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:-.0111,.7822,-.7187;-1.2788,.0263,-.4142;-2.1706,.4702,.5755;-1.5976,-1.1384,-1.1297;-3.3429,-.2381,.8498;-1.9631,1.3932,1.1188;-2.7688,-1.8483,-.8557;-.9219,-1.4892,-1.9147;-3.6454,-1.4003,.1371;-4.0266,.1277,1.6193;-3.0008,-2.7515,-1.4251;-4.5659,-1.9513,.3465;.0992,2.2,-.143;-.5596,3.191,-.1275;1.2841,1.9821,.4871;.1819,.786,-1.802;1.3233,.5602,.0883;2.6007,.3076,-.7049;1.2613,-.3294,1.3213;2.8891,-1.1842,-.8823;3.4233,.7619,-.1303;2.5597,.8198,-1.6794;1.6217,-1.7773,.9829;1.9939,.0614,2.0451;.2678,-.2762,1.7902;3.8813,-1.3341,-1.3315;2.1398,-1.6373,-1.5664;1.6782,-2.3826,1.899;.84,-2.2211,.3328;2.8849,-1.8591,.3548; g16 Output=6_product.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 R32 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 16 17 3 4 5 6 7 8 9 10 9 11 12 14 15 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.5071 1.5342 1.1004 1.5752 1.4042 1.4035 1.3968 1.091 1.3967 1.0936 1.3965 1.0924 1.3982 1.0926 1.093 1.1901 1.3596 1.4772 1.5247 1.5217 1.5297 1.1014 1.1018 1.53 1.1015 1.0998 1.0993 1.1113 1.4092 1.0995 1.1093 1.4131 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 13 13 16 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 1 1 1 15 15 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 1 1 1 1 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 16 17 16 17 17 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 15 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 23 116.6299 110.3732 122.5765 110.712 82.9399 110.8699 121.1996 120.2844 118.5136 120.7376 119.8477 119.3921 120.8133 119.4611 119.7247 120.2382 119.5918 120.1677 120.1456 119.7376 120.1156 119.5489 120.2807 120.1676 137.273 95.0747 127.5814 92.9988 88.8618 117.8143 117.5779 108.7951 110.0514 111.0278 112.3253 106.613 110.6036 108.7829 110.9689 107.3077 111.3695 107.3271 110.7325 108.9346 110.6641 107.6664 110.521 109.992 111.3892 107.5393 107.2209 110.0697 110.414 110.0157 111.3268 107.7127 107.0076 110.2586 111.4144 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 16 16 16 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 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 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 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 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 2 2 2 2 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 3 4 3 4 14 15 14 15 14 15 15 18 19 15 18 19 15 18 19 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 1 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 -13.614 165.8257 -141.077 38.3627 85.4311 -95.1292 -51.2261 125.6868 76.0707 -107.0164 -174.2386 2.6744 -119.6354 129.6409 -7.5176 -2.452 -113.1758 109.6657 107.0704 -3.6533 -140.8118 -179.9978 1.7416 0.5528 -177.7078 179.9362 -0.4165 -0.6092 179.0381 -0.1598 -179.6107 178.1087 -1.3422 0.2725 179.8591 -179.3739 0.2126 -0.1884 -179.5838 179.2592 -0.1361 0.1327 179.5287 -179.4522 -0.0562 -2.8341 174.5232 2.7499 121.8427 -116.3066 -94.2408 146.6971 30.3475 166.7947 47.7326 -68.617 45.5398 -73.5223 170.1281 93.5357 -147.3153 -30.057 -166.8639 -47.7149 69.5434 -46.3496 72.7994 -169.9423 -172.085 69.3218 -53.0002 -54.3024 -172.8956 64.7824 63.5285 -55.0647 -177.3867 173.8937 -67.3506 55.1856 55.7075 174.4632 -63.0007 -62.4747 56.281 178.8171 61.7955 -177.1702 -60.4816 -63.1916 176.0788 59.2046 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|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 1112.9731494332 30 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00512 0.00612 0.00785 0.01319 0.01532 0.01784 0.02044 0.02083 0.02110 0.02120 0.02126 0.02128 0.02135 0.02139 0.02684 0.03196 0.03845 0.04261 0.04699 0.04757 0.05149 0.05599 0.05702 0.06110 0.06330 0.06423 0.07400 0.07712 0.07934 0.08053 0.08481 0.09755 0.10932 0.11668 0.11731 0.11999 0.13213 0.13396 0.15924 0.15989 0.16000 0.16004 0.16007 0.16539 0.17493 0.21660 0.21997 0.22068 0.23439 0.24880 0.24965 0.25720 0.27232 0.27966 0.29168 0.29462 0.29920 0.32108 0.32526 0.32820 0.33165 0.33502 0.33543 0.33598 0.33678 0.33751 0.33759 0.34066 0.34418 0.34469 0.34515 0.34538 0.34752 0.41605 0.41673 0.41819 0.42491 0.44968 0.45577 0.45854 0.46195 0.47139 1.09454 1 2 0.00017365 0.00000002 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.83910 2.89399 2.08059 2.96610 2.65088 2.65216 2.64036 2.06360 2.63740 2.06612 2.63977 2.06448 2.64199 2.06458 2.06441 2.25007 2.57295 2.78821 2.87059 2.87259 2.89230 2.08237 2.08256 2.89474 2.08232 2.07847 2.07817 2.09968 2.66289 2.07764 2.09272 2.67162 2.07667 1.92037 2.12307 1.91974 1.44943 1.92907 2.12167 2.09041 2.07079 2.10453 2.09088 2.08755 2.10947 2.08395 2.08976 2.09894 2.08806 2.09617 2.09452 2.09166 2.09700 2.08794 2.09789 2.09731 2.39286 1.65751 2.23266 1.61962 1.55346 2.02596 2.05157 1.93737 1.93437 1.92743 1.92067 1.89098 1.92976 1.90601 1.93621 1.87905 1.93136 1.87895 1.93468 1.91228 1.92469 1.88053 1.93212 1.91606 1.94422 1.87650 