Gaussian 16 GINC-MILES GMALLOCI gatifloxacin opt6-31G** ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (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 353.2194031999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8058,-3.014,.084;1.0471,1.6316,-.3233;-3.2082,-2.5927,.2126;-5.4991,-1.4815,.8278;-5.9449,.3473,-.4711;-1.8264,1.2219,-.1874;2.7898,-.4561,-.1882;5.6306,-.2029,-.2056;-1.4579,2.6496,-.3329;-1.959,3.668,.6344;-.5063,3.2922,.6189;-.8765,.163,-.121;-3.1754,.9336,-.1147;.5088,.3833,-.1888;-1.327,-1.1678,.0183;1.4105,-.6825,-.1199;3.5136,-.2155,1.0685;4.8349,.5181,.7943;3.5738,-1.0669,-1.2663;4.8899,-.3159,-1.4605;-3.7069,-.288,.0172;-2.7848,-1.4496,.0937;-.4226,-2.2347,.0871;.9458,-1.9874,.0177;5.6509,.6544,2.0785;-5.1642,-.4104,.0775;1.2578,2.1029,-1.651;6.4392,.3702,-.4001;5.7501,-1.1433,.1429;-1.5009,2.5273,-1.4152;-2.1998,4.643,.2108;-2.5393,3.2789,1.4711;-.1709,2.6662,1.4458;.1686,4.0303,.1855;-3.8928,1.7526,-.1666;2.8831,.4572,1.6499;3.7645,-1.2014,1.4597;4.6182,1.5017,.3776;3.8215,-2.071,-.9219;2.9866,-.9317,-2.1746;4.638,.7059,-1.7442;5.5141,-.925,-2.1144;-.7837,-3.2575,.1947;5.8942,-.3367,2.4613;6.5716,1.1986,1.8679;5.0692,1.1986,2.8226;1.3648,1.2533,-2.3254;.4059,2.708,-1.9612;2.1639,2.708,-1.6823; g16 Output=mol.log NProcShared=52 Mem=4Gb 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 gatifloxacin 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 23 23 25 25 25 27 27 27 24 14 27 22 26 26 9 12 13 16 17 19 18 20 28 29 10 11 30 11 31 32 33 34 14 15 21 35 16 22 23 24 18 36 37 25 38 20 39 40 41 42 22 26 24 43 44 45 46 47 48 49 1.3409 1.3661 1.4245 1.2248 1.3499 1.2184 1.4817 1.4241 1.3814 1.3994 1.4701 1.4663 1.4672 1.4616 1.01 1.01 1.4913 1.4914 1.09 1.5006 1.09 1.09 1.09 1.09 1.4043 1.4119 1.3387 1.09 1.3978 1.4867 1.4003 1.392 1.536 1.09 1.09 1.5276 1.09 1.5277 1.09 1.09 1.09 1.09 1.4851 1.4637 1.3923 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 12 16 16 17 18 18 18 20 20 28 6 6 6 10 11 9 9 11 11 31 9 9 10 10 33 6 6 14 6 6 21 2 2 12 12 12 22 7 7 14 7 7 7 18 18 36 8 8 8 17 17 25 7 7 7 20 20 39 8 8 8 19 19 41 13 13 22 3 3 15 15 15 24 1 1 16 18 18 18 44 44 45 4 4 5 2 2 2 47 47 48 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 27 12 13 13 17 19 19 20 28 29 28 29 29 10 11 30 30 30 31 32 31 32 32 33 34 33 34 34 14 15 15 21 35 35 12 16 16 22 23 23 14 24 24 18 36 37 36 37 37 17 25 38 25 38 38 20 39 40 39 40 40 19 41 42 41 42 42 22 26 26 15 21 21 24 43 43 16 23 23 44 45 46 45 46 46 5 21 21 47 48 49 48 49 49 116.8961 123.723 116.6894 119.5877 118.0367 119.7017 115.6875 110.3821 106.6522 106.6525 106.5153 106.5157 120.0001 120.7151 120.7429 88.83 135.0245 135.0032 115.6581 115.6582 115.7152 115.7147 120.0 115.6602 115.6602 115.7159 115.7158 120.0 122.6216 119.5141 117.8643 125.686 118.9076 115.4064 122.4668 116.5785 120.9547 119.7716 121.1252 119.1032 120.6679 119.0466 120.2855 110.4328 