Gaussian 16 GINC-AKEBONO YUMCAO Title Card Required ES64L-G16RevC.01 15-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 58 58 294 (5D, 7F) def2SVP 84 84 C1[X(C13H14O3)] C1[X(C13H14O3)] RB3LYP def2SVP FOpt #opt=gdiis freq b3lyp def2svp em=gd3bj 204.13729999999995 0 1 AuxInfo=1/0/N:1;2;3;4;5;7;9;13;17;18;19;20;23;14;15;30;6;8;10;11;12;16;21;22;24;25;26;27;28;29/rA:30nC0C0C0C0C0H0C0H0C0H0H0H0C0O0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7295,1.1056,-1.1343;-1.7891,.3048,-.6139;-2.3338,.4627,.6934;-2.3029,-.7331,-1.4351;-3.3342,-.3842,1.1484;-1.9702,1.2822,1.3174;-3.2691,-1.6123,-.9547;-1.9011,-.8252,-2.4449;-3.7906,-1.4308,.3297;-3.7587,-.2484,2.1458;-3.6385,-2.4224,-1.5843;-4.568,-2.1046,.7004;-.0189,2.0156,-.2828;-.5331,3.1007,-.0703;1.218,1.7118,.1554;1.0999,-.0276,-.9615;1.6443,.3609,-.0734;3.1358,.3607,-.3769;1.3447,-.5249,1.1316;3.6445,-1.0776,-.4888;3.6588,.8771,.4453;3.3371,.9179,-1.3055;1.9615,-1.9099,.9237;1.7821,-.0553,2.0275;.2583,-.6122,1.2927;4.7373,-1.0961,-.6071;3.202,-1.5632,-1.3842;1.8397,-2.5308,1.8237;1.4452,-2.4272,.0868;3.3465,-1.8323,.6672; g16 Output=6_reactant.log mem=64GB nprocshared=32 # opt=gdiis freq b3lyp def2svp em=gd3bj 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=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 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 Title Card Required 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 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 16 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 3 4 5 6 7 8 9 10 9 11 12 14 15 17 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.4265 1.4346 1.425 1.4197 1.3875 1.0923 1.3919 1.0907 1.4049 1.0925 1.3981 1.0905 1.0935 1.2194 1.3469 1.4349 1.1117 1.5221 1.5252 1.5296 1.1029 1.1015 1.5303 1.1021 1.1018 1.0994 1.1106 1.4124 1.1002 1.1111 1.4107 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 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 2 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 15 15 15 16 16 18 17 17 17 20 20 21 17 17 17 23 23 24 18 18 18 26 26 27 19 19 19 28 28 29 20 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 30 13 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 16 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 30 27 30 30 28 29 30 29 30 30 23 120.4994 123.8047 117.9192 118.2518 120.5811 118.6836 120.7084 120.8893 117.6442 121.4581 119.8611 120.2419 119.892 119.6066 120.3437 120.0288 120.717 119.5029 119.7783 117.3183 120.3263 122.0923 115.675 108.1146 108.8477 111.2494 108.6894 109.3891 110.4827 109.914 108.4149 110.3112 109.699 110.687 107.7577 109.8256 108.4734 110.8113 109.6393 110.2135 107.8308 110.7502 109.7343 111.8672 107.5705 106.787 110.0063 110.7968 109.6611 111.757 107.5759 106.7647 110.1679 112.6648 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 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 13 13 2 2 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 14 13 13 13 15 15 15 16 16 16 19 19 19 15 15 15 16 16 16 18 18 18 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 18 26 27 19 28 29 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 23 23 23 2 2 13 13 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 30 30 30 3 4 14 15 5 6 5 6 7 8 7 8 9 10 9 10 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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 310 A 294 A 498 310 1069.9979959761 30 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00628 0.00657 0.00820 0.01271 0.01363 0.01743 0.01943 0.01996 0.02060 0.02071 0.02113 0.02143 0.02177 0.02339 0.02672 0.02723 0.03319 0.03400 0.04173 0.04669 0.04900 0.05202 0.05251 0.05753 0.06159 0.06337 0.06875 0.07861 0.07893 0.08614 0.08910 0.09790 0.11003 0.11726 0.11772 0.13111 0.14397 0.15511 0.15931 0.15999 0.16004 0.16043 0.16394 0.18136 0.20407 0.21838 0.21984 0.22496 0.23654 0.24977 0.25075 0.25250 0.27487 0.28124 0.29397 0.29442 0.29473 0.32406 0.32478 0.32572 0.33361 0.33456 0.33521 0.33607 0.33668 0.33773 0.34427 0.34521 0.34554 0.34762 0.36223 0.38498 0.39599 0.40472 0.40651 0.41811 0.41998 0.42434 0.43915 0.45424 0.45774 0.47492 0.56449 0.94617 1 2 0.00021968 0.00000002 0.00000004 0.00000003 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 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 