Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 21-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 67 67 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 566.4215 0 1 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;10;11;12;13;14;15;16;17;18;3;4;5;6;7;8;9;1;2;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/rA:67nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.103,2.492,.468;-5.152,-2.344,2.625;-1.126,-1.533,-1.859;1.988,-1.389,-1.315;1.586,-1.895,.908;-4.231,-.866,-2.282;3.765,-2.873,-.673;-6.107,1.595,-2;4.839,-1.064,-1.604;-.181,.363,-.824;-3.206,.837,-1.033;3.561,2.075,1.303;4.498,1.894,.362;3.559,3.269,1.912;-6.385,.905,-.812;4.559,3.933,1.344;-6.694,-.589,1.517;-7.516,-1.525,3.527;-.757,1.666,-1.102;-1.933,.901,-1.749;-1.049,-.364,-1.56;.905,.172,-.031;1.358,1.145,.795;.647,2.483,.985;2.602,1.038,1.644;1.524,-1.156,-.061;-4.216,-.043,-1.381;-5.432,.079,-.499;2.628,-2.658,-1.526;5.943,-2.364,.146;-5.569,-.717,.725;5.099,3.085,.424;4.807,-2,-.815;7.085,-1.352,-.013;5.426,-2.313,1.593;6.439,-3.784,-.156;-4.623,-1.62,1.163;6.235,3.447,-.426;-6.582,-1.399,2.546;-7.192,2.47,-2.266;-.163,2.252,-1.814;-2.084,1.16,-2.804;.649,2.762,2.044;1.167,3.266,.423;-3.372,1.461,-.246;2.356,1.147,2.706;3.125,.086,1.531;2.942,-2.72,-2.573;1.905,-3.461,-1.348;7.913,-1.579,.668;7.482,-1.36,-1.034;6.748,-.331,.2;6.226,-2.541,2.307;4.615,-3.03,1.763;5.036,-1.318,1.835;7.289,-4.051,.481;6.76,-3.872,-1.2;5.655,-4.533,.006;-3.675,-1.89,.719;7.05,2.724,-.316;5.937,3.473,-1.479;6.625,4.436,-.162;-6.981,3.012,-3.191;-8.117,1.9,-2.395;-7.305,3.194,-1.453;-7.39,-2.163,4.306;-8.375,-.985,3.519; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cefteram_pivoxil_0/geom/Gau-1038262.inp" -scrdir="/home/sgervasoni/cefteram_pivoxil_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 R66 R67 R68 R69 R70 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 29 29 30 30 30 30 31 32 34 34 34 35 35 35 36 36 36 37 38 38 38 40 40 40 19 24 37 39 21 26 29 26 27 29 33 15 40 33 19 21 22 20 27 45 13 14 25 32 16 28 32 31 39 39 66 67 20 41 21 42 23 26 24 25 43 44 46 47 28 31 48 49 33 34 35 36 37 38 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1.8075 1.8248 1.7151 1.7159 1.2091 1.3572 1.4368 1.2202 1.2204 1.4376 1.3668 1.4017 1.419 1.2246 1.4515 1.3504 1.3582 1.4619 1.3841 1.018 1.3402 1.3403 1.453 1.3355 1.328 1.2994 1.3628 1.3818 1.3143 1.3604 1.0148 1.0147 1.5449 1.0969 1.5548 1.0968 1.3543 1.4655 1.527 1.5099 1.0951 1.0951 1.0956 1.0921 1.5071 1.4665 1.0948 1.0951 1.5318 1.5341 1.5374 1.5342 1.3792 1.4643 1.0958 1.0955 1.0961 1.0963 1.0958 1.0958 1.0952 1.0958 1.0963 1.0811 1.095 1.0947 1.0954 1.0927 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 A115 A116 A117 A118 A119 A120 A121 19 37 26 29 15 19 19 21 20 20 27 13 13 14 12 12 8 14 31 39 39 66 1 1 1 10 10 20 11 11 11 19 19 21 3 3 10 10 10 23 22 22 24 1 1 1 23 23 43 12 12 12 23 23 46 4 4 5 6 6 11 15 15 27 4 4 4 7 7 48 33 33 33 34 34 35 17 17 28 13 13 16 7 7 9 30 30 30 50 50 51 30 30 30 53 53 54 30 30 30 56 56 57 2 2 31 32 32 32 60 60 61 2 2 17 8 8 8 63 63 64 1 2 4 7 8 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 24 39 29 33 40 21 22 22 27 45 45 14 25 25 32 16 28 32 39 66 67 67 10 20 41 20 41 41 19 21 42 21 42 42 10 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 46 47 46 47 47 5 22 22 11 28 28 27 31 31 7 48 49 48 49 49 34 35 36 35 36 36 28 37 37 16 38 38 9 30 30 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 31 59 59 60 61 62 61 62 62 17 18 18 63 64 65 64 65 65 93.4548 89.1587 116.0769 116.475 108.1057 97.1126 123.7356 139.1518 122.6918 119.5898 117.7182 116.1272 121.993 121.8798 99.2992 104.4748 111.8154 106.0219 108.8006 121.7737 121.7538 116.4725 108.6533 116.3814 115.0463 86.4321 112.8925 113.8855 118.6457 113.5737 111.1961 85.3641 112.9984 112.789 134.1239 136.0847 89.6387 121.5006 116.9501 121.4826 123.3426 124.5834 112.0702 114.5566 105.9302 107.8451 110.0409 109.9703 108.2537 111.176 107.7392 106.3665 110.6719 113.4637 107.132 127.7615 108.5953 123.6431 128.5632 118.472 112.9646 120.1475 118.5273 121.3247 113.4062 108.5541 109.249 109.3984 108.4252 107.6542 109.285 109.4625 109.6461 109.0251 110.4569 108.9472 120.2773 115.9173 123.8054 114.0769 122.8653 123.0575 125.1041 110.3908 124.5026 111.186 111.1946 111.4358 107.6889 107.7284 107.4179 111.1431 111.9128 110.9571 107.6362 107.7429 107.2464 111.227 110.8912 111.8435 107.8905 107.6079 107.1822 109.6055 121.0069 129.3876 110.8475 110.6756 111.0709 108.3566 107.8743 107.8973 116.5178 119.2082 124.2739 108.4759 110.3209 110.3401 108.7752 108.7018 110.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 19 39 39 37 37 29 29 26 26 26 33 33 33 29 29 40 15 15 15 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 45 45 45 20 20 45 45 14 25 13 25 13 13 13 14 14 14 12 12 12 8 8 14 14 39 39 31 31 66 66 67 67 1 1 1 10 10 10 41 41 41 11 11 19 19 42 42 10 10 26 26 10 10 23 23 22 22 22 25 25 25 22 22 22 24 24 24 6 6 11 11 15 15 27 27 34 34 35 35 36 36 33 33 33 35 35 35 36 36 36 33 33 33 34 34 34 36 36 36 33 33 33 34 34 34 35 35 35 17 17 28 28 13 13 13 16 16 16 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 19 19 19 24 24 24 37 37 39 39 26 26 29 29 29 29 29 29 33 33 15 40 40 40 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 13 13 14 14 25 25 25 25 25 25 32 32 16 28 28 32 32 31 31 39 39 39 39 39 39 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 38 38 10 20 41 23 43 44 31 59 17 18 5 22 7 48 49 4 48 49 9 30 28 63 64 65 1 20 41 1 20 41 3 20 3 20 23 26 23 26 19 21 42 19 21 42 6 28 6 28 32 32 16 16 23 46 47 23 46 47 16 38 32 27 31 13 38 28 37 2 18 2 17 2 17 11 21 42 11 21 42 11 21 42 3 10 3 10 3 10 24 25 24 25 4 5 4 5 1 43 44 1 43 44 12 46 47 12 46 47 15 31 15 31 17 37 17 37 7 9 7 9 7 9 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 2 59 2 59 60 61 62 60 61 62 60.9986 156.3992 -66.6582 -46.6983 -168.1805 76.0923 0.0045 -179.9606 0.0131 -179.9937 0.0318 -179.8675 -58.8181 179.3756 62.2433 -61.9429 59.3909 176.5333 0.0094 -179.4468 -179.9895 179.9472 -61.0008 60.9731 126.3144 9.645 -104.8147 -53.6107 -170.2801 75.2602 174.5453 -9.5647 -5.5498 170.3402 14.7893 -168.1382 -165.0971 11.9753 -166.0135 -68.0888 60.4089 14.1848 112.1096 -119.3927 -0.0398 -179.8911 179.7654 -0.0859 0.0261 -179.9913 -0.0114 -179.994 -89.9568 148.6168 34.0164 90.0248 -31.4017 -146.002 -0.0315 -179.8315 -0.009 -0.0162 179.7208 0.0273 179.8268 -179.9951 0.0298 -0.0261 179.9811 0.0457 -179.9617 179.9645 -0.0429 -3.0165 -117.4041 129.7814 106.0575 -8.33 -121.1445 -140.4484 105.164 -7.6505 65.3876 -110.3584 -175.3128 8.9411 -62.2891 121.9648 4.5406 -176.2358 -172.3992 6.8243 62.7782 -117.1262 -120.1488 59.9468 18.9976 138.1992 -102.6375 -160.3125 -41.111 78.0523 120.1262 -120.1777 0.2864 -60.5737 59.1224 179.5864 -90.1811 90.0894 89.6866 -90.0429 0.3409 -179.686 -179.9253 0.0478 -178.7987 1.7412 -59.462 121.0778 59.9978 -119.4623 179.5318 -60.4806 59.3315 59.9249 179.9125 -60.2753 -59.7581 60.2295 -179.9583 -178.3465 61.2755 -58.4782 -58.8497 -179.2277 61.0186 61.7641 -58.6138 -178.3675 176.9063 56.84 -62.7411 56.412 -63.6544 176.7645 -63.3181 176.6156 57.0345 -0.0206 179.9406 -179.9948 -0.0336 -55.6997 64.5589 -175.6128 124.5183 -115.2231 4.6051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 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 0.00001 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 3.46083 3.47809 3.28865 3.36056 2.27981 2.55583 2.70385 2.29350 2.32176 2.67291 2.59269 2.62993 2.71143 2.28843 2.76716 2.63861 2.64821 2.70218 2.57836 1.91339 2.51909 2.50870 2.77096 2.51952 2.48145 2.44534 2.57196 2.62602 2.46042 2.58233 1.90933 1.91254 2.96513 2.06254 2.92960 2.06243 2.55966 2.83155 2.86340 2.85959 2.06670 2.06997 2.06589 2.05382 2.87903 2.78747 2.05454 2.05515 2.88761 2.90310 2.92198 2.92251 2.58837 2.81732 2.06733 2.06605 2.06651 2.06808 2.06421 2.06904 2.06808 2.06885 2.06461 2.03549 2.06113 2.06661 2.06714 2.06044 2.06616 2.06620 1.63169 1.54111 2.03246 2.03973 1.90558 1.65736 2.20649 2.29759 2.11821 2.09209 2.05704 1.98425 2.15180 2.14711 1.77914 1.85277 1.98998 1.86025 1.93717 2.05437 1.99525 1.98965 1.93051 2.04047 1.92441 1.53370 1.97570 2.02750 2.10815 2.03666 1.89118 1.48478 1.94235 1.97592 2.30840 2.38400 1.58993 2.10777 2.01749 2.15754 2.14748 2.14080 1.99451 2.02481 1.83770 1.89682 1.91123 1.92227 1.86291 1.94697 1.83913 1.88941 1.92749 1.96311 1.89268 2.16824 1.93246 2.18232 2.14340 2.11385 2.02496 2.20008 2.02916 2.05389 1.92829 1.83538 1.92712 1.94222 1.85519 1.97707 1.89988 1.90149 1.89782 1.92490 1.92344 1.91587 2.07284 2.02007 2.18996 1.94836 2.16818 2.16664 2.13513 1.94051 2.20754 1.91194 1.94256 1.94238 1.89071 1.88994 1.88476 1.90708 1.94359 1.94578 1.89165 1.88449 1.88955 1.90776 1.94187 1.94433 1.88449 1.89104 1.89271 1.92548 2.11381 2.24352 1.92257 1.93031 1.93107 1.90044 1.89866 1.87982 2.00095 2.10807 2.17229 1.83662 1.92831 1.93281 1.92261 1.92294 1.91923 0.95746 2.67523 -1.24124 -0.86513 -2.98115 1.31142 0.00435 -3.10972 -0.00365 -3.08227 0.01794 3.14099 -1.34557 2.84020 0.70166 -1.39149 0.64057 2.80060 -0.03850 3.10524 -3.14018 3.14124 -1.06712 1.06368 1.92309 -0.13690 -2.19044 -0.75150 -2.81149 1.41816 -2.96303 0.13850 -0.32754 2.77400 0.14772 -2.96489 -2.35014 0.82044 1.96779 -2.55585 -0.30141 -0.97939 0.78016 3.03460 0.01015 3.10481 2.96109 -0.22743 0.00265 3.13825 -0.00321 -3.13882 -1.20228 2.98885 0.96670 1.93276 -0.15929 -2.18144 -0.00111 3.13597 0.00226 -0.02601 3.12715 -0.00073 -3.13781 -3.11396 0.00177 0.00182 3.07779 -0.49095 2.72007 -2.89698 0.31404 0.23074 -1.83325 2.47746 2.18722 0.12322 -1.84925 -2.09064 2.12855 0.15607 0.83786 -2.26059 2.96925 -0.12920 -1.37538 1.80936 0.02148 -3.08828 3.13169 0.02192 0.59269 -2.56763 -2.51900 0.60387 0.46342 2.53968 -1.70000 -2.70757 -0.63131 1.41219 2.20580 -2.03827 0.07885 -0.90653 1.13259 -3.03348 -2.47631 0.65356 0.71135 -2.44196 -0.02205 -3.13504 3.13011 0.01712 -3.10502 0.03883 -1.00526 2.13859 1.08235 -2.05699 -3.13564 -1.04515 1.05814 1.06230 -3.13040 -1.02711 -1.05575 1.03473 3.13802 -3.11156 1.08249 -1.02996 -1.02729 -3.11642 1.05431 1.09526 -0.99387 -3.10632 3.13224 1.05262 -1.06167 1.05110 -1.02852 3.14037 -1.07233 3.13124 1.01695 -0.00449 3.10697 3.10926 -0.06246 0.03668 2.13839 -2.06331 -3.10998 -1.00827 1.07321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000108 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.267031e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 R66 R67 R68 R69 R70 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 29 29 30 30 30 30 31 32 34 34 34 35 35 35 36 36 36 37 38 38 38 40 40 40 19 24 37 39 21 26 29 26 27 29 33 15 40 33 19 21 22 20 27 45 13 14 25 32 16 28 32 31 39 39 66 67 20 41 21 42 23 26 24 25 43 44 46 47 28 31 48 49 33 34 35 36 37 38 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1.8314 1.8405 1.7403 1.7783 1.2064 1.3525 1.4308 1.2137 1.2286 1.4144 1.372 1.3917 1.4348 1.211 1.4643 1.3963 1.4014 1.4299 1.3644 1.0125 1.333 1.3275 1.4663 1.3333 1.3131 1.294 1.361 1.3896 1.302 1.3665 1.0104 1.0121 1.5691 1.0915 1.5503 1.0914 1.3545 1.4984 1.5152 1.5132 1.0936 1.0954 1.0932 1.0868 1.5235 1.4751 1.0872 1.0875 1.5281 1.5363 1.5462 1.5465 1.3697 1.4909 1.094 1.0933 1.0936 1.0944 1.0923 1.0949 1.0944 1.0948 1.0925 1.0771 1.0907 1.0936 1.0939 1.0903 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 19 37 26 29 15 19 19 21 20 20 27 13 13 14 12 12 8 14 31 39 39 66 1 1 1 10 10 20 11 11 11 19 19 21 3 3 10 10 10 23 22 22 24 1 1 1 23 23 43 12 12 12 23 23 46 4 4 5 6 6 11 15 15 27 4 4 4 7 7 48 33 33 33 34 34 35 17 17 28 13 13 16 7 7 9 30 30 30 50 50 51 30 30 30 53 53 54 30 30 30 56 56 57 2 2 31 32 32 32 60 60 61 2 2 17 8 8 8 63 63 64 1 2 4 7 8 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 24 39 29 33 40 21 22 22 27 45 45 14 25 25 32 16 28 32 39 66 67 67 10 20 41 20 41 41 19 21 42 21 42 42 10 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 46 47 46 47 47 5 22 22 11 28 28 27 31 31 7 48 49 48 49 49 34 35 36 35 36 36 28 37 37 16 38 38 9 30 30 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 31 59 59 60 61 62 61 62 62 17 18 18 63 64 65 64 65 65 93.489 88.2991 