Gaussian 16 GINC-A4 ERMJ26 TS1_Conf3 lowest energy with carbene ES64L-G16RevC.01 19-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 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 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)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] 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 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:.2082,3.237,-.9434;-.8122,3.7197,-.0991;-1.1261,1.6614,-.5769;1.1232,3.9113,-1.3098;-1.8023,2.7522,-.1163;-2.1868,2.216,1.2365;-2.922,2.9524,-1.1055;-3.0755,.9686,1.1159;-2.724,3.0398,1.7348;-1.2774,2.0109,1.8061;-3.7699,1.6778,-1.2319;-3.5312,3.7823,-.7143;-2.5192,3.2787,-2.0697;-4.2608,1.1662,.1427;-3.4553,.6934,2.1059;-2.4483,.1383,.7734;-4.6277,1.8659,-1.8862;-3.1684,.8991,-1.719;-4.9153,1.9435,.5645;-5.0717,-.1095,0;-6.4101,-.1624,.4057;-4.4887,-1.2683,-.5364;-7.1516,-1.34,.2823;-6.8771,.7266,.8244;-5.2253,-2.4462,-.6596;-3.4482,-1.2522,-.8496;-6.561,-2.4865,-.2508;-8.1895,-1.3601,.6041;-4.755,-3.3343,-1.0739;-7.135,-3.4041,-.3467;-.0766,1.8065,-1.2115;-.3049,1.5689,-2.2552; g16 Output=Unc_TS1_Conf1_3_Carbene.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=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 31 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 1.4096 1.1942 1.483 1.3844 1.235 1.5051 1.5074 1.5363 1.1025 1.0925 1.5361 1.1013 1.0947 1.5463 1.0955 1.0955 1.5467 1.0951 1.098 1.1002 1.5183 1.3995 1.4037 1.3971 1.088 1.3947 1.0867 1.3955 1.0868 1.3974 1.087 1.0865 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 2 2 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 3 1 1 1 2 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 31 31 4 31 31 5 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 3 32 32 123.0321 107.4316 129.5134 105.7219 114.864 116.5243 116.5754 111.5007 105.3398 108.8348 111.1192 111.7124 108.0719 110.7196 106.1302 110.1354 110.4373 112.2081 106.9681 112.8932 109.4893 107.9828 109.5806 109.8134 106.8939 112.1169 109.8143 108.8199 109.8334 109.4824 106.6149 111.0017 107.7541 111.1706 107.2096 111.3399 108.1732 121.0159 120.5116 118.4713 120.9203 119.4182 119.6614 120.7733 119.7026 119.5205 120.1046 119.7554 120.14 120.2204 119.682 120.0976 119.51 120.2575 120.2325 100.5799 114.947 106.6883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 31 2 2 4 4 1 1 2 2 2 7 7 7 2 2 2 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 1 1 2 2 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 31 31 5 5 6 6 6 6 6 6 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 3 32 3 32 6 7 8 9 10 8 9 10 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 30 168.5818 -13.0081 1.0409 115.188 179.3132 -66.5398 123.922 -94.5986 -168.7567 70.6045 -45.0816 49.7843 -70.8546 173.4594 167.7031 -72.4277 43.0153 -51.4817 68.3875 -176.1695 -49.384 -171.7514 72.2105 67.8069 -54.5605 -170.5986 -171.4128 66.2199 -49.8183 52.7367 175.1288 -68.5184 -64.5175 57.8746 174.2274 176.2384 -61.3695 54.9833 52.6455 -64.4636 177.1647 174.9617 57.8526 -60.5191 -67.9089 174.9819 56.6102 -54.3721 63.0696 -178.7953 -176.7533 -59.3116 58.8234 66.5011 -176.0572 -57.9221 116.744 -62.8499 -118.9279 61.4781 -1.3747 179.0314 -179.543 0.3518 0.0591 179.9538 179.4614 0.1547 -0.1428 -179.4494 0.0297 179.9554 -179.8647 0.061 0.1381 -179.76 179.446 -0.4522 -0.0365 179.9168 -179.9619 -0.0086 -0.0466 -179.9999 179.8511 -0.1022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1049.8643579283 32 1.00e+00 60 F Berny optimization. saddle point Step number 72 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03238 0.00010 0.00218 0.00647 0.00683 0.00882 0.01361 0.01626 0.01722 0.01755 0.01877 0.02168 0.02215 0.02376 0.02471 0.02663 0.02750 0.02838 0.03276 0.03767 0.03996 0.04127 0.04162 0.04508 0.04760 0.05063 0.05131 0.05281 0.06006 0.06302 0.06799 0.07007 0.07405 0.07717 0.07994 0.08128 0.08854 0.09910 0.11235 0.11378 0.11922 0.12291 0.12573 0.12600 0.13151 0.15998 0.17155 0.18474 0.19073 0.19221 0.19475 0.19593 0.20622 0.21616 0.22982 0.24426 0.24945 0.25095 0.25566 0.26795 0.27973 0.28395 0.29147 0.29649 0.31518 0.32391 0.32597 0.32940 0.33190 0.33435 0.33703 0.34088 0.34232 0.34372 0.34761 0.34781 0.35587 0.35911 0.35976 0.36118 0.36213 0.41837 0.42398 0.47174 0.47260 0.51126 0.54216 0.73559 0.95509 3.99649 R5 A3 A2 D8 A56 1 0.79841 -0.22263 0.20282 -0.15854 -0.12530 D11 D10 D9 D38 D35 1 2 0.00029087 0.00000004 0.00000020 0.00000020 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 2.56216 2.30208 2.72041 2.72390 3.29026 2.87481 2.87761 2.90168 2.07690 2.06938 2.90184 2.07593 2.07111 2.92015 2.07037 2.07634 2.92040 2.07041 2.07692 2.07900 2.86871 2.64592 2.65128 2.63865 2.05598 2.63536 2.05478 2.63645 