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 2.69689 2.71006 2.69358 2.68359 2.62236 2.06371 2.62979 2.06267 2.65370 2.06421 2.64543 2.06379 2.06555 2.30501 2.54504 2.71075 2.09967 2.87607 2.88262 2.89064 2.08322 2.08132 2.89145 2.08291 2.08263 2.07810 2.09985 2.66917 2.07845 2.10032 2.66616 2.10509 2.16041 2.05876 2.06381 2.10501 2.07233 2.10531 2.11034 2.05296 2.11977 2.09163 2.09908 2.09242 2.08672 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0.00000 0.00002 0.00001 0.00002 0.00003 -0.00015 -0.00015 -0.00015 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 0.00005 0.00006 0.00006 2.69689 2.71001 2.69358 2.68359 2.62236 2.06371 2.62980 2.06268 2.65371 2.06421 2.64543 2.06382 2.06555 2.30503 2.54504 2.71076 2.09966 2.87606 2.88261 2.89064 2.08322 2.08132 2.89145 2.08292 2.08263 2.07810 2.09986 2.66917 2.07844 2.10032 2.66616 2.10514 2.16041 2.05875 2.06382 2.10500 2.07233 2.10531 2.11033 2.05296 2.11978 2.09163 2.09907 2.09242 2.08672 2.10111 2.09510 2.10760 2.08665 2.08891 2.04369 2.10508 2.12918 2.02266 1.88741 1.89848 1.93994 1.89766 1.90918 1.93019 1.91938 1.89237 1.92337 1.91519 1.93180 1.88094 1.91688 1.89416 1.93243 1.91452 1.92382 1.88145 1.93418 1.91449 1.95209 1.87728 1.86403 1.91981 1.93462 1.91264 1.95049 1.87711 1.86513 1.92207 1.96436 0.11365 -3.00616 -1.40865 1.84056 -3.11442 0.06232 0.00534 -3.10111 3.07643 -0.04956 -0.04462 3.11259 0.02870 -3.12493 3.13448 -0.01915 0.04910 -3.11661 -3.10871 0.00877 -0.02474 3.12560 3.12884 -0.00400 -0.01413 3.11871 -3.13169 0.00115 -0.19132 3.06326 0.45239 2.51048 -1.64352 3.03760 0.94354 -1.11128 -1.19400 2.99514 0.94031 0.90249 -1.19156 3.03680 -3.01583 -0.92299 1.13874 1.18440 -3.00594 -0.94422 -0.90518 1.18767 -3.03380 -3.04180 1.17115 -0.96392 -0.96165 -3.03189 1.11622 1.11207 -0.95816 -3.09323 3.04838 -1.16568 0.96987 0.96797 3.03710 -1.11053 -1.10107 0.96805 3.10361 1.04592 -3.11837 -1.08611 -1.04935 3.11464 1.08080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000752 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.807470e-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 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 16 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 3 4 5 6 7 8 9 10 9 11 12 14 15 17 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.4271 1.4341 1.4254 1.4201 1.3877 1.0921 1.3916 1.0915 1.4043 1.0923 1.3999 1.0921 1.093 1.2198 1.3468 1.4345 1.1111 1.522 1.5254 1.5297 1.1024 1.1014 1.5301 1.1022 1.1021 1.0997 1.1112 1.4125 1.0999 1.1114 1.4109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 15 15 15 16 16 18 17 17 17 20 20 21 17 17 17 23 23 24 18 18 18 26 26 27 19 19 19 28 28 29 20 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 30 13 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 16 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 30 27 30 30 28 29 30 29 30 30 23 120.6128 123.7826 117.9582 118.2478 120.608 118.7357 120.6252 120.9137 117.626 121.4541 119.8415 120.2682 119.8867 119.56 120.3853 120.0403 120.7566 119.5562 119.6854 117.0999 120.6071 121.993 115.8892 108.1408 108.7747 111.1501 108.7281 109.3876 110.5924 109.9726 108.4233 110.2008 109.7328 110.6838 107.7702 109.8283 108.5268 110.7193 109.6943 110.2276 107.7989 110.8205 109.6922 111.846 107.56 106.8017 109.9971 110.8459 109.5859 111.7541 107.5501 106.8639 110.1267 112.5493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 2 2 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 14 13 13 13 15 15 15 16 16 16 19 19 19 15 15 15 16 16 16 18 18 18 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 18 26 27 19 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 23 23 2 2 13 13 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 30 30 3 4 14 15 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 17 17 16 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 30 26 27 30 26 27 30 28 29 30 28 29 30 28 29 30 23 23 23 20 20 6.5177 -172.2306 -80.7095 105.4569 -178.444 3.5718 0.3009 -177.6832 176.2679 -2.8407 -2.5511 178.3403 1.646 -179.0434 179.5919 -1.0975 2.8106 -178.5707 -178.1152 0.5035 -1.4161 179.0842 179.2707 -0.229 -0.8102 178.6889 -179.4337 0.0654 -10.9631 175.5107 25.9288 143.8486 -94.1576 174.0393 54.0587 -63.6733 -68.4132 171.6062 53.8741 51.7074 -68.2732 173.9947 -172.793 -52.8818 65.2458 