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 FTS # opt=(modredundant,ts,noeigen,gdiis,maxstep=15) 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:-.3453,.9263,-.8287;-1.5217,.1752,-.4816;-2.5329,.7277,.3443;-1.7017,-1.1409,-.9718;-3.6722,-.011,.6534;-2.4148,1.7505,.7054;-2.822,-1.8868,-.6196;-.941,-1.5669,-1.6304;-3.818,-1.3228,.1877;-4.4509,.4358,1.2765;-2.934,-2.9077,-.9927;-4.7078,-1.9017,.4455;.1028,2.1461,-.1976;-.4874,3.1606,.0598;1.4933,1.9926,.0681;.7408,.3151,-.8931;1.7098,.6394,.0644;2.9104,.1866,-.7207;1.4648,-.1194,1.3424;2.968,-1.344,-.7933;3.8004,.5729,-.1894;2.9025,.642,-1.723;1.606,-1.6254,1.0971;2.2351,.2052,2.0668;.4801,.1235,1.7685;3.9307,-1.6752,-1.2073;2.1668,-1.71,-1.4691;1.576,-2.1771,2.0469;.7627,-1.9805,.4719;2.8396,-1.9322,.4805; g16 Output=6_ts_r.log mem=64GB nprocshared=32 # opt=(modredundant,ts,noeigen,gdiis,maxstep=15) freq b3lyp def2svp em 1/5=1,8=15,11=1,18=120,19=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 1/5=1,8=15,11=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 1/5=1,8=15,11=1,18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required The following ModRedundant input section has been read: B 1 16 B B 16 17 B B 1 17 B 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 R33 1 1 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 16 17 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 1.4383 1.4447 1.2478 2.259 1.4177 1.4159 1.3926 1.0911 1.3913 1.0926 1.3996 1.0928 1.4006 1.0927 1.0924 1.2016 1.424 1.3704 1.4003 1.5043 1.5063 1.5334 1.1062 1.101 1.5323 1.1061 1.1001 1.0991 1.1102 1.409 1.0988 1.1082 1.4127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 2 2 2 13 13 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 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 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 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 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 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 23 126.1007 117.9401 125.6155 99.5631 69.6569 121.3669 120.3853 118.2456 120.4089 118.7444 120.8195 120.8689 118.8559 120.2744 120.5634 119.5147 119.9167 120.1734 119.8016 120.0113 119.6792 120.1965 120.1225 130.8533 107.0584 122.0544 105.0827 74.4542 123.9141 104.5641 96.963 115.1327 117.9994 97.2239 110.5418 114.8925 110.8018 106.6387 110.1765 109.9472 111.7185 107.3729 110.1397 107.132 111.2791 109.2136 111.1935 107.748 110.5823 109.3169 111.7477 107.662 107.1328 110.302 110.6465 109.5801 111.3333 107.8122 106.9763 110.4059 112.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 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 13 1 1 1 15 15 15 16 16 16 19 19 19 1 1 1 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 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 15 17 17 17 17 17 17 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 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 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 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 16 18 19 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 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 14.1381 -166.411 142.4183 -38.1308 103.7438 -76.8053 -49.3657 132.7685 175.3237 -2.5421 -169.2538 12.8805 -133.7795 116.0884 -18.2364 -13.2887 -123.4207 102.2545 179.1464 1.0275 -0.3159 -178.4348 178.6298 -1.0467 -1.9024 178.4211 1.9358 -178.8921 -179.9847 -0.8126 2.5083 -178.8399 -177.8197 0.8321 -1.3512 179.1339 179.48 -0.0348 -0.8678 178.6474 -179.5168 -0.0016 -20.9067 160.9979 13.0884 32.3239 133.6985 -85.4055 -85.8635 154.5047 38.2842 -173.4958 66.8725 -49.348 -72.2837 168.0846 51.8641 44.3792 -75.2526 168.5269 93.7079 -147.6168 -30.0763 173.6017 -67.7231 49.8175 63.3675 -177.9572 -60.4167 -45.4114 73.2639 -169.1956 -169.9023 71.735 -50.6544 -52.2744 -170.6372 66.9734 66.835 -51.5278 -173.9172 171.6805 -69.57 52.8559 54.2885 173.0381 -64.536 -64.4857 54.2638 176.6897 61.2721 -177.46 -60.5518 -62.5413 176.4605 59.4073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1091.0424857783 30 1.00e+00 60 F Berny optimization. saddle point Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00618 0.00323 0.00632 0.00961 0.01175 0.01417 0.01777 0.01914 0.02022 0.02041 0.02084 0.02087 0.02128 0.02141 0.02154 0.02181 0.02455 0.03039 0.03214 0.03885 0.04473 0.04560 0.04898 0.05093 0.05449 0.05794 0.06092 0.06303 0.07413 0.07460 0.07791 0.07992 0.09497 0.09731 0.10551 0.11202 0.11687 0.11760 0.12774 0.13921 0.15204 0.15986 0.15988 0.15995 0.15998 0.15999 0.16321 0.18212 0.21764 0.21976 0.22000 0.23468 0.24723 0.24902 0.27819 0.29153 0.30600 0.30981 0.32577 0.32789 0.32967 0.33017 0.33046 0.33576 0.33671 0.33784 0.33812 0.34495 0.34505 0.34509 0.34536 0.34692 0.37809 0.39895 0.40198 0.41111 0.41806 0.42476 0.44163 0.44619 0.45054 0.45987 0.46982 1.03847 R3 R4 D3 D4 R19 1 -0.54522 -0.33337 