Gaussian 16 GINC-A2 ERMJ26 TS1Amibodal TS Nitrene ES64L-G16RevC.01 19-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 58 58 270 (6D, 7F) 6-31G(d) 87 87 87 87 87 87 87 87 87 87 87 87 87 87 C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] RB3LYP 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/6-31G(d) em=gd3 202.1445999999999 0 1 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2526,3.1684,-.7957;-.9468,3.664,-.3617;-1.2147,1.6842,-.8714;1.2729,3.8092,-.8975;.1739,1.8556,-1.2027;-1.856,2.5681,-.374;-2.2272,2.1102,1.0198;-3.0153,2.7957,-1.3203;-3.1698,.9015,.9708;-2.7149,2.9699,1.5056;-1.3154,1.8854,1.5798;-3.9331,1.5654,-1.3608;-3.5604,3.6771,-.9489;-2.6334,3.0491,-2.3149;-4.391,1.1375,.0525;-3.5113,.6547,1.9827;-2.6008,.0411,.6045;-4.8067,1.7715,-1.9888;-3.3928,.7367,-1.8372;-4.9703,1.972,.4753;-5.2886,-.0863,.0141;-6.5819,-.0472,.5485;-4.834,-1.2939,-.5386;-7.401,-1.1789,.5351;-6.9519,.8797,.9814;-5.6472,-2.427,-.5535;-3.8342,-1.3491,-.9606;-6.9357,-2.3739,-.0154;-8.4019,-1.125,.9552;-5.2752,-3.3521,-.9865;-7.5705,-3.2557,-.0269; g16 Output=Unc_TS1_Conf1_3_Nitrene.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 Amibodal TS Nitrene 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3684 1.2092 1.3766 1.4239 1.1999 1.5134 1.5137 1.5335 1.1013 1.0934 1.5354 1.1009 1.0952 1.546 1.0961 1.0946 1.546 1.0955 1.0979 1.1003 1.5181 1.3999 1.4038 1.397 1.0879 1.3948 1.0866 1.3955 1.0869 1.3974 1.0871 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 125.0526 112.8942 121.9218 106.1493 103.2545 112.4301 112.2538 106.8539 105.1236 115.6825 111.0885 106.1782 109.2262 110.9266 111.5292 107.6903 110.7206 106.7756 109.6015 110.7621 111.7128 107.0843 112.5946 109.8423 108.1028 109.6725 109.378 107.0862 112.0076 109.9391 108.7881 109.871 109.4846 106.5949 110.5635 107.6578 111.0377 107.2974 112.0338 108.046 120.9382 120.7943 118.2589 121.0244 119.3294 119.6461 120.9488 119.6412 119.4101 120.1302 119.743 120.1268 120.1747 119.7395 120.0858 119.4628 120.2869 120.2502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 -178.8495 5.268 -175.5303 -5.6414 109.1602 -118.3472 -178.1394 61.1651 -54.7009 -65.5438 173.7608 57.8948 51.0831 -69.6123 174.5217 177.07 -62.274 53.3881 65.5266 -173.8173 -58.1553 -52.0687 68.5873 -175.7506 -51.3741 -173.9091 69.566 66.4774 -56.0576 -172.5825 -173.4838 63.9812 -52.5437 53.2538 175.7076 -67.912 -65.0029 57.4509 173.8312 175.7132 -61.833 54.5474 54.1784 -62.7379 179.1791 176.8088 59.8925 -58.1905 -66.0293 177.0544 58.9714 -55.0642 62.0745 -179.4976 -177.5568 -60.418 58.0098 65.6989 -177.1624 -58.7345 113.771 -65.1463 -122.0597 59.023 -4.0765 177.0061 -178.8774 1.0464 0.0668 179.9906 178.8175 -1.1202 -0.1283 179.9341 0.0462 -179.9639 -179.8773 0.1126 0.077 -179.9954 -179.9852 -0.0576 -0.0992 179.9742 179.911 -0.0156 0.0383 179.9649 -179.889 0.0376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 270 A 270 A 508 270 1044.4299124608 31 1.00e+00 60 F Berny optimization. saddle point Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.17306 0.00208 0.00381 0.00494 0.00526 0.01034 0.01571 0.01626 0.01722 0.01756 0.01888 0.02181 0.02372 0.02469 0.02657 0.02746 0.02839 0.03459 0.03742 0.03924 0.04029 0.04116 0.04568 0.04758 0.04979 0.05002 0.05077 0.05321 0.05895 0.06032 0.06453 0.06795 0.06853 0.07507 0.07557 0.07989 0.08889 0.10918 0.11205 0.11269 0.11917 0.12091 0.12306 0.12578 0.13166 0.15292 0.16984 0.17625 0.19069 0.19216 0.19491 0.19870 0.20125 0.21498 0.24463 0.24965 0.25130 0.25446 0.27772 0.27912 0.28740 0.29433 0.30107 0.31473 0.32681 0.32758 0.32917 0.33200 0.33529 0.33946 0.34070 0.34223 0.34404 0.34701 0.35593 0.35902 0.35967 0.36133 0.36251 0.41806 0.42369 0.47154 0.47245 0.51108 0.53771 0.57793 0.88628 A3 A2 A4 R5 R3 1 0.48130 -0.45486 -0.43650 0.43615 0.16292 R1 R4 R2 D5 D18 1 2 0.00022647 0.00000006 0.00000092 0.00000092 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 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 D87 D88 D89 D90 2.54685 2.33747 2.47815 2.73432 2.17954 2.86930 2.86930 2.90189 2.07772 2.06938 2.90189 2.07771 2.06938 2.92068 2.07008 2.07600 2.92068 2.07008 2.07600 2.07917 2.86879 2.64577 2.65125 2.63861 2.05598 2.63532 2.05480 2.63644 2.05386 2.63961 2.05386 2.05334 2.24371 2.09502 1.94446 1.82704 1.85406 1.92994 1.92994 1.87207 1.87207 1.99819 1.93648 1.86689 1.91225 1.92810 1.94716 1.87008 1.93648 1.86690 1.91225 1.92810 1.94716 1.87008 1.95157 1.91720 1.90873 1.91744 1.90885 1.85764 1.95157 1.91720 1.90874 1.91744 1.90884 1.85764 1.92431 1.87033 1.95656 1.87033 1.95654 1.88105 2.10458 2.11452 2.06408 2.11279 2.08274 2.08766 2.11041 2.09149 2.08129 2.09584 2.09011 2.09723 2.09772 2.08953 2.09593 2.08553 2.09935 2.09830 3.14155 -0.00002 -3.14157 0.00001 2.02574 -2.02571 3.11284 1.00876 -1.01269 -1.15586 