2.05392 2.63963 2.05395 2.05339 2.08010 2.18412 2.04456 2.04847 1.89138 1.91381 1.93681 1.97823 1.93891 1.87175 1.90830 1.92775 1.94428 1.87016 1.93555 1.87422 1.91713 1.92463 1.94279 1.86707 1.95282 1.91883 1.90836 1.91672 1.90767 1.85692 1.94866 1.91985 1.91091 1.91735 1.90708 1.85772 1.92316 1.87066 1.95875 1.86917 1.95644 1.88084 2.10469 2.11508 2.06341 2.11315 2.08235 2.08769 2.11087 2.09099 2.08132 2.09593 2.09009 2.09717 2.09773 2.08966 2.09580 2.08527 2.09947 2.09845 1.54247 1.95395 1.74935 3.06818 -0.19479 0.07502 1.82695 3.10490 -1.42636 2.25272 -1.83171 3.11196 1.00383 -1.01831 0.93703 -1.17110 3.08995 -3.10686 -1.00298 1.02145 -0.94444 1.15945 -3.09931 -0.94379 -3.07847 1.17214 1.13100 -1.00368 -3.03625 -3.07594 1.07256 -0.96001 0.95783 3.09120 -1.15637 -1.11589 1.01748 3.05309 3.09790 -1.05192 0.98369 0.96444 -1.06365 -3.12526 3.10033 1.07223 -0.98937 -1.15189 3.10320 1.04159 -0.97147 1.05757 3.11693 -3.10627 -1.07724 0.98212 1.14496 -3.10919 -1.04983 2.06117 -1.08208 -2.04681 1.09313 0.00560 -3.13765 3.13993 -0.00177 -0.00005 3.14143 -3.13985 0.00233 0.00012 -3.14088 -0.00010 3.14140 -3.14159 -0.00008 -0.00004 -3.14132 3.14097 -0.00032 0.00019 3.14154 -3.14132 0.00003 -0.00012 -3.14147 3.14117 -0.00018 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -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 -0.00003 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -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 0.00002 -0.00002 0.00003 -0.00003 -0.00056 -0.00001 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0.00013 0.00015 0.00013 0.00016 0.00016 0.00018 0.00021 0.00021 0.00016 0.00019 0.00019 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00015 -0.00016 -0.00016 -0.00003 -0.00002 0.00001 -0.00006 -0.00005 -0.00002 -0.00006 -0.00006 -0.00002 -0.00043 -0.00043 -0.00044 -0.00045 -0.00042 -0.00042 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 2.56220 2.30205 2.72046 2.72388 3.28966 2.87481 2.87760 2.90169 2.07690 2.06938 2.90183 2.07593 2.07111 2.92017 2.07037 2.07634 2.92040 2.07041 2.07692 2.07900 2.86870 2.64590 2.65129 2.63865 2.05598 2.63535 2.05478 2.63644 2.05392 2.63964 2.05395 2.05339 2.08011 2.18411 2.04446 2.04859 1.89130 1.91381 1.93683 1.97821 1.93895 1.87172 1.90830 1.92776 1.94427 1.87015 1.93553 1.87419 1.91716 1.92462 1.94281 1.86707 1.95285 1.91881 1.90838 1.91670 1.90766 1.85691 1.94864 1.91988 1.91089 1.91737 1.90707 1.85772 1.92316 1.87066 1.95871 1.86917 1.95645 1.88086 2.10475 2.11502 2.06341 2.11315 2.08235 2.08769 2.11088 2.09097 2.08133 2.09593 2.09009 2.09717 2.09772 2.08966 2.09580 2.08528 2.09947 2.09844 1.54259 1.95389 1.74930 3.06828 -0.19460 0.07481 1.82673 3.10475 -1.42650 2.25270 -1.83173 3.11193 1.00378 -1.01833 0.93698 -1.17116 3.08991 -3.10695 -1.00310 1.02133 -0.94452 1.15933 -3.09942 -0.94365 -3.07832 1.17231 1.13113 -1.00354 -3.03609 -3.07583 1.07269 -0.95986 0.95797 3.09136 -1.15621 -1.11571 1.01769 3.05330 3.09806 -1.05173 0.98388 0.96433 -1.06377 -3.12538 3.10021 1.07210 -0.98950 -1.15204 3.10304 1.04143 -0.97150 1.05754 3.11694 -3.10633 -1.07729 0.98210 1.14490 -3.10925 -1.04985 2.06074 -1.08251 -2.04725 1.09268 0.00518 -3.13807 3.13993 -0.00176 -0.00005 3.14144 -3.13985 0.00231 0.00012 -3.14091 -0.00011 3.14141 3.14159 -0.00008 -0.00004 -3.14133 3.14099 -0.00030 0.00019 3.14154 -3.14132 0.00003 -0.00012 -3.14147 3.14117 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001040 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.949301e-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 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 31 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 1.7411 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 2 2 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 3 1 1 1 2 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 31 31 4 31 31 5 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 3 32 32 125.1411 117.1445 117.3685 108.3678 109.6531 110.9713 113.3441 111.0915 107.2433 109.3377 110.452 111.3992 107.1521 110.8991 107.3848 109.8436 110.2729 111.3134 106.9751 111.8881 109.9411 109.3411 109.82 109.3012 106.3937 111.6501 109.9996 109.4868 109.8561 109.2674 106.4397 110.1889 107.1811 112.2279 107.0953 112.0958 107.7639 120.59 121.1853 118.2246 121.0747 119.3097 119.6156 120.9442 119.805 119.2508 120.0879 119.7533 120.1588 120.1911 119.7286 120.0802 119.4774 120.2905 120.2321 88.3771 111.9531 100.2302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 31 2 2 4 4 1 1 2 2 2 7 7 7 2 2 2 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 1 1 2 2 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 31 31 5 5 6 6 6 6 6 6 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 