116.4516 116.8677 109.182 94.9596 126.4224 131.6424 121.3647 119.8678 117.8596 113.6893 123.2893 123.0205 101.9373 106.1562 114.0175 106.5842 110.9915 117.7065 114.3195 113.9984 110.6103 116.9102 110.2606 87.8745 113.1992 116.167 120.7883 116.692 108.3566 85.0714 111.2883 113.212 132.2613 136.5931 91.0961 120.7661 115.5936 123.6179 123.0415 122.6588 114.2772 116.0132 105.2927 108.6797 109.5053 110.1379 106.7369 111.5534 105.3743 108.2553 110.4372 112.4779 108.4425 124.2312 110.7218 125.0377 122.8079 121.1146 116.0218 126.0553 116.262 117.6795 110.4827 105.1596 110.4156 111.2811 106.2944 113.278 108.8552 108.9475 108.7369 110.2888 110.2052 109.7713 118.7649 115.7413 125.4752 111.6328 124.2274 124.1392 122.3342 111.1828 126.483 109.5459 111.3004 111.2903 108.33 108.2857 107.9885 109.2676 111.3595 111.4848 108.3837 107.9733 108.2631 109.3065 111.261 111.4018 107.9731 108.3486 108.4443 110.3216 121.1121 128.544 110.155 110.5986 110.6424 108.8872 108.7855 107.7057 114.6458 120.7836 124.463 105.2303 110.4838 110.7416 110.1573 110.1764 109.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 24 24 19 19 19 39 39 37 37 29 29 26 26 26 33 33 33 29 29 40 15 15 15 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 45 45 45 20 20 45 45 14 25 13 25 13 13 13 14 14 14 12 12 12 8 8 14 14 39 39 31 31 66 66 67 67 1 1 1 10 10 10 41 41 41 11 11 19 19 42 42 10 10 26 26 10 10 23 23 22 22 22 25 25 25 22 22 22 24 24 24 6 6 11 11 15 15 27 27 34 34 35 35 36 36 33 33 33 35 35 35 36 36 36 33 33 33 34 34 34 36 36 36 33 33 33 34 34 34 35 35 35 17 17 28 28 13 13 13 16 16 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 19 19 19 24 24 24 37 37 39 39 26 26 29 29 29 29 29 29 33 33 15 40 40 40 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 13 13 14 14 25 25 25 25 25 25 32 32 16 28 28 32 32 31 31 39 39 39 39 39 39 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 38 10 20 41 23 43 44 31 59 17 18 5 22 7 48 49 4 48 49 9 30 28 63 64 65 1 20 41 1 20 41 3 20 3 20 23 26 23 26 19 21 42 19 21 42 6 28 6 28 32 32 16 16 23 46 47 23 46 47 16 38 32 27 31 13 38 28 37 2 18 2 17 2 17 11 21 42 11 21 42 11 21 42 3 10 3 10 3 10 24 25 24 25 4 5 4 5 1 43 44 1 43 44 12 46 47 12 46 47 15 31 15 31 17 37 17 37 7 9 7 9 7 9 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 2 59 2 59 60 61 62 60 61 54.8584 153.2793 -71.1176 -49.5683 -170.8073 75.139 0.2494 -178.1736 -0.2093 -176.6012 1.0281 179.9657 -77.0955 162.7315 40.2023 -79.7264 36.7022 160.4624 -2.2058 177.9173 -179.9191 179.9797 -61.1417 60.9445 110.185 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 0 0 0 0 0 0 0 0 0 566.4215 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AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;10;11;12;13;14;15;16;17;18;3;4;5;6;7;8;9;1;2;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/rA:67nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1039,2.2526,.1454;-8.1178,-2.7471,-1.7373;-.8231,-2.0117,1.2827;2.1881,-1.839,.736;2.7442,-.6402,2.5806;-4.0588,-.6713,-2.1105;4.3578,-2.671,.9905;-4.7085,1.6786,.8828;4.1466,-3.2977,-1.1749;.1762,-.1444,.1939;-3.0927,-.2072,-.1008;3.5275,3.0915,.8873;4.2116,2.6834,-.1816;3.6042,4.3993,1.1023;-5.8046,.8995,.5245;4.3673,4.8821,.149;-7.9027,-.6868,-.157;-10.0655,-1.6344,-.1607;-.6977,.66,-.6626;-1.7642,-.4854,-.5507;-.7933,-1.1057,.4866;1.2801,.3171,.9235;1.5393,1.6428,1.0236;.6626,2.706,.3936;2.7553,2.185,1.7429;2.1447,-.7455,1.5306;-4.1641,-.3194,-.9381;-5.5282,-.0422,-.3189;2.9839,-2.9335,1.2009;6.3204,-2.5042,-.3706;-6.6514,-.9108,-.7185;4.7319,3.8266,-.6289;4.8409,-2.8746,-.2774;6.7914,-2.7018,-1.8195;6.496,-1.0277,.0536;7.1231,-3.4211,.5816;-6.5705,-1.9645,-1.5899;5.6097,3.9354,-1.8291;-8.7701,-1.5566,-.5886;-5.1293,2.683,1.8172;-.2824,.8356,-1.6566;-1.8281,-1.0592,-1.4769;.6456,3.5921,1.0344;1.0826,3.02,-.568;-3.2382,.2384,.7967;2.4527,2.7867,2.604;3.4184,1.397,2.09;2.653,-3.7919,.6216;2.8591,-3.0647,2.2732;7.852,-2.4453,-1.8979;6.6638,-3.7391,-2.1406;6.2322,-2.0636,-2.5093;7.5498,-.7478,-.0407;6.1898,-.8725,1.0905;5.9098,-.3556,-.5816;8.1861,-3.17,.515;7.0072,-4.4751,.3092;6.8043,-3.2952,1.619;-5.7199,-2.3015,-2.1584;5.7276,2.9579,-2.2984;5.1805,4.6286,-2.558;6.5975,4.3143,-1.5513;-4.2287,3.2507,2.0524;-5.8793,3.337,1.364;-5.5332,2.2238,2.7235;-10.7406,-2.0585,-.7814;-10.4014,-.8012,.3052; Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 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 0 0 0 0 0 0 0 566.4215 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;10;11;12;13;14;15;16;17;18;3;4;5;6;7;8;9;1;2;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/rA:67nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1039,2.2526,.1454;-8.1178,-2.7471,-1.7373;-.8231,-2.0117,1.2827;2.1881,-1.839,.736;2.7442,-.6402,2.5806;-4.0588,-.6713,-2.1105;4.3578,-2.671,.9905;-4.7085,1.6786,.8828;4.1466,-3.2977,-1.1749;.1762,-.1444,.1939;-3.0927,-.2072,-.1008;3.5275,3.0915,.8873;4.2116,2.6834,-.1815;3.6042,4.3993,1.1023;-5.8046,.8995,.5245;4.3673,4.8821,.149;-7.9027,-.6868,-.157;-10.0655,-1.6344,-.1607;-.6977,.66,-.6626;-1.7642,-.4854,-.5507;-.7933,-1.1057,.4866;1.2801,.3171,.9235;1.5393,1.6428,1.0236;.6626,2.706,.3936;2.7553,2.185,1.7429;2.1447,-.7455,1.5306;-4.1641,-.3194,-.9381;-5.5282,-.0422,-.3189;2.9839,-2.9335,1.2009;6.3204,-2.5042,-.3706;-6.6514,-.9108,-.7185;4.7319,3.8266,-.6289;4.8409,-2.8746,-.2774;6.7914,-2.7018,-1.8195;6.496,-1.0277,.0536;7.1231,-3.4211,.5816;-6.5705,-1.9645,-1.5899;5.6097,3.9354,-1.8291;-8.7701,-1.5566,-.5886;-5.1293,2.683,1.8172;-.2824,.8356,-1.6566;-1.8281,-1.0592,-1.4769;.6456,3.5921,1.0344;1.0826,3.02,-.568;-3.2382,.2384,.7967;2.4527,2.7867,2.604;3.4184,1.397,2.09;2.653,-3.7919,.6216;2.8591,-3.0647,2.2732;7.852,-2.4453,-1.8979;6.6638,-3.7391,-2.1406;6.2322,-2.0636,-2.5093;7.5498,-.7478,-.0407;6.1898,-.8725,1.0905;5.9098,-.3555,-.5816;8.1861,-3.17,.515;7.0072,-4.4751,.3092;6.8043,-3.2952,1.619;-5.7199,-2.3015,-2.1584;5.7276,2.9579,-2.2984;5.1805,4.6286,-2.558;6.5975,4.3143,-1.5513;-4.2287,3.2507,2.0524;-5.8793,3.337,1.364;-5.5332,2.2238,2.7235;-10.7406,-2.0585,-.7814;-10.4014,-.8012,.3052; NEW-compound