1.86779 1.92551 1.92719 1.91647 1.95123 1.88024 1.86323 1.92359 1.96111 -0.34245 2.82632 -2.57940 0.58937 1.40810 -1.70631 -0.92955 2.19346 1.30769 -1.85248 -3.06677 0.05624 -2.14408 2.16700 -0.17038 -0.05171 -2.02381 1.92200 1.84706 -0.12504 -2.46242 -3.09706 0.06727 0.01765 -3.10121 3.09614 -0.04335 -0.01906 3.12463 -0.00379 -3.13814 3.11511 -0.01924 0.00655 -3.14011 -3.13715 -0.00063 -0.00903 -3.13988 3.12529 -0.00556 0.00765 3.13851 -3.12885 0.00200 -0.05947 3.06609 0.05781 2.11146 -2.02311 -1.48816 2.71222 0.65686 3.05621 0.97340 -1.08196 0.90360 -1.17920 3.04862 1.49522 -2.69865 -0.64591 -3.03869 -0.94937 1.10337 -0.88434 1.20498 -3.02547 -3.06498 1.14921 -0.98888 -0.99137 -3.06036 1.08474 1.07698 -0.99201 -3.13010 3.01579 -1.19656 0.94414 0.94662 3.01745 -1.12504 -1.12046 0.95037 3.09107 1.06353 -3.10555 -1.06911 -1.04019 3.13373 1.09645 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 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00019 0.00026 -0.00019 -0.00023 -0.00026 -0.00003 -0.00015 -0.00006 0.00003 -0.00009 -0.00000 0.00002 -0.00010 -0.00001 -0.00001 -0.00013 -0.00009 0.00004 -0.00007 -0.00004 -0.00002 -0.00013 -0.00010 0.00010 0.00005 0.00005 0.00014 0.00010 0.00009 0.00015 0.00011 0.00010 0.00013 0.00007 0.00005 0.00021 0.00014 0.00012 0.00019 0.00013 0.00010 -0.00005 -0.00008 -0.00006 -0.00002 -0.00013 -0.00005 2.83914 2.89398 2.08059 2.96609 2.65088 2.65216 2.64036 2.06361 2.63741 2.06612 2.63978 2.06448 2.64198 2.06458 2.06441 2.25006 2.57299 2.78817 2.87066 2.87260 2.89223 2.08237 2.08257 2.89475 2.08231 2.07846 2.07817 2.09967 2.66293 2.07765 2.09270 2.67163 2.07667 1.92030 2.12305 1.91976 1.44946 1.92914 2.12172 2.09036 2.07079 2.10453 2.09085 2.08759 2.10948 2.08396 2.08974 2.09895 2.08807 2.09614 2.09451 2.09164 2.09702 2.08794 2.09785 2.09734 2.39289 1.65748 2.23268 1.61966 1.55345 2.02593 2.05163 1.93730 1.93442 1.92741 1.92071 1.89094 1.92970 1.90611 1.93619 1.87902 1.93132 1.87894 1.93470 1.91220 1.92476 1.88055 1.93212 1.91608 1.94420 1.87652 1.86777 1.92552 1.92726 1.91645 1.95124 1.88017 1.86326 1.92358 1.96114 -0.34259 2.82624 -2.57949 0.58933 1.40800 -1.70636 -0.92981 2.19328 1.30734 -1.85275 -3.06704 0.05606 -2.14394 2.16723 -0.17017 -0.05154 -2.02356 1.92223 1.84726 -0.12476 -2.46215 -3.09693 0.06732 0.01773 -3.10121 3.09604 -0.04347 -0.01912 3.12456 -0.00384 -3.13815 3.11514 -0.01917 0.00655 -3.14006 -3.13714 -0.00056 -0.00904 -3.13990 3.12524 -0.00563 0.00769 3.13856 -3.12887 0.00200 -0.05927 3.06636 0.05762 2.11123 -2.02337 -1.48819 2.71206 0.65679 3.05624 0.97331 -1.08196 0.90362 -1.17931 3.04861 1.49521 -2.69878 -0.64600 -3.03865 -0.94945 1.10333 -0.88436 1.20484 -3.02557 -3.06488 1.14926 -0.98883 -0.99123 -3.06026 1.08483 1.07713 -0.99191 -3.13000 3.01593 -1.19649 0.94418 0.94683 3.01759 -1.12492 -1.12027 0.95050 3.09117 1.06348 -3.10562 -1.06917 -1.04021 3.13360 1.09639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001043 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297641e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 16 17 3 4 5 6 7 8 9 10 9 11 12 14 15 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.5024 1.5314 1.101 1.5696 1.4028 1.4035 1.3972 1.092 1.3957 1.0933 1.3969 1.0925 1.3981 1.0925 1.0924 1.1907 1.3615 1.4755 1.519 1.5201 1.5305 1.1019 1.102 1.5318 1.1019 1.0999 1.0997 1.1111 1.4091 1.0994 1.1074 1.4138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 13 13 16 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 1 1 1 15 15 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 1 1 1 1 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 16 17 16 17 17 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 15 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 23 118.9845 110.0289 121.6428 109.9933 83.0462 110.5275 121.563 119.7714 118.6478 120.5806 119.7987 119.608 120.8638 119.4014 119.7347 120.2603 119.6369 120.1014 120.007 119.8433 120.149 119.6302 120.2001 120.1668 137.1006 94.9686 127.9223 92.7976 89.0065 116.0789 117.5462 111.0032 110.831 110.4336 110.0461 108.3452 110.5669 109.2064 110.9365 107.6619 110.6585 107.6557 110.8489 109.5653 110.2768 107.7465 110.7024 109.7824 111.3956 107.5155 107.0167 110.3236 110.42 109.8059 111.7971 107.7298 106.755 110.2136 112.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 16 16 16 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 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 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 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 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 2 2 2 2 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 3 4 3 4 14 15 14 15 14 15 15 18 19 15 18 19 15 18 19 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 1 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 -19.6212 161.9361 -147.789 33.7683 80.6783 -97.7645 -53.2592 125.6762 74.9251 -106.1394 -175.713 3.2225 -122.8469 124.16 -9.762 -2.9627 -115.9558 110.1222 105.829 -7.164 -141.0861 -177.4486 3.8542 1.0112 -177.6861 177.3957 -2.4838 -1.0923 179.0282 -0.217 -179.8023 178.4827 -1.1026 0.3756 -179.915 -179.7454 -0.0359 -0.5173 -179.9017 179.066 -0.3184 0.4385 179.8232 -179.2701 0.1146 -3.4071 175.6743 3.3122 120.9776 -115.9157 -85.2653 155.3987 37.6351 175.1079 55.7718 -61.9918 51.7726 -67.5634 174.673 85.6698 -154.6213 -37.0079 -174.104 -54.3951 63.2183 -50.6689 69.04 -173.3466 -175.6105 65.8449 -56.6584 -56.8011 -175.3457 62.151 61.7065 -56.8381 -179.3414 172.7923 -68.5577 54.0951 54.2373 172.8872 -64.46 -64.1975 54.4525 177.1053 60.9358 -177.9347 -61.2556 -59.5984 179.