3 32 3 32 6 7 8 9 10 8 9 10 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 23 175.7938 -11.1605 4.2986 104.6768 177.8975 -81.7243 129.0714 -104.9492 178.3023 57.5152 -58.3447 53.6879 -67.0992 177.041 -178.0102 -57.4663 58.5249 -54.1123 66.4316 -177.5772 -54.0752 -176.3833 67.1588 64.8015 -57.5066 -173.9645 -176.2386 61.4532 -55.0046 54.8798 177.1128 -66.2552 -63.9359 58.2971 174.9291 177.4963 -60.2708 56.3613 55.2584 -60.9429 -179.064 177.6357 61.4343 -56.6868 -65.9986 177.8 59.6789 -55.6609 60.5941 178.5867 -177.9762 -61.7212 56.2714 65.6015 -178.1435 -60.1509 118.0961 -61.9988 -117.2735 62.6316 0.3208 -179.7741 179.905 -0.1012 -0.0029 179.9909 -179.9004 0.1333 0.0069 -179.9594 -0.006 179.989 180.0002 -0.0047 -0.0022 -179.9845 179.9643 -0.0181 0.0108 179.9968 -179.9842 0.0018 -0.0068 -179.9928 179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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IDoAtm=11111111111111111111111111111111 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= 2.75D-01 2.11D-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= 2.89D-01 1.76D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 4.23D-03 1.46D-02. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 1.71D-05 5.26D-04. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 2.91D-08 1.90D-05. 79 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 2.91D-11 5.29D-07. 5 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 2.21D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 549 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 -0.014987751 -0.030921363 -0.010454445 -0.002754701 0.007233184 0.013548019 0.010372552 -0.007692974 0.004326329 0.011380939 0.009761828 -0.001760393 0.009297146 -0.000509055 -0.017426029 -0.001491637 0.001593571 -0.002154887 -0.002321957 0.001931928 0.001496359 -0.000525830 0.002450455 0.001341746 0.000986921 -0.000985612 0.001083486 0.000385300 0.000628091 0.001625584 0.000024665 0.001487741 -0.000084671 -0.001478885 -0.000059969 -0.000285812 -0.000015329 -0.000472866 0.001065423 0.000277598 -0.000385495 -0.001218820 0.000308825 -0.000934240 -0.000399341 -0.000457190 -0.001750205 -0.000443521 -0.000206699 -0.000434192 0.000089645 -0.000107689 0.000047779 -0.000225658 0.000467690 -0.000123632 0.000325410 0.000080072 -0.000369566 0.000185869 0.000022465 -0.000410092 -0.000198027 -0.001771473 -0.000362639 0.001249234 0.000317921 0.000034998 -0.000138425 0.000036910 0.000017410 -0.000031137 0.000234598 -0.000007221 -0.000207070 0.000069728 -0.000565730 -0.000530397 0.000179307 0.000602677 0.000027395 0.000000201 0.000025198 0.000001634 -0.000127271 0.000054844 0.000003266 0.000046948 -0.000003222 -0.000012402 -0.010624977 0.019497184 0.009486056 0.002381602 0.000621187 -0.000284420 0.030921363 0.005572311 7 -693.476487692 PT14926.900S 2026-05-19T21:53:48.000 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 0.584862 -0.458369 -0.455956 0.149889 0.075137 0.078941 0.039039 0.027393 -0.054796 0.183336 -0.069505 -0.055097 0.005609 0.003398 0.004560 -0.058442 -0.00000 -19.20100 -19.14742 -10.31822 -10.27980 -10.24722 -10.20833 -10.20795 -10.20517 -10.20325 -10.20199 -10.20122 -10.19608 -10.19557 -10.19482 -10.19434 -10.19419 -1.11063 -1.03100 -0.86976 -0.84795 -0.78635 -0.76772 -0.74917 -0.74139 -0.72990 -0.64765 -0.63965 -0.61381 -0.59517 -0.57754 -0.56753 -0.52278 -0.50670 -0.49757 -0.47481 -0.47207 -0.45587 -0.45328 -0.44811 -0.43626 -0.42578 -0.42104 -0.40890 -0.40378 -0.39345 -0.37312 -0.36893 -0.36683 -0.36450 -0.35451 -0.33874 -0.33725 -0.32493 -0.30223 -0.28933 -0.25534 -0.24788 -0.24193 -0.11036 -0.00791 -0.00524 0.02260 0.06564 0.08112 0.08567 0.10479 0.11543 0.13096 0.13647 0.14197 0.14731 0.15369 0.15499 0.16160 0.16456 0.16984 0.17235 0.17805 0.18300 0.19437 0.22154 0.23176 0.24324 0.25124 0.25407 0.26398 0.27272 0.27375 0.30067 0.32885 0.33350 0.33607 0.34985 0.38195 0.45785 0.47368 0.49996 0.50590 0.51917 0.52228 0.53654 0.53754 0.54922 0.55485 0.55933 0.56469 0.58063 0.58450 0.59015 0.59749 0.60171 0.60213 0.60681 0.61554 0.62347 0.62567 0.63528 0.65288 0.66145 0.66838 0.67966 0.69935 0.71236 0.72268 0.74188 0.75265 0.76608 0.78280 0.80143 0.81810 0.82507 0.83336 0.84309 0.84544 0.84781 0.84992 0.85433 0.87102 0.88055 0.88969 0.89837 0.91076 0.91853 0.92193 0.93009 0.94507 0.95030 0.95811 0.96646 0.97795 1.00463 1.02325 1.02907 1.05384 1.06120 1.08306 1.10389 1.11482 1.14551 1.16141 1.18255 1.18509 1.20563 1.25389 1.30321 1.32858 1.33352 1.33814 1.38069 1.41683 1.42584 1.43298 1.46278 1.46491 1.48089 1.48880 1.49342 1.50955 1.51183 1.57518 1.57616 1.63799 1.64471 1.66682 1.68045 1.72007 1.73665 1.75261 1.76543 1.79473 1.80351 1.81601 1.82125 1.83037 