opt 6-31G** 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 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 R66 R67 R68 R69 R70 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 29 29 30 30 30 30 31 32 34 34 34 35 35 35 36 36 36 37 38 38 38 40 40 40 19 24 37 39 21 26 29 26 27 29 33 15 40 33 19 21 22 20 27 45 13 14 25 32 16 28 32 31 39 39 66 67 20 41 21 42 23 26 24 25 43 44 46 47 28 31 48 49 33 34 35 36 37 38 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1.8314 1.8405 1.7403 1.7783 1.2064 1.3525 1.4308 1.2137 1.2286 1.4144 1.372 1.3917 1.4348 1.211 1.4643 1.3963 1.4014 1.4299 1.3644 1.0125 1.333 1.3275 1.4663 1.3333 1.3131 1.294 1.361 1.3896 1.302 1.3665 1.0104 1.0121 1.5691 1.0915 1.5503 1.0914 1.3545 1.4984 1.5152 1.5132 1.0936 1.0954 1.0932 1.0868 1.5235 1.4751 1.0872 1.0875 1.5281 1.5363 1.5462 1.5465 1.3697 1.4909 1.094 1.0933 1.0936 1.0944 1.0923 1.0949 1.0944 1.0948 1.0925 1.0771 1.0907 1.0936 1.0939 1.0903 1.0934 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 19 37 26 29 15 19 19 21 20 20 27 13 13 14 12 12 8 14 31 39 39 66 1 1 1 10 10 20 11 11 11 19 19 21 3 3 10 10 10 23 22 22 24 1 1 1 23 23 43 12 12 12 23 23 46 4 4 5 6 6 11 15 15 27 4 4 4 7 7 48 33 33 33 34 34 35 17 17 28 13 13 16 7 7 9 30 30 30 50 50 51 30 30 30 53 53 54 30 30 30 56 56 57 2 2 31 32 32 32 60 60 61 2 2 17 8 8 8 63 63 64 1 2 4 7 8 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 24 39 29 33 40 21 22 22 27 45 45 14 25 25 32 16 28 32 39 66 67 67 10 20 41 20 41 41 19 21 42 21 42 42 10 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 46 47 46 47 47 5 22 22 11 28 28 27 31 31 7 48 49 48 49 49 34 35 36 35 36 36 28 37 37 16 38 38 9 30 30 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 31 59 59 60 61 62 61 62 62 17 18 18 63 64 65 64 65 65 93.489 88.2991 116.4516 116.8677 109.182 94.9596 126.4224 131.6424 121.3647 119.8678 117.8596 113.6893 123.2893 123.0205 101.9373 106.1562 114.0175 106.5842 110.9915 117.7065 114.3195 113.9984 110.6103 116.9102 110.2606 87.8745 113.1992 116.167 120.7883 116.692 108.3566 85.0714 111.2883 113.212 132.2613 136.5931 91.0961 120.7661 115.5936 123.6179 123.0415 122.6588 114.2772 116.0132 105.2927 108.6797 109.5053 110.1379 106.7369 111.5534 105.3743 108.2553 110.4372 112.4779 108.4425 124.2312 110.7218 125.0377 122.8079 121.1146 116.0218 126.0553 116.262 117.6795 110.4827 105.1596 110.4156 111.2811 106.2944 113.278 108.8552 108.9475 108.7369 110.2888 110.2052 109.7713 118.7649 115.7413 125.4752 111.6328 124.2274 124.1392 122.3342 111.1828 126.483 109.5459 111.3004 111.2903 108.33 108.2857 107.9885 109.2676 111.3595 111.4848 108.3837 107.9733 108.2631 109.3065 111.261 111.4018 107.9731 108.3486 108.4443 110.3216 121.1121 128.544 110.155 110.5986 110.6424 108.8872 108.7855 107.7057 114.6458 120.7836 124.463 105.2303 110.4838 110.7416 110.1573 110.1764 109.9636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 24 24 24 19 19 19 39 39 37 37 29 29 26 26 26 33 33 33 29 29 40 15 15 15 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 45 45 45 20 20 45 45 14 25 13 25 13 13 13 14 14 14 12 12 12 8 8 14 14 39 39 31 31 66 66 67 67 1 1 1 10 10 10 41 41 41 11 11 19 19 42 42 10 10 26 26 10 10 23 23 22 22 22 25 25 25 22 22 22 24 24 24 6 6 11 11 15 15 27 27 34 34 35 35 36 36 33 33 33 35 35 35 36 36 36 33 33 33 34 34 34 36 36 36 33 33 33 34 34 34 35 35 35 17 17 28 28 13 13 13 16 16 16 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 32 19 19 19 24 24 24 37 37 39 39 26 26 29 29 29 29 29 29 33 33 15 40 40 40 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 13 13 14 14 25 25 25 25 25 25 32 32 16 28 28 32 32 31 31 39 39 39 39 39 39 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 38 38 10 20 41 23 43 44 31 59 17 18 5 22 7 48 49 4 48 49 9 30 28 63 64 65 1 20 41 1 20 41 3 20 3 20 23 26 23 26 19 21 42 19 21 42 6 28 6 28 32 32 16 16 23 46 47 23 46 47 16 38 32 27 31 13 38 28 37 2 18 2 17 2 17 11 21 42 11 21 42 11 21 42 3 10 3 10 3 10 24 25 24 25 4 5 4 5 1 43 44 1 43 44 12 46 47 12 46 47 15 31 15 31 17 37 17 37 7 9 7 9 7 9 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 2 59 2 59 60 61 62 60 61 62 54.8584 153.2793 -71.1176 -49.5683 -170.8073 75.139 0.2494 -178.1736 -0.2093 -176.6012 1.0281 179.9657 -77.0955 162.7315 40.2023 -79.7264 36.7022 160.4624 -2.2058 177.9173 -179.9191 179.9797 -61.1417 60.9445 110.185 -7.8439 -125.5029 -43.0577 -161.0866 81.2544 -169.7693 7.9356 -18.7664 158.9385 8.4635 -169.876 -134.6529 47.0076 112.7454 -146.4398 -17.2698 -56.1154 44.6994 173.8694 0.5815 177.8927 169.6581 -13.0307 0.1518 179.8082 -0.1838 -179.8413 -68.8855 171.2484 55.388 110.7392 -9.1268 -124.9872 -0.0635 179.6778 0.1297 -1.4905 179.1727 -0.0418 -179.7833 -178.417 0.1012 0.1042 176.3445 -28.1296 155.8484 -165.9847 17.9933 13.2207 -105.0376 141.9478 125.3186 7.0603 -105.9544 -119.785 121.9567 8.942 48.0059 -129.5222 170.1257 -7.4024 -78.8034 103.6685 1.2309 -176.9455 179.4325 1.2561 33.9585 -147.1142 -144.3281 34.5992 26.5519 145.513 -97.4031 -155.1322 -36.1711 80.9128 126.3829 -116.7841 4.5175 -51.9402 64.8928 -173.8056 -141.8826 37.4458 40.757 -139.9145 -1.2635 -179.6245 179.3419 0.981 -177.9047 2.2246 -57.597 122.5324 62.0139 -117.8567 -179.6587 -59.8828 60.6269 60.8653 -179.3589 -58.8491 -60.4902 59.2856 179.7954 -178.2795 62.0219 -59.0123 -58.8594 -178.558 60.4078 62.7538 -56.9448 -177.979 179.464 60.3108 -60.8293 60.2234 -58.9297 179.9302 -61.4398 179.407 58.267 -0.2575 178.0163 178.1475 -3.5788 2.1014 122.5207 -118.219 -178.1891 -57.7699 61.4905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00140 0.00162 0.00172 0.00192 0.00222 0.00239 0.00321 0.00324 0.00326 0.00334 0.00379 0.00462 0.00520 0.00572 0.00606 0.00812 0.01016 0.01090 0.01157 0.01218 0.01344 0.01453 0.01476 0.01711 0.01763 0.01912 0.02013 0.02087 0.02177 0.02224 0.02454 0.02872 0.03218 0.03341 0.03346 0.03548 0.04226 0.04275 0.04335 0.04449 0.04489 0.04569 0.04621 0.04639 0.04727 0.04739 0.04755 0.04869 0.04977 0.05208 0.05435 0.05504 0.05525 0.05604 0.05614 0.05641 0.05653 0.06105 0.06123 0.06533 0.06755 