105.7919 105.7915 107.3407 107.3409 119.9999 110.7002 109.0902 106.9004 110.6129 109.1627 110.307 110.4453 105.8397 105.84 107.2889 107.2888 120.0001 111.4356 105.5508 105.5506 107.1505 107.1506 119.9999 118.1844 118.4021 123.4135 121.3863 121.3575 117.2562 119.8006 120.3841 119.8153 120.5637 119.4666 119.9697 109.4715 109.4711 109.4715 109.4709 109.4711 109.4712 125.7821 109.6487 124.5692 109.4714 109.4712 109.4713 109.471 109.4709 109.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 14 14 14 12 12 12 13 13 13 9 9 13 13 9 9 12 12 17 17 19 19 16 16 16 19 19 19 16 16 16 17 17 17 20 20 20 28 28 28 29 29 29 18 18 18 28 28 28 29 29 29 6 6 30 30 6 6 30 30 31 31 32 32 6 6 15 15 6 6 14 14 6 6 35 35 2 2 12 12 12 12 23 23 12 12 22 22 7 7 14 14 7 7 7 36 36 36 37 37 37 8 8 8 17 17 17 38 38 38 7 7 7 39 39 39 40 40 40 13 13 26 26 13 13 22 22 15 15 43 43 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 14 14 27 27 27 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 26 26 26 26 24 24 24 24 12 16 47 48 49 10 11 30 10 11 30 14 15 14 15 21 35 21 35 14 24 14 24 18 36 37 18 36 37 20 39 40 20 39 40 17 25 38 17 25 38 17 25 38 19 41 42 19 41 42 19 41 42 31 32 31 32 33 34 33 34 33 34 33 34 2 16 2 16 22 23 22 23 22 26 22 26 7 24 7 24 3 21 3 21 24 43 24 43 1 23 1 23 8 25 38 8 25 38 8 25 38 44 45 46 44 45 46 44 45 46 8 41 42 8 41 42 8 41 42 3 15 3 15 4 5 4 5 1 16 1 16 -89.9969 90.0283 -24.7769 95.223 -144.7767 -125.7837 -54.139 90.0347 54.2135 125.8582 -89.9681 -0.0127 179.998 179.9902 0.0008 -179.997 0.003 0.0003 -179.9997 89.6391 -90.3771 -120.0014 59.9823 -158.5374 -42.6945 85.6197 49.9322 165.775 -65.9107 159.381 -84.8045 43.5665 -49.5915 66.2229 -165.4061 59.6767 -178.3835 -59.1102 174.9961 -63.0641 56.2092 -55.6432 66.2966 -174.4301 -59.7519 56.2301 -175.734 -175.1573 -59.1753 68.8606 55.654 171.6359 -60.3281 -143.6283 4.1648 -19.5022 128.291 -4.1232 143.6769 -128.2645 19.5356 147.9848 -0.0014 0.0017 -147.9844 0.0161 179.9899 -179.9943 -0.0206 0.0164 -179.9948 -179.9734 0.0153 -0.0184 -179.9726 179.9816 0.0274 -0.0311 179.9854 179.9936 0.0101 179.892 -0.0334 -0.097 179.9777 0.0005 -179.9997 179.9893 -0.0109 -0.0013 -179.9775 179.9824 0.0063 -53.6642 -174.7065 63.7432 -168.5348 70.4229 -51.1274 61.2062 -59.8361 178.6135 -60.5884 59.4113 179.4114 61.4041 -178.5962 -58.5961 -177.7231 -57.7234 62.2767 53.3868 -61.6107 168.3843 -61.5182 -176.5157 53.4792 168.2922 53.2946 -76.7104 -179.8915 0.0339 0.0602 179.9856 -149.9869 29.9941 30.0615 -149.9576 -179.9879 -0.0115 0.0123 179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00193 0.00373 0.00411 0.00620 0.00671 0.00786 0.00969 0.01101 0.01217 0.01387 0.01604 0.01743 0.01914 0.01948 0.02009 0.02128 0.02130 0.02172 0.02208 0.02298 0.02434 0.02490 0.02599 0.02653 0.02783 0.02951 0.03113 0.03197 0.03346 0.03441 0.03879 0.04233 0.04313 0.04447 0.04746 0.04778 0.05103 0.05438 0.05468 0.05663 0.05777 0.06112 