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:-.0111,.7822,-.7187;-1.2788,.0263,-.4142;-2.1706,.4702,.5754;-1.5976,-1.1384,-1.1297;-3.3429,-.238,.8497;-1.9631,1.3932,1.1188;-2.7688,-1.8483,-.8557;-.9219,-1.4892,-1.9147;-3.6454,-1.4003,.1371;-4.0265,.1277,1.6193;-3.0008,-2.7515,-1.4251;-4.5659,-1.9513,.3465;.0992,2.2,-.143;-.5596,3.191,-.1275;1.2841,1.9821,.4871;.1819,.786,-1.802;1.3233,.5602,.0883;2.6007,.3076,-.7049;1.2613,-.3294,1.3213;2.8891,-1.1842,-.8823;3.4233,.7619,-.1303;2.5597,.8198,-1.6794;1.6217,-1.7773,.9829;1.9939,.0614,2.0451;.2678,-.2762,1.7903;3.8813,-1.3341,-1.3315;2.1398,-1.6373,-1.5664;1.6782,-2.3827,1.899;.84,-2.2211,.3328;2.8849,-1.8591,.3548; 0.000000 1.507066 0.000000 2.536812 1.404175 0.000000 2.524784 1.403534 2.413134 0.000000 3.821173 2.434679 1.396796 2.788306 0.000000 2.749526 2.164941 1.091023 3.405636 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0.000076851 0.000098181 -0.000252618 -0.000026184 0.000119162 0.000213436 0.000048738 -0.000107799 -0.000097273 -0.000074648 -0.000099749 -0.000006788 0.000008727 -0.000037551 0.000048033 -0.000012985 0.000010997 -0.001616552 -0.000695661 -0.001087382 0.002258445 0.000628704 7 -729.004573379 PT2999S 2026-04-15T23:59:31.000 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 -0.001212 0.033319 0.002250 -0.014944 0.021918 0.002385 0.017429 -0.026900 0.026484 -0.011158 -0.012889 -0.010583 0.193922 -0.160402 -0.272470 0.023225 -0.144667 0.103711 0.136475 0.232206 0.019101 -0.005257 0.221715 0.017476 -0.002154 0.014692 -0.022405 0.013583 -0.011334 -0.383514 -0.00000 -19.17513 -19.14272 -19.13095 -10.31727 -10.26822 -10.24817 -10.24305 -10.22194 -10.21552 -10.20643 -10.20546 -10.20445 -10.20404 -10.20376 -10.20311 -10.20000 -1.10465 -1.04060 -1.02706 -0.86798 -0.81873 -0.78323 -0.77519 -0.75290 -0.72085 -0.65758 -0.64726 -0.61951 -0.60999 -0.56947 -0.54817 -0.53628 -0.52082 -0.49429 -0.49218 -0.48874 -0.47072 -0.46383 -0.45898 -0.45330 -0.43619 -0.42842 -0.42653 -0.41350 -0.40693 -0.38854 -0.38235 -0.37438 -0.36988 -0.35847 -0.35767 -0.34289 -0.31920 -0.30349 -0.28213 -0.27403 -0.26954 -0.25957 -0.02996 -0.02603 -0.00038 0.04009 0.05430 0.06311 0.07516 0.08709 0.09317 0.10431 0.11030 0.11427 0.12020 0.12528 0.13321 0.13396 0.13880 0.14618 0.15949 0.17314 0.17667 0.20524 0.21474 0.22923 0.23375 0.24201 0.25063 0.26834 0.27912 0.28956 0.29510 0.31971 0.32835 0.35484 0.37205 0.38761 0.41285 0.41842 0.42635 0.43174 0.43865 0.45190 0.45397 0.46073 0.47190 0.47548 0.48332 0.49729 0.49798 0.51459 0.52894 0.53398 0.54351 0.54575 0.57296 0.57838 0.59376 0.59877 0.61357 0.61806 0.62270 0.62593 0.63156 0.64132 0.64983 0.65091 0.65438 0.66205 0.66485 0.67047 0.67914 0.68285 0.69076 0.69615 0.69675 0.71001 0.71592 0.71950 0.73582 0.74494 0.75431 0.76209 0.77648 0.78270 0.79147 0.81044 0.82898 0.84124 0.85419 0.89065 0.91654 0.92281 0.96167 0.98853 1.03008 1.04697 1.06574 1.07152 1.08806 1.09580 1.13107 1.14967 1.17970 1.19046 1.19281 1.20072 1.21329 1.23062 1.23555 1.24843 1.26963 1.28540 1.29447 1.29838 1.30136 1.32332 1.35855 1.39711 1.45285 1.47558 1.48897 1.50051 1.52449 1.55467 1.56450 1.57234 1.61326 1.63205 1.64554 1.64917 1.65590 1.68154 1.69443 1.70282 1.71903 1.72311 1.72663 1.73395 1.74036 1.74433 1.75988 1.76577 1.77242 1.77515 1.78598 1.78963 1.80413 1.80999 1.82822 1.83558 1.83638 1.85256 1.85626 1.87743 1.88540 1.90196 1.91267 1.92463 1.93810 1.95212 1.96121 1.96681 1.97236 1.97945 1.99491 2.01164 2.02142 2.02546 2.05620 2.08668 2.09947 2.11497 2.12703 2.13495 2.15280 2.16756 2.17340 2.20983 2.21469 2.23357 2.25432 2.27203 2.28010 2.29264 2.29761 2.32618 2.33546 2.35477 2.38804 2.42198 2.43870 2.47046 2.47747 2.50169 2.51768 2.54978 2.56490 2.58058 2.61730 2.62390 2.62906 2.64472 2.65871 2.67459 2.70403 2.71032 2.71873 2.74221 2.77786 2.80690 2.84247 2.85326 2.86052 2.87118 2.89055 2.89518 2.92929 2.94547 2.97963 2.98560 3.00530 3.04380 3.05528 3.09227 3.11310 3.12442 3.14730 3.17443 3.24380 3.27166 3.30553 3.38882 3.50982 3.61132 3.65224 3.67685 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 -0.014607 0.049465 -0.008713 -0.017135 0.023270 0.001434 0.019418 -0.024112 0.025262 -0.010900 -0.012498 -0.010159 0.199205 -0.157193 -0.273527 0.022273 -0.150599 0.107879 0.141959 0.232923 0.017036 -0.004056 0.222375 0.016716 -0.009089 0.015000 -0.024718 0.012642 -0.002532 -0.387017 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7050 -3.3857 -0.6568 3.5201 -90.1065 -111.1536 -88.2674 4.4267 -5.8174 2.6831 6.4026 -14.6444 8.2418 4.4267 -5.8174 2.6831 -0.9150 -36.8874 3.2164 -11.6455 -2.3669 1.9501 10.5121 -0.3053 -1.8909 -5.8783 -2408.8845 -1592.7517 -495.0323 51.8330 -71.0207 32.1189 17.3311 0.8024 -5.2596 -671.8326 -488.8765 -296.5920 28.2921 -10.4430 -10.