Gaussian 16 GINC-A4 ERMJ26 TS2Nitrene 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 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:-.0062,3.5071,-.1692;1.2508,4.3061,.3965;.3963,2.3281,1.3495;-.6953,4.0133,-.9837;.1908,2.2771,.3537;2.129,3.3346,.2594;2.6334,2.9402,-1.0947;2.9406,2.9026,1.4377;3.0547,1.464,-1.1741;3.5082,3.5957,-1.2544;1.901,3.1991,-1.8648;3.2887,1.3999,1.3591;3.8676,3.4992,1.4087;2.4198,3.1676,2.3633;3.9449,1.0287,.0104;3.5889,1.2932,-2.1155;2.1456,.8594,-1.207;3.9647,1.1469,2.1832;2.3729,.8161,1.4982;4.896,1.5789,-.0578;4.2532,-.4581,-.0548;5.5706,-.9213,-.1383;3.2121,-1.4003,-.0298;5.848,-2.2903,-.1971;6.3898,-.2054,-.1595;3.4852,-2.7675,-.0886;2.1846,-1.0601,.0332;4.8063,-3.2182,-.1729;6.8787,-2.6288,-.2632;2.6626,-3.4784,-.0708;5.0195,-4.2826,-.22; g16 Output=Unc_TS2_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 TS2 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 5 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 1.5933 1.1809 1.351 1.3167 1.0181 1.4979 1.4946 1.5372 1.1047 1.0938 1.5445 1.1028 1.0946 1.5444 1.0957 1.0923 1.5451 1.0954 1.0949 1.1008 1.5198 1.399 1.4044 1.398 1.0881 1.3955 1.0842 1.3953 1.0869 1.3983 1.0874 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 2 2 4 1 1 2 2 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 5 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 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 31 119.3582 101.7773 137.9333 96.8473 111.2456 120.8658 119.5655 116.9773 113.0742 103.9523 110.4005 110.2035 111.9868 106.7386 111.3203 106.2203 109.7713 109.6063 112.696 106.9285 112.8918 109.1289 107.7613 109.5082 110.2946 107.0743 111.9543 108.9979 108.8878 109.8242 109.7534 107.3041 110.9157 108.037 111.0862 107.5094 111.0132 108.1226 121.1642 120.3455 118.4903 120.9028 119.4876 119.6095 120.7627 119.5411 119.6961 120.1562 119.7176 120.1261 120.2142 119.4562 120.3294 119.4737 120.2756 120.2506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 2 4 1 1 2 2 2 8 8 8 2 2 2 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 1 2 2 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 5 5 6 6 7 7 7 7 7 7 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 3 3 7 8 9 10 11 9 10 11 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 -131.6595 39.2189 48.4048 -143.4966 73.0476 -125.7517 -151.7458 88.7401 -25.4031 46.5859 -72.9282 172.9286 148.9367 -91.8095 23.4561 -49.1459 70.1079 -174.6265 -47.0535 -169.0679 74.9924 68.7974 -53.2169 -169.1567 -172.5471 65.4385 -50.5013 52.664 174.3656 -68.8731 -64.5511 57.1505 173.9118 176.5006 -61.7978 54.9635 51.8926 -65.6999 175.8649 173.6935 56.1009 -62.3343 -68.7177 173.6898 55.2545 -54.8634 63.0506 -178.8772 -176.0892 -58.1753 59.8969 66.1743 -175.9118 -57.8396 120.4134 -59.6923 -115.6699 64.2243 2.0299 -178.0759 179.9571 -0.1497 0.0609 179.9542 -179.9721 0.1916 -0.0751 -179.9114 -0.0039 179.9113 -179.897 0.0182 0.0322 -179.8161 179.8683 0.02 -0.0402 179.9014 -179.9551 -0.0135 0.0261 -179.9155 179.8732 -0.0684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1064.6531925338 31 1.00e+00 60 F Berny optimization. saddle point Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.20209 0.00340 0.00357 0.00466 0.00573 0.00884 0.01628 0.01641 0.01726 0.01757 0.01838 0.02206 0.02393 0.02473 0.02665 0.02754 0.02835 0.03093 0.03812 0.03852 0.04088 0.04105 0.04525 0.04867 0.04958 0.05119 0.05290 0.05763 0.06410 0.06729 0.07124 0.07564 0.07832 0.07964 0.08274 0.08733 0.11222 0.11495 0.11919 0.12316 0.12580 0.12962 0.13186 0.13624 0.14345 0.17361 0.18107 0.19076 0.19143 0.19242 0.19458 0.20664 0.21203 0.21817 0.23304 0.24598 0.24796 0.25515 0.28125 0.28936 0.29562 0.29950 0.31419 0.32056 0.32317 0.32837 0.32993 0.33590 0.33767 0.34195 0.34384 0.34459 0.34867 0.35575 0.35848 0.35956 0.36141 0.36671 0.41725 0.42371 0.44470 0.47103 0.47143 0.51004 0.55733 0.66530 1.00358 R1 A4 R4 A1 D2 1 0.69692 0.33729 -0.29634 -0.24532 0.23155 D3 R3 A3 A2 D5 1 2 0.00014656 0.00000006 0.00000101 0.00000101 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 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 3.31075 2.21914 2.50937 2.47615 1.92505 2.85912 2.85157 2.89776 2.08366 2.06766 2.90307 2.08314 2.06981 2.91756 2.07048 2.07054 2.91847 2.07039 2.07269 2.07991 2.86917 2.64547 2.65151 2.63883 2.05611 2.63526 2.05458 2.63639 2.05399 2.63986 2.05394 2.05346 2.01250 1.74288 2.49911 1.53745 1.91673 2.09692 2.07379 2.01055 1.97513 1.82701 1.91658 1.92226 1.95704 1.85781 1.97416 1.83462 1.90767 1.92019 1.96580 1.85300 1.95365 1.91844 1.88804 1.91490 1.91418 1.87269 1.95432 1.91688 1.90208 1.91854 1.90449 1.86527 1.92411 1.87607 1.95715 1.87292 1.94857 1.88103 2.10606 2.11219 2.06493 2.11259 2.08284 2.08776 2.10940 2.09056 2.08322 2.09565 2.09025 2.09729 2.09827 2.08918 2.09574 2.08554 2.09924 2.09840 -2.39461 0.55208 1.03771 -2.40042 1.42929 -2.20428 -2.80000 1.38972 -0.59852 0.81665 -1.27682 3.01812 2.79474 -1.39311 0.58945 -0.81523 1.28010 -3.02052 -0.89170 -3.02436 1.21921 1.14642 -0.98624 -3.02585 -3.07145 1.07909 -0.96053 0.89089 3.02753 -1.21775 -1.15480 0.98184 3.01974 3.06490 -1.08165 0.95625 0.96788 -1.06826 -3.13258 3.10255 1.06641 -0.99791 -1.12783 3.11922 1.05489 -0.96726 1.07084 3.12832 -3.10296 -1.06486 0.99262 1.13998 -3.10510 -1.04762 2.09025 -1.05571 -2.02375 1.11348 0.02886 -3.11710 3.13750 -0.00489 0.00016 3.14095 -3.13734 0.00631 -0.00001 -3.13955 -0.00028 3.14072 -3.14107 -0.00007 -0.00002 -3.14051 3.13953 -0.00096 0.00025 3.14104 -3.14075 0.00005 -0.00010 -3.14090 3.14039 -0.00041 0.00004 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 -0.00002 0.00002 0.00000 0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00001 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 -0.00006 -0.00013 0.00019 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 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2.06767 2.90308 2.08314 2.06981 2.91757 2.07048 2.07054 2.91847 2.07040 2.07269 2.07991 2.86918 2.64547 2.65151 2.63883 2.05611 2.63526 2.05458 2.63639 2.05399 2.63986 2.05394 2.05346 2.01244 1.74275 2.49930 1.53741 1.91673 2.09686 2.07377 2.01054 1.97515 1.82701 1.91656 1.92226 1.95703 1.85780 1.97416 1.83463 1.90767 1.92018 1.96580 1.85300 1.95366 1.91844 1.88805 1.91490 1.91417 1.87268 1.95431 1.91688 1.90209 1.91853 1.90449 1.86527 1.92412 1.87607 1.95715 1.87291 1.94858 1.88102 2.10606 2.11219 2.06492 2.11259 2.08284 2.08776 2.10940 2.09056 2.08322 2.09565 2.09025 2.09729 2.09827 2.08918 2.09574 2.08554 2.09925 2.09840 -2.39510 0.55162 1.03852 -2.39964 1.42961 -2.20417 -2.80023 1.38946 -0.59877 0.81661 -1.27688 3.01808 2.79495 -1.39290 0.58967 -0.81523 1.28010 -3.02052 -0.89166 -3.02432 1.21926 1.14648 -0.98617 -3.02579 -3.07139 1.07914 -0.96047 0.89093 3.02756 -1.21772 -1.15477 0.98186 3.01977 3.06493 -1.08162 0.95628 0.96786 -1.06827 -3.13259 3.10254 1.06641 -0.99791 -1.12786 3.11919 1.05487 -0.96728 1.07081 3.12829 -3.10297 -1.06488 0.99260 1.13997 -3.10511 -1.04764 2.09021 -1.05575 -2.02378 1.11345 0.02882 -3.11713 3.13751 -0.00489 0.00016 3.14095 -3.13734 0.00631 -0.00001 -3.13955 -0.00028 3.14072 -3.14107 -0.00007 -0.00002 -3.14051 3.13953 -0.00096 0.00025 3.14104 -3.14075 0.00005 -0.00010 -3.14090 3.14039 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000006 0.001053 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.688741e-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 5 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 1.752 1.1743 1.3279 1.3103 1.0187 1.513 1.509 1.5334 1.1026 1.0942 1.5362 1.1024 1.0953 1.5439 1.0956 1.0957 1.5444 1.0956 1.0968 1.1006 1.5183 1.3999 1.4031 1.3964 1.088 1.3945 1.0872 1.3951 1.0869 1.397 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 2 2 4 1 1 2 2 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 5 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 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 31 115.3076 99.8597 143.1883 88.0893 109.8203 120.1446 118.8192 115.1962 113.1667 104.6798 109.812 110.1372 112.1302 106.4444 113.1109 105.116 109.3016 110.0186 112.6321 106.1688 111.9362 109.9184 108.1768 109.7157 109.6742 107.2973 111.9741 109.829 108.9809 109.924 109.1194 106.8723 110.2434 107.491 112.1363 107.3105 111.645 107.7749 120.6684 121.0196 118.3116 121.0422 119.3379 119.6198 120.8598 119.7804 119.3597 120.0719 119.7622 120.1658 120.2219 119.701 120.0771 119.4926 120.2778 120.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 5 2 4 1 1 2 2 2 8 8 8 2 2 2 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 1 2 2 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 5 5 6 6 7 7 7 7 7 7 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 3 3 7 8 9 10 11 9 10 11 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 -137.2008 31.6319 59.4565 -137.5337 81.8923 -126.2961 -160.4281 79.6249 -34.2929 46.7904 -73.1566 172.9256 160.1269 -79.8195 33.7732 -46.7093 73.3443 -173.0631 -51.0909 -173.2828 69.8558 65.6848 -56.5071 -173.3684 -175.9809 61.8272 -55.0341 51.0444 173.4648 -69.7721 -66.165 56.2554 173.0185 175.6058 -61.9738 54.7893 55.4555 -61.2066 -179.4838 177.7632 61.1011 -57.1762 -64.62 178.7179 60.4407 -55.42 61.3545 179.2395 -177.7863 -61.0118 56.8732 65.3162 -177.9093 -60.0243 119.7625 -60.4876 -115.9524 63.7975 1.6536 -178.5966 179.7657 -0.2804 0.0092 179.9631 -179.7563 0.3615 -0.0007 -179.8829 -0.0162 179.9498 -179.9699 -0.004 -0.0009 -179.9379 179.8818 -0.0552 0.0143 179.9685 -179.9515 0.0027 -0.0059 -179.9601 179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-.0062,3.5071,-.1692;1.2508,4.3061,.3965;.3963,2.3281,1.3495;-.6953,4.0133,-.9837;.1908,2.2771,.3537;2.1289,3.3346,.2594;2.6334,2.9402,-1.0947;2.9406,2.9026,1.4377;3.0547,1.464,-1.1741;3.5082,3.5957,-1.2544;1.901,3.1991,-1.8648;3.2888,1.3999,1.3591;3.8677,3.4992,1.4087;2.4198,3.1676,2.3633;3.9449,1.0287,.0104;3.5889,1.2932,-2.1155;2.1456,.8594,-1.207;3.9647,1.1469,2.1832;2.3729,.8161,1.4982;4.896,1.5789,-.0578;4.2532,-.4581,-.0548;5.5706,-.9213,-.1383;3.2121,-1.4003,-.0298;5.848,-2.2903,-.1971;6.3898,-.2054,-.1595;3.4852,-2.7675,-.0886;2.1845,-1.0601,.0332;4.8063,-3.2182,-.1729;6.8787,-2.6288,-.2632;2.6626,-3.4784,-.0708;5.0195,-4.2826,-.22; 