3.02325 1.00180 0.91898 -1.18510 3.07664 -3.11283 -1.00875 1.01270 1.15586 -3.02324 -1.00179 -0.91897 1.18511 -3.07663 -0.93661 -3.07022 1.18024 1.13081 -1.00280 -3.03552 -3.07414 1.07544 -0.95728 0.93660 3.07020 -1.18025 -1.13083 1.00278 3.03551 3.07412 -1.07546 0.95727 0.97220 -1.05770 -3.11812 3.10567 1.07577 -0.98465 -1.14459 3.10869 1.04827 -0.97220 1.05770 3.11811 -3.10566 -1.07576 0.98465 1.14460 -3.10868 -1.04827 2.05416 -1.08745 -2.05391 1.08767 0.00012 -3.14149 3.14158 -0.00002 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -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 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00058 -0.00053 -0.00056 -0.00006 -0.00006 -0.00007 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00016 -0.00013 -0.00016 -0.00012 -0.00015 -0.00012 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00001 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 2.54686 2.33742 2.47807 2.73433 2.17942 2.86932 2.86931 2.90188 2.07771 2.06938 2.90188 2.07772 2.06938 2.92068 2.07008 2.07600 2.92068 2.07008 2.07600 2.07917 2.86879 2.64577 2.65125 2.63861 2.05598 2.63532 2.05480 2.63644 2.05386 2.63961 2.05386 2.05334 2.24365 2.09490 1.94463 1.82701 1.85413 1.92994 1.92990 1.87208 1.87204 1.99818 1.93648 1.86689 1.91225 1.92811 1.94716 1.87009 1.93648 1.86688 1.91225 1.92811 1.94716 1.87008 1.95157 1.91720 1.90874 1.91744 1.90884 1.85764 1.95157 1.91720 1.90874 1.91744 1.90884 1.85764 1.92431 1.87033 1.95654 1.87033 1.95655 1.88105 2.10458 2.11452 2.06408 2.11279 2.08274 2.08766 2.11041 2.09149 2.08129 2.09584 2.09011 2.09723 2.09772 2.08953 2.09593 2.08553 2.09935 2.09830 -3.14139 0.00027 -3.14153 -0.00056 2.02521 -2.02627 3.11278 1.00869 -1.01276 -1.15583 3.02327 1.00182 0.91898 -1.18511 3.07663 -3.11279 -1.00870 1.01273 1.15586 -3.02324 -1.00180 -0.91897 1.18512 -3.07663 -0.93661 -3.07021 1.18025 1.13081 -1.00279 -3.03552 -3.07413 1.07546 -0.95727 0.93660 3.07020 -1.18026 -1.13082 1.00278 3.03551 3.07413 -1.07545 0.95727 0.97220 -1.05770 -3.11811 3.10566 1.07576 -0.98465 -1.14460 3.10869 1.04827 -0.97219 1.05771 3.11813 -3.10566 -1.07575 0.98466 1.14461 -3.10868 -1.04826 2.05400 -1.08758 -2.05406 1.08754 -0.00003 3.14158 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001612 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014679e-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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3477 1.2369 1.3114 1.4469 1.1534 1.5184 1.5184 1.5356 1.0995 1.0951 1.5356 1.0995 1.0951 1.5456 1.0954 1.0986 1.5456 1.0954 1.0986 1.1002 1.5181 1.4001 1.403 1.3963 1.088 1.3945 1.0874 1.3951 1.0869 1.3968 1.0869 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.555 120.0356 111.4094 104.682 106.23 110.5775 110.5772 107.2616 107.2615 114.4876 110.9521 106.965 109.5639 110.4722 111.5641 107.1479 110.9522 106.9653 109.5637 110.472 111.5639 107.1479 111.8166 109.8476 109.3624 109.8614 109.3688 106.4351 111.8168 109.8475 109.3628 109.8613 109.3683 106.435 110.2547 107.1621 112.1026 107.1623 112.1015 107.7765 120.5838 121.1533 118.2629 121.0537 119.332 119.6143 120.9175 119.8334 119.2491 120.0829 119.7546 120.1625 120.1906 119.7215 120.0879 119.4923 120.2841 120.2236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -180.0026 -0.001 -179.9986 0.0007 116.0663 -116.0646 178.3524 57.7975 -58.0228 -66.2257 173.2193 57.399 52.6537 -67.9012 176.2785 -178.3522 -57.7972 58.0233 66.2262 -173.2188 -57.3984 -52.6534 67.9017 -176.2779 -53.664 -175.9105 67.6229 64.7905 -57.456 -173.9226 -176.1353 61.6183 -54.8484 53.6633 175.9098 -67.6234 -64.7915 57.4549 173.9217 176.1344 -61.6192 54.8476 55.7031 -60.6018 -178.6551 177.9416 61.6368 -56.4165 -65.5801 178.1151 60.0617 -55.7027 60.6019 178.6548 -177.9412 -61.6366 56.4163 65.5808 -178.1145 -60.0616 117.6949 -62.3063 -117.6802 62.3187 0.0072 180.006 -180.0008 -0.001 0.0003 180.0001 180.0008 0.0007 -0.0003 -180.0004 -0.0001 179.9998 -179.9999 0.0 0.0001 -179.9999 180.0002 0.0003 -0.0001 179.9999 -180.0 0.0 0.0001 -179.9999 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2526,3.1683,-.7957;-.9468,3.664,-.3617;-1.2147,1.6842,-.8714;1.2729,3.8092,-.8975;.1739,1.8556,-1.2027;-1.856,2.5681,-.374;-2.2272,2.1102,1.0198;-3.0153,2.7957,-1.3203;-3.1698,.9015,.9708;-2.7149,2.9699,1.5056;-1.3154,1.8854,1.5798;-3.933,1.5654,-1.3608;-3.5604,3.6771,-.9489;-2.6334,3.0491,-2.3149;-4.391,1.1375,.0525;-3.5113,.6547,1.9827;-2.6008,.0411,.6045;-4.8067,1.7715,-1.9888;-3.3928,.7367,-1.8372;-4.9703,1.9719,.4753;-5.2886,-.0863,.0141;-6.5819,-.0472,.5485;-4.834,-1.2939,-.5386;-7.401,-1.1789,.535;-6.9519,.8797,.9814;-5.6472,-2.427,-.5535;-3.8342,-1.3491,-.9606;-6.9357,-2.3739,-.0154;-8.402,-1.125,.9552;-5.2752,-3.3521,-.9865;-7.5705,-3.2557,-.0269; 0.000000 1.368422 0.000000 2.088383 2.061787 0.000000 1.209181 2.288087 3.271782 0.000000 1.376615 2.287652 1.437830 2.262193 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with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855072. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 6.56D-01 6.24D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 9.46D-01 3.78D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 1.77D-02 3.51D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 9.16D-05 1.78D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 2.08D-07 6.95D-05. 74 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.89D-10 1.44D-06. 9 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 1.45D-13 4.49D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 1.13D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 534 with 96 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 6 8 1 8 7 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 -0.014529452 -0.028570271 -0.015598927 -0.008773895 0.008217983 0.009677154 0.010414020 -0.005935088 -0.003960728 0.010419372 0.000554133 0.000154558 -0.010745720 0.022832415 0.014946851 0.011541396 0.008313699 -0.003526802 -0.000139040 -0.000965104 -0.001630951 0.000281313 -0.002266586 -0.001737407 -0.000407712 0.001825315 0.000979760 0.000952940 -0.000172476 -0.000597422 0.000252046 0.000735674 0.001075016 -0.000497916 0.000479764 0.000259897 0.001039387 -0.000214194 0.000739313 0.000161595 0.000145859 0.000642676 0.000072508 -0.000409078 -0.000766358 0.000626400 -0.000639765 -0.000657342 -0.000270568 -0.003059674 -0.000153674 0.000193312 -0.000181882 0.000081166 -0.000314550 -0.000052729 -0.000323077 0.000347091 -0.000068218 0.000237728 -0.000515545 -0.001165283 -0.000056584 0.000069086 -0.000023115 -0.000086450 -0.000989460 0.000213112 0.000528987 0.000241270 0.000044188 -0.000120537 -0.000088622 0.000024313 0.000044839 -0.000085913 0.000189885 -0.000150173 0.000353893 -0.000693231 -0.000062161 0.000315055 0.000599710 -0.000043082 0.000051128 0.000047319 0.000007332 -0.000016058 0.000168648 0.000090383 0.000042639 0.000024679 0.000006017 0.028570271 0.005574748 10 -709.526903854 PT4070.600S 2026-05-19T21:40:58.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.765107 -0.465790 -0.452077 -0.427148 0.335229 0.084662 0.080136 0.034083 0.030025 -0.055577 0.183672 -0.069725 -0.056731 0.005973 0.003838 0.004324 -0.00000 -19.21313 -19.17087 -14.39926 -10.33988 -10.29188 -10.21299 -10.21298 -10.21157 -10.20580 -10.20579 -10.20384 -10.19737 -10.19699 -10.19629 -10.19597 -10.19555 -1.13181 -1.04931 -0.87348 -0.86937 -0.85197 -0.79067 -0.77312 -0.75066 -0.73316 -0.65148 -0.64565 -0.61584 -0.59799 -0.59084 -0.57204 -0.52541 -0.50919 -0.48868 -0.47914 -0.47254 -0.46186 -0.46122 -0.45202 -0.43974 -0.42916 -0.42389 -0.42022 -0.40900 -0.40044 -0.37591 -0.37352 -0.37137 -0.36139 -0.34891 -0.34416 -0.34019 -0.32803 -0.31250 -0.30943 -0.26613 -0.25677 -0.24962 -0.15211 -0.00943 -0.00678 0.05271 0.06294 0.07852 0.08535 0.11118 0.11244 0.12792 0.13346 0.13982 0.14758 0.15144 0.15891 0.16143 0.16396 0.16775 0.17132 0.17537 0.19193 0.21070 0.22903 0.23843 0.24120 0.25146 0.25175 0.26450 0.26947 0.29931 0.32684 0.33185 0.34493 0.37096 0.41998 0.45603 0.47624 0.49813 0.50238 0.51788 0.51933 0.53470 0.53610 0.54656 0.55228 0.55852 0.57334 0.57853 0.58288 0.58966 0.59259 0.60084 0.60479 0.61127 0.61676 0.62315 0.63197 0.65173 0.66178 0.66531 0.68421 0.68829 0.71369 0.72322 0.73707 0.76123 0.76554 0.77336 0.80032 0.81430 0.82285 0.83029 0.83969 0.84040 0.84486 0.84642 0.84715 0.86073 0.86640 0.88143 0.89341 0.90531 0.91478 0.91705 0.91742 0.94302 0.95320 0.95322 0.96334 0.97597 1.00589 1.00804 1.02846 1.04393 1.06408 1.09772 1.09819 1.10887 1.11684 1.15566 1.17829 1.18214 1.20127 1.24970 1.30061 1.32586 1.32991 1.37355 1.38908 1.40082 1.42427 1.42447 1.44154 1.45103 1.46443 1.48080 1.48585 1.50697 1.50936 1.55727 1.57260 1.63030 1.63201 1.67525 1.68237 1.69945 1.71706 1.73565 1.74911 1.78327 1.80109 1.82008 1.82060 1.82445 1.83527 1.84584 1.87102 1.87776 1.89280 1.91819 1.92736 1.95071 1.95148 1.97131 1.98059 1.99146 2.00181 2.02724 2.04462 2.05817 2.06333 2.06964 2.09364 2.10646 2.12445 2.13150 2.13964 2.14716 2.17421 2.21452 2.24908 2.25457 2.29736 2.30022 2.30149 2.30548 2.34709 2.37530 2.39265 2.40460 2.44001 2.46983 2.52424 2.54621 2.57167 2.58544 2.59287 2.61914 2.63597 2.63924 2.66509 2.67392 2.71849 2.73569 2.74139 2.74754 2.75309 2.79880 2.83014 2.85926 2.90272 2.96717 3.06518 3.07223 3.14737 3.40337 3.77613 4.00868 4.08424 4.10941 4.13089 4.17205 4.23352 4.24070 4.30510 4.33068 4.39627 4.46089 4.53140 4.60270 4.64703 4.70855 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 C O H O N 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 0.809014 -0.466684 0.216343 -0.447359 -0.365186 