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -729.0045734 7.138E-9 8.838E-6 3.7571277,-9.9713648,6.2142371,5.1012106,-4.4161193,1.1346631 C01 [X(C13H14O3)] -0.1219584 -1.3497297 -0.28528 0.000033394 0.000015211 0.000000383 -0.000014560 0.000004738 0.000011156 -0.000007585 -0.000000967 -0.000004041 0.000007707 0.000000275 -0.000001792 0.000003485 -0.000003763 0.000002415 0.000003648 0.000000331 -0.000002766 -0.000007268 -0.000000852 0.000000993 -0.000003106 -0.000000682 -0.000000921 0.000001618 -0.000002649 -0.000005350 -0.000002838 -0.000000388 -0.000002277 0.000003269 -0.000000630 -0.000000320 0.000000144 0.000001991 0.000003533 -0.000022530 0.000008551 -0.000011536 0.000003383 -0.000000088 -0.000003620 0.000010241 -0.000017147 0.000000814 -0.000007148 -0.000003411 -0.000001980 -0.000022180 0.000006862 0.000014604 0.000020328 -0.000030851 -0.000002856 -0.000009248 0.000001449 0.000003537 -0.000004429 0.000021671 -0.000022876 -0.000000915 0.000006992 0.000000040 -0.000001373 0.000001792 0.000000264 0.000011466 0.000004329 0.000003720 0.000001882 -0.000005677 -0.000003048 0.000000890 0.000003986 0.000001236 0.000002204 -0.000001061 0.000003348 0.000002625 0.000000016 0.000002129 -0.000006129 -0.000005276 0.000000300 0.000004934 0.000000536 0.000006316 -0.000001907 -0.000005285 0.000008596 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:.0323,.8341,-.7206;-1.214,.0451,-.4355;-2.0864,.4005,.6039;-1.5069,-1.0952,-1.1995;-3.2118,-.3783,.885;-1.8972,1.3051,1.1857;-2.6297,-1.8755,-.9196;-.844,-1.3744,-2.0229;-3.4841,-1.5207,.1286;-3.8827,-.0854,1.696;-2.8411,-2.7606,-1.5242;-4.3652,-2.128,.3482;.1392,2.2684,-.1946;-.5069,3.2672,-.2472;1.3182,2.0677,.4563;.255,.811,-1.7986;1.3444,.6321,.1168;2.5937,.2822,-.6733;1.2533,-.2217,1.3712;2.6596,-1.2287,-.9086;3.4732,.5968,-.0888;2.6137,.8308,-1.6289;1.4274,-1.7047,1.0292;2.0591,.0971,2.0517;.2953,-.0593,1.8865;3.5983,-1.5032,-1.4116;1.8225,-1.5435,-1.5679;1.4894,-2.3055,1.9479;.5528,-2.0617,.4513;2.6196,-1.9405,.3069; 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:.0323,.8341,-.7206;-1.214,.0451,-.4355;-2.0864,.4005,.6039;-1.5069,-1.0952,-1.1995;-3.2118,-.3783,.885;-1.8972,1.3051,1.1857;-2.6297,-1.8755,-.9196;-.844,-1.3744,-2.0229;-3.4841,-1.5207,.1286;-3.8827,-.0854,1.696;-2.8411,-2.7606,-1.5242;-4.3652,-2.128,.3482;.1392,2.2684,-.1946;-.5069,3.2672,-.2472;1.3182,2.0677,.4563;.255,.811,-1.7986;1.3444,.6321,.1168;2.5937,.2822,-.6733;1.2533,-.2217,1.3712;2.6596,-1.2287,-.9086;3.4732,.5968,-.0888;2.6137,.8308,-1.6289;1.4274,-1.7047,1.0292;2.0591,.0971,2.0517;.2953,-.0593,1.8865;3.5983,-1.5032,-1.4116;1.8225,-1.5435,-1.5679;1.4894,-2.3055,1.9479;.5528,-2.0617,.4513;2.6196,-1.9405,.3069; 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 R32 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 16 17 3 4 5 6 7 8 9 10 9 11 12 14 15 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.5024 1.5314 1.101 1.5696 1.4028 1.4035 1.3972 1.092 1.3957 1.0933 1.3969 1.0925 1.3981 1.0925 1.0924 1.1907 1.3615 1.4755 1.519 1.5201 1.5305 1.1019 1.102 1.5318 1.1019 1.0999 1.0997 1.1111 1.4091 1.0994 1.1074 1.4138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 13 13 16 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 1 1 1 15 15 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 1 1 1 1 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 16 17 16 17 17 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 15 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 23 118.9845 110.0289 121.6428 109.9933 83.0462 110.5275 121.563 119.7714 118.6478 120.5806 119.7987 119.608 120.8638 119.4014 119.7347 120.2603 119.6369 120.1014 120.007 119.8433 120.149 119.6302 120.2001 120.1668 137.1006 94.9686 127.9223 92.7976 89.0065 116.0789 117.5462 111.0032 110.831 110.4336 110.0461 108.3452 110.5669 109.2064 110.9365 107.6619 110.6585 107.6557 110.8489 109.5653 110.2768 107.7465 110.7024 109.7824 111.3956 107.5155 107.0167 110.3236 110.42 109.8059 111.7971 107.7298 106.755 110.2136 112.3636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 16 16 16 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 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 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 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 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 2 2 2 2 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 3 4 3 4 14 15 14 15 14 15 15 18 19 15 18 19 15 18 19 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 1 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 -19.6212 161.9361 -147.789 33.7683 80.6783 -97.7645 -53.2592 125.6762 74.9251 -106.1394 -175.713 3.2225 -122.8469 124.16 -9.762 -2.9627 -115.9558 110.1222 105.829 -7.164 -141.0861 -177.4486 3.8542 1.0112 -177.6861 177.3957 -2.4838 -1.0923 179.0282 -0.217 -179.8023 178.4827 -1.1026 0.3756 -179.915 -179.7454 -0.0359 -0.5173 -179.9017 179.066 -0.3184 0.4385 179.8232 -179.2701 0.1146 -3.4071 175.6743 3.3122 120.9776 -115.9157 -85.2653 155.3987 37.6351 175.1079 55.7718 -61.9918 51.7726 -67.5634 174.673 85.6698 -154.6213 -37.0079 -174.104 -54.3951 63.2183 -50.6689 69.04 -173.3466 -175.6105 65.8449 -56.6584 -56.8011 -175.3457 62.151 61.7065 -56.8381 -179.3414 172.7923 -68.5577 54.0951 54.2373 172.8872 -64.46 -64.1975 54.4525 177.1053 60.9358 -177.9347 -61.2556 -59.5984 179.5496 62.8217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00267 0.00374 0.00504 0.00762 0.01010 0.01585 0.01651 0.01775 0.01833 0.02137 0.02159 0.02414 0.02557 0.02661 0.02725 0.02946 0.03026 0.03484 0.03655 0.03867 0.04265 0.04556 0.04817 0.04857 0.05261 0.05551 0.05782 0.05970 0.06651 0.06849 0.07463 0.08231 0.09181 0.10122 0.10239 0.10721 0.10829 0.11175 0.11403 0.11634 0.11934 0.12167 0.12265 0.12671 0.18411 0.18443 0.18617 0.19042 0.19326 0.19643 0.20207 0.20715 0.22341 0.24744 0.25167 0.26005 0.26874 0.27936 0.28201 0.29880 0.30454 0.31651 0.32267 0.33247 0.33342 0.33377 0.33507 0.33700 0.33732 0.34025 0.34279 0.35558 0.35843 0.35847 0.35963 0.36022 0.36189 0.36338 0.42070 0.42744 0.47618 0.47770 0.51849 0.96091 Angle between quadratic step and forces= 71.19 degrees. 1 2 0.00029567 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.83910 2.89399 2.08059 2.96610 2.65088 2.65216 2.64036 2.06360 2.63740 2.06612 2.63977 2.06448 2.64199 2.06458 2.06441 2.25007 2.57295 2.78821 2.87059 2.87259 2.89230 2.08237 2.08256 2.89474 2.08232 2.07847 2.07817 2.09968 2.66289 2.07764 2.09272 2.67162 2.07667 1.92037 2.12307 1.91974 1.44943 1.92907 2.12167 2.09041 2.07079 2.10453 2.09088 2.08755 2.10947 2.08395 2.08976 2.09894 2.08806 2.09617 2.09452 2.09166 2.09700 2.08794 2.09789 2.09731 2.39286 1.65751 2.23266 1.61962 1.55346 2.02596 2.05157 1.93737 1.93437 1.92743 1.92067 1.89098 1.92976 1.90601 1.93621 1.87905 1.93136 1.87895 1.93468 1.91228 1.92469 1.88053 1.93212 1.91606 1.94422 1.87650 1.86779 1.92551 1.92719 1.91647 1.95123 1.88024 1.86323 1.92359 1.96111 -0.34245 2.82632 -2.57940 0.58937 1.40810 -1.70631 -0.92955 2.19346 1.30769 -1.85248 -3.06677 0.05624 -2.14408 2.16700 -0.17038 -0.05171 -2.02381 1.92200 1.84706 -0.12504 -2.46242 -3.09706 0.06727 0.01765 -3.10121 3.09614 -0.04335 -0.01906 3.12463 -0.00379 -3.13814 3.11511 -0.01924 0.00655 -3.14011 -3.13715 -0.00063 -0.00903 -3.13988 3.12529 -0.00556 0.00765 3.13851 -3.12885 0.00200 -0.05947 3.06609 0.05781 2.11146 -2.02311 -1.48816 2.71222 0.65686 3.05621 0.97340 -1.08196 0.90360 -1.17920 3.04862 1.49522 -2.69865 -0.64591 -3.03869 -0.94937 1.10337 -0.88434 1.20498 -3.02547 -3.06498 1.14921 -0.98888 -0.99137 -3.06036 1.08474 1.07698 -0.99201 -3.13010 3.01579 -1.19656 0.94414 0.94662 3.01745 -1.12504 -1.12046 0.95037 3.09107 1.06353 -3.10555 -1.06911 -1.04019 3.13373 1.09645 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 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00006 -0.00005 0.00010 -0.00000 -0.00009 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00007 -0.00008 -0.00010 0.00012 0.00004 0.00016 0.00006 -0.00006 -0.00000 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00007 0.00011 -0.00009 0.00007 -0.00003 0.00005 -0.00004 -0.00007 0.00010 0.00001 -0.00004 -0.00003 -0.00002 0.00003 -0.00009 0.00007 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00008 0.00002 -0.00000 0.00003 -0.00009 -0.00001 -0.00011 -0.00003 -0.00016 -0.00008 -0.00045 -0.00039 -0.00052 -0.00046 -0.00034 -0.00028 0.00034 0.00044 0.00045 0.00025 0.00036 0.00036 0.00039 0.00050 0.00050 0.00014 0.00006 0.00006 -0.00002 -0.00011 -0.00013 -0.00004 -0.00006 -0.00004 0.00000 0.00004 0.00008 -0.00001 0.00004 0.00001 0.00006 -0.00001 -0.00003 -0.00005 -0.00007 0.00004 0.00005 -0.00001 0.00001 0.00029 0.00035 -0.00028 -0.00037 -0.00042 -0.00002 -0.00015 -0.00003 0.00005 -0.00007 0.00004 0.00004 -0.00008 0.00003 -0.00005 -0.00018 -0.00014 0.00006 -0.00007 -0.00003 -0.00002 -0.00015 -0.00011 0.00009 0.00003 0.00004 0.00012 0.00007 0.00007 0.00014 0.00008 0.00009 0.00011 0.00003 0.00004 0.00020 0.00012 0.00013 0.00018 0.00010 0.00011 -0.00007 -0.00008 -0.00008 0.00001 -0.00007 0.00001 0.00007 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00006 -0.00005 0.00010 -0.00000 -0.00009 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00007 -0.00008 -0.00010 0.00012 0.00004 0.00016 0.00006 -0.00006 -0.00000 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00007 0.00011 -0.00009 0.00007 -0.00003 0.00005 -0.00004 -0.00007 0.00010 0.00001 -0.00004 -0.00003 -0.00002 0.00003 -0.00009 0.00007 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00008 