0.000000 1.593286 0.000000 1.964332 2.356003 0.000000 1.180869 2.403717 3.078231 0.000000 1.351026 2.289660 1.018082 2.363988 0.000000 2.184601 1.316696 2.281085 3.159470 2.209972 0.000000 2.854078 2.449723 3.369483 3.499187 2.916213 1.497918 0.000000 3.410497 2.430938 2.609818 4.507395 3.021254 1.494579 2.551214 0.000000 3.814881 3.714640 3.765956 4.538450 3.346262 2.532084 1.537159 2.983991 0.000000 3.679221 2.885492 4.250968 4.232833 3.915375 2.064488 1.104709 2.837215 2.180859 0.000000 2.570471 2.600319 3.654343 2.860061 2.949020 2.140691 1.093849 3.474894 2.195082 1.764350 0.000000 4.199178 3.677767 3.037743 5.309562 3.373114 2.509522 2.970361 1.544472 2.544866 3.420514 3.944147 0.000000 4.182909 2.919494 3.664036 5.177640 4.015747 2.090665 2.846489 1.102849 3.387324 2.688904 3.830537 2.178253 0.000000 3.523458 2.555605 2.413950 4.649911 3.130557 2.130435 3.472029 1.094617 3.977289 3.802016 4.259892 2.210925 1.765639 0.000000 4.667585 4.260145 4.009286 5.606040 3.971155 2.945703 2.568046 2.560718 1.544377 2.894757 3.521962 1.545144 2.839841 3.526624 0.000000 4.649085 4.566643 4.823850 5.199412 4.314165 3.455289 2.160408 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3.870619 0.000000 5.241637 5.698654 4.234637 6.127546 4.044363 4.530261 4.279167 4.315931 2.980712 5.061947 4.811760 3.029668 5.095573 4.869813 2.748911 3.463157 2.365336 3.535580 2.415742 3.798167 2.160142 3.395917 1.087237 3.872913 4.298047 2.147905 0.000000 8.379351 8.451732 7.396139 9.265955 7.274986 7.153919 6.609312 6.600352 5.125104 6.962082 7.290723 5.109763 6.953060 7.282813 4.335679 5.033297 5.074023 5.009125 5.041658 4.785574 2.817391 2.418406 2.420184 1.395116 3.401500 1.396955 3.400500 0.000000 9.259577 8.951960 8.404791 10.157522 8.310539 7.652110 7.008449 6.977583 5.682736 7.023690 7.800916 5.641016 6.991199 7.760598 4.689355 5.424593 6.031244 5.353156 5.975775 4.633804 3.414176 2.153655 3.872628 1.086925 2.473719 3.399811 4.959826 2.156788 0.000000 7.670366 8.155717 6.608690 8.499171 6.460650 6.958444 6.577100 6.593625 5.125337 7.237181 7.083898 5.143137 7.253010 7.114211 4.693860 5.245821 4.621858 5.276699 4.626948 5.526112 3.413728 3.869460 2.151281 3.398904 4.957502 1.086899 2.466114 2.157479 4.301460 0.000000 9.393976 9.521140 8.382382 10.264264 8.265967 8.227548 7.674366 7.664190 6.176344 8.030077 8.323545 6.160087 8.019545 8.313693 5.422325 6.032808 6.075401 6.006775 6.041809 5.850551 3.904036 3.404847 3.405481 2.157744 4.300067 2.158888 4.296764 1.086646 2.489180 2.488759 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 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Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855051. 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= 3.19D-01 3.42D-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= 1.93D-01 1.59D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 3.58D-03 9.83D-03. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 1.59D-05 9.38D-04. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 3.65D-08 3.15D-05. 78 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 2.99D-11 6.21D-07. 6 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 2.12D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.011330814 -0.018636876 0.016199651 0.009996131 0.018975743 0.000363966 0.001191242 0.004147152 -0.000725994 -0.003510679 0.004676029 -0.006081674 -0.003673681 -0.003682324 -0.010787636 -0.020501174 -0.007672933 0.001492084 0.002067683 0.000950955 -0.000448249 0.002086446 0.000315756 -0.000018650 0.001665798 0.002868178 -0.001580744 0.000447019 -0.000804967 -0.001145758 0.000082911 0.000138352 0.000484619 0.001863329 0.003193932 0.000510797 0.000488712 -0.000495547 0.000736415 0.000066930 -0.000118724 -0.000449480 -0.001225282 -0.001593075 0.000182727 0.000005426 -0.000692693 0.000162245 -0.001602929 -0.000374462 0.001427444 -0.000166910 -0.000797255 -0.000132996 -0.000304487 0.000119267 -0.000344634 -0.000669679 0.000141680 -0.000102157 -0.000556042 -0.000418874 0.000008264 0.000085471 -0.000867535 -0.000034250 0.003662204 -0.001446016 -0.000121995 -0.000274505 0.000607331 0.000041197 -0.000074384 0.000058479 0.000000815 -0.000283008 0.000932799 0.000048337 -0.002040702 -0.000263967 0.000192368 -0.000786686 0.000842134 0.000090831 0.000016702 0.000018575 0.000000582 0.000639666 -0.000120258 0.000028596 -0.000026333 -0.000000854 0.000003280 0.020501174 0.004624949 8 -709.578496477 PT4092.200S 2026-05-19T21:41:27.000 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 0.645110 -0.500579 -0.395102 -0.340125 0.418844 0.041370 0.003122 0.067372 0.053559 -0.065256 0.179586 -0.071696 -0.045257 0.003265 0.002696 0.003091 -0.00000 -19.18555 -19.14942 -14.33843 -10.35122 -10.31444 -10.21193 -10.20687 -10.20562 -10.20306 -10.19962 -10.19517 -10.19338 -10.19325 -10.19221 -10.19184 -10.19147 -1.10390 -1.04452 -0.89783 -0.86615 -0.84140 -0.77582 -0.77003 -0.74656 -0.71764 -0.64548 -0.62545 -0.60727 -0.58005 -0.57024 -0.54873 -0.52080 -0.51495 -0.49219 -0.47893 -0.46726 -0.46461 -0.45108 -0.44604 -0.44111 -0.43137 -0.42248 -0.41986 -0.40561 -0.40445 -0.37661 -0.36979 -0.36602 -0.35490 -0.34061 -0.33708 -0.32810 -0.32687 -0.31613 -0.26951 -0.25279 -0.25057 -0.24547 -0.05335 -0.00537 -0.00281 0.00276 0.06076 0.08618 0.08814 0.09485 0.11322 0.12635 0.13526 0.14153 0.14391 0.15395 0.16097 0.16631 0.16767 0.17030 0.17775 0.18554 0.19083 0.21623 0.22930 0.23396 0.24001 0.27067 0.27298 0.28508 0.29212 0.30194 0.31383 0.33164 0.34183 0.35008 0.42556 0.46165 0.50395 0.51080 0.51775 0.52278 0.53482 0.53493 0.54180 0.54944 0.56267 0.56940 0.57274 0.58110 0.59284 0.59929 0.60632 0.60839 0.61128 0.61971 0.62266 0.64326 0.64941 0.66117 0.67358 0.68345 0.70631 0.71319 0.73915 0.75050 0.75348 0.76775 0.77594 0.80474 0.81843 0.82478 0.83410 0.83752 0.83918 0.84621 0.85077 0.85845 0.87423 0.87459 0.88330 0.89161 0.90097 0.91479 0.91841 0.93048 0.94169 0.94969 0.95168 0.97723 0.97953 0.99486 0.99831 1.00823 1.03134 1.07604 1.09302 1.11052 1.11884 1.12585 1.15143 1.16619 1.18651 1.19540 1.21437 1.24704 1.26905 1.31394 1.34147 1.35241 1.35885 1.40881 1.42484 1.43350 1.43965 1.46898 1.47792 1.48764 1.49929 1.50361 1.51266 1.56386 1.58315 1.62336 1.64107 1.64722 1.67283 1.68493 1.71311 1.73131 1.74965 1.78881 1.80466 1.80886 1.81750 1.82683 1.84718 1.86957 1.88032 1.90556 1.91716 1.92484 1.93238 1.95474 1.96990 1.97760 1.98634 2.01566 2.02747 2.04086 2.05302 2.06189 2.08634 2.09617 2.11499 2.13887 2.14461 2.15882 2.17922 2.19560 2.20655 2.25631 2.27029 2.30223 2.30698 2.30770 2.32413 2.32520 2.37872 2.41025 2.42846 2.43609 2.45463 2.49559 2.50792 2.53619 2.55071 2.58290 2.60058 2.62406 2.63621 2.66364 2.68502 2.70361 2.72589 2.74691 2.75280 2.75717 2.75899 2.80988 2.82505 2.93427 2.94635 2.95955 3.00418 3.07281 3.09894 3.40721 3.95620 4.08438 4.09190 4.11350 4.12814 4.16976 4.23843 4.26234 4.29890 4.33017 4.39266 4.41053 4.55017 4.59478 4.64213 4.71315 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 0.655717 -0.541930 0.336833 -0.357532 -0.643646 0.418364 -0.302759 -0.335674 -0.264692 0.163579 0.177569 -0.263466 0.172570 0.160741 -0.189828 0.147671 0.173299 0.150757 0.154801 0.123030 0.182861 -0.195194 -0.188665 -0.127352 0.123187 -0.131179 0.137132 -0.129528 0.130408 0.132341 0.130584 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 263.643 -18.419 266.470 -7.394 -26.331 152.695 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5613 -2.0872 -1.0325 4.2550 -109.4399 -92.9530 -90.8267 3.8715 4.7793 -2.6285 -11.7000 4.7868 6.9132 3.8715 4.7793 -2.6285 101.5534 -8.3500 -3.5420 12.0096 -3.8371 -17.3232 -30.0580 -0.7897 -1.1203 -1.2316 -5041.0981 -681.1760 -419.1942 34.8234 100.4364 24.3266 -5.3997 6.3817 2.6198 -940.9544 -901.3150 -186.7392 -54.9078 -4.0967 -9.8409 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -709.5784965 4.204E-9 5.623E-6 -1.3128232,-2.735573,4.0483962,6.9155882,-4.0547932,2.2448996 C01 [X(C13H15N1O2)] 1.3562653 -0.7717337 0.6061436 -0.000029551 -0.000027207 -0.000000150 0.000019274 0.000003676 0.000001930 -0.000002827 -0.000000729 0.000004668 -0.000002053 0.000014178 -0.000007327 -0.000004883 0.000000343 -0.000001921 0.000020331 0.000009126 0.000005067 -0.000000513 0.000003617 -0.000002168 0.000003475 0.000005912 0.000003148 0.000001418 -0.000000093 -0.000001663 -0.000000012 -0.000000444 -0.000000300 -0.000000729 0.000000512 -0.000000415 -0.000000418 -0.000002176 -0.000000175 -0.000000223 -0.000002127 0.000000592 0.000000172 -0.000000589 0.000001524 -0.000000123 -0.000000796 0.000000175 -0.000000015 0.000000142 -0.000000177 0.000000229 -0.000000117 -0.000000419 -0.000000027 0.000000194 0.000000575 -0.000000098 -0.000000844 0.000000116 -0.000000166 -0.000000362 0.000000169 -0.000000042 -0.000000449 0.000000052 -0.000000146 -0.000000101 -0.000000179 -0.000000084 -0.000000296 -0.000000183 -0.000000347 -0.000000322 -0.000000369 -0.000000117 -0.000000358 -0.000000103 -0.000000433 -0.000000028 -0.000000390 -0.000000346 -0.000000065 -0.000000119 -0.000000360 -0.000000158 -0.000000473 -0.000000365 -0.000000347 -0.000000388 -0.000000476 0.000000081 -0.000000506 -0.000000545 -0.000000174 -0.000000590 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:.0137,3.5956,-.1801;1.4286,4.4713,.3682;.3795,2.4483,1.3259;-.6562,4.1623,-.9605;.2853,2.393,.3131;2.1084,3.3569,.2544;2.639,2.9249,-1.095;2.8941,2.8596,1.4428;2.9761,1.4305,-1.1604;3.5511,3.5267,-1.2423;1.9399,3.2246,-1.8816;3.2313,1.3631,1.3593;3.8213,3.4558,1.4443;2.3619,3.1209,2.3638;3.8833,.9921,.0094;3.4645,1.1994,-2.1136;2.0371,.8666,-1.1304;3.8968,1.0855,2.1842;2.3095,.7822,1.4847;4.8219,1.5617,-.0685;4.2303,-.4845,-.0579;5.5629,-.9008,-.1616;3.2282,-1.4655,-.0129;5.8911,-2.2569,-.2191;6.3534,-.1541,-.1984;3.551,-2.8209,-.0699;2.1851,-1.1688,.0655;4.885,-3.2223,-.1733;6.9327,-2.5569,-.3003;2.7595,-3.565,-.0346;5.1367,-4.2784,-.2184; Gaussian 16 