Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 10-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 57 57 289 (5D, 7F) def2SVP 81 81 C1[X(C13H13NO2)] C1[X(C13H13NO2)] RPBE1PBE def2SVP FOpt # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 202.1445999999999 0 1 AuxInfo=1/0/N:1;2;3;4;5;12;15;16;17;18;20;22;26;11;13;14;6;7;8;9;10;19;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0H0H0H0H0H0N0C0O0O0C0C0C0C0H0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.332,3.2821,1.4812;.7607,4.4898,1.4812;.063,5.6984,1.48;-1.3318,5.6983,1.4795;-2.0294,4.4901,1.4805;-1.6482,2.734,.6184;1.8603,4.4899,1.4818;.6132,6.6505,1.48;-1.8819,6.6506,1.4786;-3.129,4.4903,1.4804;.0631,3.2821,1.4812;.798,2.009,1.4812;2.2014,1.9963,1.2068;.1964,.9302,1.7219;2.9286,2.1067,2.4331;3.7481,3.2126,2.661;2.8186,1.1089,3.4015;4.4579,3.3203,3.8568;3.8352,3.9987,1.897;3.5278,1.2169,4.5981;2.1726,.2373,3.2222;4.3474,2.3223,4.8258;5.1043,4.1916,4.0362;3.4405,.4302,5.3617;4.9071,2.4074,5.7686;-1.7871,2.4946,2.7239;-1.6874,1.4457,2.5377;-1.1795,2.7675,3.5613;-2.8106,2.7235,2.9362; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/R1_amide.log # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=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 Title 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 1 1 1 1 2 2 2 3 3 4 4 5 11 12 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 26 5 6 11 26 3 7 11 4 8 5 9 10 12 13 14 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.3948 1.07 1.3952 1.54 1.3954 1.0997 1.3947 1.3948 1.0997 1.3951 1.0998 1.0996 1.47 1.43 1.2584 1.43 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 5 6 6 11 3 3 7 2 2 4 3 3 5 1 1 4 1 1 2 11 11 13 12 13 13 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 6 11 26 11 26 26 7 11 11 4 8 8 5 9 9 4 10 10 2 12 12 13 14 14 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 107.1881 119.9985 107.1881 107.1881 107.5433 107.1881 119.993 119.9942 120.0128 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 120.0086 119.9957 119.9957 119.8865 120.2269 119.8865 109.5 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 11 11 26 26 5 5 6 6 26 26 5 5 5 6 6 6 11 11 11 7 7 11 11 3 3 7 7 2 2 8 8 3 3 9 9 1 1 2 2 11 14 12 12 13 13 17 17 13 13 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 26 26 26 26 26 26 26 26 26 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 12 12 12 12 13 13 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 4 10 4 10 4 10 2 12 2 12 2 12 27 28 29 27 28 29 27 28 29 4 8 4 8 1 12 1 12 5 9 5 9 1 10 1 10 13 14 13 14 15 15 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -122.3797 57.5946 0.0149 179.9892 122.4095 -57.6162 0.0323 -179.9677 122.427 -57.573 -122.3623 57.6377 152.2325 -87.7675 32.2325 37.259 157.259 -82.741 -77.7145 42.2855 162.2855 -179.9846 -0.0151 0.0341 -179.9964 -0.0568 179.9432 179.9619 -0.0381 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 167.2131 -12.7869 -12.7869 167.2131 91.4754 -88.5246 -117.0439 62.9508 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 305 A 289 A 491 305 1059.2949393744 29 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00283 0.00351 0.00802 0.01459 0.01625 0.01786 0.01988 0.02019 0.02143 0.02147 0.02154 0.02155 0.02159 0.02165 0.02177 0.02181 0.02195 0.02246 0.02287 0.02553 0.05005 0.05489 0.05594 0.05814 0.07019 0.08383 0.13424 0.14751 0.15598 0.15805 0.15953 0.15985 0.15999 0.16001 0.16013 0.16021 0.16048 0.16133 0.16503 0.18303 0.21290 0.21466 0.21969 0.22089 0.23305 0.23765 0.24641 0.25743 0.28094 0.29431 0.33435 0.33688 0.33708 0.33712 0.33716 0.33719 0.33748 0.33769 0.33836 0.35820 0.36931 0.37146 0.37269 0.37430 0.38792 0.41242 0.42018 0.42198 0.42949 0.43682 0.45161 0.45986 0.46344 0.46502 0.46999 0.47444 0.49162 0.53780 0.55589 0.88033 -6.74532463e-10 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 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 