0.00002 -0.00000 0.00003 -0.00009 -0.00001 -0.00011 -0.00003 -0.00016 -0.00008 -0.00045 -0.00039 -0.00052 -0.00046 -0.00034 -0.00028 0.00034 0.00044 0.00045 0.00025 0.00036 0.00036 0.00039 0.00050 0.00050 0.00014 0.00006 0.00006 -0.00002 -0.00011 -0.00013 -0.00004 -0.00006 -0.00004 0.00000 0.00004 0.00008 -0.00001 0.00004 0.00001 0.00006 -0.00001 -0.00003 -0.00005 -0.00007 0.00004 0.00005 -0.00001 0.00001 0.00029 0.00035 -0.00028 -0.00037 -0.00042 -0.00002 -0.00015 -0.00003 0.00005 -0.00007 0.00004 0.00004 -0.00008 0.00003 -0.00005 -0.00018 -0.00014 0.00006 -0.00007 -0.00003 -0.00002 -0.00015 -0.00011 0.00009 0.00003 0.00004 0.00012 0.00007 0.00007 0.00014 0.00008 0.00009 0.00011 0.00003 0.00004 0.00020 0.00012 0.00013 0.00018 0.00010 0.00011 -0.00007 -0.00008 -0.00008 0.00001 -0.00007 0.00001 2.83917 2.89397 2.08058 2.96607 2.65087 2.65216 2.64036 2.06360 2.63741 2.06612 2.63977 2.06448 2.64198 2.06458 2.06441 2.25006 2.57301 2.78815 2.87069 2.87259 2.89221 2.08237 2.08257 2.89475 2.08231 2.07846 2.07817 2.09967 2.66296 2.07765 2.09271 2.67162 2.07660 1.92029 2.12297 1.91986 1.44947 1.92922 2.12173 2.09035 2.07079 2.10452 2.09085 2.08759 2.10948 2.08397 2.08974 2.09895 2.08808 2.09614 2.09451 2.09164 2.09703 2.08794 2.09785 2.09735 2.39289 1.65748 2.23267 1.61965 1.55346 2.02589 2.05168 1.93729 1.93444 1.92740 1.92072 1.89094 1.92968 1.90611 1.93621 1.87902 1.93133 1.87893 1.93471 1.91219 1.92476 1.88056 1.93215 1.91609 1.94420 1.87652 1.86775 1.92550 1.92723 1.91646 1.95125 1.88016 1.86325 1.92359 1.96114 -0.34254 2.82631 -2.57951 0.58934 1.40794 -1.70639 -0.93000 2.19308 1.30717 -1.85294 -3.06711 0.05597 -2.14375 2.16745 -0.16993 -0.05146 -2.02345 1.92236 1.84745 -0.12454 -2.46191 -3.09692 0.06733 0.01771 -3.10123 3.09603 -0.04348 -0.01910 3.12457 -0.00383 -3.13814 3.11515 -0.01916 0.00654 -3.14007 -3.13714 -0.00057 -0.00904 -3.13991 3.12524 -0.00563 0.00769 3.13856 -3.12886 0.00201 -0.05917 3.06644 0.05753 2.11108 -2.02353 -1.48818 2.71207 0.65682 3.05626 0.97333 -1.08192 0.90364 -1.17929 3.04865 1.49517 -2.69883 -0.64605 -3.03863 -0.94944 1.10333 -0.88436 1.20482 -3.02558 -3.06489 1.14924 -0.98884 -0.99124 -3.06029 1.08481 1.07712 -0.99193 -3.13001 3.01590 -1.19653 0.94417 0.94682 3.01757 -1.12491 -1.12028 0.95048 3.09117 1.06346 -3.10562 -1.06919 -1.04018 3.13367 1.09646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001460 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.655844e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 5 7 7 9 13 13 15 17 17 18 18 18 19 19 19 20 20 20 23 23 23 2 13 16 17 3 4 5 6 7 8 9 10 9 11 12 14 15 17 18 19 20 21 22 23 24 25 26 27 30 28 29 30 1.5024 1.5314 1.101 1.5696 1.4028 1.4035 1.3972 1.092 1.3957 1.0933 1.3969 1.0925 1.3981 1.0925 1.0924 1.1907 1.3615 1.4755 1.519 1.5201 1.5305 1.1019 1.102 1.5318 1.1019 1.0999 1.0997 1.1111 1.4091 1.0994 1.1074 1.4138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 13 13 16 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 14 13 1 1 1 15 15 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 1 1 1 1 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 16 17 16 17 17 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 12 12 14 15 15 17 15 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 23 118.9845 110.0289 121.6428 109.9933 83.0462 110.5275 121.563 119.7714 118.6478 120.5806 119.7987 119.608 120.8638 119.4014 119.7347 120.2603 119.6369 120.1014 120.007 119.8433 120.149 119.6302 120.2001 120.1668 137.1006 94.9686 127.9223 92.7976 89.0065 116.0789 117.5462 111.0032 110.831 110.4336 110.0461 108.3452 110.5669 109.2064 110.9365 107.6619 110.6585 107.6557 110.8489 109.5653 110.2768 107.7465 110.7024 109.7824 111.3956 107.5155 107.0167 110.3236 110.42 109.8059 111.7971 107.7298 106.755 110.2136 112.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 16 16 16 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 1 1 1 15 15 15 19 19 19 1 1 1 15 15 15 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 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 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 2 2 2 2 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 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 3 4 3 4 14 15 14 15 14 15 15 18 19 15 18 19 15 18 19 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 1 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 -19.6212 161.9361 -147.789 33.7683 80.6783 -97.7645 -53.2592 125.6762 74.9251 -106.1394 -175.713 3.2225 -122.8469 124.16 -9.762 -2.9627 -115.9558 110.1222 105.829 -7.164 -141.0861 -177.4486 3.8542 1.0112 -177.6861 177.3957 -2.4838 -1.0923 179.0282 -0.217 -179.8023 178.4827 -1.1026 0.3756 -179.915 -179.7454 -0.0359 -0.5173 -179.9017 179.066 -0.3184 0.4385 179.8232 -179.2701 0.1146 -3.4071 175.6743 3.3122 120.9776 -115.9157 -85.2653 155.3987 37.6351 175.1079 55.7718 -61.9918 51.7726 -67.5634 174.673 85.6698 -154.6213 -37.0079 -174.104 -54.3951 63.2183 -50.6689 69.04 -173.3466 -175.6105 65.8449 -56.6584 -56.8011 -175.3457 62.151 61.7065 -56.8381 -179.3414 172.7923 -68.5577 54.0951 54.2373 172.8872 -64.46 -64.1975 54.4525 177.1053 60.9358 -177.9347 -61.2556 -59.5984 179.