67.8628 -172.226 -54.0985 -51.8619 68.0493 -173.8232 -174.2819 67.1024 -55.2278 -55.0992 -173.7148 63.9549 63.7172 -54.8984 -177.2287 174.6599 -66.7877 55.5708 55.4622 174.0145 -63.6269 -63.0862 55.4661 177.8247 59.9282 -178.6677 -62.2276 -60.1266 178.4524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999995 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2.78644 2.81923 2.82760 2.85087 2.85965 2.88301 2.89810 2.92074 2.94718 2.96843 3.00158 3.01801 3.02400 3.05892 3.06417 3.10012 3.12247 3.14858 3.19251 3.22330 3.27867 3.33430 3.37273 3.51434 3.58509 3.63735 3.65559 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 C C C C C H C H C H H H C O O H C C C C H H C H H H H H H O -0.105389 -0.112646 0.070783 0.067862 0.020227 0.022205 0.022401 -0.000491 0.047019 0.000775 0.001030 0.007152 0.227507 -0.238302 -0.274622 0.016192 0.043835 0.055264 0.040244 0.212879 0.015906 0.016200 0.226937 0.015009 -0.000279 0.015070 -0.017780 0.012426 -0.021421 -0.385992 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1324 -5.0992 -0.0526 5.5273 -84.9150 -108.6608 -90.6197 -12.2729 -5.6327 -1.1050 9.8168 -13.9289 4.1121 -12.2729 -5.6327 -1.1050 21.0870 -42.1066 -13.2999 5.1865 -6.3271 5.4627 0.4705 -6.9510 3.4939 -2.5351 -3540.7988 -1377.6920 -498.8451 -188.0869 -98.6204 -51.1582 14.2464 -2.8792 -22.4258 -821.7056 -647.1049 -286.9969 -21.8219 2.4341 -7.3642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -728.8971289 9.698E-9 5.497E-6 8.2008186,-10.4161573,2.2153387,7.9571427,-4.9373225,2.8944104 C01 [X(C13H14O3)] -0.9030695 -1.9658687 0.2208953 -0.000007053 0.000013638 0.000010595 0.000004771 -0.000007856 0.000001086 -0.000004029 0.000005149 0.000007392 0.000001474 0.000012859 -0.000006058 0.000002191 0.000003678 -0.000003291 0.000000836 -0.000000487 -0.000001967 0.000001508 0.000004508 0.000010528 0.000000305 -0.000000536 -0.000003781 -0.000004457 -0.000005146 0.000004164 0.000000182 0.000001173 -0.000001537 -0.000003285 -0.000007412 -0.000007710 0.000001434 0.000003498 -0.000000722 0.000015886 -0.000027149 -0.000011638 -0.000009422 0.000009747 -0.000001264 -0.000002085 0.000005987 0.000002886 0.000001444 0.000000539 0.000001820 0.000003942 -0.000004600 -0.000000645 -0.000004446 0.000003405 0.000001098 0.000000465 0.000002691 -0.000004419 -0.000000892 0.000002049 0.000004002 0.000001588 -0.000002306 -0.000001799 -0.000000045 -0.000001784 0.000001265 0.000002088 -0.000001462 0.000004742 0.000000340 -0.000000781 0.000001721 0.000000660 -0.000001933 0.000000782 0.000001963 -0.000000763 0.000000245 -0.000002208 -0.000002755 -0.000003267 -0.000001525 0.000001325 -0.000001000 -0.000001412 -0.000001021 -0.000001443 -0.000000221 -0.000004257 -0.000001787 204.13729999999995 AuxInfo=1/0/N:1;2;3;4;5;7;9;13;17;18;19;20;23;14;15;30;6;8;10;11;12;16;21;22;24;25;26;27;28;29/rA:30nC0C0C0C0C0H0C0H0C0H0H0H0C0O0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7321,1.0661,-1.1314;-1.8065,.2814,-.6151;-2.3397,.434,.698;-2.3571,-.7258,-1.4512;-3.3654,-.3874,1.144;-1.9487,1.2309,1.3341;-3.3535,-1.5773,-.9836;-1.9603,-.8155,-2.464;-3.8616,-1.4017,.309;-3.7805,-.2554,2.1457;-3.7544,-2.364,-1.6264;-4.6593,-2.0556,.6706;-.0246,1.9825,-.2851;-.5445,3.0673,-.0835;1.2151,1.6927,.1543;1.1122,-.0578,-.9457;1.6596,.347,-.0676;3.1475,.3691,-.3871;1.3851,-.5311,1.1491;3.6826,-1.0607,-.483;3.6693,.9083,.4206;3.3268,.9154,-1.3264;2.0277,-1.9057,.9528;1.8167,-.0427,2.038;.301,-.6376,1.3164;4.7746,-1.0616,-.6125;3.2398,-1.5677,-1.3672;1.9217,-2.5203,1.8587;1.517,-2.4407,.1231;3.4095,-1.8037,.6868; Gaussian 16 GINC-AKEBONO YUMCAO Title Card Required ES64L-G16RevC.01 84 C1[X(C13H14O3)] RB3LYP def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP 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 0 204.13729999999995 AuxInfo=1/0/N:1;2;3;4;5;7;9;13;17;18;19;20;23;14;15;30;6;8;10;11;12;16;21;22;24;25;26;27;28;29/rA:30nC0C0C0C0C0H0C0H0C0H0H0H0C0O0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7321,1.0661,-1.1314;-1.8065,.2814,-.6151;-2.3397,.434,.698;-2.3571,-.7258,-1.4512;-3.3654,-.3874,1.144;-1.9487,1.2309,1.3341;-3.3535,-1.5773,-.9836;-1.9603,-.8155,-2.464;-3.8616,-1.4017,.309;-3.7805,-.2554,2.1457;-3.7544,-2.364,-1.6264;-4.6593,-2.0556,.6706;-.0246,1.9825,-.2851;-.5445,3.0673,-.0835;1.2151,1.6927,.1543;1.1122,-.0578,-.9457;1.6596,.347,-.0676;3.1475,.3691,-.3871;1.3851,-.5311,1.1491;3.6826,-1.0607,-.483;3.6693,.9083,.4206;3.3268,.9154,-1.3264;2.0277,-1.9057,.9528;1.8167,-.0427,2.038;.301,-.6376,1.3164;4.7746,-1.0616,-.6125;3.2398,-1.5677,-1.3672;1.9217,-2.5203,1.8587;1.517,-2.4407,.1231;3.4095,-1.8037,.6868; Title