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 2.84361 2.07677 2.78310 2.88618 2.54666 2.05791 2.63573 2.74582 2.06058 2.53878 2.06557 2.06521 2.58341 2.55655 2.28281 2.60930 2.62946 2.63239 2.63523 2.06290 2.63334 2.06161 2.63570 2.06435 2.63784 2.06447 2.06394 2.07904 2.07970 2.07888 1.91621 1.91480 1.95021 1.84823 1.89386 1.93759 2.15572 2.10316 2.02405 2.08369 2.08580 2.11229 2.09385 2.08090 2.10792 2.10935 2.04800 2.12403 2.08385 2.04594 2.14971 1.94001 2.17566 2.16751 2.07795 2.05273 2.11116 2.11794 2.08029 2.08184 2.12106 2.07563 2.09435 2.11320 2.09835 2.08653 2.09830 2.10276 2.08422 2.09620 2.09137 2.09629 2.09552 1.92981 1.92843 1.92005 1.90345 1.89179 1.88943 -2.51805 0.68700 -0.49375 2.71130 1.66296 -1.41517 0.63792 -2.59288 2.70480 -0.52600 -1.52617 1.52621 3.10049 -1.07370 1.01150 0.98531 3.09430 -1.10369 -1.03891 1.07009 -3.12790 3.05213 -0.03307 -0.06383 3.13416 -0.39059 2.84579 2.77477 -0.27203 0.21090 -2.89646 -2.98797 0.18786 0.09857 -3.10927 -3.07779 -0.00245 -3.11183 0.02550 -0.06311 3.07423 3.14112 0.00377 -2.09274 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0.00004 0.00054 0.00051 -0.00003 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 2.84361 2.07676 2.78312 2.88616 2.54666 2.05792 2.63573 2.74583 2.06058 2.53878 2.06557 2.06521 2.58340 2.55657 2.28281 2.60929 2.62946 2.63239 2.63524 2.06290 2.63334 2.06162 2.63569 2.06436 2.63785 2.06447 2.06394 2.07904 2.07970 2.07888 1.91622 1.91479 1.95020 1.84823 1.89389 1.93759 2.15573 2.10314 2.02405 2.08369 2.08579 2.11230 2.09385 2.08090 2.10792 2.10933 2.04802 2.12403 2.08382 2.04597 2.14972 1.94002 2.17566 2.16750 2.07791 2.05274 2.11115 2.11794 2.08029 2.08185 2.12104 2.07564 2.09432 2.11323 2.09835 2.08653 2.09830 2.10276 2.08422 2.09620 2.09137 2.09630 2.09552 1.92982 1.92842 1.92004 1.90345 1.89180 1.88941 -2.51817 0.68682 -0.49388 2.71112 1.66280 -1.41539 0.63807 -2.59268 2.70495 -0.52580 -1.52599 1.52644 3.10061 -1.07357 1.01160 0.98540 3.09441 -1.10361 -1.03883 1.07018 -3.12783 3.05208 -0.03307 -0.06388 3.13415 -0.39065 2.84567 2.77471 -0.27215 0.21097 -2.89635 -2.98794 0.18792 0.09860 -3.10919 -3.07780 -0.00240 -3.11182 0.02555 -0.06305 3.07433 3.14120 0.00380 -2.09220 1.10439 -3.08487 0.05289 0.00150 3.13926 3.08881 -0.05177 0.00428 -3.13630 -0.00607 3.13785 3.13944 0.00017 -0.00555 3.14063 3.13502 -0.00198 0.00482 -3.13903 -3.13911 0.00022 0.00106 -3.13827 3.13804 -0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001584 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.297994e-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 1 1 1 1 2 2 2 3 3 4 4 5 11 12 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 26 5 6 11 26 3 7 11 4 8 5 9 10 12 13 14 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.5048 1.099 1.4728 1.5273 1.3476 1.089 1.3948 1.453 1.0904 1.3435 1.0931 1.0929 1.3671 1.3529 1.208 1.3808 1.3915 1.393 1.3945 1.0916 1.3935 1.091 1.3948 1.0924 1.3959 1.0925 1.0922 1.1002 1.1005 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 11 3 3 7 2 2 4 3 3 5 1 1 4 1 1 2 11 11 13 12 13 13 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 6 11 26 11 26 26 7 11 11 4 8 8 5 9 9 4 10 10 2 12 12 13 14 14 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 109.791 109.7102 111.739 105.8961 108.5104 111.0159 123.5135 120.5021 115.9694 119.3864 119.5075 121.0254 119.9689 119.2268 120.7748 120.857 117.3416 121.698 119.3956 117.2238 123.1695 111.1544 124.656 124.1891 119.0575 117.6128 120.9608 121.3492 119.1916 119.2805 121.5275 118.925 119.9974 121.0776 120.2267 119.5495 120.2236 120.4793 119.4167 120.1035 119.8268 120.1087 120.0643 110.5697 110.4908 110.0107 109.0599 108.3918 108.