1.83732 1.84872 1.87456 1.88088 1.90337 1.92184 1.93409 1.95431 1.95581 1.96051 1.97401 1.98586 2.00032 2.02213 2.03072 2.04955 2.05249 2.07139 2.07391 2.12210 2.13235 2.14093 2.14895 2.15917 2.17596 2.20984 2.24477 2.25897 2.26345 2.30023 2.30272 2.30732 2.34688 2.36730 2.39084 2.40916 2.44054 2.44347 2.46439 2.52067 2.53147 2.57520 2.58570 2.61836 2.63645 2.64104 2.66538 2.67925 2.71998 2.73447 2.74356 2.74547 2.75466 2.79895 2.83275 2.86219 2.91135 2.96634 3.03921 3.07100 3.17340 3.40483 3.97478 4.08536 4.11073 4.13209 4.16912 4.17597 4.20916 4.24023 4.30020 4.32902 4.39726 4.51190 4.53920 4.60730 4.65386 4.71049 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 0.607788 -0.451308 0.159641 -0.462094 0.078709 -0.273519 -0.262400 -0.277456 0.160051 0.166444 -0.273818 0.160218 0.148890 -0.182748 0.154272 0.145321 0.153908 0.139416 0.128239 0.185049 -0.195314 -0.184925 -0.127003 0.125193 -0.130720 0.125294 -0.129692 0.131655 0.131899 0.131492 -0.268979 0.186499 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 291.584 25.243 279.542 1.483 -20.679 139.377 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0511 -0.2136 1.0863 5.1710 -123.3471 -91.3024 -95.1470 0.3074 3.6216 2.2722 -20.0816 11.9631 8.1185 0.3074 3.6216 2.2722 -214.9780 -8.3840 2.0874 -8.0854 0.1790 13.2607 22.9636 -5.7425 6.9810 15.8570 -6750.2416 -572.8418 -402.7652 -39.8950 21.4555 -34.8198 11.8714 9.5182 8.8515 -1049.3167 -1098.4262 -172.6447 23.6604 30.5868 -7.6419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -693.4764877 9.286E-9 4.094E-6 -7.8016984,-0.8475066,8.649205,-10.3627375,-1.5722284,1.1518414 C01 [X(C14H16O2)] -1.7408164 -1.0417827 -0.1523907 -0.000012962 0.000000296 0.000007751 -0.000002905 0.000009975 -0.000006316 -0.000008067 0.000008247 0.000002095 0.000000397 -0.000002418 -0.000000083 0.000011744 -0.000018471 -0.000001222 -0.000004755 0.000008472 0.000002535 -0.000000625 0.000002969 -0.000001724 0.000002884 0.000000536 -0.000000736 -0.000001147 0.000001107 0.000000187 -0.000000859 0.000001622 -0.000000805 0.000000153 -0.000000342 -0.000001923 0.000000053 -0.000001327 0.000000550 -0.000001285 0.000000404 -0.000001743 -0.000000232 -0.000004414 -0.000004168 -0.000001139 0.000002531 0.000000135 -0.000000151 0.000000405 0.000003641 0.000000459 -0.000002180 -0.000001764 0.000000347 -0.000003086 0.000001709 0.000000699 -0.000000739 -0.000000994 -0.000005427 0.000005234 0.000007866 0.000001127 -0.000001119 -0.000001268 0.000000976 -0.000001845 0.000000100 0.000000090 -0.000003485 -0.000000656 -0.000000179 -0.000001803 -0.000000894 0.000003831 0.000000017 0.000000525 0.000003749 0.000002124 -0.000000680 -0.000000124 -0.000000160 0.000001733 0.000000640 -0.000001713 -0.000000078 0.000002180 -0.000001056 0.000002127 0.000001959 -0.000001798 0.000001459 0.000011568 -0.000000066 -0.000005939 -0.000003001 0.000002085 -0.000001420 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:.2108,3.618,-.7893;-.9368,3.7774,-.085;-1.0344,1.7763,-.6495;1.0638,4.4741,-.9429;-1.7233,2.577,-.2206;-2.1503,2.087,1.1549;-2.8915,2.7955,-1.1727;-3.0268,.831,1.0464;-2.708,2.9044,1.6333;-1.2607,1.9019,1.7661;-3.7564,1.531,-1.2778;-3.4852,3.631,-.7776;-2.5176,3.1052,-2.1553;-4.2366,1.0517,.1107;-3.3761,.5321,2.0409;-2.4214,-.0036,.6666;-4.6197,1.7203,-1.9252;-3.1774,.7296,-1.7579;-4.838,1.865,.5434;-5.1211,-.1784,.0157;-6.455,-.1311,.4386;-4.63,-1.3885,-.497;-7.2782,-1.2559,.354;-6.8542,.7983,.8393;-5.4477,-2.5149,-.5839;-3.5977,-1.4541,-.8323;-6.7766,-2.4527,-.1582;-8.3105,-1.1952,.6886;-5.0466,-3.4424,-.9842;-7.4142,-3.33,-.2255;.5074,2.2942,-1.2708;.3245,2.199,-2.352; Gaussian 16 GINC-A4 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:.2108,3.618,-.7893;-.9368,3.7774,-.085;-1.0344,1.7763,-.6495;1.0638,4.4741,-.9429;-1.7233,2.577,-.2206;-2.1503,2.087,1.1549;-2.8915,2.7955,-1.1727;-3.0268,.831,1.0464;-2.708,2.9044,1.6333;-1.2607,1.9019,1.7661;-3.7564,1.531,-1.2778;-3.4852,3.631,-.7776;-2.5176,3.1052,-2.1553;-4.2366,1.0517,.1107;-3.3761,.5321,2.0409;-2.4214,-.0036,.6666;-4.6197,1.7203,-1.9252;-3.1774,.7296,-1.7579;-4.838,1.865,.5434;-5.1211,-.1784,.0157;-6.455,-.1311,.4386;-4.63,-1.3885,-.497;-7.2782,-1.2559,.354;-6.8542,.7983,.8393;-5.4477,-2.5149,-.5839;-3.5977,-1.4541,-.8323;-6.7766,-2.4527,-.1582;-8.3105,-1.1952,.6886;-5.0466,-3.4424,-.9842;-7.4142,-3.33,-.2255;.5074,2.2942,-1.2708;.3245,2.199,-2.352; 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 31 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 1.7411 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 2 2 4 1 2 2 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 3 1 1 1 2 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 31 31 4 31 31 5 