0.28641 0.27700 0.19169 D5 D7 D6 D14 D8 1 2 0.00030783 0.00000011 0.00000220 0.00000220 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 R33 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 A60 A61 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 D93 D94 D95 D96 2.71524 2.73951 2.87001 4.41465 2.68496 2.67958 2.62860 2.06283 2.62843 2.06375 2.64767 2.06453 2.64764 2.06429 2.06489 2.28192 2.59765 2.66617 2.24911 2.86471 2.86490 2.89238 2.08615 2.08080 2.89244 2.08480 2.08176 2.07765 2.09940 2.66670 2.07756 2.09891 2.66756 2.13249 1.90209 2.00493 1.62596 1.18572 2.13778 2.08051 2.06486 2.10286 2.07301 2.10651 2.10900 2.06405 2.11007 2.09719 2.09240 2.09344 2.09203 2.09628 2.09446 2.09855 2.09229 2.09231 2.18655 1.94387 2.15052 1.86768 1.26186 2.27838 1.90058 1.80758 1.95401 1.98926 1.82260 1.90890 1.96612 1.92366 1.87715 1.92185 1.92060 1.93900 1.88007 1.91572 1.88625 1.93445 1.91707 1.92969 1.87982 1.93311 1.91103 1.95228 1.87791 1.86642 1.92132 1.93386 1.91095 1.94868 1.87841 1.86630 1.92404 1.96479 0.22379 -2.92686 2.08396 -1.06669 1.59585 -1.55480 -1.21415 1.99759 3.06518 -0.00626 -3.06998 0.14177 -2.16757 2.29886 -0.24815 -0.13497 -1.95173 1.78444 3.12342 0.02463 -0.00919 -3.10798 3.10721 -0.02207 -0.04306 3.11084 0.04600 -3.11480 -3.13922 -0.01684 0.05810 -3.11452 -3.09613 0.01444 -0.03132 3.12001 3.12950 -0.00237 -0.02070 3.11116 -3.13130 0.00056 -0.22873 2.98131 0.13797 0.40732 2.36104 -1.66500 -1.67959 2.50973 0.46565 3.11947 1.02561 -1.01847 -1.21941 2.96990 0.92582 0.85030 -1.24357 2.99554 1.80148 -2.39122 -0.33510 -3.11175 -1.02126 1.03486 1.15780 -3.03490 -0.97878 -0.86070 1.22979 -2.99728 -3.00767 1.20732 -0.92737 -0.94025 -3.00844 1.14005 1.14035 -0.92784 -3.06254 3.03007 -1.18390 0.95178 0.95850 3.02772 -1.11979 -1.11372 0.95550 3.09118 1.05500 -3.10893 -1.07380 -1.06898 3.09626 1.05917 0.00001 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 -0.00001 -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 -0.00001 -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 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-0.00010 -0.00010 -0.00010 -0.00011 -0.00013 -0.00015 2.71527 2.73955 2.87111 4.41543 2.68496 2.67959 2.62859 2.06283 2.62844 2.06375 2.64768 2.06453 2.64762 2.06429 2.06489 2.28193 2.59754 2.66630 2.24877 2.86474 2.86487 2.89241 2.08614 2.08081 2.89245 2.08479 2.08177 2.07765 2.09939 2.66673 2.07756 2.09891 2.66757 2.13226 1.90175 2.00464 1.62573 1.18559 2.13787 2.08043 2.06486 2.10285 2.07302 2.10650 2.10901 2.06403 2.11008 2.09719 2.09241 2.09343 2.09202 2.09628 2.09447 2.09856 2.09228 2.09231 2.18637 1.94406 2.15052 1.86785 1.26168 2.27819 1.90099 1.80770 1.95395 1.98921 1.82265 1.90893 1.96607 1.92365 1.87720 1.92183 1.92060 1.93897 1.88009 1.91563 1.88628 1.93447 1.91698 1.92980 1.87983 1.93311 1.91102 1.95230 1.87792 1.86641 1.92130 1.93391 1.91096 1.94860 1.87841 1.86633 1.92404 1.96480 0.22376 -2.92677 2.08325 -1.06729 1.59542 -1.55512 -1.21466 1.99710 3.06534 -0.00609 -3.07011 0.14164 -2.16719 2.29944 -0.24795 -0.13484 -1.95139 1.78440 3.12357 0.02482 -0.00916 -3.10790 3.10703 -0.02221 -0.04313 3.11081 0.04603 -3.11479 -3.13924 -0.01687 0.05814 -3.11450 -3.09612 0.01442 -0.03138 3.11997 3.12945 -0.00238 -0.02068 3.11116 -3.13125 0.00058 -0.22855 2.98151 0.13784 0.40686 2.36067 -1.66553 -1.67998 2.50931 0.46519 3.11943 1.02553 -1.01859 -1.21933 2.96996 0.92584 0.85042 -1.24348 2.99559 1.80139 -2.39146 -0.33529 -3.11189 -1.02155 1.03462 1.15753 -3.03531 -0.97914 -0.86102 1.22933 -2.99769 -3.00756 1.20742 -0.92726 -0.94009 -3.00829 1.14021 1.14052 -0.92768 -3.06236 3.03040 -1.18354 0.95209 0.95890 3.02815 -1.11940 -1.11335 0.95590 3.09154 1.05490 -3.10902 -1.07390 -1.06909 3.09612 1.05902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001162 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.872123e-10 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 R33 1 1 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 16 17 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 1.4368 1.4497 1.5187 2.3361 1.4208 1.418 1.391 1.0916 1.3909 1.0921 1.4011 1.0925 1.4011 1.0924 1.0927 1.2075 1.3746 1.4109 1.1902 1.5159 1.516 1.5306 1.1039 1.1011 1.5306 1.1032 1.1016 1.0994 1.111 1.4112 1.0994 1.1107 1.