 2.173966 0.000000 3.097624 2.692283 2.483362 4.033108 2.156163 3.481289 1.095939 3.957463 3.795197 4.292063 2.183817 1.768178 0.000000 5.222983 4.287708 3.365749 6.409397 2.952992 2.551738 2.547937 1.545222 2.838107 3.507413 1.545248 2.824767 3.505342 0.000000 5.522178 4.583781 3.779118 6.655192 3.461122 2.165308 3.957977 1.095819 2.491615 2.525825 3.486801 4.183385 4.993272 2.177656 0.000000 4.728302 4.135375 2.612254 5.925802 2.806410 2.162918 3.379289 1.098382 3.075450 2.483459 2.811455 4.047811 4.194236 2.171959 1.760441 0.000000 5.316919 4.600459 3.794151 6.399812 3.461189 3.962537 2.166091 3.487076 4.201275 4.992537 1.095846 2.494767 2.520901 2.177938 4.324790 3.810688 0.000000 4.573480 4.137938 2.617623 5.742496 2.798241 3.371303 2.164329 2.808648 4.049896 4.176868 1.098605 3.075422 2.491312 2.172685 3.810037 2.640256 1.761135 0.000000 5.513206 4.394973 3.985456 6.626086 3.285629 2.767316 2.758443 2.146527 2.605618 3.780831 2.145482 2.585222 3.769825 1.099279 2.481199 3.057611 2.482116 3.057512 0.000000 6.607224 5.762031 4.572001 7.815477 4.373045 3.904373 3.901061 2.541254 4.231121 4.716795 2.540146 4.217601 4.715513 1.518411 2.769115 2.779840 2.765163 2.782802 2.129085 0.000000 7.757507 6.788331 5.844607 8.938440 5.488428 4.896817 4.887001 3.612425 4.966582 5.731284 3.606014 4.945436 5.718861 2.537232 3.537394 4.040978 3.524917 4.039645 2.572856 1.401351 0.000000 6.987101 6.365384 4.783344 8.209638 4.912612 4.575154 4.578367 3.140669 5.158406 5.218319 3.144002 5.152131 5.228416 2.546706 3.425273 2.850705 3.426401 2.859002 3.422876 1.404198 2.407102 0.000000 9.022124 8.114189 7.008649 10.220410 6.769196 6.175092 6.165967 4.786688 6.310508 6.937781 4.780223 6.290172 6.926377 3.828328 4.616810 5.023986 4.603047 5.023070 3.968901 2.436999 1.397353 2.786450 0.000000 7.787964 6.696448 6.084497 8.917647 5.533611 4.890602 4.876515 3.834367 4.717851 5.775664 3.825837 4.691588 5.755614 2.730581 3.691977 4.507950 3.677250 4.504306 2.302413 2.153822 1.088029 3.394755 2.153969 0.000000 8.365327 7.760902 6.147338 9.586008 6.308094 5.920574 5.921650 4.438471 6.460910 6.517432 4.439049 6.452285 6.524295 3.832391 4.529336 4.123153 4.525859 4.129046 4.565334 2.436250 2.784112 1.395539 2.412749 3.872130 0.000000 6.360394 5.915098 4.115810 7.570234 4.470929 4.305045 4.315167 3.008523 5.078068 4.836216 3.017736 5.079285 4.858148 2.751968 3.502801 2.388955 3.511924 2.403961 3.799626 2.160172 3.396324 1.087294 3.873692 4.298401 2.148818 0.000000 9.295136 8.544779 7.142232 10.515171 7.123042 6.614029 6.609613 5.127983 6.960175 7.281977 5.124439 6.945259 7.279063 4.339869 5.037005 5.062392 5.027171 5.064403 4.787860 2.821473 2.420546 2.421880 1.396089 3.403512 1.397893 3.402189 0.000000 9.910560 8.934529 7.969017 11.090882 7.642963 6.998256 6.986373 5.671173 7.006783 7.772959 5.663038 6.983271 7.756346 4.691143 5.404917 6.007668 5.388611 6.005226 4.634038 3.416857 2.154570 3.873661 1.087242 2.474628 3.401095 4.960921 2.157705 0.000000 8.825194 8.357841 6.581690 10.031704 6.905402 6.595999 6.600282 5.142821 7.248772 7.096185 5.145388 7.243840 7.109013 4.698414 5.272626 4.627102 5.271934 4.634980 5.528719 3.416818 