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 26 26 5 5 6 6 26 26 5 5 5 6 6 6 11 11 11 7 7 11 11 3 3 7 7 2 2 8 8 3 3 9 9 1 1 2 2 11 14 12 12 13 13 17 17 13 13 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 26 26 26 26 26 26 26 26 26 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 12 12 12 12 13 13 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 4 10 4 10 4 10 2 12 2 12 2 12 27 28 29 27 28 29 27 28 29 4 8 4 8 1 12 1 12 5 9 5 9 1 10 1 10 13 14 13 14 15 15 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -144.2735 39.3622 -28.2896 155.346 95.2808 -81.0835 36.5502 -148.5611 154.9738 -30.1375 -87.4434 87.4454 177.6451 -61.5182 57.9544 56.4539 177.2906 -63.2368 -59.5251 61.3116 -179.2157 174.8741 -1.8947 -3.6573 179.574 -22.3792 163.0516 158.9828 -15.5864 12.0839 -165.9548 -171.1978 10.7635 5.6477 -178.1483 -176.3446 -0.1405 -178.295 1.461 -3.6157 176.1403 179.9731 0.2157 -119.9051 63.2476 -176.7483 3.0316 0.086 179.8659 176.9746 -2.967 0.2459 -179.6957 -0.3481 179.785 179.8771 0.0102 -0.3191 179.9445 179.6219 -0.1146 0.276 -179.8534 -179.858 0.0126 0.062 -179.8087 179.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 C C C C C H H H H H N C O O C C C C H C H C H H H C H H H 0.035150 0.116783 -0.105811 -0.000604 -0.104257 0.063180 0.070497 0.046672 0.043520 0.051982 -0.334744 0.399480 -0.328027 -0.310848 0.156191 -0.021612 -0.024812 -0.042097 0.035542 -0.045313 0.038041 -0.019878 0.046080 0.046025 0.042425 -0.008685 0.053592 0.048293 0.053235 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5556 1.6363 0.3598 1.7651 -75.6113 -94.4000 -89.3559 1.5966 1.5218 4.1168 10.8444 -7.9443 -2.9001 1.5966 1.5218 4.1168 29.4095 9.9721 2.1355 -24.2313 -9.8734 -8.2647 14.6692 -4.5853 2.2789 13.3454 -4488.0456 -634.0471 -444.4356 -22.4964 88.3235 -9.7269 6.6966 -6.7510 20.7756 -911.9753 -873.5061 -180.1171 44.0138 5.8039 7.7208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1216374 9.214E-9 1.823E-6 4.5268782,-1.9787642,-2.548114,-3.2379349,5.9819267,1.6151892 C01 [X(C13H13N1O2)] 0.1040562 0.6630989 -0.1781268 -0.000005903 -0.000000420 -0.000001341 -0.000000243 0.000000895 0.000000459 -0.000000097 0.000002222 0.000000800 -0.000002145 0.000002137 -0.000000301 0.000000622 0.000000903 0.000003624 0.000000602 0.000000700 -0.000001918 0.000001042 0.000000272 0.000001691 0.000000583 0.000001125 0.000002030 0.000000212 0.000001501 0.000000707 0.000000957 0.000000171 -0.000001645 0.000001269 -0.000000072 -0.000000530 -0.000000298 0.000001823 0.000001958 0.000006648 0.000000079 0.000004614 -0.000000908 -0.000003426 -0.000000977 -0.000002444 0.000002922 -0.000003386 -0.000002802 -0.000000068 -0.000002405 0.000002914 -0.000004143 0.000001997 0.000000297 -0.000001945 0.000000118 0.000000431 -0.000000487 0.000001819 -0.000001697 0.000001703 -0.000002046 0.000000312 0.000000646 -0.000002194 0.000001067 -0.000000111 0.000000065 -0.000000698 -0.000000703 0.000000561 0.000000598 -0.000000008 -0.000001836 -0.000000357 -0.000001023 -0.000000689 0.000001656 -0.000001996 0.000000660 -0.000000803 -0.000000393 -0.000000536 -0.000000910 -0.000001540 -0.000000332 0.000000094 -0.000000763 -0.000000968 202.1445999999999 AuxInfo=1/0/N:1;2;3;4;5;12;15;16;17;18;20;22;26;11;13;14;6;7;8;9;10;19;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0H0H0H0H0H0N0C0O0O0C0C0C0C0H0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5318,3.2173,1.9275;.241,4.8847,1.4717;-.5528,5.5319,.5959;-1.749,4.8746,.0975;-2.188,3.7471,.6813;-1.5265,2.1185,1.9069;1.1924,5.279,1.826;-.2602,6.5174,.2325;-2.2632,5.2905,-.7728;-3.0669,3.2134,.3111;-.1175,3.6271,1.9568;.7666,2.78,2.5649;2.0189,3.2916,2.5544;.4724,1.7151,3.0534;3.0443,2.567,3.1289;3.7331,3.1517,4.1871;3.4159,1.3244,2.6207;4.8183,2.4784,4.747;3.4142,4.1279,4.5573;4.4977,.6582,3.1932;2.8632,.8886,1.7871;5.2009,1.2309,4.2543;5.3655,2.9337,5.5757;4.7955,-.3172,2.8015;6.0497,.7042,4.6959;-2.2609,3.6751,3.1891;-1.791,3.2434,4.0853;-2.2434,4.7727,3.2673;-3.311,3.3486,3.1564; Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 81 C1[X(C13H13NO2)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPFreq 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;2;3;4;5;12;15;16;17;18;20;22;26;11;13;14;6;7;8;9;10;19;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0H0H0H0H0H0N0C0O0O0C0C0C0C0H0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5318,3.2173,1.9275;.241,4.8847,1.4717;-.5528,5.5319,.5959;-1.749,4.8746,.0975;-2.188,3.7471,.6813;-1.5265,2.1185,1.9069;1.1924,5.279,1.826;-.2602,6.5174,.2325;-2.2632,5.2905,-.7728;-3.0669,3.2134,.3111;-.1175,3.6271,1.9568;.7666,2.78,2.5649;2.0189,3.2916,2.5544;.4724,1.7151,3.0534;3.0443,2.567,3.1289;3.7331,3.1517,4.1871;3.4159,1.3244,2.6207;4.8183,2.4784,4.747;3.4142,4.1279,4.5573;4.4977,.6582,3.1932;2.8632,.8886,1.7871;5.2009,1.2309,4.2543;5.3655,2.9337,5.5757;4.7955,-.3172,2.8015;6.0497,.7042,4.6959;-2.2609,3.6751,3.1891;-1.791,3.2434,4.0853;-2.2434,4.7727,3.2673;-3.311,3.3486,3.1564; Title 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 1 1 1 1 2 2 2 3 3 4 4 5 11 12 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 26 5 6 11 26 3 7 11 4 8 5 9 10 12 13 14 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.5048 1.099 1.4728 1.5273 1.3476 1.089 1.3948 1.453 1.0904 1.3435 1.0931 1.0929 1.3671 1.3529 1.208 1.3808 1.3915 1.393 1.3945 1.0916 1.3935 1.091 1.3948 1.0924 1.3959 1.0925 1.0922 1.1002 1.1005 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 11 3 3 7 2 2 4 3 3 5 1 1 4 1 1 2 11 11 13 12 13 13 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 6 11 26 11 26 26 7 11 11 4 8 8 5 9 9 4 10 10 2 12 12 13 14 14 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 109.791 109.7102 111.739 105.8961 108.5104 111.0159 123.5135 120.5021 115.9694 119.3864 119.5075 121.0254 119.9689 119.2268 120.7748 120.857 117.3416 121.698 119.3956 117.2238 123.1695 111.1544 124.656 124.1891 119.0575 117.6128 120.9608 121.3492 119.1916 119.2805 121.5275 118.925 119.9974 121.0776 120.2267 119.5495 120.2236 120.4793 119.4167 120.1035 119.8268 120.1087 120.0643 110.5697 110.4908 110.0107 109.0599 108.3918 108.2562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 11 26 26 5 5 6 6 26 26 5 5 5 6 6 6 11 11 11 7 7 11 11 3 3 7 7 2 2 8 8 3 3 9 9 1 1 2 2 11 14 12 12 13 13 17 17 13 13 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 26 26 26 26 26 26 26 26 26 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 12 12 12 12 13 13 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 4 10 4 10 4 10 2 12 2 12 2 12 27 28 29 27 28 29 27 28 29 4 8 4 8 1 12 1 12 5 9 5 9 1 10 1 10 13 14 13 14 15 15 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -144.2735 39.3622 -28.2896 155.346 95.2808 -81.0835 36.5502 -148.5611 154.9738 -30.1375 -87.4434 87.4454 177.6451 -61.5182 57.9544 56.4539 177.2906 -63.2368 -59.5251 61.3116 -179.2157 174.8741 -1.8947 -3.6573 179.574 -22.3792 163.0516 158.9828 -15.5864 12.0839 -165.9548 -171.1978 10.7635 5.6477 -178.1483 -176.3446 -0.1405 -178.295 1.461 -3.6157 176.1403 179.9731 0.2157 -119.9051 63.2476 -176.7483 3.0316 0.086 179.8659 176.9746 -2.967 0.2459 -179.6957 -0.3481 179.785 179.8771 0.0102 -0.3191 179.9445 179.6219 -0.1146 0.276 -179.8534 -179.858 0.0126 0.062 -179.8087 179.7966 -0.074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00199 0.00307 0.00328 0.00637 0.00890 0.01182 0.01445 0.01568 0.01778 0.01780 0.01819 0.01918 0.02128 0.02335 0.02538 0.02627 0.02718 0.02823 0.03045 0.03102 0.03124 0.04205 0.04267 0.04612 0.05397 0.05637 0.07796 0.10328 0.10441 0.10782 0.10843 0.11043 0.11321 0.11652 0.11939 0.12032 0.12150 0.12156 0.13995 0.15789 0.17150 0.18011 0.18043 0.18117 0.19180 0.20100 0.21622 0.22177 0.23408 0.25649 0.27658 0.29415 0.31472 0.32013 0.33938 0.34647 0.34736 0.34831 0.35171 0.36404 0.36502 0.36512 0.36535 0.36714 0.36739 0.36828 0.36972 0.37127 0.37841 0.38740 0.40206 0.43268 0.44888 0.49248 0.49558 0.49849 0.53775 0.56196 0.56386 0.59257 0.89564 Angle between quadratic step and forces= 73.88 degrees. 