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 2 2 2 13 13 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 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 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 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 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 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 23 122.1829 108.9815 114.8739 93.1606 67.9369 122.4856 119.2044 118.308 120.4848 118.775 120.6941 120.8366 118.2613 120.8983 120.1599 119.8858 119.9451 119.8648 120.1077 120.0036 120.2379 119.8791 119.8806 125.2803 111.3758 123.2158 107.0099 72.2992 130.5414 108.8952 103.5669 111.9565 113.976 104.4274 109.3721 112.6501 110.2178 107.5529 110.1141 110.0423 111.0968 107.7201 109.7628 108.0742 110.8357 109.8401 110.5632 107.7055 110.7591 109.4937 111.8573 107.5963 106.9381 110.0837 110.8022 109.4893 111.6512 107.625 106.9311 110.2395 112.5744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 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 13 1 1 1 15 15 15 16 16 16 19 19 19 1 1 1 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 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 15 17 17 17 17 17 17 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 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 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 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 16 18 19 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 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 12.8222 -167.6969 119.4021 -61.1169 91.4355 -89.0836 -69.5657 114.4537 175.622 -0.3586 -175.8967 8.1228 -124.1925 131.7152 -14.2181 -7.7334 -111.8257 102.241 178.959 1.4112 -0.5264 -178.0741 178.0301 -1.2645 -2.4672 178.2382 2.6355 -178.4651 -179.8641 -0.9648 3.3289 -178.4488 -177.3952 0.8271 -1.7945 178.7632 179.3069 -0.1355 -1.1859 178.2564 -179.4101 0.0323 -13.1053 170.8165 7.9054 23.338 135.2777 -95.3973 -96.2332 143.797 26.68 178.7328 58.7629 -58.3541 -69.8673 170.1628 53.0459 48.7188 -71.251 171.632 103.2171 -137.0069 -19.1998 -178.29 -58.514 59.2931 66.3371 -173.8869 -56.0798 -49.3145 70.4615 -171.7314 -172.327 69.1745 -53.1345 -53.8726 -172.3711 65.3198 65.3371 -53.1614 -175.4705 173.61 -67.8325 54.5329 54.9178 173.4753 -64.1593 -63.8115 54.746 177.1114 60.4471 -178.1285 -61.5241 -61.2481 177.4025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 1 6 1 6 1 1 1 6 8 8 1 6 6 6 6 1 1 6 1 1 1 1 1 1 8 0.024478314 -0.006884737 0.006711399 0.000209834 0.000371366 -0.000081123 0.000005143 0.000002362 0.000021551 0.000011751 -0.000054826 0.000009656 -0.000049721 -0.000042580 0.000025302 -0.000023917 0.000023695 0.000018925 0.000036755 -0.000053225 -0.000049408 0.000047689 -0.000031887 -0.000041427 -0.000098119 0.000015334 0.000060925 -0.000011744 0.000015232 0.000001593 0.000000083 -0.000014544 -0.000005237 0.000005843 0.000007889 0.000003232 -0.000492468 -0.000244320 -0.000269437 0.000034458 -0.000013967 0.000052161 0.000418149 0.000011087 0.000105583 -0.020666092 0.000314597 -0.011959438 -0.003809961 0.006800188 0.005401727 -0.000097369 -0.000088535 -0.000072420 0.000029099 -0.000199405 0.000093678 0.000049409 0.000004176 0.000138311 -0.000028748 -0.000006293 0.000057810 0.000032322 0.000042510 -0.000117148 -0.000130235 0.000078181 0.000047746 0.000012088 0.000026384 -0.000000711 0.000009184 -0.000062298 0.000002990 0.000008468 0.000007844 -0.000032468 -0.000046030 -0.000062917 -0.000002786 -0.000012666 0.000031284 0.000030025 0.000007691 -0.000031281 0.000003830 0.000070791 0.000038686 -0.000154839 0.024478314 0.003876936 8 -728.893898075 PT8998.300S 2026-04-15T22:27:22.000 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 -0.088374 -0.008470 0.007090 0.011960 0.026957 0.003856 0.017352 -0.021883 0.024340 -0.010602 -0.013437 -0.010834 0.207507 -0.195254 -0.270771 0.015400 -0.109907 0.083759 0.120625 0.214514 0.040838 0.030051 0.217428 0.033570 0.026473 0.020779 -0.002021 0.019590 -0.005425 -0.385115 -0.00000 -19.17487 -19.14690 -19.11426 -10.30487 -10.27788 -10.24999 -10.24969 -10.22405 -10.22245 -10.22069 -10.21717 -10.21576 -10.21468 -10.21362 -10.20726 -10.20602 -1.09567 -1.04443 -1.01165 -0.87500 -0.81583 -0.79378 -0.77967 -0.76269 -0.71200 -0.66573 -0.65895 -0.62503 -0.61946 -0.58549 -0.56573 -0.54171 -0.50956 -0.49861 -0.49592 -0.48262 -0.47495 -0.47033 -0.45712 -0.45217 -0.44499 -0.42799 -0.42620 -0.40936 -0.39934 -0.39485 -0.38520 -0.37861 -0.36745 -0.36451 -0.35994 -0.32358 -0.30322 -0.29919 -0.28236 -0.28030 -0.27256 -0.21594 -0.11302 -0.03288 -0.00616 0.03031 0.04676 0.05400 0.06626 0.07640 0.09049 0.09905 0.10710 0.11502 0.11655 0.12076 0.13099 0.13408 0.13716 0.14590 0.14697 0.16640 0.17059 0.20961 0.21987 0.22160 0.22791 0.24074 0.24488 0.25694 0.26903 0.28748 0.29016 0.33492 0.34075 0.35619 0.36913 0.38279 0.40080 0.40982 0.42727 0.43343 0.44097 0.44416 0.44982 0.45159 0.45506 0.47149 0.47339 0.48179 0.49261 0.50091 0.51871 0.52690 0.53662 0.55499 0.56043 0.56530 0.57935 0.59350 0.59910 0.60493 0.61388 0.61908 0.62043 0.62576 0.63210 0.63734 0.64420 0.64509 0.65531 0.65986 0.66317 0.66995 0.67646 0.68232 0.68698 0.68845 0.70247 0.71043 0.71363 0.72074 0.73556 0.74626 0.75262 0.76191 0.78810 0.80559 0.81029 0.82649 0.86556 0.86988 0.89181 0.91088 0.93947 0.94679 0.97975 1.03185 1.04914 1.05449 1.07560 1.09713 1.11802 1.12813 1.15764 1.16046 1.18334 1.19350 1.21586 1.22548 1.23630 1.24399 1.25363 1.26059 1.27524 1.28844 1.29629 1.29944 1.32655 1.35348 1.40546 