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1120.9273207565 30 30 30 1.00e+00 60 F 0.000000 1.502389 0.000000 2.536001 1.402787 0.000000 2.514128 1.403462 2.413557 0.000000 3.817392 2.431940 1.397219 2.786707 0.000000 2.753028 2.163984 1.092011 3.406309 2.156936 0.000000 3.803682 2.434589 2.792252 1.395654 2.416007 3.883952 0.000000 2.709550 2.161418 3.405017 1.093345 3.880029 4.310961 2.157992 0.000000 4.316432 2.814834 2.422952 2.419530 1.396907 3.408918 1.398080 3.408859 0.000000 4.691756 3.417902 2.157628 3.879119 1.092473 2.477040 3.408177 4.972419 2.162315 0.000000 4.671646 3.421194 3.884748 2.158480 3.408379 4.976383 1.092530 2.481612 2.163925 4.314061 0.000000 5.408788 3.907273 3.413521 3.410553 2.163338 4.310300 2.164039 4.311455 1.092439 2.494344 2.495777 0.000000 1.531434 2.613863 3.013260 3.877278 4.404530 2.642028 5.036312 4.192822 5.252622 5.028913 5.995073 6.317668 0.000000 2.536647 3.304117 3.381835 4.575701 4.678459 2.799315 5.604082 4.981093 5.650553 5.139212 6.588880 6.659532 1.190687 0.000000 2.135481 3.361289 3.793709 4.552672 5.166013 3.384148 5.746969 4.761299 6.003827 5.763802 6.673415 7.065186 1.361546 2.294399 0.000000 1.100999 2.145328 3.379724 2.663939 4.542549 3.712475 4.038697 2.456431 4.809512 5.489589 4.734651 5.881532 2.170364 3.003374 2.791861 0.000000 1.569593 2.682361 3.472899 3.584166 4.729708 3.479013 4.812005 3.659748 5.286678 5.507327 5.632186 6.345973 2.055936 3.240869 1.475455 2.210831 0.000000 2.620579 3.822478 4.852665 4.357654 6.047205 4.966960 5.656838 4.047678 6.390072 6.905932 6.286442 7.434983 3.193531 4.324939 2.468019 2.648689 1.519049 0.000000 2.642193 3.069689 3.482712 3.871719 4.494251 3.505894 4.802071 4.152980 5.066973 5.148033 5.620759 6.020642 3.145388 4.229620 2.466348 3.480051 1.520109 2.496110 0.000000 3.345628 4.105040 5.240856 4.178823 6.197911 5.618819 5.328683 3.679450 6.237486 7.133897 5.743102 7.192805 4.369439 5.538679 3.811688 3.276389 2.498787 1.530538 2.861672 0.000000 3.506485 4.732316 5.606024 5.375731 6.825612 5.564873 6.636848 5.124967 7.275664 7.599988 7.294032 8.310026 3.731121 4.795562 2.665549 3.650596 2.139037 1.101941 2.780178 2.160205 0.000000 2.736516 4.085690 5.221246 4.568744 6.458984 5.338132 5.943087 4.119977 6.767686 7.355072 6.531756 7.833824 3.201113 4.193212 2.748904 2.364927 2.167535 1.102045 3.458181 2.182313 1.779232 0.000000 3.384382 3.490630 4.118192 3.734865 4.827273 4.487359 4.504069 3.818915 4.996764 5.591366 5.084753 5.847833 4.352343 5.485474 3.817294 3.962357 2.510028 2.864786 1.531829 2.345293 3.276022 3.860335 0.000000 3.512424 4.111293 4.401533 4.970823 5.419452 4.226334 5.891079 5.215032 6.086316 5.955246 6.705668 7.008969 3.666946 4.681741 2.641564 4.311609 2.130964 2.783164 1.101915 3.298806 2.613618 3.793816 2.165926 0.000000 2.768528 2.771483 2.743918 3.720896 3.661296 2.675799 4.441694 4.279213 4.417034 4.182422 5.363525 5.326061 3.126276 4.032581 2.759731 3.786765 2.170381 3.457185 1.099876 3.843233 3.798860 4.304148 2.173475 1.778419 0.000000 4.319324 5.148588 6.324681 5.125865 7.274409 6.695742 6.258401 4.486004 7.247907 8.223828 6.561911 8.179479 5.260356 6.400366 4.630291 4.084488 3.460576 2.177607 3.858075 1.099720 2.485054 2.542509 3.272762 4.113947 4.885902 0.000000 3.094456 3.609193 4.875997 3.379611 5.720040 5.434451 4.511341 2.710329 5.571224 6.732596 4.819969 6.503900 4.387484 5.505698 4.170460 2.837931 2.792875 2.174448 3.272510 1.111104 3.081169 2.503402 2.632015 3.981155 4.058150 1.783097 0.000000 4.370532 4.302880 4.681359 4.511045 5.190915 5.008625 5.037283 4.698890 5.353657 5.818199 5.569206 6.071843 5.228179 6.313338 4.623794 5.027234 3.464615 3.845356 2.174964 3.269398 4.062857 4.888191 1.099440 2.471407 2.544598 4.046895 3.612907 0.000000 3.167045 2.889087 3.612658 2.811029 4.146638 4.228172 3.470153 2.923198 4.085761 5.012847 3.988656 4.919548 4.397514 5.477943 4.199788 3.661029 2.827572 3.305134 2.173124 2.642320 3.985977 4.115965 1.107422 3.080763 2.477116 3.613424 2.440864 1.782332 0.000000 3.930396 4.380646 5.264452 4.473454 6.064642 5.630935 5.390985 4.212457 6.120677 6.902898 5.817563 6.987415 4.911038 6.099282 4.216847 4.194642 2.877570 2.429365 2.439983 1.409142 2.706080 3.380437 1.413763 2.740518 3.381774 2.025360 2.075534 2.025752 2.075337 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:.1199,.8495,-.7221;-1.2099,.2163,-.4258;-2.0366,.6918,.6029;-1.6321,-.8977,-1.1677;-3.2453,.0547,.8954;-1.7446,1.58,1.1671;-2.8382,-1.5367,-.8763;-1.005,-1.2688,-1.9828;-3.6472,-1.0637,.1612;-3.8787,.44,1.6978;-3.1501,-2.4034,-1.4637;-4.5931,-1.5601,.3897;.3918,2.2721,-.2247;-.134,3.3378,-.2999;1.5386,1.9495,.4345;.3399,.7785,-1.7985;1.3985,.5138,.1242;2.5999,.0053,-.654;1.2072,-.2978,1.3952;2.4904,-1.5076,-.8584;3.5091,.2276,-.0725;2.6848,.5281,-1.6204;1.2085,-1.7976,1.084;2.0436,-.0606,2.0723;.2738,-.0148,1.9036;3.3915,-1.8994,-1.3522;1.6233,-1.7366,-1.5144;1.1991,-2.3826,2.0149;.2992,-2.0626,.5101;2.3663,-2.1849,.3711; 0.7388483 0.4784983 0.3461004 1 -729.004573379 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=976786156. 