13-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 389.12739999999974 -1 1 AuxInfo=1/0/N:12,16,31,35,47,58,43,45,54,56,3,24,41,42,52,53,4,22,2,26,40,51,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)(7,8,9,10)(13,14,15,16)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.4/rA:61nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s29;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:.4504,-1.4091,-.4726;.6664,-2.7708,-.7131;-.3793,-3.6365,-1.0267;-1.6946,-3.1834,-1.075;-1.9687,-1.8326,-.8689;-.8707,-1.0131,-.6392;1.671,-3.1688,-.6081;-.1743,-4.6883,-1.1976;-2.4965,-3.8873,-1.2636;-3.3684,-1.2013,-.8541;-1.1136,.3499,-.4507;-4.4618,-2.2352,-.5823;-5.4477,-1.764,-.5841;-4.4736,-2.9934,-1.3675;-4.3131,-2.7343,.3784;-3.6333,-.5319,-2.2226;-3.6199,-1.2888,-3.011;-4.6106,-.0403,-2.2245;-2.8692,.2131,-2.4549;-3.3547,-.1072,.2166;-2.1777,.6219,.3259;-4.3929,.2589,1.0674;-2.0074,1.6392,1.2505;-4.2471,1.3089,1.9746;-5.336,-.2733,1.0329;-3.0501,2.0101,2.0809;-5.0757,1.5767,2.6186;-2.9428,2.8058,2.8078;1.5297,-.369,.1919;-.6625,2.2326,1.2569;-.5506,3.3604,.2813;-1.2138,4.1621,.604;.4876,3.6876,.2514;-.8357,2.9872,-.6995;-.1557,2.6019,2.6031;.8959,2.8637,2.4975;-.7164,3.4531,2.9858;-.2611,1.7423,3.2615;.9777,.0113,1.2523;2.8925,-1.1397,.6168;3.9759,-1.2644,-.2639;3.0286,-1.7669,1.862;5.1257,-1.9739,.0715;3.9189,-.7882,-1.2397;4.1727,-2.4781,2.2147;2.2099,-1.6966,2.5744;5.2301,-2.5858,1.317;5.9438,-2.0486,-.6387;4.2408,-2.9489,3.191;6.1252,-3.1374,1.5853;1.8519,.983,-.662;1.3729,1.2535,-1.949;2.6571,1.9776,-.0809;1.662,2.4439,-2.6143;.7516,.5136,-2.4461;2.9591,3.1694,-.7316;3.0712,1.7981,.9092;2.4539,3.4123,-2.007;1.2718,2.6135,-3.6135;3.5934,3.9075,-.2495;2.6856,4.3377,-2.5239; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=ph_xanthene_hydride.log nprocshared=128 mem=30GB chk=ph_xanthene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 ph_xanthene_hydride 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 31 31 31 35 35 35 40 40 41 41 42 42 43 43 45 45 47 51 51 52 52 53 53 54 54 56 56 58 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 51 31 35 32 33 34 36 37 38 41 42 43 44 45 46 47 48 47 49 50 52 53 54 55 56 57 58 59 58 60 61 1.3995 1.3893 1.6395 1.3934 1.0857 1.392 1.0851 1.3937 1.0835 1.3892 1.5355 1.3972 1.5291 1.5463 1.5309 1.3452 1.0927 1.0916 1.0928 1.093 1.094 1.0922 1.3888 1.3914 1.3852 1.3953 1.0834 1.3836 1.47 1.3914 1.083 1.083 1.2546 1.6222 1.6312 1.4953 1.4851 1.0893 1.089 1.0875 1.0889 1.0887 1.0879 1.4017 1.4008 1.3921 1.0873 1.3925 1.0875 1.3916 1.0859 1.3913 1.086 1.0852 1.3997 1.4054 1.394 1.0866 1.391 1.0881 1.3906 1.0859 1.3932 1.0861 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 29 29 41 40 40 43 40 40 45 41 41 47 42 42 47 43 43 45 29 29 52 51 51 54 51 51 56 52 52 58 53 53 58 54 54 56 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 40 40 40 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 51 51 51 52 52 52 53 53 53 54 54 54 56 56 56 58 58 58 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 51 40 51 51 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 41 42 42 43 44 44 45 46 46 47 48 48 47 49 49 45 50 50 52 53 53 54 55 55 56 57 57 58 59 59 58 60 60 56 61 61 113.7973 125.8217 119.5909 121.8299 118.8743 119.2379 120.9783 119.7291 119.2474 119.7486 119.5952 120.6538 116.1559 125.3902 118.4456 127.104 115.2881 117.4144 112.0589 109.0025 107.0022 109.1167 111.4255 108.1242 114.3658 110.6944 110.4579 111.5775 106.7692 108.7311 108.458 109.6619 110.4313 111.3261 108.7168 108.0855 108.5474 115.9627 127.5201 116.499 121.2568 115.8881 122.8341 121.1709 120.0552 118.7738 120.3266 114.3192 125.3505 121.257 119.5209 119.2171 117.8603 121.6789 120.4495 104.1942 110.9683 116.3389 106.9929 106.1438 111.4029 111.7246 114.612 112.2308 108.4345 108.4174 108.057 111.5599 111.1055 109.1626 107.5427 109.7084 108.6091 110.0858 110.0158 110.8069 121.8015 121.8114 116.3301 122.1644 118.9702 118.8649 122.2508 118.7009 119.048 120.1119 119.9793 119.9087 120.0363 120.0406 