0.07029 0.07185 0.07394 0.08488 0.08550 0.08681 0.09261 0.09324 0.09685 0.10030 0.11029 0.11365 0.11988 0.12095 0.12173 0.12178 0.12296 0.12412 0.12563 0.12625 0.12671 0.12719 0.13021 0.13237 0.14254 0.14697 0.14765 0.14912 0.15078 0.15131 0.15608 0.15861 0.15960 0.16701 0.17219 0.17543 0.17552 0.17755 0.17975 0.18042 0.18121 0.18538 0.18553 0.19001 0.19195 0.19352 0.19507 0.19974 0.20311 0.20730 0.20736 0.21094 0.21288 0.22134 0.22643 0.23014 0.23220 0.23469 0.23904 0.24090 0.24235 0.24911 0.25265 0.26162 0.26457 0.27034 0.27299 0.27675 0.27853 0.28242 0.29354 0.29386 0.29935 0.30994 0.31027 0.31722 0.33088 0.33310 0.33477 0.33699 0.33804 0.33815 0.33911 0.33980 0.34001 0.34024 0.34052 0.34127 0.34368 0.34433 0.34563 0.34667 0.34674 0.34759 0.34799 0.34809 0.34867 0.34937 0.35144 0.35283 0.35376 0.35913 0.36077 0.36262 0.36696 0.37755 0.38010 0.38460 0.39250 0.41584 0.41885 0.42303 0.42603 0.43576 0.45303 0.45440 0.45626 0.46745 0.46765 0.47211 0.47468 0.48481 0.50547 0.56476 0.57221 0.59184 0.60509 0.62327 0.80825 0.83341 0.85942 0.87543 0.87577 Angle between quadratic step and forces= 79.61 degrees. 1 2 0.00000433 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 R66 R67 R68 R69 R70 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 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 3.46083 3.47809 3.28865 3.36056 2.27981 2.55583 2.70385 2.29350 2.32176 2.67291 2.59269 2.62993 2.71143 2.28843 2.76716 2.63861 2.64821 2.70218 2.57836 1.91339 2.51909 2.50870 2.77096 2.51952 2.48145 2.44534 2.57196 2.62602 2.46042 2.58233 1.90933 1.91254 2.96513 2.06254 2.92960 2.06243 2.55966 2.83155 2.86340 2.85959 2.06670 2.06997 2.06589 2.05382 2.87903 2.78747 2.05454 2.05515 2.88761 2.90310 2.92198 2.92251 2.58837 2.81732 2.06733 2.06605 2.06651 2.06808 2.06421 2.06904 2.06808 2.06885 2.06461 2.03549 2.06113 2.06661 2.06714 2.06044 2.06616 2.06620 1.63169 1.54111 2.03246 2.03973 1.90558 1.65736 2.20649 2.29759 2.11821 2.09209 2.05704 1.98425 2.15180 2.14711 1.77914 1.85277 1.98998 1.86024 1.93717 2.05437 1.99525 1.98965 1.93051 2.04047 1.92441 1.53370 1.97570 2.02750 2.10815 2.03666 1.89118 1.48478 1.94235 1.97592 2.30840 2.38400 1.58993 2.10777 2.01749 2.15754 2.14748 2.14080 1.99451 2.02481 1.83770 1.89682 1.91123 1.92227 1.86291 1.94697 1.83913 1.88941 1.92749 1.96311 1.89268 2.16824 1.93246 2.18232 2.14340 2.11385 2.02496 2.20008 2.02916 2.05389 1.92829 1.83538 1.92712 1.94222 1.85519 1.97707 1.89988 1.90149 1.89782 1.92490 1.92344 1.91587 2.07284 2.02007 2.18996 1.94836 2.16818 2.16664 2.13513 1.94051 2.20754 1.91194 1.94256 1.94238 1.89071 1.88994 1.88476 1.90708 1.94359 1.94578 1.89165 1.88449 1.88955 1.90776 1.94187 1.94433 1.88449 1.89104 1.89271 1.92548 2.11381 2.24352 1.92257 1.93031 1.93107 1.90044 1.89866 1.87982 2.00095 2.10807 2.17229 1.83662 1.92831 1.93281 1.92261 1.92294 1.91923 0.95746 2.67523 -1.24124 -0.86513 -2.98115 1.31142 0.00435 -3.10972 -0.00365 -3.08227 0.01794 3.14099 -1.34557 2.84020 0.70166 -1.39149 0.64057 2.80060 -0.03850 3.10524 -3.14018 3.14124 -1.06712 1.06368 1.92309 -0.13690 -2.19044 -0.75150 -2.81149 1.41816 -2.96303 0.13850 -0.32754 2.77400 0.14772 -2.96489 -2.35014 0.82044 1.96778 -2.55586 -0.30141 -0.97940 0.78015 3.03459 0.01015 3.10481 2.96109 -0.22743 0.00265 3.13824 -0.00321 -3.13882 -1.20228 2.98885 0.96670 1.93276 -0.15929 -2.18144 -0.00111 3.13597 0.00226 -0.02601 3.12715 -0.00073 -3.13781 -3.11396 0.00177 0.00182 3.07779 -0.49095 2.72007 -2.89698 0.31404 0.23075 -1.83325 2.47746 2.18722 0.12323 -1.84925 -2.09064 2.12855 0.15607 0.83786 -2.26059 2.96925 -0.12920 -1.37538 1.80936 0.02148 -3.08828 3.13169 0.02192 0.59269 -2.56763 -2.51900 0.60387 0.46342 2.53968 -1.70000 -2.70757 -0.63130 1.41219 2.20580 -2.03827 0.07885 -0.90653 1.13259 -3.03348 -2.47632 0.65355 0.71134 -2.44197 -0.02205 -3.13504 3.13011 0.01712 -3.10502 0.03883 -1.00526 2.13859 1.08235 -2.05699 -3.13564 -1.04515 1.05814 1.06230 -3.13040 -1.02711 -1.05575 1.03473 3.13802 -3.11156 1.08249 -1.02996 -1.02729 -3.11642 1.05431 1.09526 -0.99387 -3.10632 3.13224 1.05262 -1.06167 1.05110 -1.02852 3.14037 -1.07233 3.13124 1.01695 -0.00449 3.10697 3.10926 -0.06246 0.03668 2.13839 -2.06331 -3.10999 -1.00827 1.07321 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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2.78747 2.05454 2.05515 2.88761 2.90310 2.92198 2.92251 2.58837 2.81732 2.06733 2.06605 2.06651 2.06808 2.06421 2.06904 2.06808 2.06885 2.06461 2.03549 2.06113 2.06661 2.06714 2.06044 2.06616 2.06620 1.63169 1.54111 2.03246 2.03973 1.90558 1.65736 2.20649 2.29759 2.11821 2.09209 2.05704 1.98425 2.15180 2.14711 1.77914 1.85277 1.98998 1.86024 1.93717 2.05437 1.99525 1.98965 1.93051 2.04047 1.92441 1.53370 1.97570 2.02750 2.10815 2.03666 1.89118 1.48478 1.94235 1.97592 2.30840 2.38400 1.58993 2.10777 2.01749 2.15754 2.14748 2.14080 1.99451 2.02481 1.83770 1.89682 1.91123 1.92227 1.86291 1.94697 1.83913 1.88941 1.92749 1.96311 1.89268 2.16824 1.93246 2.18232 2.14340 2.11385 2.02496 2.20008 2.02915 2.05389 1.92829 1.83538 1.92712 1.94222 1.85519 1.97707 1.89988 1.90149 1.89782 1.92490 1.92344 1.91587 2.07284 2.02007 2.18996 1.94836 2.16818 2.16664 2.13513 1.94051 2.20754 1.91194 1.94256 1.94238 1.89071 1.88994 1.88476 1.90708 1.94359 1.94578 1.89165 1.88449 1.88955 1.90776 1.94187 1.94433 1.88449 1.89104 1.89271 1.92548 2.11381 2.24352 1.92257 1.93031 1.93107 1.90044 1.89866 1.87982 2.00095 2.10807 2.17229 1.83662 1.92831 1.93281 1.92261 1.92294 1.91923 0.95746 2.67523 -1.24124 -0.86513 -2.98115 1.31142 0.00435 -3.10972 -0.00365 -3.08227 0.01794 3.14099 -1.34557 2.84020 0.70166 -1.39149 0.64057 2.80060 -0.03850 3.10524 -3.14018 3.14124 -1.06712 1.06368 1.92309 -0.13690 -2.19044 -0.75150 -2.81149 1.41816 -2.96303 0.13850 -0.32754 2.77400 0.14772 -2.96489 -2.35014 0.82044 1.96778 -2.55586 -0.30142 -0.97940 0.78015 3.03459 0.01015 3.10481 2.96109 -0.22743 0.00265 3.13824 -0.00321 -3.13882 -1.20228 2.98885 0.96670 1.93276 -0.15930 -2.18144 -0.00111 3.13597 0.00226 -0.02601 3.12715 -0.00073 -3.13781 -3.11396 0.00177 0.00182 