Card Required 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 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 16 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 3 4 5 6 7 8 9 10 9 11 12 14 15 17 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.4271 1.4341 1.4254 1.4201 1.3877 1.0921 1.3916 1.0915 1.4043 1.0923 1.3999 1.0921 1.093 1.2198 1.3468 1.4345 1.1111 1.522 1.5254 1.5297 1.1024 1.1014 1.5301 1.1022 1.1021 1.0997 1.1112 1.4125 1.0999 1.1114 1.4109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 15 15 15 16 16 18 17 17 17 20 20 21 17 17 17 23 23 24 18 18 18 26 26 27 19 19 19 28 28 29 20 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 30 13 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 16 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 30 27 30 30 28 29 30 29 30 30 23 120.6128 123.7826 117.9582 118.2478 120.608 118.7357 120.6252 120.9137 117.626 121.4541 119.8415 120.2682 119.8867 119.56 120.3853 120.0403 120.7566 119.5562 119.6854 117.0999 120.6071 121.993 115.8892 108.1408 108.7747 111.1501 108.7281 109.3876 110.5924 109.9726 108.4233 110.2008 109.7328 110.6838 107.7702 109.8283 108.5268 110.7193 109.6943 110.2276 107.7989 110.8205 109.6922 111.846 107.56 106.8017 109.9971 110.8459 109.5859 111.7541 107.5501 106.8639 110.1267 112.5493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 2 2 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 14 13 13 13 15 15 15 16 16 16 19 19 19 15 15 15 16 16 16 18 18 18 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 18 26 27 19 28 29 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 23 23 23 2 2 13 13 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 30 30 30 3 4 14 15 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 17 17 16 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 30 26 27 30 26 27 30 28 29 30 28 29 30 28 29 30 23 23 23 20 20 20 6.5177 -172.2306 -80.7095 105.4569 -178.444 3.5718 0.3009 -177.6832 176.2679 -2.8407 -2.5511 178.3403 1.646 -179.0434 179.5919 -1.0975 2.8106 -178.5707 -178.1152 0.5035 -1.4161 179.0842 179.2707 -0.229 -0.8102 178.6889 -179.4337 0.0654 -10.9631 175.5107 25.9288 143.8486 -94.1576 174.0393 54.0587 -63.6733 -68.4132 171.6062 53.8741 51.7074 -68.2732 173.9947 -172.793 -52.8818 65.2458 67.8628 -172.226 -54.0985 -51.8619 68.0493 -173.8232 -174.2819 67.1024 -55.2278 -55.0992 -173.7148 63.9549 63.7172 -54.8984 -177.2287 174.6599 -66.7877 55.5708 55.4622 174.0145 -63.6269 -63.0862 55.4661 177.8247 59.9282 -178.6677 -62.2276 -60.1266 178.4524 61.9219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00487 0.00501 0.00640 0.00813 0.00977 0.01319 0.01779 0.01810 0.02027 0.02130 0.02362 0.02415 0.02614 0.02671 0.02871 0.02969 0.03019 0.03740 0.03831 0.03898 0.04143 0.04579 0.04971 0.05701 0.05888 0.06129 0.06173 0.06561 0.06768 0.07981 0.08590 0.09468 0.10144 0.10222 0.10529 0.10638 0.10754 0.11059 0.11391 0.11803 0.12200 0.12335 0.12987 0.13109 0.18263 0.19003 0.19307 0.19687 0.20907 0.21660 0.22253 0.22749 0.24967 0.25209 0.26697 0.27214 0.28193 0.29333 0.29783 0.30248 0.30711 0.33276 0.33295 0.33407 0.33428 0.33749 0.33812 0.33890 0.34481 0.35870 0.35900 0.35998 0.36083 0.36218 0.36353 0.36549 0.38555 0.41942 0.44289 0.45321 0.46756 0.48102 0.51788 0.83299 Angle between quadratic step and forces= 45.91 degrees. 1 2 0.00016615 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.69689 2.71006 2.69358 2.68359 2.62236 2.06371 2.62979 2.06267 2.65370 2.06421 2.64543 2.06379 2.06555 2.30501 2.54504 2.71075 2.09967 2.87607 2.88262 2.89064 2.08322 2.08132 2.89145 2.08291 2.08263 2.07810 2.09985 2.66917 2.07845 2.10032 2.66616 2.10509 2.16041 2.05876 2.06381 2.10501 2.07233 2.10531 2.11034 2.05296 2.11977 2.09163 2.09908 2.09242 2.08672 2.10112 2.09510 2.10760 2.08665 2.08890 2.04378 2.10499 2.12918 2.02265 1.88741 1.89848 1.93994 1.89766 1.90917 1.93020 1.91938 1.89234 1.92337 1.91520 1.93180 1.88095 1.91687 1.89415 1.93242 1.91453 1.92383 1.88145 1.93418 1.91449 1.95208 1.87728 1.86404 