3.871350 2.152698 3.400252 4.959375 1.087261 2.467573 2.158428 4.303168 0.000000 10.349395 9.622697 8.176445 11.570499 8.195272 7.679329 7.674694 6.179452 8.028607 8.314480 6.175533 8.013424 8.311201 5.426786 6.036504 6.063739 6.025799 6.065518 5.853042 3.908390 3.407306 3.407573 2.159204 4.302442 2.160205 4.298924 1.086918 2.490661 2.490094 0.000000 1.433383 2.394216 1.828940 2.250155 2.537635 3.671040 3.486233 4.557914 4.427542 3.602426 4.403259 4.275874 3.283569 5.176229 5.481718 4.290058 5.262160 4.110713 5.734263 6.367101 7.653875 6.457616 8.798174 7.883554 7.775369 5.664126 8.856250 9.771080 8.078966 9.862704 0.000000 2.110412 3.034612 2.281372 2.763628 3.017827 4.343972 3.515269 5.037859 5.093121 4.473389 4.337407 4.387878 3.009818 5.380156 6.051540 4.720525 5.041244 3.921665 5.989085 6.475601 7.770052 6.478777 8.860254 8.050365 7.748007 5.659208 8.855354 9.843735 7.998793 9.834303 1.099826 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;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2843,.3207,-.0157;-3.4359,-.7157,.0558;-2.1244,.8928,.299;-5.501,.2271,-.1279;-2.069,-.2166,.0875;-1.3256,-.8626,1.2454;-1.3949,-.4333,-1.2591;.1375,-.3983,1.2797;-1.3767,-1.9512,1.1043;-1.8359,-.6289,2.1861;.0648,.0408,-1.2146;-1.4372,-1.5076,-1.4839;-1.9548,.0877,-2.044;.8493,-.6397,-.0704;.6708,-.9212,2.0816;.1728,.6722,1.5229;.5498,-.1667,-2.1752;.0902,1.1304,-1.076;.8305,-1.7221,-.2613;2.3023,-.2002,-.0365;3.3336,-1.1273,-.238;2.6514,1.1402,.1946;4.6739,-.7331,-.2108;3.0834,-2.1707,-.4182;3.9883,1.5392,.2227;1.8708,1.8801,.3545;5.0064,.603,.0199;5.4565,-1.471,-.3696;4.2358,2.5824,.4034;6.0479,.9132,.0417;-3.7862,1.649,.1899;-3.6693,2.1992,-.7552; 1.8543211 0.2072925 0.2020451 1 -693.498297912 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=706935209. 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= 2.10D+02 6.43D+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= 5.98D+01 1.96D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 6.14D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 2.48D-03 4.39D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 4.06D-06 2.13D-04. 72 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 3.99D-09 6.38D-06. 7 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 3.11D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 2.03D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 562 with 99 vectors. Isotropic polarizability for W= 0.000000 188.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1925.200S 2026-05-20T00:21:56.000 -19.19890 -19.14874 -10.31879 -10.26492 -10.24442 -10.19104 -10.19010 -10.18906 -10.18801 -10.18559 -10.18520 -10.18389 -10.18383 -10.18329 -10.18312 -10.18287 -1.10900 -1.02865 -0.85645 -0.83445 -0.77337 -0.74949 -0.73839 -0.73573 -0.71790 -0.63552 -0.62152 -0.60141 -0.58312 -0.56591 -0.55349 -0.50907 -0.49991 -0.48631 -0.46490 -0.45865 -0.44936 -0.43924 -0.43600 -0.42380 -0.41241 -0.40764 -0.39818 -0.38560 -0.38364 -0.36091 -0.35756 -0.35181 -0.34970 -0.33966 -0.32620 -0.32196 -0.30871 -0.29571 -0.28952 -0.24718 -0.24492 -0.23841 -0.10766 0.00093 0.00351 0.02361 0.08337 0.09994 0.10298 0.11982 0.13296 0.14752 