0.059977 -0.267236 -0.267235 -0.277852 0.163847 0.168099 -0.277849 0.163847 0.168100 -0.184046 0.156427 0.148102 0.156425 0.148103 0.128253 0.184298 -0.195072 -0.185342 -0.126994 0.125131 -0.130631 0.127174 -0.129395 0.132241 0.133195 0.132305 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 314.167 13.681 257.510 -0.587 1.654 128.141 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2987 -1.6902 -0.0003 5.5617 -120.7492 -92.7222 -93.5226 -5.8546 -0.0017 -0.0006 -18.4178 9.6091 8.8088 -5.8546 -0.0017 -0.0006 -188.2460 -8.7929 -0.0015 -16.2515 -23.1772 -0.0034 28.7757 -3.9096 -0.0004 -0.0036 -6456.8783 -550.6633 -390.4098 -128.3193 -0.0485 -38.6301 0.0007 0.0023 -0.0019 -1060.0468 -1072.7803 -167.1567 -0.0064 -0.0041 0.1911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -709.5269039 2.023E-9 9.543E-6 -9.7533322,3.6538557,6.0994764,-8.5371465,3.0954655,2.0875161 C01 [X(C13H15N1O2)] -2.0054448 -0.7359614 0.4738663 0.000027882 -0.000023493 -0.000019902 0.000005106 0.000000803 -0.000001317 -0.000020246 0.000024704 0.000014668 -0.000018965 -0.000005066 0.000007089 -0.000024082 0.000037194 0.000019426 0.000030353 -0.000036661 -0.000020600 -0.000000670 0.000001167 0.000001710 -0.000001351 0.000000516 -0.000001128 0.000000340 0.000000463 -0.000000407 0.000000046 0.000000266 0.000000672 -0.000000431 -0.000000154 0.000000356 0.000000880 0.000000518 0.000000169 -0.000000036 0.000000972 0.000000117 -0.000000708 0.000000164 0.000000029 0.000000495 0.000000234 0.000000295 -0.000000169 0.000000070 -0.000000025 0.000000049 0.000000088 0.000000147 -0.000000129 -0.000000074 0.000000100 0.000000138 -0.000000009 -0.000000014 -0.000000066 -0.000000006 -0.000000223 0.000000036 0.000000137 -0.000000068 0.000000178 -0.000000366 0.000000264 -0.000000043 0.000000025 -0.000000312 0.000000126 -0.000000311 -0.000000118 0.000000002 -0.000000234 -0.000000090 0.000000321 -0.000000110 -0.000000125 0.000000145 0.000000069 -0.000000108 0.000000165 -0.000000213 -0.000000119 0.000000091 -0.000000340 -0.000000157 0.000000278 -0.000000098 -0.000000142 0.000000265 -0.000000256 -0.000000189 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1888,3.3296,-.8339;-.993,3.7139,-.3122;-1.172,1.7041,-.8462;1.2169,3.9995,-.9901;.3511,2.0983,-1.2549;-1.824,2.5312,-.376;-2.2016,2.0683,1.0199;-3.0037,2.7574,-1.3047;-3.1175,.8371,.9612;-2.717,2.908,1.5079;-1.2934,1.8672,1.5978;-3.914,1.5214,-1.3472;-3.5541,3.6272,-.9182;-2.6392,3.0233,-2.3025;-4.3545,1.0835,.068;-3.4372,.5628,1.9724;-2.5513,-.0197,.5711;-4.7953,1.7295,-1.9636;-3.3817,.6936,-1.8355;-4.9113,1.9237,.5092;-5.2812,-.1184,.0315;-6.5925,-.0217,.5125;-4.8512,-1.3511,-.4821;-7.4532,-1.1209,.4836;-6.9442,.926,.9147;-5.7066,-2.452,-.5133;-3.8378,-1.4548,-.8624;-7.0124,-2.3409,-.03;-8.467,-1.0222,.8626;-5.3531,-3.3978,-.9155;-7.6794,-3.1983,-.054; Gaussian 16 GINC-A2 ERMJ26 TS1Amibodal TS Nitrene ES64L-G16RevC.01 87 C1[X(C13H15NO2)] 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1888,3.3296,-.8339;-.9929,3.7139,-.3122;-1.172,1.7041,-.8462;1.2169,3.9995,-.9901;.3511,2.0983,-1.2549;-1.824,2.5312,-.376;-2.2016,2.0683,1.0199;-3.0037,2.7574,-1.3047;-3.1175,.8371,.9612;-2.717,2.908,1.5079;-1.2934,1.8672,1.5978;-3.914,1.5214,-1.3472;-3.5541,3.6272,-.9182;-2.6392,3.0233,-2.3025;-4.3545,1.0835,.068;-3.4372,.5628,1.9724;-2.5513,-.0197,.5711;-4.7953,1.7295,-1.9636;-3.3817,.6936,-1.8355;-4.9113,1.9237,.5092;-5.2812,-.1184,.0315;-6.5925,-.0217,.5125;-4.8512,-1.3511,-.4821;-7.4532,-1.1209,.4836;-6.9442,.926,.9147;-5.7066,-2.452,-.5133;-3.8378,-1.4548,-.8624;-7.0124,-2.3409,-.03;-8.467,-1.0222,.8626;-5.3531,-3.3978,-.9155;-7.6794,-3.1983,-.054; TS1 Amibodal TS Nitrene 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3477 1.2369 1.3114 1.4469 1.1534 1.5184 1.5184 1.5356 1.0995 1.0951 1.5356 1.0995 1.0951 1.5456 1.0954 1.0986 1.5456 1.0954 1.0986 1.1002 1.5181 1.4001 1.403 1.3963 1.088 1.3945 1.0874 1.3951 1.0869 1.3968 1.0869 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.555 120.0356 111.4094 104.682 106.23 110.5775 110.5772 107.2616 107.2615 114.4876 110.9521 106.965 109.5639 110.4722 111.5641 107.1479 110.9522 106.9653 109.5637 110.472 111.5639 107.1479 111.8166 109.8476 109.3624 109.8614 109.3688 106.4351 111.8168 109.8475 109.3628 109.8613 109.3683 106.435 110.2547 107.1621 112.1026 107.1623 112.1015 107.7765 120.5838 121.1533 118.2629 121.0537 119.332 119.6143 120.9175 119.8334 119.2491 120.0829 119.7546 120.1625 120.1906 119.7215 120.0879 119.4923 120.2841 120.2236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 179.9974 -0.001 -179.9986 0.0007 116.0663 -116.0646 178.3524 57.7975 -58.0228 -66.2257 173.2193 57.399 52.6537 -67.9012 176.2785 -178.3522 -57.7972 58.0233 66.2262 -173.2188 -57.3984 -52.6534 67.9017 -176.2779 -53.664 -175.9105 67.6229 64.7905 -57.456 -173.9226 -176.1353 61.6183 -54.8484 53.6633 175.9098 -67.6234 -64.7915 57.4549 173.9217 176.1344 -61.6192 54.8476 55.7031 -60.6018 -178.6551 177.9416 61.6368 -56.4165 -65.5801 178.1151 60.0617 -55.7027 60.6019 178.6548 -177.9412 -61.6366 56.4163 65.5808 -178.1145 -60.0616 117.6949 -62.3063 -117.6802 62.3187 0.0072 -179.994 179.9992 -0.001 0.0003 -179.9999 -179.9992 0.0007 -0.0003 179.9996 -0.0001 179.9998 -179.9999 0.0 0.0001 -179.9999 -179.9998 0.0003 -0.0001 179.9999 -180.0 0.0 0.0001 -179.9999 -179.9999 0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.19257 0.00243 0.00426 0.00476 0.00477 0.00551 0.01585 0.01633 0.01640 0.01722 0.01755 0.02172 0.02372 0.02470 0.02657 0.02749 0.02844 0.03507 0.03797 0.03957 0.04006 0.04133 0.04458 0.04836 0.04951 0.05085 0.05293 0.05650 0.05995 0.06089 0.06316 0.06690 0.06865 0.07124 0.07444 0.07817 0.07881 0.08786 0.11183 0.11271 0.11903 0.11928 0.12293 0.12575 0.13156 0.14940 0.17579 0.19087 0.19211 0.19500 0.19889 0.19919 0.20384 0.21292 0.23167 0.24773 0.24855 0.25037 0.26451 0.27921 0.28310 0.29428 0.29793 0.31332 0.32759 0.32896 0.32976 0.33062 0.33193 0.33964 0.34038 0.34193 0.34297 0.35521 0.35577 0.35913 0.35968 0.36025 0.36180 0.41895 0.42386 0.47253 0.47356 0.50264 0.51226 0.55276 0.77999 A2 A3 A4 R5 R3 1 0.53501 -0.53080 0.44148 -0.32670 -0.16140 R1 R4 R2 D9 D18 Angle between quadratic step and forces= 66.92 degrees. 1 2 0.00009999 0.00000001 0.00000000 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 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 D87 D88 D89 D90 2.54685 2.33747 2.47815 2.73432 2.17954 2.86930 2.86930 2.90189 2.07772 2.06938 2.90189 2.07771 2.06938 2.92068 2.07008 2.07600 2.92068 2.07008 2.07600 2.07917 2.86879 2.64577 2.65125 2.63861 2.05598 2.63532 2.05480 2.63644 2.05386 2.63961 2.05386 2.05334 2.24371 2.09502 1.94446 1.82704 1.85406 1.92994 1.92994 1.87207 1.87207 1.99819 1.93648 1.86689 1.91225 1.92810 1.94716 1.87008 1.93648 1.86690 1.91225 1.92810 1.94716 1.87008 1.95157 1.91720 1.90873 1.91744 1.90885 1.85764 1.95157 1.91720 1.90874 1.91744 1.90884 1.85764 1.92431 1.87033 1.95656 1.87033 1.95654 1.88105 2.10458 2.11452 2.06408 2.11279 2.08274 2.08766 2.11041 2.09149 2.08129 2.09584 2.09011 2.09723 2.09772 2.08953 2.09593 2.08553 2.09935 2.09830 3.14155 -0.00002 -3.14157 0.00001 2.02574 -2.02571 3.11284 1.00876 -1.01269 -1.15586 3.02325 1.00180 0.91898 -1.18510 3.07664 -3.11283 -1.00875 1.01270 1.15586 -3.02324 -1.00179 -0.91897 1.18511 -3.07663 -0.93661 -3.07022 1.18024 1.13081 -1.00280 -3.03552 -3.07414 1.07544 -0.95728 0.93660 3.07020 -1.18025 -1.13083 1.00278 3.03551 3.07412 -1.07546 0.95727 0.97220 -1.05770 -3.11812 3.10567 1.07577 -0.98465 -1.14459 3.10869 1.04827 -0.97220 1.05770 3.11811 -3.10566 -1.07576 0.98465 1.14460 -3.10868 -1.04827 2.05416 -1.08745 -2.05391 1.08767 0.00012 -3.14149 3.14158 -0.00002 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -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 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 0.00004 -0.00021 0.00002 0.00002 -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 -0.00001 -0.00003 0.00004 -0.00001 0.00007 -0.00005 -0.00005 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00006 -0.00011 -0.00012 -0.00012 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00000 0.00011 0.00012 0.00011 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00013 -0.00011 -0.00013 -0.00011 -0.00012 -0.00010 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 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 -0.00002 -0.00002 -0.00008 0.00004 -0.00021 0.00002 0.00002 -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 -0.00001 -0.00003 0.00004 -0.00001 0.00007 -0.00005 -0.00005 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00006 -0.00011 -0.00012 -0.00012 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00000 0.00011 0.00012 0.00011 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00013 -0.00011 -0.00013 -0.00011 -0.00012 -0.00010 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 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 2.54683 2.33745 2.47807 2.73437 2.17933 2.86932 2.86932 2.90188 2.07771 2.06938 2.90188 2.07771 2.06938 2.92067 2.07008 2.07600 2.92067 2.07008 2.07600 2.07917 2.86879 2.64577 2.65125 2.63861 2.05598 2.63532 2.05480 2.63644 2.05386 2.63961 2.05386 2.05334 2.24370 2.09498 1.94451 1.82704 1.85413 1.92989 1.92989 1.87210 1.87210 1.99817 1.93648 1.86689 1.91225 1.92811 1.94715 1.87008 1.93648 1.86689 1.91225 1.92811 1.94715 1.87008 1.95157 1.91720 1.90874 1.91744 1.90884 1.85764 1.95157 1.91720 1.90874 1.91744 1.90884 1.85764 1.92430 1.87033 1.95655 1.87033 1.95655 1.88105 2.10458 2.11452 2.06408 2.11279 2.08274 2.08766 2.11041 2.09149 2.08129 2.09584 2.09011 2.09723 2.09772 