1.91981 1.93463 1.91264 1.95048 1.87710 1.86513 1.92207 1.96436 0.11376 -3.00599 -1.40865 1.84057 -3.11444 0.06234 0.00525 -3.10116 3.07646 -0.04958 -0.04452 3.11263 0.02873 -3.12490 3.13447 -0.01916 0.04905 -3.11665 -3.10870 0.00879 -0.02472 3.12561 3.12886 -0.00400 -0.01414 3.11871 -3.13171 0.00114 -0.19134 3.06324 0.45254 2.51063 -1.64336 3.03756 0.94350 -1.11131 -1.19404 2.99509 0.94028 0.90246 -1.19159 3.03678 -3.01581 -0.92296 1.13875 1.18443 -3.00591 -0.94420 -0.90516 1.18768 -3.03379 -3.04179 1.17116 -0.96391 -0.96166 -3.03190 1.11622 1.11208 -0.95816 -3.09322 3.04839 -1.16567 0.96989 0.96800 3.03713 -1.11050 -1.10106 0.96807 3.10363 1.04594 -3.11834 -1.08608 -1.04941 3.11458 1.08074 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 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 0.00001 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 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00003 -0.00001 0.00004 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00009 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00018 0.00017 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00007 0.00006 -0.00008 -0.00001 -0.00013 -0.00006 0.00002 0.00001 0.00004 0.00002 0.00009 0.00007 0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00005 -0.00006 -0.00005 -0.00006 0.00004 0.00004 0.00001 0.00004 0.00004 0.00002 0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00006 0.00007 0.00006 -0.00001 -0.00009 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00004 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00009 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00018 0.00017 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00007 0.00006 -0.00008 -0.00001 -0.00013 -0.00006 0.00002 0.00001 0.00004 0.00002 0.00009 0.00007 0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00005 -0.00006 -0.00005 -0.00006 0.00004 0.00004 0.00001 0.00004 0.00004 0.00002 0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00006 0.00007 0.00006 2.69688 2.70997 2.69358 2.68358 2.62235 2.06370 2.62981 2.06268 2.65371 2.06421 2.64543 2.06383 2.06555 2.30506 2.54500 2.71077 2.09965 2.87605 2.88260 2.89065 2.08322 2.08132 2.89145 2.08292 2.08263 2.07810 2.09986 2.66917 2.07844 2.10032 2.66616 2.10518 2.16042 2.05874 2.06383 2.10499 2.07232 2.10533 2.11033 2.05298 2.11977 2.09164 2.09907 2.09241 2.08672 2.10110 2.09511 2.10759 2.08665 2.08892 2.04360 2.10516 2.12919 2.02266 1.88741 1.89848 1.93994 1.89766 1.90917 1.93020 1.91937 1.89238 1.92337 1.91519 1.93178 1.88095 1.91687 1.89416 1.93243 1.91452 1.92381 1.88144 1.93418 1.91449 1.95209 1.87728 1.86404 1.91981 1.93461 1.91263 1.95049 1.87711 1.86514 1.92207 1.96436 0.11378 -3.00602 -1.40869 1.84053 -3.11442 0.06234 0.00532 -3.10110 3.07638 -0.04959 -0.04465 3.11256 0.02875 -3.12489 3.13451 -0.01913 0.04914 -3.11657 -3.10867 0.00879 -0.02478 3.12558 3.12882 -0.00401 -0.01413 3.11868 -3.13169 0.00113 -0.19130 3.06329 0.45249 2.51058 -1.64342 3.03759 0.94354 -1.11130 -1.19400 2.99513 0.94030 0.90250 -1.19156 3.03679 -3.01583 -0.92297 1.13875 1.18441 -3.00592 -0.94420 -0.90518 1.18767 -3.03379 -3.04181 1.17114 -0.96392 -0.96165 -3.03188 1.11624 1.11207 -0.95816 -3.09323 3.04837 -1.16570 0.96987 0.96796 3.03708 -1.11055 -1.10108 0.96804 3.10360 1.04591 -3.11838 -1.08611 -1.04935 3.11465 1.08080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000588 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.148489e-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 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 16 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 3 4 5 6 7 8 9 10 9 11 12 14 15 17 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.4271 1.4341 1.4254 1.4201 1.3877 1.0921 1.3916 1.0915 1.4043 1.0923 1.3999 1.0921 1.093 1.2198 1.3468 1.4345 1.1111 1.522 1.5254 1.5297 1.1024 1.1014 1.5301 1.1022 1.1021 1.0997 1.1112 1.4125 1.0999 1.1114 1.4109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 15 15 15 16 16 18 17 17 17 20 20 21 17 17 17 23 23 24 18 18 18 26 26 27 19 19 19 28 28 29 20 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 30 13 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 16 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 30 27 30 30 28 29 30 29 30 30 23 120.6128 123.7826 117.9582 