GINC-A4 ERMJ26 TS2Nitrene 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:.0137,3.5956,-.1801;1.4286,4.4713,.3682;.3795,2.4483,1.3259;-.6562,4.1623,-.9605;.2853,2.393,.3131;2.1084,3.3569,.2544;2.639,2.9249,-1.095;2.8941,2.8596,1.4428;2.9761,1.4305,-1.1604;3.5511,3.5267,-1.2423;1.9399,3.2246,-1.8816;3.2313,1.3631,1.3593;3.8213,3.4558,1.4443;2.3619,3.1209,2.3638;3.8833,.9921,.0094;3.4645,1.1994,-2.1136;2.0371,.8666,-1.1304;3.8968,1.0855,2.1842;2.3095,.7822,1.4847;4.8219,1.5617,-.0685;4.2303,-.4845,-.058;5.5629,-.9008,-.1616;3.2282,-1.4655,-.0129;5.8911,-2.2569,-.2191;6.3534,-.1541,-.1984;3.551,-2.8209,-.0699;2.1851,-1.1688,.0655;4.885,-3.2223,-.1733;6.9327,-2.5569,-.3003;2.7595,-3.565,-.0346;5.1367,-4.2784,-.2184; TS2 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 5 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 1.752 1.1743 1.3279 1.3103 1.0187 1.513 1.509 1.5334 1.1026 1.0942 1.5362 1.1024 1.0953 1.5439 1.0956 1.0957 1.5444 1.0956 1.0968 1.1006 1.5183 1.3999 1.4031 1.3964 1.088 1.3945 1.0872 1.3951 1.0869 1.397 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 2 2 4 1 1 2 2 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 5 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 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 31 115.3076 99.8597 143.1883 88.0893 109.8203 120.1446 118.8192 115.1962 113.1667 104.6798 109.812 110.1372 112.1302 106.4444 113.1109 105.116 109.3016 110.0186 112.6321 106.1688 111.9362 109.9184 108.1768 109.7157 109.6742 107.2973 111.9741 109.829 108.9809 109.924 109.1194 106.8723 110.2434 107.491 112.1363 107.3105 111.645 107.7749 120.6684 121.0196 118.3116 121.0422 119.3379 119.6198 120.8598 119.7804 119.3597 120.0719 119.7622 120.1658 120.2219 119.701 120.0771 119.4926 120.2778 120.2296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 2 4 1 1 2 2 2 8 8 8 2 2 2 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 1 2 2 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 5 5 6 6 7 7 7 7 7 7 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 3 3 7 8 9 10 11 9 10 11 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 -137.2008 31.6319 59.4565 -137.5337 81.8923 -126.2961 -160.4281 79.6249 -34.2929 46.7904 -73.1566 172.9256 160.1269 -79.8195 33.7732 -46.7093 73.3443 -173.0631 -51.0909 -173.2828 69.8558 65.6848 -56.5071 -173.3684 -175.9809 61.8272 -55.0341 51.0444 173.4648 -69.7721 -66.165 56.2554 173.0185 175.6058 -61.9738 54.7893 55.4555 -61.2066 -179.4838 177.7632 61.1011 -57.1762 -64.62 178.7179 60.4407 -55.42 61.3545 179.2395 -177.7863 -61.0118 56.8732 65.3162 -177.9093 -60.0243 119.7625 -60.4876 -115.9524 63.7975 1.6536 -178.5966 179.7657 -0.2804 0.0092 179.9631 -179.7563 0.3615 -0.0007 -179.8829 -0.0162 179.9498 -179.9699 -0.004 -0.0009 -179.9379 179.8818 -0.0552 0.0143 179.9685 -179.9515 0.0027 -0.0059 -179.9601 179.9309 -0.0233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.22966 0.00257 0.00373 0.00475 0.00521 0.00801 0.01618 0.01626 0.01724 0.01753 0.01822 0.02174 0.02379 0.02467 0.02653 0.02751 0.02845 0.03011 0.03797 0.03934 0.04122 0.04153 0.04497 0.04809 0.04964 0.05083 0.05272 0.05913 0.06384 0.06873 0.07244 0.07625 0.07816 0.07996 0.08121 0.08814 0.11243 0.11455 0.11930 0.12309 0.12550 0.12589 0.12832 0.13174 0.16462 0.16919 0.18207 0.18862 0.19120 0.19228 0.19502 0.20347 0.20875 0.21693 0.23549 0.25059 0.25136 0.25350 0.27996 0.28539 0.29029 0.29606 0.31282 0.32211 0.32479 0.32801 0.33109 0.33327 0.33596 0.33962 0.34157 0.34214 0.34459 0.35569 0.35897 0.35949 0.36047 0.36170 0.41889 0.42379 0.44713 0.47245 0.47347 0.51220 0.56607 0.76059 1.02684 R1 R4 A1 A4 R3 1 0.71373 -0.31471 -0.28274 0.25621 -0.20768 D3 A2 D2 A3 D9 Angle between quadratic step and forces= 85.69 degrees. 1 2 0.00020041 0.00000011 0.00000006 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 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 3.31075 2.21914 2.50937 2.47615 1.92505 2.85912 2.85157 2.89776 2.08366 2.06766 2.90307 2.08314 2.06981 2.91756 2.07048 2.07054 2.91847 2.07039 2.07269 2.07991 2.86917 2.64547 2.65151 2.63883 2.05611 2.63526 2.05458 2.63639 2.05399 2.63986 2.05394 2.05346 2.01250 1.74288 2.49911 1.53745 1.91673 2.09692 2.07379 2.01055 1.97513 1.82701 1.91658 1.92226 1.95704 1.85781 1.97416 1.83462 1.90767 1.92019 1.96580 1.85300 1.95365 1.91844 1.88804 1.91490 1.91418 1.87269 1.95432 1.91688 1.90208 1.91854 1.90449 1.86527 1.92411 1.87607 1.95715 1.87292 1.94857 1.88103 2.10606 2.11219 2.06493 2.11259 2.08284 2.08776 2.10940 2.09056 2.08322 2.09565 2.09025 2.09729 2.09827 2.08918 2.09574 2.08554 2.09924 2.09840 -2.39461 0.55208 1.03771 -2.40042 1.42929 -2.20428 -2.80000 1.38972 -0.59852 0.81665 -1.27682 3.01812 2.79474 -1.39311 0.58945 -0.81523 1.28010 -3.02052 -0.89170 -3.02436 1.21921 1.14642 -0.98624 -3.02585 -3.07145 1.07909 -0.96053 0.89089 3.02753 -1.21775 -1.15480 0.98184 3.01974 3.06490 -1.08165 0.95625 0.96788 -1.06826 -3.13258 3.10255 1.06641 -0.99791 -1.12783 3.11922 1.05489 -0.96726 1.07084 3.12832 -3.10296 -1.06486 0.99262 1.13998 -3.10510 -1.04762 2.09025 -1.05571 -2.02375 1.11348 0.02886 -3.11710 3.13750 -0.00489 0.00016 3.14095 -3.13734 0.00631 -0.00001 -3.13955 -0.00028 3.14072 -3.14107 -0.00007 -0.00002 -3.14051 3.13953 -0.00096 0.00025 3.14104 -3.14075 0.00005 -0.00010 -3.14090 3.14039 -0.00041 0.00004 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 -0.00002 0.00002 0.00000 0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00004 0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00001 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 -0.00008 -0.00018 0.00027 -0.00006 0.00002 -0.00008 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00069 -0.00063 0.00112 0.00108 0.00043 0.00016 -0.00031 -0.00033 -0.00032 -0.00005 -0.00007 -0.00006 0.00028 0.00028 0.00029 0.00000 0.00001 0.00001 0.00005 0.00005 0.00005 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00002 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00004 0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00001 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 -0.00008 -0.00018 0.00027 -0.00006 0.00002 -0.00008 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00069 -0.00063 0.00112 0.00108 0.00043 0.00016 -0.00031 -0.00033 -0.00032 -0.00005 -0.00007 -0.00006 0.00028 0.00028 0.00029 0.00000 0.00001 0.00001 0.00005 0.00005 0.00005 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00002 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.31121 2.21910 2.50938 2.47618 1.92507 2.85915 2.85160 2.89777 2.08366 2.06767 2.90308 2.08313 2.06981 2.91757 2.07048 2.07054 2.91847 2.07040 2.07269 2.07991 2.86918 2.64547 2.65151 2.63883 2.05611 2.63526 2.05458 2.63639 2.05399 2.63986 2.05394 2.05346 2.01242 1.74270 2.49937 1.53739 1.91674 2.09684 2.07377 2.01053 1.97516 1.82701 1.91655 1.92226 1.95703 1.85780 1.97416 1.83463 1.90767 1.92018 1.96580 1.85300 1.95366 1.91845 1.88806 1.91490 1.91416 1.87268 1.95431 1.91688 1.90210 1.91853 1.90449 1.86526 1.92412 1.87607 1.95715 1.87291 1.94858 1.88102 2.10606 2.11219 2.06492 2.11259 2.08284 2.08776 2.10940 2.09056 2.08322 2.09565 2.09025 2.09729 2.09827 2.08918 2.09574 2.08554 2.09925 2.09840 -2.39529 0.55145 1.03883 -2.39933 1.42972 -2.20413 -2.80031 1.38938 -0.59884 0.81660 -1.27690 3.01806 2.79502 -1.39283 0.58974 -0.81523 1.28011 -3.02051 -0.89165 -3.02431 1.21926 1.14650 -0.98616 -3.02577 -3.07137 1.07916 -0.96046 0.89093 3.02756 -1.21772 -1.15477 0.98187 3.01977 3.06493 -1.08162 0.95628 0.96786 -1.06827 -3.13259 3.10254 1.06641 -0.99791 -1.12787 3.11919 1.05486 -0.96729 1.07081 3.12828 -3.10298 -1.06488 0.99259 1.13998 -3.10511 -1.04764 2.09020 -1.05575 -2.02378 1.11344 0.02882 -3.11714 3.13751 -0.00489 0.00016 3.14095 -3.13734 0.00631 -0.00001 -3.13955 -0.00028 3.14072 -3.14107 -0.00007 -0.00002 -3.14051 3.13953 -0.00096 0.00025 3.14104 -3.14075 0.00005 -0.00010 -3.14090 3.14039 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000006 0.001464 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.361413e-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 5 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 1.752 1.1743 1.3279 1.3103 1.0187 1.513 1.509 1.5334 1.1026 1.0942 1.5362 1.1024 1.0953 1.5439 1.0956 1.0957 1.5444 1.0956 1.0968 1.1006 1.5183 1.3999 1.4031 1.3964 1.088 1.3945 1.0872 1.3951 1.0869 1.397 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 2 2 4 1 1 2 2 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 5 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 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 31 115.3076 99.8597 143.1883 88.0893 109.8203 120.1446 118.8192 115.1962 113.1667 104.6798 109.812 110.1372 112.1302 106.4444 113.1109 105.116 109.3016 110.0186 112.6321 106.1688 111.9362 109.9184 108.1768 109.7157 109.6742 107.2973 111.9741 109.829 108.9809 109.924 109.1194 106.8723 110.2434 107.491 112.1363 107.3105 111.645 107.7749 120.6684 121.0196 118.3116 121.0422 119.3379 119.6198 120.8598 119.7804 119.3597 120.0719 119.7622 120.1658 120.2219 119.701 120.0771 119.4926 120.2778 120.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 5 2 4 1 1 2 2 2 8 8 8 2 2 2 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 1 2 2 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 5 5 6 6 7 7 7 7 7 7 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 3 3 7 8 9 10 11 9 10 11 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 -137.2008 31.6319 59.4565 -137.5337 81.8923 -126.2961 -160.4281 79.6249 -34.2929 46.7904 -73.1566 172.9256 160.1269 -79.8195 33.7732 -46.7093 73.3443 -173.0631 -51.0909 -173.2828 69.8558 65.6848 -56.5071 -173.3684 -175.9809 61.8272 -55.0341 51.0444 173.4648 -69.7721 -66.165 56.2554 173.0185 175.6058 -61.9738 54.7893 55.4555 -61.2066 -179.4838 177.7632 61.1011 -57.1762 -64.62 178.7179 60.4407 -55.42 61.3545 179.2395 -177.7863 -61.0118 56.8732 65.3162 -177.9093 -60.0243 119.7625 -60.4876 -115.9524 63.7975 1.6536 -178.5966 179.7657 -0.2804 0.0092 179.9631 -179.7563 0.3615 -0.0007 -179.8829 -0.0162 179.9498 -179.9699 -0.004 -0.0009 -179.9379 179.8818 -0.0552 0.0143 179.9685 -179.9515 0.0027 -0.0059 -179.9601 179.