3.07779 -0.49095 2.72007 -2.89698 0.31404 0.23075 -1.83325 2.47746 2.18722 0.12323 -1.84925 -2.09064 2.12855 0.15607 0.83786 -2.26059 2.96925 -0.12920 -1.37538 1.80936 0.02148 -3.08828 3.13169 0.02192 0.59269 -2.56763 -2.51900 0.60387 0.46342 2.53968 -1.70000 -2.70757 -0.63131 1.41219 2.20580 -2.03827 0.07885 -0.90653 1.13259 -3.03348 -2.47632 0.65355 0.71134 -2.44197 -0.02205 -3.13504 3.13011 0.01712 -3.10502 0.03883 -1.00526 2.13859 1.08235 -2.05699 -3.13564 -1.04515 1.05814 1.06230 -3.13040 -1.02711 -1.05575 1.03473 3.13802 -3.11156 1.08249 -1.02996 -1.02729 -3.11642 1.05431 1.09526 -0.99387 -3.10632 3.13224 1.05262 -1.06167 1.05110 -1.02852 3.14037 -1.07233 3.13124 1.01695 -0.00449 3.10697 3.10926 -0.06246 0.03668 2.13839 -2.06331 -3.10999 -1.00828 1.07321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.608678e-13 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 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 R66 R67 R68 R69 R70 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 29 29 30 30 30 30 31 32 34 34 34 35 35 35 36 36 36 37 38 38 38 40 40 40 19 24 37 39 21 26 29 26 27 29 33 15 40 33 19 21 22 20 27 45 13 14 25 32 16 28 32 31 39 39 66 67 20 41 21 42 23 26 24 25 43 44 46 47 28 31 48 49 33 34 35 36 37 38 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1.8314 1.8405 1.7403 1.7783 1.2064 1.3525 1.4308 1.2137 1.2286 1.4144 1.372 1.3917 1.4348 1.211 1.4643 1.3963 1.4014 1.4299 1.3644 1.0125 1.333 1.3275 1.4663 1.3333 1.3131 1.294 1.361 1.3896 1.302 1.3665 1.0104 1.0121 1.5691 1.0915 1.5503 1.0914 1.3545 1.4984 1.5152 1.5132 1.0936 1.0954 1.0932 1.0868 1.5235 1.4751 1.0872 1.0875 1.5281 1.5363 1.5462 1.5465 1.3697 1.4909 1.094 1.0933 1.0936 1.0944 1.0923 1.0949 1.0944 1.0948 1.0925 1.0771 1.0907 1.0936 1.0939 1.0903 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A113 A114 A115 A116 A117 A118 A119 A120 A121 19 37 26 29 15 19 19 21 20 20 27 13 13 14 12 12 8 14 31 39 39 66 1 1 1 10 10 20 11 11 11 19 19 21 3 3 10 10 10 23 22 22 24 1 1 1 23 23 43 12 12 12 23 23 46 4 4 5 6 6 11 15 15 27 4 4 4 7 7 48 33 33 33 34 34 35 17 17 28 13 13 16 7 7 9 30 30 30 50 50 51 30 30 30 53 53 54 30 30 30 56 56 57 2 2 31 32 32 32 60 60 61 2 2 17 8 8 8 63 63 64 1 2 4 7 8 10 10 10 11 11 11 12 12 12 13 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 40 40 40 24 39 29 33 40 21 22 22 27 45 45 14 25 25 32 16 28 32 39 66 67 67 10 20 41 20 41 41 19 21 42 21 42 42 10 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 46 47 46 47 47 5 22 22 11 28 28 27 31 31 7 48 49 48 49 49 34 35 36 35 36 36 28 37 37 16 38 38 9 30 30 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 31 59 59 60 61 62 61 62 62 17 18 18 63 64 65 64 65 65 93.489 88.2991 116.4516 116.8677 109.182 94.9596 126.4224 131.6424 121.3647 119.8678 117.8596 113.6893 123.2893 123.0205 101.9373 106.1562 114.0175 106.5842 110.9915 117.7065 114.3195 113.9984 110.6103 116.9102 110.2606 87.8745 113.1992 116.167 120.7883 116.692 108.3566 85.0714 111.2883 113.212 132.2613 136.5931 91.0961 120.7661 115.5936 123.6179 123.0415 122.6588 114.2772 116.0132 105.2927 108.6797 109.5053 110.1379 106.7369 111.5534 105.3743 108.2553 110.4372 112.4779 108.4425 124.2312 110.7218 125.0377 122.8079 121.1146 116.0218 126.0553 116.262 117.6795 110.4827 105.1596 110.4156 111.2811 106.2944 113.278 108.8552 108.9475 108.7369 110.2888 110.2052 109.7713 118.7649 115.7413 125.4752 111.6328 124.2274 124.1392 122.3342 111.1828 126.483 109.5459 111.3004 111.2903 108.33 108.2857 107.9885 109.2676 111.3595 111.4848 108.3837 107.9733 108.2631 109.3065 111.261 111.4018 107.9731 108.3486 108.4443 110.3216 121.1121 128.544 110.155 110.5986 110.6424 108.8872 108.7855 107.7057 114.6458 120.7836 124.463 105.2303 110.4838 110.7416 110.1573 110.1764 109.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 24 24 19 19 19 39 39 37 37 29 29 26 26 26 33 33 33 29 29 40 15 15 15 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 45 45 45 20 20 45 45 14 25 13 25 13 13 13 14 14 14 12 12 12 8 8 14 14 39 39 31 31 66 66 67 67 1 1 1 10 10 10 41 41 41 11 11 19 19 42 42 10 10 26 26 10 10 23 23 22 22 22 25 25 25 22 22 22 24 24 24 6 6 11 11 15 15 27 27 34 34 35 35 36 36 33 33 33 35 35 35 36 36 36 33 33 33 34 34 34 36 36 36 33 33 33 34 34 34 35 35 35 17 17 28 28 13 13 13 16 16 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 32 19 19 19 24 24 24 37 37 39 39 26 26 29 29 29 29 29 29 33 33 15 40 40 40 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 13 13 14 14 25 25 25 25 25 25 32 32 16 28 28 32 32 31 31 39 39 39 39 39 39 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 38 10 20 41 23 43 44 31 59 17 18 5 22 7 48 49 4 48 49 9 30 28 63 64 65 1 20 41 1 20 41 3 20 3 20 23 26 23 26 19 21 42 19 21 42 6 28 6 28 32 32 16 16 23 46 47 23 46 47 16 38 32 27 31 13 38 28 37 2 18 2 17 2 17 11 21 42 11 21 42 11 21 42 3 10 3 10 3 10 24 25 24 25 4 5 4 5 1 43 44 1 43 44 12 46 47 12 46 47 15 31 15 31 17 37 17 37 7 9 7 9 7 9 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 2 59 2 59 60 61 62 60 61 54.8584 153.2793 -71.1176 -49.5683 -170.8073 75.139 0.2494 -178.1736 -0.2093 -176.6012 1.0281 179.9657 -77.0955 162.7315 40.2023 -79.7264 36.7022 160.4624 -2.2058 177.9173 -179.9191 179.9797 -61.1417 60.9445 110.185 -7.8439 -125.5029 -43.0577 -161.0866 81.2544 -169.7693 7.9356 -18.7664 158.9385 8.4635 -169.876 -134.6529 47.0076 112.7454 -146.4398 -17.2698 -56.1154 44.6994 173.8694 0.5815 177.8927 169.6581 -13.0307 0.1518 179.8082 -0.1838 -179.8413 -68.8855 171.2484 55.388 110.7392 -9.1268 -124.9872 -0.0635 179.6778 0.1297 -1.4905 179.1727 -0.0418 -179.7833 -178.417 0.1012 0.1042 176.3445 -28.1296 155.8484 -165.9847 17.9933 13.2207 -105.0376 141.9478 125.3186 7.0603 -105.9544 -119.785 121.9567 8.942 48.0059 -129.5222 170.1257 -7.4024 -78.8034 103.6685 1.2309 -176.9455 179.4325 1.2561 33.9585 -147.1142 -144.3281 34.5992 26.5519 145.513 -97.4031 -155.1322 -36.1711 80.9128 126.3829 -116.7841 4.5175 -51.9402 64.8928 -173.8056 -141.8826 37.4458 40.757 -139.9145 -1.2635 -179.6245 179.3419 0.981 -177.9047 2.2246 -57.597 122.5324 62.0139 -117.8567 -179.6587 -59.8828 60.6269 60.8653 -179.3589 -58.8491 -60.4902 59.2856 179.7954 -178.2795 62.0219 -59.0123 -58.8594 -178.558 60.4078 62.7538 -56.9448 -177.979 179.464 60.3108 -60.8293 60.2234 -58.9297 179.9302 -61.4398 179.407 58.267 -0.2575 178.0163 178.1475 -3.5788 2.1014 122.5207 -118.219 -178.1891 -57.7699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 67 67 67 1.00e+00 60 T 0.1297490 0.0330351 0.0283745 1 -2670.28217907 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 204 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 201 vectors produced by pass 0 Test12= 9.11D-14 1.00D-09 XBig12= 4.11D+02 8.05D+00. AX will form 96 AO Fock derivatives at one time. 201 vectors produced by pass 1 Test12= 9.11D-14 1.00D-09 XBig12= 1.07D+02 1.52D+00. 