1 2 0.00059894 0.00000018 0.00000010 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 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 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 2.84361 2.07677 2.78310 2.88618 2.54666 2.05791 2.63573 2.74582 2.06058 2.53878 2.06557 2.06521 2.58341 2.55655 2.28281 2.60930 2.62946 2.63239 2.63523 2.06290 2.63334 2.06161 2.63570 2.06435 2.63784 2.06447 2.06394 2.07904 2.07970 2.07888 1.91621 1.91480 1.95021 1.84823 1.89386 1.93759 2.15572 2.10316 2.02405 2.08369 2.08580 2.11229 2.09385 2.08090 2.10792 2.10935 2.04800 2.12403 2.08385 2.04594 2.14971 1.94001 2.17566 2.16751 2.07795 2.05273 2.11116 2.11794 2.08029 2.08184 2.12106 2.07563 2.09435 2.11320 2.09835 2.08653 2.09830 2.10276 2.08422 2.09620 2.09137 2.09629 2.09552 1.92981 1.92843 1.92005 1.90345 1.89179 1.88943 -2.51805 0.68700 -0.49375 2.71130 1.66296 -1.41517 0.63792 -2.59288 2.70480 -0.52600 -1.52617 1.52621 3.10049 -1.07370 1.01150 0.98531 3.09430 -1.10369 -1.03891 1.07009 -3.12790 3.05213 -0.03307 -0.06383 3.13416 -0.39059 2.84579 2.77477 -0.27203 0.21090 -2.89646 -2.98797 0.18786 0.09857 -3.10927 -3.07779 -0.00245 -3.11183 0.02550 -0.06311 3.07423 3.14112 0.00377 -2.09274 1.10388 -3.08484 0.05291 0.00150 3.13925 3.08879 -0.05178 0.00429 -3.13628 -0.00608 3.13784 3.13945 0.00018 -0.00557 3.14062 3.13499 -0.00200 0.00482 -3.13903 -3.13911 0.00022 0.00108 -3.13825 3.13804 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00010 -0.00007 0.00009 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00006 -0.00009 -0.00007 -0.00010 -0.00006 -0.00009 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00008 0.00006 0.00009 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00006 0.00005 -0.00090 -0.00088 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00010 -0.00007 0.00009 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00006 -0.00009 -0.00007 -0.00010 -0.00006 -0.00009 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00008 0.00006 0.00009 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00006 0.00005 -0.00090 -0.00088 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 2.84360 2.07676 2.78312 2.88618 2.54666 2.05792 2.63573 2.74582 2.06058 2.53878 2.06557 2.06521 2.58341 2.55656 2.28282 2.60927 2.62947 2.63240 2.63523 2.06290 2.63334 2.06161 2.63570 2.06435 2.63784 2.06447 2.06394 2.07904 2.07970 2.07888 1.91621 1.91481 1.95021 1.84823 1.89387 1.93759 2.15571 2.10317 2.02404 2.08369 2.08579 2.11230 2.09385 2.08090 2.10792 2.10937 2.04799 2.12402 2.08385 2.04593 2.14971 1.94000 2.17565 2.16753 2.07804 2.05266 2.11125 2.11793 2.08030 2.08184 2.12104 2.07563 2.09436 2.11319 2.09835 2.08652 2.09831 2.10278 2.08420 2.09620 2.09136 2.09630 2.09552 1.92982 1.92842 1.92004 1.90346 1.89180 1.88942 -2.51802 0.68700 -0.49372 2.71129 1.66299 -1.41518 0.63786 -2.59297 2.70473 -0.52609 -1.52624 1.52612 3.10055 -1.07363 1.01154 0.98537 3.09437 -1.10364 -1.03885 1.07016 -3.12785 3.05211 -0.03306 -0.06384 3.13417 -0.39053 2.84587 2.77483 -0.27194 0.21088 -2.89646 -2.98801 0.18784 0.09859 -3.10923 -3.07780 -0.00243 -3.11185 0.02549 -0.06315 3.07420 3.14118 0.00381 -2.09364 1.10299 -3.08484 0.05292 0.00149 3.13925 3.08878 -0.05179 0.00430 -3.13627 -0.00607 3.13784 3.13945 0.00018 -0.00557 3.14063 3.13499 -0.00200 0.00482 -3.13902 -3.13911 0.00023 0.00107 -3.13827 3.13803 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001914 0.000599 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.392887e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 4 4 5 11 12 12 13 15 15 16 16 17 17 18 18 20 20 22 26 26 26 5 6 11 26 3 7 11 4 8 5 9 10 12 13 14 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.5048 1.099 1.4728 1.5273 1.3476 1.089 1.3948 1.453 1.0904 1.3435 1.0931 1.0929 1.3671 1.3529 1.208 1.3808 1.3915 1.393 1.3945 1.0916 1.3935 1.091 1.3948 1.0924 1.3959 1.0925 1.0922 1.1002 1.1005 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 11 3 3 7 2 