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1063.2385004961 31 31 31 1.00e+00 60 F 0.000000 1.751972 0.000000 1.928313 2.471940 0.000000 1.174316 2.491462 3.039516 0.000000 1.327900 2.372651 1.018693 2.374707 0.000000 2.152504 1.310324 2.227680 3.125316 2.062982 0.000000 2.859820 2.448921 3.345628 3.522382 2.793788 1.512980 0.000000 3.387084 2.429044 2.550683 4.480851 2.880906 1.508986 2.551478 0.000000 3.797966 3.738756 3.736354 4.549364 3.215292 2.542827 1.533431 2.970875 0.000000 3.694031 2.826824 4.221076 4.264358 3.790724 2.085766 1.102627 2.843653 2.175173 0.000000 2.596667 2.622460 3.650429 2.909863 2.871548 2.146734 1.094160 3.477869 2.193788 1.759554 0.000000 4.207924 3.727316 3.051450 5.322585 3.291483 2.541040 2.968816 1.536240 2.533538 3.398731 3.954273 0.000000 4.141972 2.813228 3.588169 5.131314 3.861625 2.088008 2.850951 1.102352 3.406032 2.701046 3.828156 2.175926 0.000000 3.494405 2.583977 2.336573 4.609197 3.007887 2.137600 3.475400 1.095294 3.956650 3.818668 4.267557 2.203339 1.757070 0.000000 4.667743 4.273077 4.016275 5.621231 3.873017 2.966934 2.550276 2.553569 1.543907 2.846196 3.512351 1.544386 2.851770 3.519909 0.000000 4.624718 4.583644 4.786161 5.204685 4.173818 3.478731 2.167168 3.966087 1.095650 2.486569 2.545535 3.484592 4.228182 4.995505 2.173803 0.000000 3.527690 3.950949 3.359002 4.259665 2.735389 2.850312 2.144802 3.365667 1.095682 3.062771 2.476670 2.805547 4.064011 4.170933 2.173296 1.764893 0.000000 5.193142 4.566552 3.868457 6.331334 4.272354 3.475860 3.964688 2.168469 3.486132 4.221278 4.993558 1.095606 2.484230 2.555591 2.176852 4.320973 3.806901 0.000000 3.994674 3.953760 2.554561 5.118572 2.839793 2.860622 3.369709 2.158503 2.803838 4.063279 4.175393 1.096820 3.071740 2.499075 2.167437 3.802110 2.630574 1.760942 0.000000 5.221847 4.491205 4.739750 6.129313 4.627858 3.269597 2.770812 2.772168 2.148611 2.617951 3.789260 2.146649 2.622467 3.794547 1.100642 2.481198 3.060345 2.481356 3.054916 0.000000 5.868681 5.708841 5.034353 6.803332 4.896964 4.399572 3.902814 3.901319 2.540761 4.237108 4.725337 2.533808 4.236712 4.728056 1.518302 2.765424 2.790249 2.757377 2.770163 2.130013 0.000000 7.142208 6.799462 6.347930 8.059199 6.239139 5.498623 4.904810 4.882304 3.622708 4.981756 5.753576 3.588128 4.959043 5.726944 2.536401 3.553110 4.061178 3.496246 4.015878 2.573298 1.399922 0.000000 5.997946 6.215258 5.022453 6.903536 4.863596 4.957910 4.560050 4.575697 3.125214 5.151437 5.210429 3.143898 5.166673 5.237796 2.543555 3.401524 2.847099 3.432478 2.852881 3.421570 1.403121 2.406594 0.000000 8.294411 8.094933 7.409719 9.199123 7.302730 6.785887 6.180236 6.158120 4.793758 6.322352 6.958658 4.761374 6.299688 6.931650 3.826177 4.628558 5.043809 4.574371 4.996743 3.968340 2.434310 1.396408 2.785731 0.000000 7.365584 6.780045 6.692005 8.267206 6.600791 5.527423 4.907294 4.872614 3.852582 4.742431 5.807566 3.804697 4.705459 5.763872 2.730957 3.720985 4.532150 3.639774 4.479131 2.303558 2.153188 1.088046 3.394254 2.153058 0.000000 7.327783 7.607458 6.306453 8.201207 6.164119 6.352318 5.907433 5.915069 4.426532 6.454960 6.513546 4.432969 6.462461 6.530136 3.828343 4.510783 4.124840 4.523362 4.115904 4.563213 2.433257 2.782584 1.394518 2.411799 3.870619 0.000000 5.241637 5.698654 4.234637 6.127546 4.044363 4.530261 4.279167 4.315931 2.980712 5.061947 4.811760 3.029668 5.095573 4.869813 2.748911 3.463157 2.365336 3.535580 2.415742 3.798167 2.160142 3.395917 1.087237 3.872913 4.298047 2.147905 0.000000 8.379351 8.451732 7.396139 9.265955 7.274986 7.153919 6.609312 6.600352 5.125104 6.962082 7.290723 5.109763 6.953060 7.282813 4.335679 5.033297 5.074023 5.009125 5.041658 4.785574 2.817391 2.418406 2.420184 1.395116 3.401500 1.396955 3.400500 0.000000 9.259577 8.951960 8.404791 10.157522 8.310539 7.652110 7.008449 6.977583 5.682736 7.023690 7.800916 5.641016 6.991199 7.760598 4.689355 5.424593 6.031244 5.353156 5.975775 4.633804 3.414176 2.153655 3.872628 1.086925 2.473719 3.399811 4.959826 2.156788 0.000000 7.670366 8.155717 6.608690 8.499171 6.460650 6.958444 6.577100 6.593625 5.125337 7.237181 7.083898 5.143137 7.253010 7.114211 4.693860 5.245821 4.621858 5.276699 4.626948 5.526112 3.413728 3.869460 2.151281 3.398904 4.957502 1.086899 2.466114 2.157479 4.301460 0.000000 9.393976 9.521140 8.382382 10.264264 8.265967 8.227548 7.674366 7.664190 6.176344 8.030077 8.323545 6.160087 8.019545 8.313693 5.422325 6.032808 6.075401 6.006775 6.041809 5.850551 3.904036 3.404847 3.405481 2.157744 4.300067 2.158888 4.296764 1.086646 2.489180 2.488759 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:-3.662,.9434,-.072;-3.5861,-.805,-.1543;-2.515,.8725,-1.6204;-4.5052,1.3772,.6208;-2.5186,1.2493,-.674;-2.2822,-.7086,-.0684;-1.6205,-.5332,1.2808;-1.4324,-1.3818,-1.1181;-.1971,.0292,1.1861;-1.6002,-1.5462,1.7159;-2.2599,.0707,1.9317;-.0072,-.8134,-1.1956;-1.3996,-2.4436,-.8238;-1.9526,-1.3481,-2.0813;.6729,-.7676,.1902;.2735,.0225,2.1755;-.2633,1.0744,.8639;.5948,-1.4129,-1.8874;-.05,.2018,-1.6085;.7343,-1.8027,.5592;2.0871,-.2222,.1022;3.1846,-1.0272,.4296;2.3291,1.0961,-.3129;4.4888,-.5351,.3468;3.016,-2.052,.7541;3.6297,1.5921,-.3973;1.4942,1.7429,-.571;4.7157,.7776,-.0675;5.3256,-1.1782,.6068;3.7955,2.6166,-.7201;5.7291,1.1641,-.1326; 1.4816158 0.2482401 0.2359027 1 -709.578496477 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=686855051. 