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 3 32 32 125.1411 117.1445 117.3685 108.3678 109.6531 110.9713 113.3441 111.0915 107.2433 109.3377 110.452 111.3992 107.1521 110.8991 107.3848 109.8436 110.2729 111.3134 106.9751 111.8881 109.9411 109.3411 109.82 109.3012 106.3937 111.6501 109.9996 109.4868 109.8561 109.2674 106.4397 110.1889 107.1811 112.2279 107.0953 112.0958 107.7639 120.59 121.1853 118.2246 121.0747 119.3097 119.6156 120.9442 119.805 119.2508 120.0879 119.7533 120.1588 120.1911 119.7286 120.0802 119.4774 120.2905 120.2321 88.3771 111.9531 100.2302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 31 2 2 4 4 1 1 2 2 2 7 7 7 2 2 2 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 1 1 2 2 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 31 31 5 5 6 6 6 6 6 6 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 3 32 3 32 6 7 8 9 10 8 9 10 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 4.2986 104.6768 177.8975 -81.7243 129.0714 -104.9492 178.3023 57.5152 -58.3447 53.6879 -67.0992 177.041 -178.0102 -57.4663 58.5249 -54.1123 66.4316 -177.5772 -54.0752 -176.3833 67.1588 64.8015 -57.5066 -173.9645 -176.2386 61.4532 -55.0046 54.8798 177.1128 -66.2552 -63.9359 58.2971 174.9291 177.4963 -60.2708 56.3613 55.2584 -60.9429 -179.064 177.6357 61.4343 -56.6868 -65.9986 177.8 59.6789 -55.6609 60.5941 178.5867 -177.9762 -61.7212 56.2714 65.6015 -178.1435 -60.1509 118.0961 -61.9988 -117.2735 62.6316 0.3208 -179.7741 179.905 -0.1012 -0.0029 179.9909 -179.9004 0.1333 0.0069 -179.9594 -0.006 179.989 -179.9998 -0.0047 -0.0022 -179.9845 179.9643 -0.0181 0.0108 179.9968 -179.9842 0.0018 -0.0068 -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 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. -0.01048 0.00231 0.00470 0.00540 0.00707 0.00968 0.01446 0.01623 0.01721 0.01753 0.01863 0.01872 0.02170 0.02371 0.02465 0.02523 0.02651 0.02748 0.02845 0.03782 0.04030 0.04161 0.04212 0.04542 0.04623 0.05039 0.05221 0.05312 0.06039 0.06315 0.06466 0.06960 0.07221 0.07796 0.07963 0.08236 0.08921 0.09985 0.10959 0.11245 0.11426 0.11928 0.12202 0.12294 0.12574 0.13156 0.15140 0.17355 0.19107 0.19210 0.19453 0.19497 0.19941 0.21268 0.23362 0.24632 0.24794 0.25051 0.27158 0.27469 0.28125 0.28894 0.29560 0.31207 0.31491 0.32782 0.32844 0.32968 0.33036 0.33225 0.33685 0.33847 0.33978 0.34098 0.34317 0.35574 0.35727 0.35904 0.35957 0.36023 0.36171 0.41884 0.42371 0.47237 0.47351 0.51218 0.73732 0.84239 0.92255 6.92208 R5 A3 A56 A2 A4 1 -0.89061 0.23244 0.21387 -0.20186 -0.09282 R1 D1 D8 A58 R3 Angle between quadratic step and forces= 86.16 degrees. 1 2 0.00031798 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.56216 2.30208 2.72041 2.72390 3.29026 2.87481 2.87761 2.90168 2.07690 2.06938 2.90184 2.07593 2.07111 2.92015 2.07037 2.07634 2.92040 2.07041 2.07692 2.07900 2.86871 2.64592 2.65128 2.63865 2.05598 2.63536 2.05478 2.63645 2.05392 2.63963 2.05395 2.05339 2.08010 2.18412 2.04456 2.04847 1.89138 1.91381 1.93681 1.97823 1.93891 1.87175 1.90830 1.92775 1.94428 1.87016 1.93555 1.87422 1.91713 1.92463 1.94279 1.86707 1.95282 1.91883 1.90836 1.91672 1.90767 1.85692 1.94866 1.91985 1.91091 1.91735 1.90708 1.85772 1.92316 1.87066 1.95875 1.86917 1.95644 1.88084 2.10469 2.11508 2.06341 2.11315 2.08235 2.08769 2.11087 2.09099 2.08132 2.09593 2.09009 2.09717 2.09773 2.08966 2.09580 2.08527 2.09947 2.09845 1.54247 1.95395 1.74935 3.06818 -0.19479 0.07502 1.82695 3.10490 -1.42636 2.25272 -1.83171 3.11196 1.00383 -1.01831 0.93703 -1.17110 3.08995 -3.10686 -1.00298 1.02145 -0.94444 1.15945 -3.09931 -0.94379 -3.07847 1.17214 1.13100 -1.00368 -3.03625 -3.07594 1.07256 -0.96001 0.95783 3.09120 -1.15637 -1.11589 1.01748 3.05309 3.09790 -1.05192 0.98369 0.96444 -1.06365 -3.12526 3.10033 1.07223 -0.98937 -1.15189 3.10320 1.04159 -0.97147 1.05757 3.11693 -3.10627 -1.07724 0.98212 1.14496 -3.10919 -1.04983 2.06117 -1.08208 -2.04681 1.09313 0.00560 -3.13765 3.13993 -0.00177 -0.00005 3.14143 -3.13985 0.00233 0.00012 -3.14088 -0.00010 3.14140 -3.14159 -0.00008 -0.00004 -3.14132 3.14097 -0.00032 0.00019 3.14154 -3.14132 0.00003 -0.00012 -3.14147 3.14117 -0.00018 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 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-0.00003 -0.00000 0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00016 -0.00006 -0.00005 0.00005 0.00018 -0.00027 -0.00026 -0.00016 -0.00016 0.00011 0.00012 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00012 -0.00015 -0.00014 -0.00010 -0.00013 -0.00012 0.00013 0.00016 0.00017 0.00012 0.00015 0.00016 0.00012 0.00015 0.00016 0.00012 0.00013 0.00013 0.00017 0.00018 0.00018 0.00014 0.00015 0.00016 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00013 -0.00016 -0.00015 -0.00015 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00002 -0.00043 -0.00044 -0.00042 -0.00043 -0.00041 -0.00042 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00007 -0.00002 -0.00087 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00014 0.00016 -0.00012 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00016 -0.00006 -0.00005 0.00005 0.00018 -0.00027 -0.00026 -0.00016 -0.00016 0.00011 0.00012 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00012 -0.00015 -0.00014 -0.00010 -0.00013 -0.00012 0.00013 0.00016 0.00017 0.00012 0.00015 0.00016 0.00012 0.00015 0.00016 0.00012 0.00013 0.00013 0.00017 0.00018 0.00018 0.00014 0.00015 0.00016 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00013 -0.00016 -0.00015 -0.00015 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00002 -0.00043 -0.00044 -0.00042 -0.00043 -0.00041 -0.00042 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 2.56220 2.30205 2.72048 2.72388 3.28939 2.87481 2.87760 2.90168 2.07690 2.06938 2.90184 2.07593 2.07111 2.92017 2.07037 2.07634 2.92040 2.07041 2.07692 2.07900 2.86870 2.64591 2.65129 2.63865 2.05598 2.63535 2.05478 2.63644 2.05392 2.63964 2.05395 2.05339 2.08011 2.18412 2.04441 2.04863 1.89126 1.91381 1.93684 1.97822 1.93894 1.87172 1.90830 1.92776 1.94427 1.87015 1.93553 1.87419 1.91715 1.92463 1.94281 1.86708 1.95285 1.91881 1.90838 1.91669 1.90767 1.85691 1.94864 1.91987 1.91090 1.91736 1.90708 1.85772 1.92318 1.87065 1.95872 1.86916 1.95645 1.88085 2.10475 2.11502 2.06341 2.11315 2.08235 2.08769 2.11088 2.09097 2.08133 2.09593 2.09009 2.09717 2.09772 2.08966 2.09580 2.08528 2.09947 2.09844 1.54263 1.95388 1.74929 3.06823 -0.19461 0.07475 1.82669 3.10473 -1.42652 2.25284 -1.83159 3.11197 1.00382 -1.01830 0.93701 -1.17114 3.08993 -3.10698 -1.00312 1.02131 -0.94454 1.15932 -3.09943 -0.94366 -3.07831 1.17231 1.13112 -1.00353 -3.03609 -3.07583 1.07271 -0.95985 0.95795 3.09133 -1.15624 -1.11573 1.01765 3.05327 3.09803 -1.05177 0.98385 0.96433 -1.06376 -3.12536 3.10020 1.07210 -0.98950 -1.15205 3.10304 1.04144 -0.97148 1.05755 3.11693 -3.10630 -1.07727 0.98211 1.14492 -3.10923 -1.04985 2.06074 -1.08252 -2.04723 1.09269 0.00519 -3.13807 3.13992 -0.00177 -0.00005 3.14144 -3.13984 0.00232 0.00012 -3.14091 -0.00011 3.14141 3.14159 -0.00008 -0.00004 -3.14133 3.14099 -0.00030 0.00019 3.14155 -3.14132 0.00003 -0.00012 -3.14147 3.14117 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001675 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.943506e-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 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 31 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 1.7411 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 2 2 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 3 1 1 1 2 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 31 31 4 31 31 5 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 3 32 32 125.1411 117.1445 117.3685 108.3678 109.6531 110.9713 113.3441 111.0915 107.2433 109.3377 110.452 111.3992 107.1521 110.8991 107.3848 109.8436 110.2729 111.3134 106.9751 111.8881 109.9411 109.3411 109.82 109.3012 106.3937 111.6501 109.9996 109.4868 109.8561 109.2674 106.4397 110.1889 107.1811 112.2279 107.0953 112.0958 107.7639 120.59 121.1853 118.2246 121.0747 119.3097 119.6156 120.9442 119.805 119.2508 120.0879 119.7533 120.1588 120.1911 119.7286 120.0802 119.4774 120.2905 120.2321 88.3771 111.9531 100.2302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 31 2 2 4 4 1 1 2 2 2 7 7 7 2 2 2 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 1 1 2 2 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 31 31 5 5 6 6 6 6 6 6 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 3 32 3 32 6 7 8 9 10 8 9 10 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 23 175.7938 -11.1605 4.2986 104.6768 177.8975 -81.7243 129.0714 -104.9492 178.3023 57.5152 -58.3447 53.6879 -67.0992 177.041 -178.0102 -57.4663 58.5249 -54.1123 66.4316 -177.5772 -54.0752 -176.3833 67.1588 64.8015 -57.5066 -173.9645 -176.2386 61.4532 -55.0046 54.8798 177.1128 -66.2552 -63.9359 58.2971 174.9291 177.4963 -60.2708 56.3613 55.2584 -60.9429 -179.064 177.6357 61.4343 -56.6868 -65.9986 177.8 59.6789 -55.6609 60.5941 178.5867 -177.9762 -61.7212 56.2714 65.6015 -178.1435 -60.1509 118.0961 -61.9988 -117.2735 62.6316 0.3208 -179.7741 179.905 -0.1012 -0.0029 179.9909 -179.9004 0.1333 0.0069 -179.9594 -0.006 179.989 180.0002 -0.0047 -0.0022 -179.9845 179.9643 -0.0181 0.0108 179.9968 -179.9842 0.0018 -0.0068 -179.9928 179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1037.1715647405 32 32 32 1.00e+00 60 F 0.000000 1.355836 0.000000 2.227541 2.081432 0.000000 1.218207 2.285545 