2 4 3 3 5 1 1 4 1 1 2 11 11 13 12 13 13 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 6 11 26 11 26 26 7 11 11 4 8 8 5 9 9 4 10 10 2 12 12 13 14 14 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 109.791 109.7102 111.739 105.8961 108.5104 111.0159 123.5135 120.5021 115.9694 119.3864 119.5075 121.0254 119.9689 119.2268 120.7748 120.857 117.3416 121.698 119.3956 117.2238 123.1695 111.1544 124.656 124.1891 119.0575 117.6128 120.9608 121.3492 119.1916 119.2805 121.5275 118.925 119.9974 121.0776 120.2267 119.5495 120.2236 120.4793 119.4167 120.1035 119.8268 120.1087 120.0643 110.5697 110.4908 110.0107 109.0599 108.3918 108.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 26 26 5 5 6 6 26 26 5 5 5 6 6 6 11 11 11 7 7 11 11 3 3 7 7 2 2 8 8 3 3 9 9 1 1 2 2 11 14 12 12 13 13 17 17 13 13 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 12 12 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 26 26 26 26 26 26 26 26 26 3 3 3 3 11 11 11 11 4 4 4 4 5 5 5 5 12 12 12 12 13 13 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 4 10 4 10 4 10 2 12 2 12 2 12 27 28 29 27 28 29 27 28 29 4 8 4 8 1 12 1 12 5 9 5 9 1 10 1 10 13 14 13 14 15 15 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -144.2735 39.3622 -28.2896 155.346 95.2808 -81.0835 36.5502 -148.5611 154.9738 -30.1375 -87.4434 87.4454 177.6451 -61.5182 57.9544 56.4539 177.2906 -63.2368 -59.5251 61.3116 -179.2157 174.8741 -1.8947 -3.6573 179.574 -22.3792 163.0516 158.9828 -15.5864 12.0839 -165.9548 -171.1978 10.7635 5.6477 -178.1483 -176.3446 -0.1405 -178.295 1.461 -3.6157 176.1403 179.9731 0.2157 -119.9051 63.2476 -176.7483 3.0316 0.086 179.8659 176.9746 -2.967 0.2459 -179.6957 -0.3481 179.785 179.8771 0.0102 -0.3191 179.9445 179.6219 -0.1146 0.276 -179.8534 -179.858 0.0126 0.062 -179.8087 179.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 305 A 289 A 289 491 305 57 57 1040.6249949241 29 29 29 1.00e+00 60 F 0.000000 2.476062 0.000000 2.844054 1.347634 0.000000 2.478505 2.418494 1.453026 0.000000 1.504773 2.796275 2.422070 1.343462 0.000000 1.098977 3.311344 3.783828 3.304497 2.142884 0.000000 3.417867 1.089001 2.150031 3.435539 3.883770 4.169743 0.000000 3.921813 2.110134 1.090414 2.221158 3.404766 4.874115 2.486505 0.000000 3.482118 3.387321 2.203865 1.093054 2.121885 4.217276 4.323720 2.554968 0.000000 2.229198 3.883657 3.431756 2.131236 1.092863 2.473507 4.970175 4.335930 2.476994 0.000000 1.472755 1.394766 2.381088 2.770437 2.434792 2.064791 2.112232 3.368584 3.849913 3.402696 0.000000 2.424876 2.429139 3.631826 4.099241 3.634910 2.475578 2.640441 4.523507 5.159685 4.467972 1.367080 0.000000 3.606419 2.621220 3.932949 4.768632 4.627536 3.790141 2.272274 4.581594 5.779474 5.559138 2.243669 1.352869 0.000000 2.746140 3.549872 4.653831 4.863669 4.102908 2.339399 3.837461 5.617510 5.908264 4.721438 2.281751 1.208013 2.264120 0.000000 4.775634 3.997016 5.305260 6.122970 5.895762 4.752450 3.533010 5.908859 7.128140 6.760480 3.534765 2.356131 1.380781 2.710287 0.000000 5.729671 4.750874 6.077072 7.053172 6.906835 5.824900 4.068846 6.550800 8.070360 7.827317 4.475194 3.401461 2.371435 3.739113 1.391451 0.000000 5.342593 4.906690 6.128087 6.756295 6.405793 5.056363 4.605913 6.795932 7.713505 7.136445 4.269453 3.023379 2.413715 3.000624 1.392998 2.427629 0.000000 6.987140 6.121235 7.443449 8.395890 8.199309 6.960771 5.433563 7.904813 9.408776 9.077155 5.785124 4.611904 3.647722 4.726308 2.402822 1.394505 2.796445 0.000000 5.675196 4.490266 5.779373 6.863441 6.822982 5.955839 3.704315 6.157512 7.873685 7.801995 4.414340 3.577203 2.580283 4.091107 2.147934 1.091640 3.407372 2.174480 0.000000 6.671267 6.240657 7.483740 8.147614 7.781337 6.330667 5.843465 8.107631 9.104793 8.488711 5.625232 4.337987 3.672521 4.164036 2.400008 2.791075 1.393506 2.414651 3.882472 0.000000 4.975857 4.790023 5.886309 6.325881 5.908368 4.560325 4.697741 6.622420 7.225692 6.538326 