118.2478 120.608 118.7357 120.6252 120.9137 117.626 121.4541 119.8415 120.2682 119.8867 119.56 120.3853 120.0403 120.7566 119.5562 119.6854 117.0999 120.6071 121.993 115.8892 108.1408 108.7747 111.1501 108.7281 109.3876 110.5924 109.9726 108.4233 110.2008 109.7328 110.6838 107.7702 109.8283 108.5268 110.7193 109.6943 110.2276 107.7989 110.8205 109.6922 111.846 107.56 106.8017 109.9971 110.8459 109.5859 111.7541 107.5501 106.8639 110.1267 112.5493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 2 2 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 1 14 13 13 13 15 15 15 16 16 16 19 19 19 15 15 15 16 16 16 18 18 18 17 17 17 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 18 26 27 19 28 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 13 13 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 23 23 2 2 13 13 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 30 30 3 4 14 15 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 12 7 12 5 12 5 12 17 17 16 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 30 26 27 30 26 27 30 28 29 30 28 29 30 28 29 30 23 23 23 20 20 6.5177 -172.2306 -80.7095 105.4569 -178.444 3.5718 0.3009 -177.6832 176.2679 -2.8407 -2.5511 178.3403 1.646 -179.0434 179.5919 -1.0975 2.8106 -178.5707 -178.1152 0.5035 -1.4161 179.0842 179.2707 -0.229 -0.8102 178.6889 -179.4337 0.0654 -10.9631 175.5107 25.9288 143.8486 -94.1576 174.0393 54.0587 -63.6733 -68.4132 171.6062 53.8741 51.7074 -68.2732 173.9947 -172.793 -52.8818 65.2458 67.8628 -172.226 -54.0985 -51.8619 68.0493 -173.8232 -174.2819 67.1024 -55.2278 -55.0992 -173.7148 63.9549 63.7172 -54.8984 -177.2287 174.6599 -66.7877 55.5708 55.4622 174.0145 -63.6269 -63.0862 55.4661 177.8247 59.9282 -178.6677 -62.2276 -60.1266 178.4524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 310 A 294 A 294 498 310 58 58 1067.1691138070 30 30 30 1.00e+00 60 F 0.000000 1.427134 0.000000 2.516074 1.425379 0.000000 2.440020 1.420096 2.442213 0.000000 3.771510 2.443693 1.387694 2.804629 0.000000 2.754266 2.172800 1.092067 3.428318 2.159239 0.000000 3.725759 2.446193 2.810855 1.391623 2.437697 3.902743 0.000000 2.612428 2.155368 3.421081 1.091520 3.895559 4.314397 2.171010 0.000000 4.237707 2.812448 2.416001 2.412157 1.404280 3.411814 1.399901 3.412963 0.000000 4.666735 3.436062 2.155686 3.896771 1.092333 2.494672 3.423744 4.987647 2.166537 0.000000 4.598330 3.437296 3.902905 2.160278 3.425302 4.994821 1.092112 2.513635 2.164056 4.321463 0.000000 5.330571 3.905490 3.402852 3.401533 2.163573 4.311489 2.161029 4.318388 1.093044 2.487755 2.487941 0.000000 1.434101 2.485519 2.953615 3.759670 4.338142 2.624608 4.923594 4.040252 5.150499 5.002332 5.882364 6.220909 0.000000 2.266758 3.104250 3.281413 4.420812 4.625921 2.711746 5.502095 4.769453 5.579286 5.145992 6.494802 6.613936 1.219761 0.000000 2.416029 3.422556 3.810046 4.602950 5.127115 3.408015 5.732366 4.819732 5.947403 5.719833 6.657579 6.987468 1.346775 2.245513 0.000000 2.167724 2.956959 3.854792 3.569027 4.952238 4.028320 4.717363 3.509960 5.302760 5.790889 5.428284 6.317776 2.427219 3.640644 2.069955 0.000000 2.714593 3.509764 4.072898 4.381701 5.220974 3.970648 5.447384 4.494230 5.803777 5.903951 6.252309 6.800487 2.357661 3.501210 1.434467 1.111095 0.000000 4.011404 4.960099 5.593861 5.712448 6.733111 5.447607 6.812360 5.639763 7.262778 7.402843 7.526135 8.242837 3.560308 4.582990 2.404026 2.153317 1.521951 0.000000 3.497699 3.736153 3.874108 4.561044 4.752654 3.775256 5.300691 4.932246 5.384350 5.268009 6.121868 6.252002 3.218965 4.265070 2.442052 2.164874 1.525415 2.505260 0.000000 4.942972 5.652366 6.316393 6.125931 7.264611 6.345432 7.072784 5.985505 7.593294 7.953347 7.636415 8.479824 4.800348 5.921878 3.751803 2.797620 2.499319 1.529661 2.867568 0.000000 4.669662 5.608062 6.034060 6.518520 7.189523 5.700882 7.580903 6.556273 7.877985 7.734934 8.367170 8.843791 3.911076 4.761468 2.590227 3.055919 2.142915 1.102393 2.796461 2.166525 0.000000 4.066368 5.221034 6.036499 5.917412 7.251617 5.916808 7.138496 5.678332 7.727644 7.996243 7.809493 8.751732 3.668097 4.600290 2.693709 2.448746 2.164960 1.101388 3.462789 2.177857 1.780296 0.000000 4.559796 4.684360 4.961193 5.137867 5.606035 5.078915 5.728459 5.363506 5.945812 6.154797 6.347865 6.694649 4.567489 5.693940 3.774429 2.803063 