1.47328 1.47821 1.49389 1.51310 1.54724 1.55383 1.56351 1.60902 1.62449 1.63075 1.63774 1.66487 1.67255 1.68577 1.70017 1.70628 1.70738 1.71960 1.72531 1.73272 1.74119 1.74561 1.74914 1.75066 1.76006 1.76628 1.77609 1.79484 1.80219 1.81387 1.82930 1.83386 1.83965 1.85007 1.85852 1.86717 1.87581 1.88432 1.90608 1.92198 1.93143 1.94760 1.94910 1.95829 1.97464 1.98465 2.00038 2.01052 2.02112 2.02826 2.04638 2.05819 2.08736 2.11340 2.11565 2.12594 2.14022 2.15699 2.16912 2.19978 2.21409 2.24011 2.26643 2.27332 2.28705 2.29201 2.31114 2.32891 2.35823 2.36587 2.40108 2.41706 2.45392 2.47048 2.50431 2.52093 2.52884 2.56520 2.59349 2.59927 2.61448 2.62834 2.63315 2.67372 2.67933 2.69690 2.70501 2.71702 2.72282 2.73827 2.77753 2.83196 2.83796 2.85094 2.86686 2.87058 2.88749 2.90061 2.93810 2.96970 3.01301 3.01606 3.04049 3.05198 3.07026 3.10237 3.11523 3.14697 3.21112 3.22543 3.28413 3.30370 3.36524 3.50609 3.59553 3.65149 3.66455 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 -0.086919 -0.086821 0.047109 0.048181 0.023195 0.014523 0.019635 -0.009352 0.036760 -0.003886 -0.004781 -0.000511 0.203268 -0.213840 -0.274964 0.025640 -0.040187 0.074735 0.089115 0.212570 0.026345 0.022036 0.220540 0.024672 0.009851 0.017940 -0.011329 0.016151 -0.014223 -0.385455 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7805 -4.7498 0.4235 4.8320 -85.4460 -109.2071 -92.3696 8.2842 -6.5914 2.8734 10.2283 -13.5329 3.3046 8.2842 -6.5914 2.8734 -4.3615 -46.0428 14.1279 -9.0739 0.0411 2.4779 9.6280 -3.7413 -4.1271 -2.3656 -2968.9223 -1516.8831 -471.3668 96.8018 -119.9799 53.9060 2.0868 -1.0355 11.5522 -754.5577 -575.7190 -289.8219 27.1790 -3.1007 -8.6051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -728.8938981 3.882E-9 7.642E-6 7.8997163,-9.7316018,1.8318855,5.1491651,-5.4337504,3.5762152 C01 [X(C13H14O3)] -0.3543428 -1.8315407 0.366034 0.000019929 0.000004552 -0.000025067 -0.000009497 -0.000000632 0.000007351 0.000003577 -0.000001885 0.000001137 0.000003218 0.000000855 0.000000728 0.000000928 0.000001090 -0.000002678 -0.000001746 0.000000691 -0.000001229 -0.000001728 -0.000000982 0.000004373 -0.000001192 0.000000492 -0.000000385 0.000001019 -0.000003334 -0.000001744 0.000000198 -0.000000038 0.000000215 -0.000000317 0.000000419 -0.000001340 0.000000081 0.000000284 0.000000320 -0.000000444 0.000012606 0.000008858 0.000002085 -0.000007404 0.000002774 -0.000005439 0.000003810 -0.000008479 -0.000002966 -0.000007291 -0.000014212 -0.000012591 -0.000000069 0.000051628 -0.000005211 -0.000003016 -0.000013100 0.000004744 0.000002734 -0.000002856 0.000001173 -0.000000198 -0.000005837 0.000000950 0.000001511 -0.000002735 -0.000002244 -0.000000531 -0.000001161 -0.000003556 -0.000004383 0.000000132 0.000004959 -0.000005073 -0.000002633 0.000001119 0.000005785 0.000003781 0.000000678 0.000000046 0.000001589 0.000001172 0.000000357 0.000000331 -0.000002139 -0.000002371 -0.000001486 0.000001289 0.000000797 -0.000001183 0.000001951 0.000001180 0.000002910 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:-.4661,.9652,-1.1113;-1.5855,.2242,-.599;-2.4214,.7228,.4361;-1.8819,-1.0491,-1.148;-3.5074,-.0209,.886;-2.2194,1.7157,.8423;-2.9323,-1.8131,-.6504;-1.2567,-1.4189,-1.9635;-3.7546,-1.2953,.359;-4.1584,.3828,1.6649;-3.1343,-2.8032,-1.0652;-4.5972,-1.8838,.7301;.0561,2.1385,-.4387;-.5074,3.2031,-.355;1.3309,1.9225,.0281;.8036,.1644,-.8808;1.5681,.5337,-.0467;2.9352,.2223,-.6229;1.2972,-.208,1.2475;3.1628,-1.2909,-.6567;3.6875,.7037,.026;3.0308,.6601,-1.6287;1.6248,-1.6928,1.0714;1.9397,.2266,2.032;.2496,-.0776,1.562;4.1985,-1.5228,-.9438;2.4933,-1.7496,-1.4153;1.5434,-2.2268,2.0289;.8982,-2.1516,.3676;2.9434,-1.8835,.605; 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:-.4661,.9652,-1.1113;-1.5855,.2242,-.599;-2.4214,.7228,.4361;-1.8819,-1.0491,-1.148;-3.5074,-.0209,.886;-2.2194,1.7157,.8423;-2.9323,-1.8131,-.6504;-1.2567,-1.4189,-1.9635;-3.7546,-1.2953,.359;-4.1584,.3828,1.6649;-3.1343,-2.8032,-1.0652;-4.5972,-1.8838,.7301;.0561,2.1385,-.4387;-.5074,3.2031,-.355;1.3309,1.9225,.0281;.8036,.1644,-.8808;1.5681,.5337,-.0467;2.9352,.2223,-.6229;1.2972,-.208,1.2475;3.1628,-1.2909,-.6567;3.6875,.7037,.026;3.0308,.6601,-1.6287;1.6248,-1.6928,1.0714;1.9397,.2266,2.032;.2496,-.0776,1.562;4.1985,-1.5228,-.9438;2.4933,-1.7496,-1.4153;1.5434,-2.2268,2.0289;.8982,-2.1516,.3676;2.9434,-1.8835,.605; 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 R33 1 1 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 16 17 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 1.4368 1.4497 1.5187 2.3361 1.4208 1.418 1.391 1.0916 1.3909 1.0921 1.4011 1.0925 1.4011 1.0924 1.0927 1.2075 1.3746 1.4109 1.1902 1.5159 1.516 1.5306 1.1039 1.1011 1.5306 1.1032 1.1016 1.0994 1.111 1.4112 1.0994 1.1107 1.4116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A60 A61 2 2 2 13 13 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 