4.051328 2.928903 2.660124 2.828887 2.156437 3.411498 1.090960 3.887320 4.297755 2.168308 0.000000 7.395181 6.759632 8.061452 8.880161 8.584455 7.180188 6.192869 8.599129 9.872416 9.372031 6.269409 4.991682 4.154646 4.902523 2.775336 2.418322 2.421495 1.394752 3.417067 1.395885 3.415968 0.000000 7.807864 6.849024 8.159382 9.186682 9.037277 7.850080 6.080799 8.546418 10.200764 9.944836 6.606124 5.498995 4.522853 5.638191 3.392563 2.154200 3.888846 1.092409 2.504160 3.406978 4.979698 2.161624 0.000000 7.300088 7.040673 8.226840 8.780550 8.353606 6.833742 6.726912 8.880983 9.697804 8.971291 6.356787 5.087331 4.560059 4.783557 3.390056 3.883543 2.151928 3.406048 4.974903 1.092471 2.493293 2.161416 4.311558 0.000000 8.453308 7.849314 9.149264 9.967842 9.655840 8.196125 7.263489 9.671061 10.956492 10.422767 7.353919 6.063113 5.246689 5.901292 3.867526 3.408169 3.409973 2.160221 4.322776 2.160766 4.318378 1.092191 2.492535 2.490985 0.000000 1.527302 3.266845 3.617949 3.355418 2.509868 2.146195 4.044238 4.563209 4.278604 3.024133 2.472854 3.218170 4.343643 3.366194 5.420023 6.099052 6.170502 7.346811 5.855277 7.401393 5.998937 7.923846 8.025495 8.116747 8.953375 0.000000 2.173429 3.695059 4.352639 4.308730 3.463886 2.465898 4.260087 5.282605 5.292927 3.984137 2.734612 3.011237 4.106280 2.919525 4.975114 5.525774 5.739265 6.686283 5.300832 6.857594 5.699887 7.277694 7.316606 7.596557 8.264163 1.100182 0.000000 2.172695 3.067437 3.251260 3.209774 2.782536 3.067438 3.760115 4.023325 4.073276 3.442210 2.747582 3.677521 4.568305 4.095168 5.730948 6.260363 6.658566 7.571107 5.838520 7.897906 6.584463 8.302745 8.161266 8.698848 9.347112 1.100532 1.792303 0.000000 2.166278 4.220699 4.350820 3.758341 2.746984 2.501757 5.077037 5.281780 4.506405 2.858926 3.422674 4.159290 5.364110 4.122288 6.403184 7.121806 7.045221 8.329072 6.913591 8.259238 6.785845 8.839787 9.017034 8.903873 9.848093 1.100095 1.784473 1.783232 0.000000 C13H13NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;2;3;4;5;12;15;16;17;18;20;22;26;11;13;14;6;7;8;9;10;19;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0H0H0H0H0H0N0C0O0O0C0C0C0C0H0C0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5856,-.9884,.0317;-1.8476,1.3736,.1167;-3.0868,1.802,-.1948;-4.0547,.858,-.7269;-3.8023,-.4607,-.6792;-2.1891,-1.8606,-.5067;-1.0468,2.0357,.4427;-3.3305,2.86,-.0937;-4.9689,1.236,-1.1919;-4.4965,-1.1937,-1.0977;-1.5159,.0236,.0035;-.2266,-.4299,-.0266;.6529,.598,-.0127;.0913,-1.5949,-.0569;2.0059,.3233,-.0385;2.7752,.7701,1.0314;2.586,-.3189,-1.13;4.1552,.571,1.0068;2.2856,1.2712,1.8686;3.9652,-.5182,-1.1398;1.9624,-.6558,-1.9593;4.7522,-.075,-.0755;4.7652,.9225,1.8421;4.4285,-1.0218,-1.9914;5.8329,-.2321,-.0917;-2.9053,-1.4076,1.4651;-2.0136,-1.8287,1.9528;-3.2604,-.5448,2.0487;-3.6955,-2.173,1.4661; 1.5426401 0.2612558 0.2505234 1 -707.121637359 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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=918893667. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.47D-14 1.11D-09 XBig12= 1.90D+02 7.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 2.42D+01 9.01D-01. 87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 2.43D-01 4.99D-02. 87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 9.29D-04 2.68D-03. 87 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 2.51D-06 1.12D-04. 75 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 3.49D-09 3.88D-06. 20 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 3.71D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.11D-09 XBig12= 4.14D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 533 with 90 vectors. Isotropic polarizability for W= 0.000000 191.