201 vectors produced by pass 2 Test12= 9.11D-14 1.00D-09 XBig12= 1.10D+00 1.10D-01. 201 vectors produced by pass 3 Test12= 9.11D-14 1.00D-09 XBig12= 4.90D-03 6.11D-03. 201 vectors produced by pass 4 Test12= 9.11D-14 1.00D-09 XBig12= 1.11D-05 3.07D-04. 166 vectors produced by pass 5 Test12= 9.11D-14 1.00D-09 XBig12= 1.46D-08 8.84D-06. 55 vectors produced by pass 6 Test12= 9.11D-14 1.00D-09 XBig12= 1.67D-11 2.28D-07. 3 vectors produced by pass 7 Test12= 9.11D-14 1.00D-09 XBig12= 1.74D-14 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 1229 with 204 vectors. Isotropic polarizability for W= 0.000000 459.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.81339 1.81507 1.82098 1.82914 1.83049 1.83830 1.84341 1.84901 1.85490 1.85736 1.86216 1.86486 1.87451 1.88784 1.89344 1.89707 1.90003 1.90528 1.91218 1.91794 1.92103 1.92700 1.92751 1.92998 1.93510 1.94405 1.94510 1.94800 1.95058 1.95937 1.97011 1.97135 1.97499 1.98453 1.99308 1.99784 1.99959 2.00924 2.01040 2.01253 2.02155 2.02839 2.03137 2.04014 2.04283 2.04549 2.05029 2.05168 2.05457 2.05780 2.06027 2.06641 2.06926 2.07779 2.08352 2.09045 2.09792 2.10031 2.10254 2.11438 2.12463 2.12904 2.13356 2.13620 2.13823 2.14896 2.15163 2.15992 2.16461 2.16789 2.17423 2.17481 2.18291 2.18396 2.18850 2.19401 2.21483 2.21713 2.22496 2.23441 2.24178 2.25029 2.25982 2.27151 2.27375 2.27876 2.28657 2.29737 2.31146 2.31503 2.32204 2.33200 2.33975 2.34255 2.34599 2.34949 2.35288 2.35892 2.37088 2.38113 2.39436 2.39833 2.40688 2.41333 2.42081 2.42661 2.43813 2.44020 2.44355 2.45310 2.46946 2.48061 2.48189 2.48568 2.50121 2.50560 2.51555 2.51862 2.52641 2.53569 2.53694 2.54808 2.55213 2.55592 2.56232 2.56531 2.56900 2.57526 2.57756 2.58516 2.59513 2.60076 2.60838 2.61323 2.61881 2.62413 2.62941 2.63354 2.63883 2.64224 2.65785 2.66741 2.67217 2.67989 2.68578 2.69700 2.70131 2.70233 2.70717 2.71188 2.71894 2.72742 2.72999 2.73854 2.74324 2.75195 2.75559 2.76651 2.77893 2.78177 2.80686 2.81787 2.82906 2.83660 2.84083 2.84581 2.85495 2.86688 2.86754 2.87235 2.87555 2.87852 2.88711 2.89947 2.91050 2.91945 2.92385 2.93919 2.94051 2.94524 2.95659 2.96109 2.96549 2.98267 2.99386 3.00016 3.00756 3.01765 3.03828 3.05724 3.05763 3.07575 3.08853 3.10330 3.15984 3.16586 3.17716 3.20290 3.20503 3.21847 3.23078 3.23583 3.24630 3.25977 3.26781 3.28016 3.30954 3.31009 3.31832 3.34294 3.40235 3.41871 3.42261 3.42617 3.42943 3.43107 3.43302 3.43375 3.43737 3.44339 3.44597 3.45349 3.47009 3.50422 3.50884 3.51136 3.53323 3.61608 3.77649 3.85495 3.90602 3.94738 3.99117 3.99671 4.02543 4.02637 4.04020 4.08081 4.10444 4.11772 4.13902 4.14550 4.16829 4.18192 4.19033 4.21132 4.24444 4.28888 4.29704 4.38155 4.39566 4.41792 4.44039 4.45947 4.48643 4.49004 4.51260 4.52668 4.54217 4.54445 4.55907 4.57840 4.60682 4.65864 4.69958 4.75510 4.94158 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 62 63 64 65 66 67 S S O O O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.116953 0.223017 -0.488580 -0.464209 -0.496037 -0.542432 -0.476072 -0.403999 -0.502142 -0.513500 -0.507659 -0.077926 -0.332612 -0.064342 -0.229911 -0.375876 -0.518835 -0.626711 -0.070057 -0.051774 0.591705 0.237095 0.099259 -0.418581 -0.111040 0.613740 0.589659 0.209305 0.254730 -0.061160 0.295428 0.467986 0.659536 -0.296814 -0.315733 -0.313311 -0.343342 -0.372996 0.288831 -0.064931 0.183487 0.188217 0.179987 0.192023 0.309939 0.180646 0.181660 0.155602 0.156145 0.108749 0.111832 0.111306 0.118136 0.122363 0.115044 0.119276 0.115794 0.121705 0.164526 0.143870 0.151509 0.152287 0.139562 0.129678 0.130007 0.307372 0.302613 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S O O O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C 0.116953 0.223017 -0.488580 -0.464209 -0.496037 -0.542432 -0.476072 -0.403999 -0.502142 -0.513500 -0.197720 -0.077926 -0.332612 -0.064342 -0.229911 -0.375876 -0.518835 -0.016726 0.113431 0.136443 0.591705 0.237095 0.099259 -0.046571 0.251266 0.613740 0.589659 0.209305 0.566477 -0.061160 0.295428 0.467986 0.659536 0.035073 0.039811 0.043463 -0.178815 0.074670 0.288831 0.334316 -0.00000 501.713 69.635 493.524 6.903 67.596 382.242 520.806 68.427 592.504 4.253 96.170 487.626 -1.8790 -0.0012 -0.0002 0.0001 1.3085 3.3768 7.9719 11.7340 13.0008 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7129 11.5463 12.9753 14.2351 21.3364 22.6989 23.9085 29.4213 35.8476 38.4781 45.0142 47.5028 54.2495 56.5331 67.6299 78.0439 99.2282 105.7831 110.0338 111.0935 121.8627 130.0735 138.2440 156.7955 175.8173 183.4092 191.0074 204.2059 209.5852 224.4116 231.9018 241.1080 249.7860 253.2071 258.6638 264.0692 275.8564 283.3525 288.3207 312.5020 319.3434 321.8073 324.4455 328.6837 346.0275 347.6269 353.3506 372.7047 377.6325 384.5582 402.3598 411.9465 423.2691 441.5181 447.1659 459.3443 485.2761 497.1501 501.9359 552.2293 563.4858 567.8315 584.6871 596.9290 605.2619 606.9853 638.3923 644.7938 656.3494 673.5793 687.7469 709.8723 711.2198 725.8828 730.0949 740.1148 763.2182 770.6357 771.2260 774.0035 785.7669 804.3999 811.7635 813.1693 822.0549 861.8193 864.5416 883.7175 889.8201 919.9193 944.0016 947.0699 951.1461 964.0009 971.3163 974.2933 988.6013 1005.6984 1013.0140 1035.9960 1045.6621 1052.9444 1053.1173 1065.1695 1071.0940 1072.5416 1078.0235 1102.6467 1119.5948 1138.2396 1147.1766 