2.500294 2.867702 1.530087 2.348192 3.300995 3.852403 0.000000 4.215574 4.502443 4.393037 5.482851 5.269981 4.036815 6.181943 5.927166 6.089291 5.602270 7.060699 6.918112 3.590054 4.443948 2.630981 3.065785 2.147160 2.796695 1.102230 3.297459 2.636760 3.810223 2.166284 0.000000 3.156177 3.002802 2.916156 3.838284 3.678964 2.924500 4.419075 4.408677 4.350356 4.182354 5.299651 5.199230 3.087954 4.049823 2.759792 2.472118 2.175088 3.466700 1.102080 3.853832 3.812858 4.307200 2.172973 1.781048 0.000000 5.926202 6.716784 7.386979 7.188689 8.354611 7.365266 8.152941 6.989092 8.691887 9.024788 8.687281 9.572510 5.692600 6.754299 4.565534 3.812041 3.461795 2.178294 3.856635 1.099681 2.483828 2.552317 3.272300 4.100258 4.890149 0.000000 4.771567 5.426791 6.277105 5.660447 7.164300 6.484505 6.604468 5.367432 7.298398 7.959019 7.044170 8.172261 4.942718 6.119768 4.128451 2.642695 2.802075 2.172585 3.293339 1.111191 3.083988 2.484931 2.639210 3.993186 4.086907 1.783643 0.000000 5.370787 5.279103 5.313616 5.699419 5.745732 5.415391 6.065944 6.054909 6.090924 6.142191 6.662466 6.703489 5.353375 6.409034 4.599314 3.818902 3.464258 3.859371 2.179130 3.273348 4.108256 4.891181 1.099867 2.486261 2.542687 4.046467 3.612630 0.000000 4.350821 4.358997 4.844427 4.519733 5.394078 5.192104 5.068785 4.628845 5.481217 6.076958 5.554729 6.212478 4.701841 5.884760 4.144495 2.642823 2.797858 3.288405 2.171777 2.638425 3.992042 4.079199 1.111440 3.083263 2.480620 3.613161 2.439474 1.783882 0.000000 5.356740 5.766300 6.169381 6.243942 6.936491 6.191803 6.969978 6.303900 7.292044 7.498122 7.548985 8.072782 5.203168 6.320984 4.162224 3.315272 2.873506 2.437803 2.435549 1.412463 2.737419 3.384320 1.410872 2.732004 3.379242 2.025419 2.074430 2.024994 2.074853 0.000000 C13H14O3 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 0 204.13729999999995 AuxInfo=1/0/N:1;2;3;4;5;7;9;13;17;18;19;20;23;14;15;30;6;8;10;11;12;16;21;22;24;25;26;27;28;29/rA:30nC0C0C0C0C0H0C0H0C0H0H0H0C0O0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8344,1.218,.9636;1.8631,.3436,.5012;2.3409,.3222,-.8415;2.4231,-.5745,1.4286;3.3231,-.5788,-1.2277;1.9434,1.0502,-1.5519;3.3743,-1.507,1.0258;2.0697,-.5307,2.4604;3.8286,-1.5023,-.2983;3.6963,-.58,-2.2543;3.7822,-2.2244,1.7412;4.5914,-2.2198,-.6115;.1147,2.0499,.0434;.6541,3.0859,-.308;-1.1508,1.75,-.3066;-1.0461,.1399,.9901;-1.6211,.4551,.0931;-3.0921,.5627,.4686;-1.425,-.5694,-1.0199;-3.6606,-.8278,.7573;-3.6347,1.0188,-.3756;-3.2143,1.222,1.3423;-2.0951,-1.8897,-.6339;-1.8827,-.1764,-1.9423;-.3528,-.7298,-1.2177;-4.7454,-.7782,.9308;-3.1926,-1.2402,1.6768;-2.0463,-2.6105,-1.4632;-1.5624,-2.3387,.2322;-3.4604,-1.7126,-.3253; 0.8241261 0.3363328 0.2758114 1 -728.897128884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=976786177. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 2.07D+02 7.11D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.38D+01 1.24D+00. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.70D-01 1.63D-01. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.97D-03 6.01D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 7.87D-06 2.75D-04. 71 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 8.35D-09 6.71D-06. 13 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.17D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 5.97D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 537 with 93 vectors. Isotropic polarizability for W= 0.000000 152.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2519.100S 2026-04-16T00:00:34.000 -19.17177 -19.13913 -19.11496 -10.30285 -10.25575 -10.24299 -10.24131 -10.23459 -10.22729 -10.22666 -10.22549 -10.22274 -10.22228 -10.21820 -10.19635 -10.19420 -1.08798 -1.03645 -1.00465 -0.88267 -0.80681 -0.79653 -0.77199 -0.77018 -0.70608 -0.66390 -0.64892 -0.63233 -0.61803 -0.57910 -0.56804 -0.54617 -0.50459 -0.49720 -0.48964 -0.48357 -0.46965 -0.46455 -0.45761 -0.45336 -0.44845 -0.42218 -0.41997 -0.40611 -0.40007 -0.39550 -0.38189 -0.37346 -0.36847 -0.35513 -0.34400 -0.31606 -0.31174 -0.29527 -0.28941 -0.27631 -0.26591 -0.21905 -0.12371 -0.03945 -0.00363 0.02830 0.04842 0.04984 0.07105 0.08026 0.08351 0.09564 0.10449 0.12202 0.12256 0.12481 0.12765 0.13030 0.13379 0.14154 0.14871 0.15711 0.16486 0.20835 0.22730 0.22982 0.23737 0.23959 0.24706 0.25358 