0.06321 0.07330 0.07892 0.08594 0.08691 0.08912 0.09116 0.09256 0.09559 0.10218 0.10586 0.10695 0.11098 0.12018 0.12058 0.13978 0.14226 0.15154 0.15755 0.15896 0.15973 0.15993 0.16009 0.16028 0.16065 0.16164 0.16364 0.17208 0.17518 0.20129 0.21037 0.22911 0.23183 0.23895 0.24449 0.24730 0.24972 0.25083 0.25336 0.25405 0.25775 0.26424 0.27714 0.28172 0.28624 0.28810 0.29401 0.29767 0.30893 0.31748 0.32695 0.32932 0.33206 0.33917 0.34391 0.34582 0.34738 0.34771 0.34788 0.34801 0.34809 0.34811 0.34812 0.34812 0.34815 0.34817 0.34820 0.34827 0.34835 0.34854 0.34917 0.34957 0.34994 0.35102 0.35441 0.35777 0.36193 0.37705 0.38617 0.40755 0.41573 0.42072 0.43456 0.44221 0.45688 0.45976 0.46269 0.46493 0.47634 0.48260 0.51335 0.55196 0.56136 0.56597 0.58953 0.73659 0.91840 0.94125 -2.79838631e-13 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 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 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 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0.12908 -3.02349 3.07957 -0.07547 -0.03022 3.09792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000100 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.783718e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 23 23 25 25 25 27 27 27 24 14 27 22 26 26 9 12 13 16 17 19 18 20 28 29 10 11 30 11 31 32 33 34 14 15 21 35 16 22 23 24 18 36 37 25 38 20 39 40 41 42 22 26 24 43 44 45 46 47 48 49 1.359 1.3765 1.4397 1.2431 1.2555 1.2654 1.4597 1.4011 1.366 1.4141 1.4653 1.461 1.5244 1.5116 1.0246 1.0266 1.5084 1.5011 1.0847 1.508 1.0852 1.0847 1.0854 1.0847 1.4202 1.416 1.3697 1.0821 1.4083 1.4943 1.4018 1.4083 1.5289 1.0894 1.1036 1.5221 1.0924 1.5236 1.1 1.0909 1.0902 1.0906 1.4539 1.5457 1.3724 1.0833 1.0941 1.0933 1.0926 1.0935 1.0956 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 12 16 16 17 18 18 18 20 20 28 6 6 6 10 11 9 9 11 11 31 9 9 10 10 33 6 6 14 6 6 21 2 2 12 12 12 22 7 7 14 7 7 7 18 18 36 8 8 8 17 17 25 7 7 7 20 20 39 8 8 8 19 19 41 13 13 22 3 3 15 15 15 24 1 1 16 18 18 18 44 44 45 4 4 5 2 2 2 47 47 48 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 27 12 13 13 17 19 19 20 28 29 28 29 29 10 11 30 30 30 31 32 31 32 32 33 34 33 34 34 14 15 15 21 35 35 12 16 16 22 23 23 14 24 24 18 36 37 36 37 37 17 25 38 25 38 38 20 39 40 39 40 40 19 41 42 41 42 42 22 26 26 15 21 21 24 43 43 16 23 23 44 45 46 45 46 46 5 21 21 47 48 49 48 49 49 113.8131 123.2525 117.8714 118.7329 116.4584 120.0283 112.6097 113.2286 109.3037 109.3263 109.5568 109.3942 105.7595 118.9853 119.7541 113.954 116.7109 117.0809 116.8602 118.6528 119.1178 117.3813 114.4565 117.1735 117.2779 117.0205 119.6503 114.7856 123.4273 117.857 118.6704 127.2022 115.5299 117.2634 120.9619 117.7637 121.2719 123.0857 119.5212 117.3874 118.709 123.8994 117.3782 111.0782 109.1857 111.4371 107.2363 109.7367 108.0254 108.4081 109.6301 104.6445 113.5559 109.1536 111.0378 109.1413 112.8522 109.7864 109.7672 107.7177 107.4402 109.7087 106.5328 107.3179 111.543 111.7412 109.7756 118.1422 115.7527 126.0747 118.9154 126.5995 114.4713 120.3998 118.4854 121.0905 118.9215 118.7827 122.2914 111.5906 111.3582 108.9429 108.8423 108.136 107.8473 126.8708 117.9371 115.1886 110.8499 110.7577 106.189 109.6849 109.7769 109.