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 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 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 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 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 23 122.1829 108.9815 114.8739 93.1606 67.9369 122.4856 119.2044 118.308 120.4848 118.775 120.6941 120.8366 118.2613 120.8983 120.1599 119.8858 119.9451 119.8648 120.1077 120.0036 120.2379 119.8791 119.8806 125.2803 111.3758 123.2158 107.0099 72.2992 130.5414 108.8952 103.5669 111.9565 113.976 104.4274 109.3721 112.6501 110.2178 107.5529 110.1141 110.0423 111.0968 107.7201 109.7628 108.0742 110.8357 109.8401 110.5632 107.7055 110.7591 109.4937 111.8573 107.5963 106.9381 110.0837 110.8022 109.4893 111.6512 107.625 106.9311 110.2395 112.5744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 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 13 1 1 1 15 15 15 16 16 16 19 19 19 1 1 1 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 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 15 17 17 17 17 17 17 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 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 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 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 16 18 19 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 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 12.8222 -167.6969 119.4021 -61.1169 91.4355 -89.0836 -69.5657 114.4537 175.622 -0.3586 -175.8967 8.1228 -124.1925 131.7152 -14.2181 -7.7334 -111.8257 102.241 178.959 1.4112 -0.5264 -178.0741 178.0301 -1.2645 -2.4672 178.2382 2.6355 -178.4651 -179.8641 -0.9648 3.3289 -178.4488 -177.3952 0.8271 -1.7945 178.7632 179.3069 -0.1355 -1.1859 178.2564 -179.4101 0.0323 -13.1053 170.8165 7.9054 23.338 135.2777 -95.3973 -96.2332 143.797 26.68 178.7328 58.7629 -58.3541 -69.8673 170.1628 53.0459 48.7188 -71.251 171.632 103.2171 -137.0069 -19.1998 -178.29 -58.514 59.2931 66.3371 -173.8869 -56.0798 -49.3145 70.4615 -171.7314 -172.327 69.1745 -53.1345 -53.8726 -172.3711 65.3198 65.3371 -53.1614 -175.4705 173.61 -67.8325 54.5329 54.9178 173.4753 -64.1593 -63.8115 54.746 177.1114 60.4471 -178.1285 -61.5241 -61.2481 177.4025 60.686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00812 0.00319 0.00405 0.00435 0.00807 0.00970 0.01305 0.01711 0.01766 0.01778 0.01919 0.02158 0.02266 0.02414 0.02493 0.02652 0.02782 0.02889 0.02940 0.03117 0.03210 0.03397 0.03594 0.04286 0.04454 0.04524 0.04922 0.05268 0.05491 0.05760 0.05897 0.06305 0.06819 0.07815 0.08361 0.10169 0.10413 0.10661 0.10784 0.11166 0.11384 0.11725 0.12206 0.12446 0.12620 0.14540 0.16291 0.17827 0.18926 0.19301 0.19526 0.19678 0.21019 0.22577 0.24858 0.25307 0.26767 0.27306 0.28046 0.29033 0.29791 0.30359 0.30435 0.31713 0.33092 0.33195 0.33396 0.33732 0.33825 0.33939 0.34303 0.35818 0.35917 0.36025 0.36042 0.36127 0.36294 0.36551 0.41952 0.43486 0.45635 0.47112 0.51677 0.87595 R3 R4 R19 D3 D4 1 -0.64730 -0.36377 0.21638 0.18648 0.18271 D14 D7 D51 A4 D50 Angle between quadratic step and forces= 64.23 degrees. 1 2 0.00025214 0.00000010 0.00000006 0.00000002 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 R33 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 A60 A61 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 D93 D94 D95 D96 2.71524 2.73951 2.87001 4.41465 2.68496 2.67958 2.62860 2.06283 2.62843 2.06375 2.64767 2.06453 2.64764 2.06429 2.06489 2.28192 2.59765 2.66617 2.24911 2.86471 2.86490 2.89238 2.08615 2.08080 2.89244 2.08480 2.08176 2.07765 2.09940 2.66670 2.07756 2.09891 2.66756 2.13249 1.90209 2.00493 1.62596 1.18572 2.13778 2.08051 2.06486 2.10286 2.07301 2.10651 2.10900 2.06405 2.11007 2.09719 2.09240 2.09344 2.09203 2.09628 2.09446 2.09855 2.09229 2.09231 2.18655 1.94387 2.15052 1.86768 1.26186 2.27838 1.90058 1.80758 1.95401 1.98926 1.82260 1.90890 1.96612 1.92366 1.87715 1.92185 1.92060 1.93900 1.88007 1.91572 1.88625 1.93445 1.91707 1.92969 1.87982 1.93311 1.91103 1.95228 1.87791 1.86642 1.92132 1.93386 1.91095 1.94868 1.87841 1.86630 1.92404 1.96479 0.22379 -2.92686 2.08396 -1.06669 1.59585 -1.55480 -1.21415 1.99759 3.06518 -0.00626 -3.06998 0.14177 -2.16757 2.29886 -0.24815 -0.13497 -1.95173 1.78444 3.12342 0.02463 -0.00919 -3.10798 3.10721 -0.02207 -0.04306 3.11084 0.04600 -3.11480 -3.13922 -0.01684 0.05810 -3.11452 -3.09613 0.01444 -0.03132 3.12001 3.12950 -0.00237 -0.02070 3.11116 -3.13130 0.00056 -0.22873 2.98131 0.13797 0.40732 2.36104 -1.66500 -1.67959 2.50973 0.46565 3.11947 1.02561 -1.01847 -1.21941 2.96990 0.92582 0.85030 -1.24357 2.99554 1.80148 -2.39122 -0.33510 -3.11175 -1.02126 1.03486 1.15780 -3.03490 -0.97878 -0.86070 1.22979 -2.99728 -3.00767 1.20732 -0.92737 -0.94025 -3.00844 1.14005 1.14035 -0.92784 -3.06254 3.03007 -1.18390 0.95178 0.95850 3.02772 -1.11979 -1.11372 0.95550 