3.430214 0.000000 2.268852 1.441427 1.140051 3.447937 0.000000 3.420242 2.422192 2.144143 4.519794 1.521284 0.000000 3.232228 2.442881 2.182010 4.302814 1.522764 2.543422 0.000000 4.649664 3.785434 2.781988 5.827728 2.520572 1.535502 2.966906 0.000000 3.859637 2.617541 3.046993 4.829735 2.124488 1.099048 2.814100 2.178310 0.000000 3.411759 2.654959 2.429415 4.399731 2.148665 1.095069 3.477716 2.187227 1.765487 0.000000 4.509144 3.797173 2.804288 5.657514 2.518953 2.967584 1.535588 2.534662 3.385197 3.953636 0.000000 3.695973 2.644813 3.076142 4.629361 2.127255 2.810720 1.098533 3.373054 2.635182 3.795805 2.175729 0.000000 3.094044 2.690129 2.496684 4.021210 2.157089 3.482675 1.095983 3.960161 3.798693 4.290138 2.186923 1.763794 0.000000 5.212930 4.284360 3.369975 6.396574 2.958515 2.552405 2.548995 1.545278 2.843797 3.509831 1.545408 2.829572 3.508077 0.000000 5.513480 4.582744 3.777536 6.644893 3.468145 2.169238 3.960515 1.095594 2.498074 2.535108 3.486628 4.190391 4.996665 2.176301 0.000000 4.707849 4.130913 2.612239 5.897976 2.816749 2.163922 3.382165 1.098754 3.077776 2.487388 2.813885 4.053106 4.199662 2.171994 1.757012 0.000000 5.312753 4.602333 3.805941 6.391430 3.468272 3.964801 2.170074 3.487009 4.209481 4.994183 1.095616 2.501035 2.527803 2.176894 4.323088 3.810794 0.000000 4.556367 4.136066 2.629892 5.715973 2.808978 3.373632 2.166092 2.810168 4.055801 4.179258 1.099056 3.077960 2.497323 2.171898 3.809108 2.643320 1.757800 0.000000 5.508065 4.389867 3.987218 6.621696 3.285081 2.765295 2.756801 2.145367 2.608645 3.780610 2.144347 2.587256 3.769015 1.100160 2.481215 3.057224 2.482492 3.056546 0.000000 6.594641 5.758991 4.578672 7.798502 4.380981 3.905817 3.902263 2.543066 4.235906 4.721653 2.541204 4.221020 4.719480 1.518056 2.766098 2.782556 2.761100 2.783543 2.129302 0.000000 7.745755 6.782414 5.848543 8.924623 5.491624 4.895334 4.884749 3.612192 4.968116 5.733815 3.604388 4.944999 5.718895 2.535400 3.533754 4.042102 3.519076 4.038364 2.571080 1.400158 0.000000 6.970189 6.363579 4.792435 8.184578 4.924485 4.577877 4.580912 3.143005 5.163417 5.225018 3.145832 5.156027 5.235002 2.545305 3.420837 2.854827 3.421156 2.861146 3.422094 1.402999 2.405600 0.000000 9.008094 8.107929 7.013232 10.203029 6.773297 6.173453 6.163416 4.786269 6.311166 6.940848 4.778338 6.288786 6.926652 3.825619 4.611812 5.025353 4.595623 5.021806 3.966126 2.434821 1.396311 2.784682 0.000000 7.779203 6.689082 6.086238 8.909596 5.532875 4.887411 4.872385 3.833081 4.717713 5.776100 3.822992 4.689203 5.752856 2.728880 3.689417 4.508007 3.672251 4.502068 2.300082 2.153040 1.087978 3.393283 2.152870 0.000000 8.346979 7.758117 6.155897 9.558898 6.319023 5.922278 5.922903 4.439938 6.464500 6.523889 4.439714 6.454508 6.529897 3.830091 4.523827 4.126568 4.518987 4.130251 4.563513 2.434213 2.782522 1.394571 2.411534 3.870488 0.000000 6.342960 5.916681 4.127913 7.542230 4.487515 4.310859 4.321343 3.012817 5.085948 4.845238 3.022371 5.086680 4.868730 2.752534 3.499900 2.394671 3.509420 2.408766 3.800939 2.160382 3.395511 1.087340 3.871955 4.297864 2.146867 0.000000 9.277680 8.539446 7.148334 10.491303 7.130078 6.613350 6.608136 5.127842 6.961444 7.286363 5.123032 6.944713 7.281342 4.336487 5.030795 5.064233 5.018826 5.063650 4.784692 2.818448 2.418544 2.419751 1.395147 3.401498 1.396833 3.399509 0.000000 9.897597 8.927214 7.972532 11.076034 7.645053 6.995580 6.982552 5.670125 7.006187 7.775082 5.660294 6.980363 7.754922 4.688193 5.400028 6.008459 5.380897 6.003242 4.630764 3.414499 2.153442 3.871541 1.086888 2.473353 3.399507 4.958833 2.156711 0.000000 8.804978 8.356059 6.591260 10.000448 6.918165 6.598403 6.602393 5.144388 7.252710 7.103468 5.146434 7.246654 7.116064 4.695947 5.266737 4.630600 5.265095 4.636631 5.526792 3.414563 3.869405 2.151629 3.398733 4.957378 1.086906 2.464875 2.157409 4.301277 0.000000 10.331178 9.617219 8.182670 11.545321 8.202410 7.678461 7.672972 6.179070 8.029404 8.318976 6.173878 8.012371 8.313417 5.423091 6.029845 6.065418 6.016970 6.064613 5.849472 3.905053 3.404966 3.405149 2.157872 4.300038 2.158771 4.295652 1.086605 2.489265 2.488714 0.000000 1.439578 2.385722 1.741129 2.273501 2.481762 3.604182 3.437046 4.472303 4.375443 3.535959 4.331570 4.239250 3.254370 5.094885 5.399464 4.196590 5.200518 4.032732 5.661170 6.280850 7.568374 6.368220 8.709672 7.802760 7.685177 5.576259 8.765169 9.683518 7.989888 9.771229 0.000000 2.113957 3.036671 2.218992 2.776363 2.979822 4.293625 3.476870 4.965100 5.057239 4.422690 4.272397 4.363824 2.989510 5.308897 5.980869 4.637171 4.985611 3.843825 5.928396 6.396275 7.692778 6.392021 8.778305 7.979917 7.659251 5.571239 8.767920 9.763620 7.908540 9.745732 1.100741 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:4.2768,.