0.26181 0.27413 0.29305 0.33210 0.34249 0.35764 0.37199 0.38817 0.39799 0.40608 0.42746 0.43145 0.43656 0.44412 0.44679 0.45481 0.46347 0.46674 0.47258 0.48265 0.48332 0.49621 0.51155 0.52014 0.53050 0.55099 0.56037 0.56628 0.57487 0.59410 0.59677 0.60580 0.61300 0.61725 0.62075 0.62894 0.63052 0.63922 0.64441 0.65053 0.65194 0.65785 0.66469 0.66852 0.67515 0.67806 0.68556 0.69235 0.70015 0.70208 0.71088 0.71279 0.72101 0.72895 0.74832 0.75470 0.75677 0.76966 0.79063 0.82037 0.84314 0.85851 0.88242 0.90314 0.93454 0.94028 0.96327 1.03973 1.04663 1.06165 1.07622 1.08324 1.11630 1.13142 1.14015 1.16647 1.17763 1.20385 1.21122 1.21757 1.23398 1.24216 1.25777 1.26557 1.26864 1.28094 1.30278 1.31293 1.33535 1.34831 1.40603 1.43123 1.48036 1.50146 1.51512 1.51702 1.57171 1.57563 1.60553 1.61732 1.63319 1.64584 1.65713 1.67255 1.69283 1.70067 1.70662 1.71018 1.71389 1.71893 1.72443 1.73474 1.73949 1.74865 1.75515 1.76410 1.77003 1.77536 1.78785 1.79235 1.80864 1.82533 1.83092 1.84072 1.85895 1.86353 1.87838 1.88484 1.89486 1.90731 1.91407 1.92426 1.95014 1.95118 1.95361 1.96035 1.98046 2.00052 2.01753 2.02698 2.03712 2.06357 2.06505 2.09293 2.10605 2.11216 2.11638 2.13021 2.14149 2.17971 2.20611 2.22282 2.23557 2.25835 2.27108 2.27501 2.28107 2.32239 2.33507 2.36625 2.37027 2.40282 2.42190 2.44376 2.47668 2.49247 2.51987 2.53513 2.54136 2.55625 2.59201 2.60583 2.60819 2.63198 2.64725 2.67795 2.69048 2.69845 2.70475 2.73071 2.74654 2.78644 2.81923 2.82760 2.85087 2.85965 2.88301 2.89810 2.92074 2.94718 2.96843 3.00158 3.01801 3.02400 3.05892 3.06417 3.10012 3.12247 3.14858 3.19251 3.22330 3.27867 3.33430 3.37273 3.51434 3.58509 3.63735 3.65559 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 C C C C C H C H C H H H C O O H C C C C H H C H H H H H H O -0.105389 -0.112645 0.070783 0.067863 0.020227 0.022205 0.022400 -0.000491 0.047018 0.000775 0.001031 0.007153 0.227507 -0.238302 -0.274622 0.016192 0.043835 0.055264 0.040244 0.212878 0.015906 0.016200 0.226937 0.015009 -0.000279 0.015070 -0.017780 0.012426 -0.021421 -0.385992 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 13 14 15 17 18 19 20 23 30 C C C C C C C C O O C C C C C O -0.105389 -0.112645 0.092988 0.067372 0.021002 0.023431 0.054170 0.227507 -0.238302 -0.274622 0.060027 0.087370 0.054974 0.210168 0.217942 -0.385992 -0.00000 180.659 -36.933 146.280 -9.373 -6.424 130.018 244.946 -69.799 258.787 -17.104 -22.493 228.512 0.0005 0.0007 0.0008 1.1255 2.1086 5.6344 29.7925 41.4181 46.8808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7766 41.4159 46.8796 84.6463 94.1918 135.0601 162.9453 238.1089 254.4225 302.4922 339.6832 368.6081 379.2245 413.4428 444.0750 491.6972 493.8522 508.1711 533.1062 575.3709 622.6873 658.0854 698.9506 753.3025 795.5521 830.0021 830.2222 849.2197 865.4250 898.8008 928.5667 957.7777 981.6136 1004.2144 1013.2790 1016.6111 1019.7949 1040.2320 1042.4186 1046.6046 1097.2416 1099.7702 1128.9567 1150.4331 1173.5969 1179.6091 1185.0002 1201.8301 1253.6755 1265.0145 1283.0104 1308.8024 1316.5990 1326.4104 1347.0480 1373.5824 1375.1142 1389.0382 1399.2848 1419.6953 1438.0019 1448.6201 1469.2979 1471.4799 1473.1275 1485.7843 1519.7776 1608.9613 1643.0248 1736.7213 2931.8818 2950.8374 2958.4184 3046.8431 3051.3235 3100.7611 3104.7678 3106.3034 3108.7585 3180.9426 3191.9119 3199.0552 3206.4713 3213.0961 5.2664 3.5802 3.2604 6.2789 5.1176 7.2890 4.4748 1.7999 5.0714 6.8148 5.1648 2.5588 4.7014 2.9473 3.2121 2.8916 3.3268 4.5288 4.6862 3.3948 5.8722 3.7439 1.7120 5.0852 2.0351 3.8783 1.7375 2.9606 1.2502 2.4068 1.8937 4.8885 1.4042 1.3831 5.3557 2.0472 1.4369 2.7566 1.5708 1.7826 3.5918 1.6849 2.9346 2.3833 1.1000 1.4748 1.1498 2.5518 3.0698 1.3366 1.5449 1.3660 1.5487 1.3136 1.1878 1.3850 4.6658 1.4711 1.6241 1.3289 3.2285 1.0996 1.1282 2.4613 1.0867 1.1132 2.9334 5.0732 5.7734 12.9380 1.0838 1.0731 1.0731 1.0605 1.0616 1.1022 1.0973 1.0991 1.1018 1.0870 1.0901 1.0939 1.0974 1.0975 0.0028 0.0036 0.0042 0.0265 0.0268 0.0783 0.0700 0.0601 0.1934 0.3674 0.3511 0.2048 0.3984 0.2968 0.3732 0.4119 0.4780 0.6891 0.7847 0.6622 1.3415 0.9553 0.4928 1.7002 0.7589 1.5742 0.7056 1.2580 0.5517 1.1456 0.9620 2.6421 0.7972 0.8218 3.2399 1.2466 0.8805 1.7575 1.0057 1.1505 2.5478 1.2007 2.2037 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