3.09118 1.05500 -3.10893 -1.07380 -1.06898 3.09626 1.05917 0.00001 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 -0.00001 -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 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00081 0.00055 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00009 0.00008 -0.00028 0.00004 -0.00006 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00021 -0.00037 -0.00025 -0.00014 -0.00011 0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00013 0.00012 0.00000 0.00012 -0.00013 -0.00042 0.00047 0.00014 -0.00003 0.00001 -0.00019 0.00003 0.00003 -0.00001 0.00008 -0.00006 0.00004 -0.00005 -0.00000 -0.00010 0.00003 -0.00001 -0.00009 0.00013 0.00002 -0.00000 -0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00009 0.00000 0.00002 0.00001 0.00001 0.00022 0.00034 -0.00036 -0.00024 -0.00012 0.00001 -0.00036 -0.00033 0.00027 0.00030 -0.00005 -0.00003 0.00025 0.00034 0.00013 0.00004 0.00013 -0.00008 0.00016 0.00019 0.00004 0.00007 -0.00019 -0.00016 -0.00007 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00004 0.00002 0.00002 0.00006 -0.00003 -0.00037 -0.00052 -0.00050 -0.00034 -0.00044 -0.00045 -0.00001 -0.00010 -0.00011 0.00004 -0.00005 -0.00006 -0.00002 -0.00011 -0.00013 -0.00026 -0.00040 -0.00036 -0.00022 -0.00036 -0.00032 -0.00042 -0.00056 -0.00052 -0.00023 -0.00037 -0.00032 0.00023 0.00022 0.00022 0.00035 0.00034 0.00034 0.00034 0.00034 0.00034 0.00030 0.00034 0.00030 0.00037 0.00041 0.00037 0.00031 0.00035 0.00032 -0.00009 -0.00009 -0.00010 -0.00017 -0.00019 -0.00020 0.00005 0.00005 0.00081 0.00055 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00009 0.00008 -0.00028 0.00004 -0.00006 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00021 -0.00037 -0.00025 -0.00014 -0.00011 0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00013 0.00012 0.00000 0.00012 -0.00013 -0.00042 0.00047 0.00014 -0.00003 0.00001 -0.00019 0.00003 0.00003 -0.00001 0.00008 -0.00006 0.00004 -0.00005 -0.00000 -0.00010 0.00003 -0.00001 -0.00009 0.00013 0.00002 -0.00000 -0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00009 0.00000 0.00002 0.00001 0.00001 0.00022 0.00034 -0.00036 -0.00024 -0.00012 0.00001 -0.00036 -0.00033 0.00027 0.00030 -0.00005 -0.00003 0.00025 0.00034 0.00013 0.00004 0.00013 -0.00008 0.00016 0.00019 0.00004 0.00007 -0.00019 -0.00016 -0.00007 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00004 0.00002 0.00002 0.00006 -0.00003 -0.00037 -0.00052 -0.00050 -0.00034 -0.00044 -0.00045 -0.00001 -0.00010 -0.00011 0.00004 -0.00005 -0.00006 -0.00002 -0.00011 -0.00013 -0.00026 -0.00040 -0.00036 -0.00022 -0.00036 -0.00032 -0.00042 -0.00056 -0.00052 -0.00023 -0.00037 -0.00032 0.00023 0.00022 0.00022 0.00035 0.00034 0.00034 0.00034 0.00034 0.00034 0.00030 0.00034 0.00030 0.00037 0.00041 0.00037 0.00031 0.00035 0.00032 -0.00009 -0.00009 -0.00010 -0.00017 -0.00019 -0.00020 2.71528 2.73956 2.87082 4.41520 2.68496 2.67958 2.62859 2.06283 2.62844 2.06375 2.64768 2.06453 2.64763 2.06429 2.06489 2.28192 2.59756 2.66625 2.24883 2.86475 2.86485 2.89240 2.08615 2.08081 2.89245 2.08479 2.08177 2.07765 2.09939 2.66672 2.07756 2.09891 2.66757 2.13228 1.90171 2.00468 1.62581 1.18562 2.13785 2.08044 2.06487 2.10285 2.07302 2.10651 2.10900 2.06404 2.11008 2.09719 2.09240 2.09343 2.09203 2.09627 2.09447 2.09855 2.09228 2.09232 2.18643 1.94400 2.15052 1.86779 1.26173 2.27795 1.90105 1.80772 1.95398 1.98927 1.82242 1.90893 1.96614 1.92365 1.87723 1.92179 1.92064 1.93896 1.88007 1.91562 1.88628 1.93444 1.91698 1.92982 1.87984 1.93311 1.91102 1.95231 1.87792 1.86640 1.92131 1.93391 1.91097 1.94859 1.87841 1.86632 1.92405 1.96480 0.22401 -2.92652 2.08360 -1.06693 1.59573 -1.55480 -1.21451 1.99726 3.06546 -0.00596 -3.07003 0.14174 -2.16732 2.29920 -0.24803 -0.13494 -1.95160 1.78436 3.12359 0.02482 -0.00915 -3.10791 3.10702 -0.02223 -0.04313 3.11080 0.04602 -3.11480 -3.13923 -0.01687 0.05815 -3.11450 -3.09611 0.01443 -0.03137 3.11998 3.12947 -0.00238 -0.02068 3.11116 -3.13125 0.00059 -0.22871 2.98137 0.13794 0.40696 2.36052 -1.66550 -1.67993 2.50929 0.46521 3.11947 1.02550 -1.01858 -1.21937 2.96985 0.92576 0.85028 -1.24368 2.99542 1.80122 -2.39162 -0.33546 -3.11197 -1.02162 1.03454 1.15738 -3.03546 -0.97929 -0.86093 1.22942 -2.99760 -3.00744 1.20755 -0.92715 -0.93991 -3.00810 1.14039 1.14069 -0.92750 -3.06220 3.03037 -1.18356 0.95208 0.95887 3.02813 -1.11942 -1.11341 0.95585 3.09149 1.05491 -3.10902 -1.07390 -1.06915 3.09607 1.05897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001275 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.621340e-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 R33 1 1 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 16 17 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 1.4368 1.4497 1.5187 2.3361 1.4208 1.418 1.391 1.0916 1.3909 1.0921 1.4011 1.0925 1.4011 1.0924 1.0927 1.2075 1.3746 1.4109 1.1902 1.5159 1.516 1.5306 1.1039 1.1011 1.5306 1.1032 1.1016 1.0994 1.111 1.4112 1.0994 1.1107 1.