2.08953 2.09593 2.08553 2.09935 2.09830 3.14159 -0.00000 -3.14159 0.00000 2.02577 -2.02577 3.11272 1.00864 -1.01281 -1.15590 3.02320 1.00175 0.91898 -1.18511 3.07664 -3.11272 -1.00864 1.01281 1.15590 -3.02320 -1.00175 -0.91898 1.18511 -3.07664 -0.93662 -3.07022 1.18024 1.13081 -1.00279 -3.03552 -3.07415 1.07544 -0.95729 0.93662 3.07022 -1.18024 -1.13081 1.00279 3.03552 3.07415 -1.07544 0.95729 0.97221 -1.05769 -3.11810 3.10567 1.07577 -0.98464 -1.14459 3.10870 1.04828 -0.97221 1.05769 3.11811 -3.10567 -1.07577 0.98464 1.14459 -3.10870 -1.04828 2.05404 -1.08756 -2.05403 1.08756 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.000405 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.478505e-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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3477 1.2369 1.3114 1.4469 1.1534 1.5184 1.5184 1.5356 1.0995 1.0951 1.5356 1.0995 1.0951 1.5456 1.0954 1.0986 1.5456 1.0954 1.0986 1.1002 1.5181 1.4001 1.403 1.3963 1.088 1.3945 1.0874 1.3951 1.0869 1.3968 1.0869 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.555 120.0356 111.4094 104.682 106.23 110.5775 110.5772 107.2616 107.2615 114.4876 110.9521 106.965 109.5639 110.4722 111.5641 107.1479 110.9522 106.9653 109.5637 110.472 111.5639 107.1479 111.8166 109.8476 109.3624 109.8614 109.3688 106.4351 111.8168 109.8475 109.3628 109.8613 109.3683 106.435 110.2547 107.1621 112.1026 107.1623 112.1015 107.7765 120.5838 121.1533 118.2629 121.0537 119.332 119.6143 120.9175 119.8334 119.2491 120.0829 119.7546 120.1625 120.1906 119.7215 120.0879 119.4923 120.2841 120.2236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 179.9974 -0.001 -179.9986 0.0007 116.0663 -116.0646 178.3524 57.7975 -58.0228 -66.2257 173.2193 57.399 52.6537 -67.9012 176.2785 -178.3522 -57.7972 58.0233 66.2262 -173.2188 -57.3984 -52.6534 67.9017 -176.2779 -53.664 -175.9105 67.6229 64.7905 -57.456 -173.9226 -176.1353 61.6183 -54.8484 53.6633 175.9098 -67.6234 -64.7915 57.4549 173.9217 176.1344 -61.6192 54.8476 55.7031 -60.6018 -178.6551 177.9416 61.6368 -56.4165 -65.5801 178.1151 60.0617 -55.7027 60.6019 178.6548 -177.9412 -61.6366 56.4163 65.5808 -178.1145 -60.0616 117.6949 -62.3063 -117.6802 62.3187 0.0072 -179.994 -180.0008 -0.001 0.0003 180.0001 180.0008 0.0007 -0.0003 179.9996 -0.0001 179.9998 -179.9999 0.0 0.0001 -179.9999 180.0002 0.0003 -0.0001 179.9999 180.0 0.0 0.0001 -179.9999 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 270 A 270 A 270 508 270 58 58 1041.3756240548 31 31 31 1.00e+00 60 F 0.000000 1.347736 0.000000 2.119999 2.087283 0.000000 1.236935 2.329043 3.316061 0.000000 1.311378 2.303345 1.625541 2.105693 0.000000 2.213267 1.446942 1.153361 3.432186 2.385562 0.000000 3.277442 2.437921 2.162173 4.410865 3.419359 1.518370 0.000000 3.277424 2.437918 2.162172 4.410821 3.419349 1.518370 2.553840 0.000000 4.512919 3.796217 2.793380 5.709176 4.304961 2.516162 1.535612 2.972323 0.000000 3.755707 2.633345 3.062358 4.786095 4.207352 2.118616 1.099480 2.831191 2.178987 0.000000 3.201356 2.673704 2.452359 4.188727 3.300824 2.148994 1.095070 3.484534 2.189383 1.765788 0.000000 4.512911 3.796217 2.793384 5.709147 4.304960 2.516164 2.972322 1.535613 2.536024 3.392236 3.957255 0.000000 3.755691 2.633343 3.062358 4.786051 4.207343 2.118619 2.831198 1.099479 3.392247 2.665323 3.812941 2.178985 0.000000 3.201325 2.673701 2.452351 4.188650 3.300802 2.148992 3.484533 1.095070 3.957252 3.812935 4.284842 2.189382 1.765788 0.000000 5.147857 4.285323 3.368875 6.376758 4.992301 2.948987 2.551648 2.551652 1.545555 2.843155 3.510627 1.545556 2.843165 3.510629 0.000000 5.355210 4.595991 3.791800 6.499797 5.208098 3.462919 2.168027 3.967787 1.095437 2.496878 2.537206 3.487969 4.214201 4.996536 2.176957 0.000000 4.549756 4.141115 2.623454 5.726284 4.030416 2.816569 2.164157 3.381661 1.098573 3.078429 2.489302 2.812798 4.064918 4.186312 2.172974 1.757216 0.000000 5.355195 4.595986 3.791805 6.499750 5.208095 3.462919 3.967783 2.168026 3.487968 4.214183 4.996536 1.095437 2.496867 2.537209 2.176956 4.324069 3.810536 0.000000 4.549762 4.141128 2.623472 5.726268 4.030429 2.816583 3.381670 2.164164 2.812798 4.064917 4.186330 1.098574 3.078431 2.489304 2.172969 3.810532 2.643890 1.757216 0.000000 5.458195 4.385589 3.983434 6.641663 5.552997 3.268675 2.761195 2.761204 2.145421 2.604098 3.778526 2.145425 2.604115 3.778538 1.100247 2.483108 3.057832 2.483110 3.057831 0.000000 6.523715 5.761433 4.580095 7.760514 6.188033 4.374771 3.904161 3.904153 2.541464 4.232500 4.722076 2.541448 4.232498 4.722061 1.518100 2.762507 2.784480 2.762484 2.784452 2.129569 0.000000 7.683149 6.781637 5.848620 8.911484 7.472107 5.481389 4.889359 4.889272 3.607628 4.959237 5.729422 3.607505 4.959153 5.729294 2.535292 3.525505 4.041660 3.525290 4.041533 2.571201 