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= 1.42D+02 4.66D+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= 3.10D+01 1.50D+00. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 2.44D-01 5.52D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 9.63D-04 2.96D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 1.99D-06 1.36D-04. 71 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.81D-09 4.39D-06. 11 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.69D-12 1.05D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 1.39D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 93 vectors. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2701.800S 2026-04-16T00:00:56.000 -19.17513 -19.14272 -19.13095 -10.31727 -10.26822 -10.24817 -10.24305 -10.22194 -10.21552 -10.20643 -10.20546 -10.20445 -10.20404 -10.20376 -10.20311 -10.20000 -1.10465 -1.04060 -1.02706 -0.86798 -0.81873 -0.78323 -0.77519 -0.75290 -0.72085 -0.65758 -0.64726 -0.61951 -0.60999 -0.56947 -0.54817 -0.53628 -0.52082 -0.49429 -0.49218 -0.48874 -0.47072 -0.46383 -0.45898 -0.45330 -0.43619 -0.42842 -0.42653 -0.41350 -0.40693 -0.38854 -0.38235 -0.37438 -0.36988 -0.35847 -0.35767 -0.34289 -0.31920 -0.30349 -0.28213 -0.27403 -0.26954 -0.25957 -0.02996 -0.02603 -0.00038 0.04009 0.05430 0.06311 0.07516 0.08709 0.09317 0.10431 0.11030 0.11427 0.12020 0.12528 0.13321 0.13396 0.13880 0.14618 0.15949 0.17314 0.17667 0.20524 0.21474 0.22923 0.23375 0.24201 0.25063 0.26834 0.27912 0.28956 0.29510 0.31971 0.32835 0.35484 0.37205 0.38761 0.41285 0.41842 0.42635 0.43174 0.43865 0.45190 0.45397 0.46073 0.47190 0.47548 0.48332 0.49729 0.49798 0.51459 0.52894 0.53398 0.54351 0.54575 0.57296 0.57838 0.59376 0.59877 0.61357 0.61806 0.62270 0.62593 0.63156 0.64132 0.64983 0.65091 0.65438 0.66205 0.66485 0.67047 0.67914 0.68285 0.69076 0.69615 0.69675 0.71001 0.71592 0.71950 0.73582 0.74494 0.75431 0.76209 0.77648 0.78270 0.79147 0.81044 0.82898 0.84124 0.85419 0.89065 0.91654 0.92281 0.96167 0.98853 1.03008 1.04697 1.06574 1.07152 1.08806 1.09580 1.13107 1.14967 1.17970 1.19046 1.19281 1.20072 1.21329 1.23062 1.23555 1.24843 1.26963 1.28540 1.29447 1.29838 1.30136 1.32332 1.35855 1.39711 1.45285 1.47558 1.48897 1.50051 1.52449 1.55467 1.56450 1.57234 1.61326 1.63205 1.64554 1.64917 1.65590 1.68154 1.69443 1.70282 1.71903 1.72311 1.72663 1.73395 1.74036 1.74433 1.75988 1.76577 1.77242 1.77515 1.78598 1.78963 1.80413 1.80999 1.82822 1.83558 1.83638 1.85256 1.85626 1.87743 1.88540 1.90196 1.91267 1.92463 1.93810 1.95212 1.96121 1.96681 1.97236 1.97945 1.99491 2.01164 2.02142 2.02546 2.05620 2.08668 2.09947 2.11497 2.12703 2.13495 2.15280 2.16756 2.17340 2.20983 2.21469 2.23357 2.25432 2.27203 2.28010 2.29264 2.29761 2.32618 2.33546 2.35477 2.38804 2.42198 2.43870 2.47046 2.47747 2.50169 2.51768 2.54978 2.56490 2.58058 2.61730 2.62390 2.62906 2.64472 2.65871 2.67459 2.70403 2.71032 2.71873 2.74221 2.77786 2.80690 2.84247 2.85326 2.86052 2.87118 2.89055 2.89518 2.92929 2.94547 2.97963 2.98560 3.00530 3.04380 3.05528 3.09227 3.11310 3.12442 3.14730 3.17443 3.24380 3.27166 3.30553 3.38882 3.50982 3.61132 3.65224 3.67685 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 -0.014607 0.049465 -0.008713 -0.017135 0.023269 0.001434 0.019419 -0.024112 0.025262 -0.010899 -0.012498 -0.010159 0.199204 -0.157192 -0.273529 0.022273 -0.150599 0.107879 0.141959 0.232923 0.017036 -0.004056 0.222376 0.016716 -0.009089 0.015000 -0.024718 0.012642 -0.002532 -0.387017 -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 0.007666 0.049465 -0.007279 -0.041247 0.012370 0.006921 0.015103 0.199204 -0.157192 -0.273529 -0.150599 0.120859 0.149585 0.223205 0.232486 -0.387017 -0.00000 159.141 9.381 132.981 -12.024 10.751 115.616 226.175 14.101 210.854 -19.661 25.846 190.425 -7.6867 -2.1956 -0.0002 0.0003 0.0005 4.0712 41.8288 54.0053 71.2074 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 41.8239 54.0044 71.2034 115.5991 132.8285 180.8985 253.7548 272.0346 308.4500 318.4491 378.9242 396.7641 419.9880 444.0045 486.9601 496.9127 531.6629 582.7651 604.4831 635.0175 688.3872 721.6585 724.5409 781.3308 823.2560 834.1968 865.0450 865.8329 887.9717 905.5552 937.8283 950.9218 995.6166 1003.1508 1005.5696 1018.4625 1023.3350 1030.3479 1049.6647 1057.2185 1076.7383 1105.0066 1132.6294 1149.7956 1167.8272 1172.3910 1196.9746 1199.6969 1209.7424 1222.5693 1262.7520 1280.8724 1311.3677 1322.3371 1330.5308 1351.9446 1365.4877 1373.2739 1376.9248 1387.3028 1420.6881 1446.4697 1467.2510 1475.4949 1485.6120 1489.0399 1533.4840 1642.4365 1667.0335 1952.7961 2956.0072 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