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 2 2 2 13 13 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 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 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 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 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 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 23 122.1829 108.9815 114.8739 93.1606 67.9369 122.4856 119.2044 118.308 120.4848 118.775 120.6941 120.8366 118.2613 120.8983 120.1599 119.8858 119.9451 119.8648 120.1077 120.0036 120.2379 119.8791 119.8806 125.2803 111.3758 123.2158 107.0099 72.2992 130.5414 108.8952 103.5669 111.9565 113.976 104.4274 109.3721 112.6501 110.2178 107.5529 110.1141 110.0423 111.0968 107.7201 109.7628 108.0742 110.8357 109.8401 110.5632 107.7055 110.7591 109.4937 111.8573 107.5963 106.9381 110.0837 110.8022 109.4893 111.6512 107.625 106.9311 110.2395 112.5744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 13 13 16 16 17 17 2 2 16 16 17 17 2 2 2 13 13 13 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 13 1 1 1 15 15 15 16 16 16 19 19 19 1 1 1 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 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 15 17 17 17 17 17 17 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 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 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 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 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 16 18 19 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 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 12.8222 -167.6969 119.4021 -61.1169 91.4355 -89.0836 -69.5657 114.4537 175.622 -0.3586 -175.8967 8.1228 -124.1925 131.7152 -14.2181 -7.7334 -111.8257 102.241 178.959 1.4112 -0.5264 -178.0741 178.0301 -1.2645 -2.4672 178.2382 2.6355 -178.4651 -179.8641 -0.9648 3.3289 -178.4488 -177.3952 0.8271 -1.7945 178.7632 179.3069 -0.1355 -1.1859 178.2564 -179.4101 0.0323 -13.1053 170.8165 7.9054 23.338 135.2777 -95.3973 -96.2332 143.797 26.68 178.7328 58.7629 -58.3541 -69.8673 170.1628 53.0459 48.7188 -71.251 171.632 103.2171 -137.0069 -19.1998 -178.29 -58.514 59.2931 66.3371 -173.8869 -56.0798 -49.3145 70.4615 -171.7314 -172.327 69.1745 -53.1345 -53.8726 -172.3711 65.3198 65.3371 -53.1614 -175.4705 173.61 -67.8325 54.5329 54.9178 173.4753 -64.1593 -63.8115 54.746 177.1114 60.4471 -178.1285 -61.5241 -61.2481 177.4025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1088.5879475429 30 30 30 1.00e+00 60 F 0.000000 1.436842 0.000000 2.505228 1.420820 0.000000 2.462392 1.417973 2.437242 0.000000 3.769699 2.441072 1.390993 2.799366 0.000000 2.730082 2.168760 1.091605 3.423335 2.162551 0.000000 3.743468 2.442785 2.805773 1.390905 2.429641 3.897271 0.000000 2.652410 2.160965 3.420740 1.092091 3.890947 4.315627 2.165026 0.000000 4.252709 2.816302 2.419962 2.416277 1.401086 3.414192 1.401069 3.412983 0.000000 4.656111 3.430787 2.154724 3.891702 1.092501 2.492638 3.418478 4.983114 2.164427 0.000000 4.617634 3.432441 3.898123 2.156906 3.418770 4.989642 1.092377 2.499727 2.164936 4.318979 0.000000 5.345363 3.908995 3.408056 3.405347 2.163880 4.315426 2.163882 4.316263 1.092693 2.490779 2.491692 0.000000 1.449685 2.526851 2.984531 3.797335 4.372208 2.645280 4.958870 4.086958 5.191206 5.026917 5.915383 6.260809 0.000000 2.362603 3.177379 3.231275 4.538694 4.575377 2.564498 5.579426 4.950935 5.593735 5.036268 6.594048 6.616667 1.207539 0.000000 2.333196 3.432613 3.960484 4.531643 5.284126 3.648323 5.708758 4.671922 6.027112 5.931502 6.592869 7.079741 1.374615 2.272947 0.000000 1.518745 2.406382 3.527931 2.959031 4.662639 3.809670 4.233247 2.814934 4.944141 5.581185 4.934345 5.996491 2.156606 3.350972 2.048148 0.000000 2.336130 3.216486 4.022984 3.952268 5.190151 4.065960 5.111269 3.932687 5.642722 5.978704 5.855313 6.667644 2.239386 3.395382 1.410879 1.190177 0.000000 3.515595 4.520762 5.483141 5.009661 6.621399 5.562961 6.210565 4.697095 6.929675 7.455155 6.796198 7.937418 3.463306 4.561651 2.426531 2.147940 1.515937 0.000000 3.170133 3.450581 3.918262 4.068490 4.821855 4.028842 4.905808 4.277751 5.243327 5.503415 5.632245 6.149769 3.144769 4.178622 2.455056 2.216285 1.516041 2.523202 0.000000 4.297200 4.984528 6.035936 5.074362 6.963106 6.344653 6.117460 4.610459 6.991586 7.860793 6.489062 7.905201 4.632422 5.810152 3.761714 2.781029 2.498895 1.530583 2.877329 0.000000 4.314424 5.331503 6.122648 5.955554 7.282248 6.048278 7.114294 5.736571 7.713064 8.021694 7.747639 8.707825 3.932075 4.897930 2.653101 3.070821 2.127480 1.103943 2.834915 2.172446 0.000000 3.548181 4.749826 5.830441 5.223736 7.038169 5.897862 6.529369 4.776720 7.335957 7.912666 7.093713 8.379823 3.528537 4.539686 