1.400079 0.000000 6.887263 6.369417 4.796133 8.106033 6.289633 4.924143 4.579159 4.579217 3.142799 5.162859 5.228849 3.142882 5.162917 5.228927 2.544933 3.418656 2.858556 3.418792 2.858638 3.422078 1.402983 2.406000 0.000000 8.941051 8.108209 7.014379 10.176404 8.619298 6.764901 6.167431 6.167348 4.781213 6.301779 6.936290 4.781102 6.301699 6.936163 3.825375 4.602101 5.024790 4.601906 5.024665 3.966219 2.434485 1.396294 2.784964 0.000000 7.727503 6.685421 6.084734 8.926206 7.700825 5.518939 4.879330 4.879195 3.828044 4.706310 5.769189 3.827865 4.706169 5.768996 2.729090 3.681002 4.506672 3.680682 4.506502 2.300485 2.153209 1.087978 3.393703 2.152841 0.000000 8.263546 7.763903 6.160077 9.475419 7.612593 6.318690 5.921929 5.921959 4.438044 6.461677 6.525978 4.438084 6.461710 6.526018 3.829633 4.518676 4.128938 4.518748 4.128968 4.563428 2.433860 2.782714 1.394549 2.411704 3.870681 0.000000 6.253371 5.925484 4.133386 7.437363 5.506840 4.492180 4.316513 4.316642 3.016135 5.090039 4.854019 3.016322 5.090156 4.854203 2.752387 3.502476 2.401954 3.502755 2.402186 3.801027 2.160682 3.395974 1.087353 3.872249 4.298391 2.146840 0.000000 9.200996 8.542498 7.151086 10.432773 8.684948 7.125742 6.609602 6.609571 5.123718 6.954602 7.284500 5.123676 6.954575 7.284448 4.335928 5.022262 5.064642 5.022192 5.064582 4.784523 2.817842 2.418464 2.419717 1.395142 3.401429 1.396822 3.399478 0.000000 9.835628 8.925958 7.973048 11.064685 9.590657 7.634804 6.987933 6.987816 5.664311 6.994697 7.768488 5.664163 6.994581 7.768310 4.688049 5.389171 6.007141 5.388906 6.006981 4.630981 3.414216 2.153416 3.871794 1.086858 2.473323 3.399622 4.959097 2.156721 0.000000 8.716578 8.363775 6.596685 9.893973 7.928527 6.920925 6.599765 6.599828 5.143452 7.251634 7.107629 5.143534 7.251698 7.107720 4.695431 5.262883 4.633809 5.263026 4.633890 5.526629 3.414210 3.869545 2.151491 3.398854 4.957519 1.086854 2.464688 2.157438 4.301342 0.000000 10.253329 9.620522 8.185777 11.481627 9.694609 8.198561 7.674417 7.674382 6.174658 8.021990 8.316738 6.174612 8.021960 8.316679 5.422508 6.020698 6.065610 6.020624 6.065547 5.849298 3.904423 3.404838 3.405038 2.157780 4.299913 2.158652 4.295517 1.086581 2.489188 2.488652 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2141,.3534,.0001;3.4481,-.7555,-.0001;2.163,.8893,.0001;5.4482,.4379,.0001;3.6532,1.5387,.0002;2.088,-.2616,0;1.3732,-.6664,-1.277;1.3732,-.6667,1.2768;-.0838,-.1815,-1.2681;1.413,-1.7637,-1.3329;1.921,-.279,-2.1425;-.0838,-.1819,1.268;1.413,-1.7641,1.3324;1.921,-.2795,2.1424;-.8358,-.6457,-.0001;-.6021,-.5447,-2.1621;-.1029,.9156,-1.3218;-.6022,-.5453,2.1619;-.1029,.9152,1.322;-.8242,-1.7459,-.0003;-2.2863,-.1975,-.0001;-3.3227,-1.1388,0;-2.6253,1.1639,0;-4.6601,-.7376,.0001;-3.0796,-2.1993,-.0001;-3.9593,1.5701,.0001;-1.8407,1.9167,0;-4.983,.6197,.0001;-5.4479,-1.4863,.0001;-4.1999,2.63,.0001;-6.0226,.9356,.0002; 1.8592358 0.2094294 0.2039504 1 -709.526903854 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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=686855072. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 2.59D+02 8.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 1.49D+02 5.69D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 1.77D+00 3.65D-01. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 5.78D-03 1.14D-02. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 1.36D-05 5.72D-04. 74 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.33D-08 1.16D-05. 13 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 9.90D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 6.87D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 555 with 96 vectors. Isotropic polarizability for W= 0.000000 146.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1413S 2026-05-19T21:42:28.000 -19.21313 -19.17087 -14.39926 -10.33988 -10.29188 -10.21299 -10.21298 -10.21157 -10.20580 -10.20579 -10.20384 -10.19737 -10.19699 -10.19629 -10.19597 -10.19555 -1.13181 -1.04931 -0.87348 -0.86937 -0.85197 -0.79067 -0.77312 -0.75066 -0.73316 -0.65148 -0.64565 -0.61584 -0.59799 -0.59084 -0.57204 -0.52541 -0.50919 -0.48868 -0.47914 -0.47254 -0.46186 -0.46122 -0.45202 -0.43974 -0.42916 -0.42389 -0.42022 -0.40900 -0.40044 -0.37591 -0.37352 -0.37137 -0.36139 -0.34891 -0.34416 -0.34019 -0.32803 -0.31250 -0.30942 -0.26613 -0.25677 -0.24962 -0.15211 -0.00943 -0.00678 0.05271 0.06294 0.07852 0.08535 0.11118 0.11244 0.12792 0.13346 0.13982 0.14758 0.15144 0.15891 0.16143 0.16396 0.16775 0.17132 0.17537 0.19193 0.21070 0.22903 0.23843 0.24120 0.25146 0.25175 0.26450 0.26947 0.29931 0.32684 0.33185 0.34493 0.37096 0.41998 0.45603 0.47624 0.49813 0.50238 0.51788 0.51933 0.53470 0.53610 0.54656 0.55228 0.55852 0.57334 0.57853 0.58288 0.58966 0.59259 0.60084 0.60479 0.61127 0.61676 0.62315 