0.15309 0.15449 0.16137 0.16903 0.17206 0.18047 0.18106 0.18670 0.18906 0.19516 0.20028 0.21098 0.23697 0.24822 0.25970 0.26344 0.26948 0.27514 0.28420 0.29031 0.31240 0.33342 0.34204 0.34959 0.36184 0.38663 0.47215 0.48529 0.51114 0.52061 0.53094 0.53896 0.54425 0.54858 0.55505 0.55892 0.56954 0.57411 0.58746 0.59133 0.60014 0.60750 0.60870 0.60993 0.61508 0.62445 0.62722 0.63539 0.64845 0.66222 0.67346 0.67818 0.68462 0.70493 0.72166 0.73744 0.75585 0.76001 0.77694 0.79557 0.81490 0.83374 0.84041 0.84561 0.84720 0.86031 0.86160 0.86483 0.86898 0.88414 0.89448 0.90636 0.91479 0.92254 0.93049 0.93764 0.94740 0.95431 0.96392 0.97624 0.97947 0.98957 1.01376 1.01809 1.03785 1.05529 1.06120 1.09033 1.11128 1.12315 1.15235 1.17112 1.19661 1.19851 1.22172 1.26673 1.31348 1.33880 1.34432 1.34970 1.39566 1.42177 1.43609 1.44241 1.47054 1.47610 1.49074 1.49994 1.50424 1.51940 1.52035 1.58169 1.58698 1.64608 1.65331 1.67733 1.68759 1.73816 1.74905 1.75514 1.77332 1.79774 1.81436 1.81840 1.82967 1.83603 1.85025 1.85583 1.88602 1.89297 1.91376 1.93307 1.95012 1.96483 1.97091 1.97733 1.98541 1.99430 2.01912 2.03373 2.04425 2.05343 2.06369 2.08608 2.08808 2.13287 2.14172 2.14990 2.15694 2.16495 2.18486 2.21449 2.24626 2.27597 2.28018 2.30970 2.31370 2.31670 2.36351 2.37478 2.40367 2.42573 2.45644 2.45837 2.47541 2.53457 2.54410 2.58469 2.59849 2.62206 2.64450 2.65384 2.67703 2.69283 2.72902 2.74460 2.75424 2.75564 2.76464 2.80904 2.84339 2.86294 2.90826 2.97520 3.04114 3.08166 3.18215 3.41266 3.96580 4.09396 4.12024 4.14610 4.16562 4.18674 4.21652 4.25868 4.31373 4.33968 4.40782 4.50432 4.55889 4.62284 4.66459 4.72191 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 H 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 0.613781 -0.456072 0.177692 -0.498147 0.074049 -0.275362 -0.265890 -0.281264 0.166026 0.166683 -0.279377 0.165322 0.158208 -0.175707 0.155954 0.152856 0.155562 0.149872 0.141377 0.171133 -0.216078 -0.203566 -0.150219 0.145345 -0.154018 0.148216 -0.153315 0.149878 0.149894 0.149404 -0.307290 0.225054 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.613781 -0.456072 -0.498147 0.251741 0.057347 0.057640 0.027546 0.026056 -0.034330 0.171133 -0.070734 -0.055350 -0.000341 -0.004124 -0.003911 -0.082236 0.00000 253.401 -5.416 195.269 0.183 9.751 118.259 289.770 3.066 250.270 2.707 17.347 137.331 -182.7702 -6.2583 -0.0002 0.0004 0.0009 5.9854 22.0131 40.0967 42.8020 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 -182.7356 39.9653 42.3505 67.8490 91.6534 134.0500 163.0237 221.4425 235.8158 286.1524 293.8872 363.3620 385.8623 418.8665 428.2808 472.4305 485.8237 512.2950 549.1996 561.1438 624.0070 633.7402 670.2670 718.6776 774.4097 777.9592 801.8968 807.5892 866.1174 868.9182 914.3021 921.9034 934.4278 940.0671 971.7284 976.6365 987.6587 988.8622 1001.8034 1015.0867 1033.4809 1039.6050 1061.0265 1082.8559 1104.5755 1115.7626 1150.5275 1176.6512 1192.1539 1216.2574 1229.2712 1248.6563 1271.1391 1293.2323 1321.2462 1328.7025 1344.8107 1363.2983 1366.6795 1374.0608 1381.7317 1396.0555 1396.7749 1425.9000 1432.4869 1497.6120 1498.8383 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