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; 1.8487858 0.2084993 0.2031411 1 -693.476487692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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= 2.15D+02 6.17D+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= 6.60D+01 2.03D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 6.68D-01 1.28D-01. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 2.54D-03 5.54D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 4.25D-06 2.46D-04. 74 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 3.69D-09 7.66D-06. 8 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 2.87D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 1.95D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.25D-15 Solved reduced A of dimension 565 with 99 vectors. Isotropic polarizability for W= 0.000000 149.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1385.800S 2026-05-19T21:55:16.000 -19.20100 -19.14742 -10.31822 -10.27980 -10.24722 -10.20833 -10.20795 -10.20517 -10.20325 -10.20199 -10.20122 -10.19608 -10.19557 -10.19481 -10.19434 -10.19419 -1.11063 -1.03100 -0.86976 -0.84795 -0.78635 -0.76772 -0.74917 -0.74139 -0.72990 -0.64765 -0.63965 -0.61381 -0.59517 -0.57754 -0.56753 -0.52278 -0.50670 -0.49757 -0.47481 -0.47207 -0.45587 -0.45328 -0.44811 -0.43626 -0.42578 -0.42104 -0.40890 -0.40378 -0.39345 -0.37312 -0.36893 -0.36683 -0.36450 -0.35451 -0.33874 -0.33725 -0.32493 -0.30223 -0.28933 -0.25534 -0.24788 -0.24193 -0.11036 -0.00791 -0.00524 0.02260 0.06564 0.08112 0.08567 0.10479 0.11543 0.13096 0.13647 0.14197 0.14731 0.15369 0.15499 0.16160 0.16456 0.16984 0.17235 0.17805 0.18300 0.19437 0.22154 0.23176 0.24324 0.25124 0.25407 0.26398 0.27272 0.27375 0.30067 0.32885 0.33350 0.33607 0.34985 0.38195 0.45785 0.47368 0.49996 0.50590 0.51917 0.52228 0.53654 0.53754 0.54922 0.55485 0.55933 0.56469 0.58063 0.58450 0.59015 0.59749 0.60171 0.60213 0.60681 0.61554 0.62347 0.62567 0.63528 0.65288 0.66145 0.66838 0.67966 0.69935 0.71236 0.72268 0.74188 0.75265 0.76608 0.78280 0.80143 0.81810 0.82507 0.83336 0.84309 0.84544 0.84781 0.84992 0.85433 0.87102 0.88055 0.88969 0.89837 0.91076 0.91853 0.92193 0.93009 0.94507 0.95030 0.95811 0.96646 0.97795 1.00463 1.02325 1.02907 1.05384 1.06120 1.08306 1.10389 1.11482 1.14551 1.16141 1.18255 1.18509 1.20563 1.25389 1.30321 1.32858 1.33352 1.33814 1.38069 1.41683 1.42584 1.43298 1.46278 1.46491 1.48089 1.48880 1.49342 1.50955 1.51183 1.57518 1.57616 1.63799 1.64471 1.66682 1.68045 1.72007 1.73665 1.75261 1.76543 1.79473 1.80351 1.81601 1.82125 1.83037 1.83732 1.84872 1.87456 1.88088 1.90337 1.92184 1.93409 1.95431 1.95581 1.96051 1.97401 1.98586 2.00032 2.02213 2.03072 2.04955 2.05249 2.07139 2.07391 2.12210 2.13235 2.14093 2.14895 2.15917 2.17596 2.20984 2.24477 2.25897 2.26345 2.30023 2.30272 2.30732 2.34688 2.36730 2.39084 2.40916 2.44054 2.44347 2.46439 2.52067 2.53147 2.57520 2.58570 2.61836 2.63645 2.64104 2.66538 2.67925 2.71998 2.73447 2.74356 2.74547 2.75466 2.79895 2.83275 2.86219 2.91135 2.96634 3.03921 3.07100 3.17340 3.40483 3.97478 4.08536 4.11073 4.13209 4.16912 4.17597 4.20916 4.24023 4.30020 4.32902 4.39726 4.51190 4.53920 4.60730 4.65386 4.71049 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 0.607787 -0.451307 0.159641 -0.462093 0.078707 -0.273519 -0.262401 -0.277457 0.160051 0.166444 -0.273818 0.160219 0.148890 -0.182748 0.154272 0.145321 0.153908 0.139416 0.128239 0.185050 -0.195314 -0.184925 -0.127003 0.125193 -0.130721 0.125294 -0.129693 0.131655 0.131899 0.131492 -0.268980 0.186499 -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 0.607787 -0.451307 -0.462093 0.238349 0.052975 0.046708 0.022136 0.019506 -0.054509 0.185050 -0.070121 -0.059631 0.004652 0.001179 0.001799 -0.082481 0.00000 213.890 3.800 141.366 0.352 -5.370 92.674 293.320 -1.664 251.634 2.841 -16.678 137.491 -188.2243 -3.0824 -0.0010 -0.0008 -0.0007 2.6739 5.1399 35.9993 41.7183 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 -188.2242 35.9971 41.7122 66.2812 88.0237 134.5559 160.6759 221.7057 236.7101 286.5377 293.6597 368.2612 388.4342 417.6883 429.8893 472.2355 487.1344 516.5015 547.7169 556.6152 626.1165 635.4535 671.7018 716.7233 774.6153 777.9625 801.3364 806.3999 859.5968 868.8326 911.0472 918.5639 919.5067 938.7481 957.6012 966.2860 986.1725 990.4548 996.0863 1017.6640 1039.2068 1047.3130 1064.2427 1082.2687 1108.5908 1114.1747 1151.1681 1176.1376 1202.2058 1225.9266 1229.6511 1248.3015 1270.7567 1293.0973 1316.1726 1326.5210 1345.8951 1352.8711 1367.3050 1369.2720 1381.9194 1387.3774 1397.5706 1426.4563 1438.1696 1503.8441 1506.8434 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