0.63197 0.65173 0.66178 0.66531 0.68421 0.68829 0.71369 0.72322 0.73707 0.76123 0.76554 0.77336 0.80032 0.81430 0.82285 0.83029 0.83969 0.84040 0.84486 0.84642 0.84715 0.86073 0.86640 0.88143 0.89341 0.90531 0.91478 0.91705 0.91742 0.94302 0.95320 0.95322 0.96334 0.97597 1.00589 1.00804 1.02846 1.04393 1.06408 1.09772 1.09819 1.10887 1.11684 1.15566 1.17829 1.18214 1.20127 1.24970 1.30061 1.32586 1.32991 1.37355 1.38908 1.40082 1.42427 1.42447 1.44154 1.45103 1.46443 1.48080 1.48585 1.50697 1.50936 1.55727 1.57260 1.63030 1.63201 1.67525 1.68237 1.69945 1.71706 1.73565 1.74911 1.78327 1.80109 1.82008 1.82060 1.82445 1.83527 1.84584 1.87102 1.87776 1.89280 1.91819 1.92736 1.95071 1.95148 1.97131 1.98059 1.99146 2.00181 2.02724 2.04462 2.05817 2.06333 2.06964 2.09364 2.10646 2.12445 2.13150 2.13964 2.14716 2.17421 2.21452 2.24908 2.25457 2.29736 2.30022 2.30149 2.30548 2.34709 2.37530 2.39265 2.40460 2.44001 2.46983 2.52424 2.54621 2.57167 2.58544 2.59287 2.61914 2.63597 2.63924 2.66509 2.67392 2.71849 2.73569 2.74139 2.74754 2.75309 2.79880 2.83014 2.85926 2.90272 2.96717 3.06518 3.07223 3.14737 3.40337 3.77613 4.00868 4.08424 4.10941 4.13089 4.17205 4.23352 4.24070 4.30510 4.33068 4.39627 4.46089 4.53140 4.60270 4.64703 4.70855 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 C O H O N 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 0.809014 -0.466684 0.216343 -0.447359 -0.365186 0.059977 -0.267236 -0.267235 -0.277852 0.163847 0.168099 -0.277848 0.163847 0.168100 -0.184046 0.156427 0.148102 0.156425 0.148103 0.128253 0.184297 -0.195072 -0.185342 -0.126994 0.125131 -0.130631 0.127174 -0.129395 0.132241 0.133195 0.132305 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.809014 -0.466684 -0.447359 -0.365186 0.276321 0.064710 0.064712 0.026676 0.026680 -0.055793 0.184297 -0.069941 -0.058168 0.005247 0.002564 0.002911 0.00000 218.239 4.716 135.150 -0.001 0.002 87.336 317.665 -1.365 251.140 -0.002 0.007 127.052 -347.4671 -2.1943 -0.8126 0.0006 0.0010 0.0011 8.3257 34.6595 40.8792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -347.4671 34.6561 40.8790 57.6948 89.5516 153.4821 153.7027 219.6506 236.3853 290.3577 291.4356 374.2869 388.6507 417.6696 432.7062 472.8629 486.2118 522.9916 547.8529 633.7667 636.0036 683.8147 711.0804 716.8470 775.7315 802.1094 803.6090 859.8173 868.3244 910.4583 918.2133 932.5408 941.6561 966.6774 976.8495 983.8311 996.6518 1017.6035 1036.9236 1047.6447 1064.0084 1074.3859 1104.3049 1109.5666 1152.1691 1175.8788 1202.4249 1225.9991 1229.9136 1231.2704 1271.3434 1295.0438 1299.1228 1324.1520 1345.2084 1360.3040 1365.5313 1369.6842 1379.5352 1397.4669 1420.2470 1431.0327 1500.6982 1503.8175 1515.3885 1517.0003 1529.3905 1542.7005 1548.1676 1643.6997 1660.7379 1665.8882 2390.0259 3012.0179 3034.2076 3040.0767 3043.1612 3048.7667 3096.6486 3099.1780 3103.9324 3105.3462 3171.6226 3176.3083 3187.5818 3196.6866 3208.9588 7.6955 4.9416 5.9523 4.0278 4.7845 3.9471 6.9256 6.9775 1.9756 2.9784 3.6810 3.1205 4.7229 2.9912 4.5099 3.4745 2.0521 3.4602 3.2199 5.9904 6.3606 4.1913 12.4060 1.7887 1.9318 2.7290 1.4356 1.2464 3.2062 3.1127 1.4188 1.3241 4.1186 1.3489 3.0795 2.0443 1.2745 6.1730 2.5284 2.8425 2.1608 1.2492 2.1895 1.7530 2.1025 1.7760 1.1089 1.1400 2.2519 1.3531 1.6962 1.3788 1.6013 1.7922 1.3171 1.2731 1.5552 2.1350 1.3925 1.3011 1.4880 1.4617 1.0835 2.0767 1.1106 1.0870 1.1365 7.7663 2.1449 5.2891 10.1517 5.4650 1.0830 1.0828 1.0683 1.0687 1.0635 1.0633 1.0978 1.0985 1.0975 1.0992 1.0867 1.0866 1.0898 1.0940 1.0980 0.5474 0.0035 0.0059 0.0079 0.0226 0.0548 0.0964 0.1983 0.0650 0.1479 0.1842 0.2576 0.4203 0.3074 0.4975 0.4577 0.2858 0.5576 0.5694 1.4176 1.5159 1.1547 3.6959 0.5415 0.6849 1.0345 0.5462 0.5429 1.4243 1.5202 0.7048 0.6784 2.1517 0.7427 1.7314 1.1659 0.7459 3.7662 1.6017 1.8382 1.4413 0.8496 1.5732 1.2716 1.6444 1.4468 0.9446 1.0096 2.0070 1.2086 1.6153 1.3625 1.5923 1.8514 1.4043 1.3879 1.7086 2.3599 1.5614 1.4970 1.7684 1.7636 1.4377 2.7670 1.5027 1.4738 1.5663 10.8901 3.0289 8.4193 16.4964 8.9358 3.6449 5.7878 5.7950 5.8192 5.8026 5.8233 6.2023 6.2165 6.2301 6.2453 6.4408 6.4590 6.5242 6.5865 6.6614 104.8528 1.3602 1.9315 1.9303 0.1666 2.6416 0.1160 2.7336 0.0167 1.1133 1.2740 3.2455 2.3932 0.0138 10.9488 0.7202 0.2018 2.9001 6.2097 0.5341 0.2030 0.9695 19.5818 23.9605 26.9846 3.3106 0.7348 0.0068 0.5470 2.1778 5.9027 1.4854 9.1254 0.0017 10.3970 1.3261 0.0035 0.6612 6.9060 24.3778 0.0585 0.9072 2.3143 2.1369 31.9459 5.7907 0.0959 0.2311 5.7027 1.0558 69.1004 11.7422 0.4294 6.7203 1.1953 72.4789 0.5579 7.5534 3.6718 0.1160 38.3641 18.9754 3.5194 6.1143 4.3960 3.4179 7.5443 111.9183 14.0281 1.6497 169.8922 2.9547 692.9351 10.1911 3.9057 5.5622 5.2758 52.4496 32.3934 15.6993 13.9545 17.9275 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