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= 1.72D+02 6.27D+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= 3.67D+01 9.30D-01. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 4.32D-01 9.31D-02. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 1.89D-03 6.81D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 3.28D-06 2.42D-04. 68 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 3.02D-09 5.88D-06. 7 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 2.33D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 1.59D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.48D-15 Solved reduced A of dimension 543 with 96 vectors. Isotropic polarizability for W= 0.000000 142.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1829.100S 2026-05-19T21:43:23.000 -19.18555 -19.14942 -14.33843 -10.35122 -10.31444 -10.21193 -10.20687 -10.20562 -10.20306 -10.19962 -10.19517 -10.19338 -10.19325 -10.19221 -10.19184 -10.19147 -1.10390 -1.04452 -0.89783 -0.86615 -0.84140 -0.77582 -0.77003 -0.74656 -0.71764 -0.64548 -0.62545 -0.60727 -0.58005 -0.57024 -0.54873 -0.52080 -0.51495 -0.49219 -0.47893 -0.46726 -0.46461 -0.45108 -0.44604 -0.44111 -0.43137 -0.42248 -0.41986 -0.40561 -0.40445 -0.37661 -0.36979 -0.36602 -0.35490 -0.34061 -0.33708 -0.32810 -0.32687 -0.31613 -0.26952 -0.25279 -0.25057 -0.24547 -0.05335 -0.00537 -0.00281 0.00276 0.06076 0.08618 0.08814 0.09485 0.11322 0.12635 0.13526 0.14153 0.14391 0.15395 0.16097 0.16631 0.16767 0.17030 0.17775 0.18554 0.19083 0.21623 0.22930 0.23396 0.24001 0.27067 0.27298 0.28508 0.29212 0.30194 0.31383 0.33164 0.34183 0.35008 0.42556 0.46165 0.50395 0.51080 0.51775 0.52278 0.53482 0.53493 0.54180 0.54944 0.56267 0.56940 0.57274 0.58110 0.59284 0.59929 0.60632 0.60839 0.61128 0.61971 0.62266 0.64326 0.64941 0.66117 0.67358 0.68344 0.70631 0.71319 0.73915 0.75050 0.75348 0.76775 0.77594 0.80474 0.81843 0.82478 0.83410 0.83752 0.83918 0.84621 0.85077 0.85845 0.87423 0.87459 0.88330 0.89161 0.90097 0.91479 0.91841 0.93048 0.94169 0.94969 0.95168 0.97723 0.97953 0.99486 0.99831 1.00823 1.03134 1.07604 1.09302 1.11052 1.11884 1.12585 1.15143 1.16619 1.18651 1.19540 1.21437 1.24704 1.26905 1.31394 1.34147 1.35241 1.35885 1.40881 1.42484 1.43350 1.43965 1.46898 1.47792 1.48764 1.49929 1.50361 1.51266 1.56386 1.58315 1.62336 1.64107 1.64722 1.67283 1.68493 1.71311 1.73131 1.74965 1.78881 1.80466 1.80886 1.81750 1.82683 1.84718 1.86957 1.88032 1.90556 1.91716 1.92484 1.93238 1.95474 1.96990 1.97760 1.98634 2.01566 2.02747 2.04086 2.05302 2.06189 2.08634 2.09617 2.11499 2.13887 2.14461 2.15882 2.17922 2.19560 2.20655 2.25631 2.27029 2.30223 2.30698 2.30770 2.32413 2.32520 2.37872 2.41025 2.42846 2.43609 2.45463 2.49559 2.50792 2.53619 2.55071 2.58290 2.60058 2.62406 2.63621 2.66364 2.68502 2.70361 2.72589 2.74691 2.75280 2.75717 2.75899 2.80988 2.82505 2.93427 2.94635 2.95955 3.00418 3.07281 3.09894 3.40721 3.95620 4.08438 4.09190 4.11350 4.12814 4.16976 4.23843 4.26234 4.29890 4.33017 4.39266 4.41053 4.55017 4.59478 4.64213 4.71315 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 0.655717 -0.541931 0.336833 -0.357530 -0.643646 0.418364 -0.302759 -0.335674 -0.264692 0.163579 0.177569 -0.263466 0.172570 0.160741 -0.189828 0.147671 0.173299 0.150757 0.154801 0.123030 0.182861 -0.195194 -0.188665 -0.127353 0.123187 -0.131180 0.137132 -0.129528 0.130408 0.132341 0.130584 -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 0.655717 -0.541931 -0.357530 -0.306814 0.418364 0.038389 -0.002363 0.056278 0.042093 -0.066798 0.182861 -0.072007 -0.051533 0.003056 0.001162 0.001056 0.00000 192.522 -6.091 138.042 -2.125 -10.097 96.847 263.985 -12.096 253.497 -8.303 -24.985 151.576 -736.3846 -5.2986 -4.0901 -1.7626 -0.0009 -0.0008 -0.0005 38.2687 42.3781 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 -736.3846 38.2651 42.3768 74.8377 90.5833 136.6438 169.9688 211.9785 230.6706 273.9586 295.3741 313.1159 352.8615 417.8460 433.0724 472.3735 481.0360 493.3594 549.7949 572.2005 592.2051 635.1254 665.5357 681.9231 717.0886 731.3027 775.9030 782.8718 791.0830 847.7873 860.6811 892.9462 921.4471 935.6741 967.2523 976.3690 993.7229 996.3521 1017.5981 1038.1174 1061.5027 1066.9753 1083.5673 1107.9434 1131.1219 1141.0688 1150.8122 1202.1085 1211.7180 1225.8521 1229.1618 1239.6700 1293.4711 1299.1233 1315.3529 1337.9321 1355.9128 1370.3304 1376.6736 1378.1769 1402.9194 1427.0997 1476.0627 1490.4435 1503.7509 1509.2065 1515.0703 1529.2053 1548.1659 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