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4011.700S 2025-10-10T15:26:43.000 -19.27669 -19.20206 -14.45012 -10.39679 -10.30976 -10.28539 -10.27947 -10.24956 -10.24953 -10.24907 -10.24864 -10.24544 -10.24237 -10.24091 -10.23677 -10.22920 -1.15692 -1.05860 -0.99481 -0.88718 -0.84015 -0.80821 -0.77950 -0.77529 -0.73113 -0.69119 -0.65729 -0.64089 -0.63340 -0.59923 -0.58217 -0.53288 -0.52068 -0.51983 -0.50543 -0.49304 -0.48081 -0.47306 -0.46571 -0.45806 -0.44551 -0.43944 -0.42784 -0.41366 -0.40020 -0.39125 -0.38229 -0.37702 -0.37038 -0.36222 -0.34970 -0.34023 -0.31374 -0.30673 -0.27858 -0.26780 -0.21989 -0.03601 -0.01493 -0.01134 0.04652 0.07174 0.07364 0.08738 0.10212 0.10812 0.11585 0.12068 0.13122 0.14295 0.14825 0.15106 0.15460 0.15965 0.16877 0.17110 0.18185 0.20778 0.22421 0.22817 0.24914 0.25974 0.28514 0.29075 0.30614 0.32035 0.32943 0.33625 0.35462 0.35730 0.37545 0.38668 0.40854 0.41664 0.41860 0.42595 0.44088 0.44927 0.45336 0.46180 0.47097 0.47661 0.48049 0.49033 0.49661 0.50085 0.51343 0.52958 0.53794 0.55203 0.56537 0.57281 0.58468 0.58889 0.60376 0.60755 0.61882 0.63200 0.64217 0.65053 0.65651 0.65739 0.66497 0.67256 0.67829 0.68037 0.68738 0.69304 0.69488 0.70207 0.70501 0.71196 0.72297 0.72987 0.73441 0.74197 0.74652 0.75039 0.75966 0.76756 0.77744 0.79141 0.81628 0.82287 0.83653 0.86767 0.87699 0.91831 0.93400 0.94050 0.96353 0.97741 0.99548 1.02209 1.06604 1.09550 1.10632 1.13024 1.16812 1.19018 1.19682 1.20629 1.21794 1.22617 1.23999 1.24892 1.26294 1.27178 1.28746 1.29710 1.30456 1.32296 1.34522 1.36468 1.40948 1.43419 1.44987 1.46676 1.47616 1.53003 1.54398 1.54939 1.58348 1.63076 1.65302 1.66147 1.67656 1.68502 1.69531 1.69692 1.72006 1.72672 1.73876 1.74768 1.75473 1.75990 1.76746 1.77565 1.77919 1.79209 1.79417 1.79819 1.80241 1.81233 1.81758 1.83491 1.85398 1.86389 1.88665 1.89345 1.91102 1.91271 1.92421 1.95321 1.97123 1.97534 1.98158 1.98993 1.99322 2.01029 2.01288 2.03010 2.04812 2.06790 2.07651 2.10624 2.11242 2.12513 2.14334 2.15163 2.16773 2.18786 2.23266 2.24134 2.27847 2.28911 2.29537 2.30555 2.31481 2.33515 2.35312 2.36319 2.37615 2.39670 2.40733 2.44763 2.46632 2.51002 2.51742 2.55501 2.56737 2.57685 2.59543 2.60394 2.63460 2.64990 2.65945 2.67755 2.71238 2.73812 2.74252 2.74673 2.75424 2.76338 2.83234 2.84579 2.86124 2.86663 2.88695 2.89779 2.93093 2.93461 2.96622 2.98669 2.99843 3.00872 3.07005 3.08963 3.14148 3.15216 3.20421 3.22929 3.29367 3.34207 3.45991 3.53275 3.65951 3.71727 3.77273 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 C C C C C H H H H H N C O O C C C C H C H C H H H C H H H 0.035150 0.116784 -0.105813 -0.000604 -0.104257 0.063180 0.070496 0.046672 0.043520 0.051981 -0.334744 0.399480 -0.328028 -0.310848 0.156191 -0.021613 -0.024811 -0.042097 0.035543 -0.045313 0.038041 -0.019878 0.046080 0.046025 0.042425 -0.008685 0.053592 0.048293 0.053235 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 15 16 17 18 20 22 26 C C C C C N C O O C C C C C C C 0.098330 0.187281 -0.059140 0.042915 -0.052275 -0.334744 0.399480 -0.328028 -0.310848 0.156191 0.013930 0.013231 0.003983 0.000712 0.022547 0.146436 -0.00000 256.218 -13.452 168.579 15.479 22.094 150.531 266.345 -19.781 201.994 17.643 30.026 174.588 -5.7407 0.0006 0.0008 0.0010 0.9887 8.0679 21.9158 31.9492 68.2497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8904 31.9320 68.2480 81.4757 95.7977 147.0309 197.8475 223.6193 260.6102 278.1713 330.8586 398.1435 422.3403 427.4655 441.5648 490.4005 525.7033 583.9863 608.8603 625.8184 651.8468 673.6224 716.0649 727.4855 772.1602 776.1025 787.6731 820.8181 850.9263 871.4135 883.5709 940.3669 946.8622 961.3079 998.5738 1002.3695 1016.0855 1019.5766 1028.4241 1046.6318 1051.1630 1064.0754 1095.3758 1121.7885 1133.4642 1154.3057 1161.8939 1170.6890 1188.7553 1276.9849 1314.4635 1319.9027 1324.8108 1355.6354 1372.5691 1394.7799 1401.0563 1422.0008 1450.3584 1454.8773 1470.9831 1493.3755 1538.0207 1676.5213 1679.3760 1685.4399 1736.2695 1836.6504 3058.5573 3122.0719 3164.9835 3165.2072 3206.6025 3211.9522 3220.2396 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