1155.4624 1167.6889 1169.9187 1176.4107 1191.6404 1205.9256 1214.5760 1220.1934 1229.6289 1231.4426 1246.4263 1253.2188 1258.9537 1276.6289 1292.1660 1304.0718 1307.0258 1317.8970 1326.9589 1336.9710 1346.5144 1353.5718 1365.5033 1387.7806 1390.0909 1404.2608 1406.0357 1409.4499 1411.0194 1433.0180 1437.2267 1452.9189 1457.2571 1467.9479 1480.7738 1481.8189 1482.5596 1484.7760 1485.9880 1487.1594 1491.3940 1495.5458 1504.5380 1506.1125 1507.9565 1524.3080 1540.0652 1548.6047 1563.9281 1590.2061 1625.5460 1647.9722 1681.6514 1738.0331 1790.4546 1808.5779 1856.3315 3047.4134 3049.1268 3052.8609 3055.9091 3063.2756 3065.7131 3101.3612 3116.7856 3118.5470 3118.6395 3119.1003 3128.6858 3128.8330 3132.0625 3132.9125 3137.0147 3137.6386 3137.9310 3141.3126 3163.3696 3170.6047 3191.4844 3215.7038 3310.7718 3575.7317 3598.8708 3690.6992 6.8591 5.4028 5.4881 5.8643 5.6146 4.8943 3.1499 6.0387 6.0352 7.1833 1.3850 2.8739 7.3336 6.8595 7.0072 4.6877 8.2786 2.4669 8.7515 5.4009 5.4514 4.4218 5.3072 4.5021 1.8220 5.2892 5.9416 3.5179 1.2731 4.3779 4.4078 3.9354 5.2904 2.1235 4.3802 1.0688 2.9340 3.9362 2.2595 1.4221 3.4598 4.8682 3.5656 2.9412 2.9352 6.1962 5.7134 3.0131 3.4063 4.2972 4.1451 4.8953 3.1243 6.3718 5.9589 4.6998 1.6855 3.6043 4.1402 5.4243 2.8823 1.8450 4.7731 3.8919 4.5684 4.3561 6.1404 6.2345 4.9273 7.3866 5.4666 9.0677 3.5567 5.6509 5.6260 1.7520 4.9379 7.9483 5.7633 5.1009 5.3935 6.0091 6.3393 5.3976 6.7959 4.2969 3.5043 1.9906 4.7118 4.1568 1.7526 3.9796 1.6549 5.6722 3.0630 1.2014 3.7371 1.9003 5.2297 2.2501 3.2284 1.7402 3.3469 2.9579 1.5454 5.8053 4.0143 10.0964 4.3581 3.1665 1.8617 1.7569 2.0869 2.0316 1.2713 2.1596 1.8422 1.3113 2.1302 2.3087 2.6902 3.2271 2.9227 4.9027 1.5011 2.2966 2.7326 1.4203 3.0788 2.3878 1.1187 2.0738 1.8808 2.2081 5.5313 3.3125 2.5216 1.2064 2.0167 1.2542 2.1016 1.2205 1.2505 1.1036 1.1541 1.0441 1.0481 1.0983 1.1069 1.3080 1.0477 1.0439 1.0442 1.0486 1.0561 1.0544 1.0711 7.0578 4.7456 1.9128 2.7212 11.6021 1.6069 8.7028 9.8168 11.7701 11.9909 12.9812 1.0350 1.0353 1.0300 1.0359 1.0626 1.0373 1.0672 1.0883 1.1034 1.1011 1.1029 1.1030 1.1019 1.1031 1.1084 1.0843 1.0804 1.0765 1.1010 1.1026 1.1051 1.0988 1.1166 1.0949 1.0476 1.0790 1.1009 0.0002 0.0004 0.0005 0.0007 0.0015 0.0015 0.0011 0.0031 0.0046 0.0063 0.0017 0.0038 0.0127 0.0129 0.0189 0.0168 0.0480 0.0163 0.0624 0.0393 0.0477 0.0441 0.0598 0.0652 0.0332 0.1048 0.1277 0.0864 0.0329 0.1299 0.1397 0.1348 0.1945 0.0802 0.1727 0.0439 0.1315 0.1862 0.1107 0.0818 0.2079 0.2970 0.2211 0.1872 0.2071 0.4412 0.4203 0.2466 0.2862 0.3744 0.3954 0.4895 0.3298 0.7318 0.7020 0.5843 0.2339 0.5249 0.6146 0.9746 0.5392 0.3505 0.9614 0.8171 0.9861 0.9456 1.4744 1.5272 1.2506 1.9746 1.5234 2.6922 1.0600 1.7543 1.7669 0.5654 1.6947 2.7811 2.0197 1.8005 1.9621 2.2909 2.4612 2.1029 2.7058 1.8804 1.5432 0.9160 2.1981 2.0726 0.9202 2.1031 0.8821 3.1057 1.7026 0.6719 2.1519 1.1324 3.1620 1.4229 2.0798 1.1367 2.1870 1.9773 1.0446 3.9346 2.7487 7.2325 3.2186 2.4171 1.4435 1.3820 1.6765 1.6384 1.0366 1.8068 1.5784 1.1398 1.8687 2.0567 2.4036 2.9539 2.7045 4.5783 1.4414 2.2592 2.7380 1.4296 3.1506 2.4772 1.1782 2.2153 2.0303 2.4258 6.2765 3.7713 2.9296 1.4052 2.3605 1.4713 2.5427 1.4854 1.5553 1.3808 1.4653 1.3489 1.3559 1.4223 1.4378 1.7017 1.3652 1.3680 1.3760 1.3985 1.4115 1.4126 1.4663 9.8628 6.7053 2.7564 4.0543 18.0627 2.5712 14.5005 17.4717 22.2309 23.1088 26.3558 5.6632 5.6712 5.6559 5.6999 5.8750 5.7438 6.0478 6.2290 6.3227 6.3094 6.3220 6.3611 6.3558 6.3758 6.4099 6.2866 6.2668 6.2452 6.4015 6.5008 6.5452 6.5942 6.8030 7.0708 7.8920 8.2337 8.8354 0.0322 0.4711 0.1020 1.0030 0.0318 0.6458 0.6360 0.4613 3.8148 2.2479 2.1853 3.5134 4.8245 4.6039 1.1584 5.0301 2.9423 0.3501 4.5688 4.1241 1.9897 5.1979 1.3267 2.4245 0.9986 3.8592 1.4041 1.7871 0.4289 3.3592 3.6049 1.2869 18.7695 2.2767 1.6466 0.0239 2.2459 34.5053 6.8930 36.2851 8.4598 4.8687 12.1004 4.0614 5.9922 3.4137 29.1118 4.5525 3.5437 28.6271 38.4684 41.6368 4.5264 14.0665 21.7537 6.7957 451.8459 20.5622 5.8403 20.8545 61.8160 62.3524 18.5482 17.6385 20.6910 70.7968 20.3354 27.1151 9.1758 7.0814 54.2408 0.8489 11.6016 25.0660 1.7651 34.6347 15.2500 116.5713 31.0840 23.1415 17.6902 6.1716 44.7013 44.0756 8.2416 37.9888 58.2954 5.8329 19.8308 76.5552 3.1132 37.0710 19.3368 13.6141 142.9476 0.3460 2.4734 44.2874 557.6963 166.9906 160.6293 17.3407 41.7587 4.8358 6.4501 245.5965 112.9645 20.0896 351.6834 465.8515 16.3868 61.8643 28.4213 254.1529 4.2074 149.7873 32.8871 3.3241 72.9194 103.7395 2.7576 231.2502 16.4622 54.3829 21.6002 29.5740 40.0728 29.2878 155.2360 156.4163 9.6387 13.4448 195.7950 152.8086 61.3697 115.9704 140.5227 4.3872 160.1091 18.9844 32.5398 8.8447 1.8085 23.3033 14.8143 10.5713 8.8894 17.8601 33.3116 28.5336 0.0084 0.1585 0.2241 9.9002 31.9433 10.4043 27.7995 51.0300 75.4849 637.4414 155.0373 15.4669 392.5342 115.6566 456.5147 368.0388 311.5716 957.8710 43.3652 19.3309 106.3981 23.6113 18.3778 12.9158 2.8343 19.2585 18.8402 2.3343 30.9047 53.3591 10.4345 42.0270 40.8634 21.3479 22.9915 21.5737 48.5022 8.2831 17.3848 5.5510 2.2661 19.1389 104.1013 107.8334 70.3139 -0.01 -0.03 0.01 -0.04 0.12 -0.16 0.03 -0.01 0.06 0.02 0.01 0.03 0.03 0.04 0.01 0.01 0.02 0.04 0.03 0.03 0.04 0.01 -0.13 0.19 0.03 -0.00 0.04 0.00 -0.02 0.03 0.00 -0.05 0.06 -0.00 0.01 -0.07 -0.02 -0.02 -0.07 -0.01 0.01 -0.11 0.00 -0.09 0.12 -0.02 -0.01 -0.13 -0.02 0.02 -0.03 -0.05 0.08 -0.13 -0.01 -0.03 0.03 -0.00 -0.04 0.05 0.01 -0.02 0.05 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.04 0.02 0.02 0.02 0.00 -0.02 0.05 0.00 -0.03 0.05 0.03 0.02 0.05 0.03 0.03 0.03 -0.01 0.02 -0.02 -0.03 -0.03 -0.11 0.03 0.01 0.04 0.02 0.01 0.03 0.02 0.03 0.01 0.04 0.04 0.03 -0.03 0.07 -0.08 -0.05 -0.05 -0.12 -0.03 0.07 -0.10 0.01 -0.19 0.26 -0.02 -0.04 0.02 -0.00 -0.05 0.06 -0.01 -0.00 -0.03 -0.03 -0.02 -0.03 0.00 -0.07 0.07 0.02 0.04 -0.05 0.02 0.03 -0.03 0.04 0.01 0.06 0.04 0.03 0.05 0.02 0.02 0.02 0.03 0.01 0.04 0.01 0.00 0.02 0.01 0.04 0.00 0.02 0.04 0.01 0.01 0.02 0.01 0.03 0.05 0.03 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