119.9231 119.1062 120.4439 120.4497 125.0262 118.9026 116.0671 122.2055 118.9915 118.8025 122.5038 118.5188 118.9699 120.2847 119.8649 119.8494 119.923 120.0946 119.9811 119.0104 120.4936 120.4911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 1 39 39 51 51 1 1 39 39 40 40 23 23 23 35 35 35 23 23 23 31 31 31 29 29 42 42 29 29 41 41 40 40 44 44 40 40 46 46 41 41 48 48 42 42 49 49 29 29 53 53 29 29 52 52 51 51 55 55 51 51 57 57 52 52 59 59 53 53 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 40 40 40 40 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 51 51 51 51 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 40 40 40 40 40 40 51 51 51 51 51 51 31 31 31 31 31 31 35 35 35 35 35 35 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 52 52 52 52 53 53 53 53 54 54 54 54 56 56 56 56 58 58 58 58 58 58 58 58 3 7 3 7 5 11 5 11 39 40 51 39 40 51 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 41 42 41 42 41 42 52 53 52 53 52 53 32 33 34 32 33 34 36 37 38 36 37 38 43 44 43 44 45 46 45 46 47 48 47 48 47 49 47 49 45 50 45 50 43 50 43 50 54 55 54 55 56 57 56 57 58 59 58 59 58 60 58 60 56 61 56 61 54 61 54 61 -2.8848 179.9035 166.8206 -10.3911 7.2919 -177.9318 -163.1157 11.6607 -117.6407 -2.8209 125.9201 51.5209 166.3407 -64.9184 -1.8889 -179.4229 175.313 -2.221 3.0249 -176.4076 -179.4294 1.1381 0.7521 -178.1792 -179.8215 1.2472 -6.332 178.9889 172.6772 -2.0019 20.883 -99.9993 143.299 -158.026 81.0917 -35.61 -133.2579 42.0503 -179.5765 -61.5358 59.1892 -58.7603 59.2805 -179.9945 60.5598 178.6005 -60.6745 62.411 -177.8047 -57.1522 -60.2558 59.5285 -179.8191 178.3955 -61.8202 58.8322 37.2938 -144.3264 160.1046 -21.5156 -79.9871 98.3927 -40.8018 137.5781 -1.3857 -179.6511 -179.9498 1.7848 -178.1298 1.8086 0.2425 -179.8191 178.9051 -1.7658 -2.7432 176.586 -1.3403 179.4821 178.7205 -0.457 1.5474 -179.6696 -177.7031 1.0799 88.3213 -142.5927 -92.3887 36.6973 0.4238 -178.3748 179.6037 0.8052 90.6588 -86.4947 -156.2808 26.5656 -40.6827 142.1637 -5.9356 173.2934 -121.2861 57.9429 122.5946 -58.1764 64.7712 -173.9464 -55.7526 -65.557 55.7254 173.9192 170.3961 -69.8795 51.3693 -60.7706 58.9538 -179.7974 -177.1361 3.1318 0.1652 -179.567 177.2674 -2.5534 -0.0336 -179.8544 -0.1731 179.9455 179.5593 -0.3221 -0.0904 179.8772 179.7299 -0.3025 0.0422 -179.8007 179.9236 0.0808 0.0856 179.9284 -179.882 -0.0392 178.5612 -1.1921 -0.6874 179.5593 -178.8125 2.1944 0.4846 -178.5085 0.2354 179.8848 179.9891 -0.3614 0.1731 -179.4179 179.1619 -0.4291 0.452 179.6539 -179.1975 0.0044 -0.6483 -179.8502 178.9432 -0.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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0.32172 0.26912 0.21146 0.14655 -0.00455 0.04729 -0.03216 0.01359 0.01074 0.01692 0.01018 0.00712 0.27394 0.49927 0.05574 -0.05081 0.00676 0.00485 0.01263 0.27381 0.49872 0.05553 -0.04314 0.00877 0.00894 0.00648 0.27380 0.49872 0.05490 -0.03688 0.00621 0.01155 0.00681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H C C C C H C H C H H H C C C C H C H C H H H 0.035140 -0.209187 -0.609962 -0.063958 0.220151 -0.411246 0.208043 0.202024 0.147181 -0.047033 0.047446 -0.494782 0.153726 0.159314 0.197526 -0.777987 0.178375 0.173998 0.199314 -0.018321 -0.265149 0.379129 -0.047540 -0.632988 0.162094 -0.610614 0.218916 0.161904 -0.043609 0.603249 -0.272744 0.161935 0.173477 0.150528 -0.354798 0.178274 0.098771 0.181800 -0.179731 0.496813 -0.203988 -0.127438 -0.182870 0.184335 -0.188851 0.229810 -0.633689 0.210015 0.208838 0.167329 0.562934 -0.150882 -0.485696 -0.414371 0.153432 -0.630981 0.212094 -0.332917 0.197627 0.190902 0.184893 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2237 1.3417 0.2803 7.3526 -225.0266 -210.3414 -200.4248 6.3267 0.1184 5.1352 -13.0956 1.5895 11.5061 6.3267 0.1184 5.1352 -142.4277 29.9293 5.3875 -29.4535 3.1032 -11.3713 -24.4976 16.1208 8.6775 6.3043 -10365.3818 -5605.6454 -2580.7721 295.9145 -168.6061 315.5158 -57.7810 -46.8231 -121.1299 -2661.5998 -2151.7335 -1336.4369 49.8044 -2.9860 23.0419