2.688558 2.401205 2.158373 1.101115 3.468668 2.183667 1.780758 0.000000 4.025010 4.095219 4.754981 4.199582 5.400828 5.142744 4.872943 4.193826 5.440859 6.172998 5.333554 6.234205 4.406727 5.527276 3.774255 2.816789 2.492065 2.873211 1.530614 2.348063 3.330271 3.847517 0.000000 4.026610 4.398750 4.670301 5.132664 5.571834 4.574998 5.923813 5.374799 6.126979 6.111137 6.672183 6.991346 3.647902 4.532743 2.694877 3.127114 2.133846 2.835431 1.103227 3.320861 2.703093 3.844413 2.169356 0.000000 2.957392 2.851057 3.007013 3.582057 3.817731 3.135225 4.246273 4.061671 4.354695 4.433160 5.077611 5.238811 2.991845 3.874425 2.742753 2.516496 2.167954 3.475132 1.101620 3.857728 3.845685 4.296574 2.177347 1.780422 0.000000 5.289326 6.051900 7.125268 6.102222 8.061299 7.407224 7.142706 5.550635 8.062266 8.959618 7.444710 8.960768 5.551491 6.695286 4.586675 3.791580 3.457340 2.178156 3.866224 1.099446 2.481702 2.568573 3.273180 4.125311 4.895087 0.000000 4.027518 4.604214 5.804681 4.438947 6.655253 6.270096 5.479579 3.804229 6.510755 7.634133 5.736023 7.409091 4.691542 5.887128 4.113249 2.608510 2.818280 2.170661 3.301126 1.110955 3.085795 2.478154 2.634555 4.011965 4.085874 1.783676 0.000000 4.907948 4.764811 5.191983 4.817898 5.628793 5.577661 5.232717 4.942910 5.632501 6.281227 5.637964 6.285780 5.230354 6.274819 4.611428 3.838151 3.453837 3.868766 2.178689 3.272761 4.146886 4.891289 1.099397 2.485244 2.551717 4.047447 3.604464 0.000000 3.709849 3.570383 4.391643 3.352833 4.921206 4.990063 3.977895 3.257991 4.730953 5.803107 4.328840 5.513830 4.445630 5.583100 4.111029 2.632713 2.798390 3.281116 2.170437 2.630301 4.006149 4.054467 1.110694 3.083942 2.479699 3.606488 2.425768 1.783753 0.000000 4.762964 5.138407 5.966759 5.201247 6.720224 6.298008 6.008741 4.945122 6.728280 7.529657 6.369802 7.541612 5.059812 6.221222 4.173538 3.313667 2.856403 2.437680 2.435114 1.411156 2.753604 3.386297 1.411611 2.737922 3.381414 2.025872 2.074193 2.026136 2.076315 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:-.4769,1.0587,-.967;-1.5761,.2387,-.5381;-2.4221,.6016,.5441;-1.8413,-.9753,-1.2211;-3.488,-.2135,.9106;-2.2445,1.5499,1.0548;-2.8709,-1.8148,-.8093;-1.2086,-1.2392,-2.0713;-3.704,-1.4297,.2494;-4.1474,.0874,1.728;-3.0487,-2.7594,-1.3284;-4.5306,-2.0759,.5545;.0169,2.1657,-.1717;-.5733,3.2005,.0256;1.2977,1.9332,.2699;.8132,.2703,-.8232;1.5698,.567,.0463;2.9432,.3542,-.5592;1.3205,-.3163,1.253;3.209,-1.1403,-.7555;3.6844,.782,.1382;3.0256,.8999,-1.512;1.6852,-1.7647,.9183;1.9534,.0476,2.0801;.2706,-.2471,1.5791;4.2496,-1.3136,-1.0652;2.5497,-1.5316,-1.5594;1.6194,-2.4005,1.8128;.9691,-2.1634,.1688;3.0073,-1.8705,.4351; 0.7803282 0.3954425 0.3019737 1 -728.893898075 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=976786163. 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= 3.31D+02 1.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.32D+01 9.81D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.27D-01 1.39D-01. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 2.62D-03 4.58D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.06D-06 2.14D-04. 72 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 5.44D-09 8.30D-06. 13 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 4.72D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.88D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 93 vectors. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.086919 -0.086822 0.047109 0.048182 0.023195 0.014523 0.019635 -0.009352 0.036760 -0.003886 -0.004781 -0.000511 0.203268 -0.213840 -0.274964 0.025640 -0.040187 0.074735 0.089115 0.212570 0.026345 0.022036 0.220540 0.024673 0.009851 0.017940 -0.011330 0.016151 -0.014223 -0.385454 -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 -0.086919 -0.086822 0.061632 0.038830 0.019309 0.014854 0.036249 0.203268 -0.213840 -0.274964 -0.014547 0.123116 0.123639 0.219180 0.222468 -0.385454 0.00000 209.752 24.741 151.150 -13.944 9.787 115.626 309.540 42.699 261.875 -29.826 24.381 197.101 -207.0317 -4.9014 -2.8811 -0.0004 0.0001 0.0006 4.3510 40.9875 47.0794 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 -207.0315 40.9799 47.0790 84.1586 106.0787 119.5003 152.0260 220.3154 266.8721 307.4795 337.9016 365.1671 393.4063 414.8296 464.0130 489.2927 495.6080 518.7582 561.2381 596.5007 628.9030 679.8017 706.6363 754.4727 788.5128 824.3929 828.9855 850.5616 865.0939 899.2272 935.3030 953.6045 967.4613 1005.4579 1011.6265 1013.2502 1014.4731 1026.8075 1036.6911 1047.8493 1063.3663 1102.0165 1130.5430 1143.1082 1172.0471 1177.5579 1185.7845 1202.4168 1220.3918 1256.1838 1267.9915 1278.6127 1317.6174 1322.0670 1339.8152 1359.5857 1369.1306 1383.4664 1393.9463 1414.9508 1428.8640 1438.4163 1456.8187 1471.8665 1473.8874 1485.6859 1515.2219 1611.2524 1643.3612 1826.4639 2067.9483 2957.3371 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