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 14 14 14 12 12 12 13 13 13 9 9 13 13 9 9 12 12 17 17 19 19 16 16 16 19 19 19 16 16 16 17 17 17 20 20 20 28 28 28 29 29 29 18 18 18 28 28 28 29 29 29 6 6 30 30 6 6 30 30 31 31 32 32 6 6 15 15 6 6 14 14 6 6 35 35 2 2 12 12 12 12 23 23 12 12 22 22 7 7 14 14 7 7 7 36 36 36 37 37 37 8 8 8 17 17 17 38 38 38 7 7 7 39 39 39 40 40 40 13 13 26 26 13 13 22 22 15 15 43 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 14 14 27 27 27 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 26 26 26 26 24 24 24 12 16 47 48 49 10 11 30 10 11 30 14 15 14 15 21 35 21 35 14 24 14 24 18 36 37 18 36 37 20 39 40 20 39 40 17 25 38 17 25 38 17 25 38 19 41 42 19 41 42 19 41 42 31 32 31 32 33 34 33 34 33 34 33 34 2 16 2 16 22 23 22 23 22 26 22 26 7 24 7 24 3 21 3 21 24 43 24 43 1 23 1 23 8 25 38 8 25 38 8 25 38 44 45 46 44 45 46 44 45 46 8 41 42 8 41 42 8 41 42 3 15 3 15 4 5 4 5 1 16 1 -97.3193 83.2441 -59.3112 62.6826 -178.4935 -135.4533 -65.2619 80.6077 40.1358 110.3273 -103.8032 -14.7427 167.7412 169.704 -7.812 -170.3824 8.8168 5.4114 -175.3894 68.1319 -113.2389 -150.2707 28.3584 -154.8677 -36.8107 82.4385 60.7646 178.8216 -61.9292 155.9942 -81.6783 38.1404 -61.0491 61.2784 -178.9029 53.0167 177.4809 -63.3666 175.4488 -60.087 59.0655 -69.2228 55.2415 174.394 -55.0203 65.8572 -176.6108 -177.3115 -56.434 61.0979 67.1813 -171.9412 -54.4093 -140.738 2.9268 2.2336 145.8984 -1.2728 141.3733 -146.1106 -3.4645 146.7627 0.4792 1.4596 -144.8239 -4.5712 174.8455 172.9258 -7.6574 4.3223 -176.5692 -173.315 5.7934 1.1907 179.3084 -177.9964 0.1212 1.7142 -177.0044 -177.7206 3.5608 -179.3593 1.9002 1.5144 -177.2261 0.0243 178.2494 179.183 -2.5919 3.0894 -176.1389 -178.2646 2.5071 -54.2289 -176.3254 59.2034 -173.4602 64.4434 -60.0279 69.4416 -52.6549 -177.1261 -63.9851 57.8653 176.6906 57.4308 179.2812 -61.8935 -179.1216 -57.2712 61.5541 56.725 -61.0754 175.6238 -67.4386 174.761 51.4602 175.8723 58.0719 -65.2289 176.7893 -4.5839 -1.113 177.5137 -170.5504 8.8203 7.396 -173.2334 176.4466 -4.3241 -1.7317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.2194031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8058,-3.014,.084;1.0471,1.6316,-.3233;-3.2082,-2.5927,.2126;-5.4991,-1.4815,.8278;-5.9449,.3473,-.4711;-1.8264,1.2219,-.1874;2.7898,-.4561,-.1882;5.6306,-.2029,-.2056;-1.4579,2.6496,-.3329;-1.959,3.668,.6344;-.5063,3.2922,.6189;-.8765,.163,-.121;-3.1754,.9336,-.1147;.5088,.3833,-.1888;-1.327,-1.1678,.0183;1.4105,-.6825,-.1199;3.5136,-.2155,1.0685;4.8349,.5181,.7943;3.5738,-1.0669,-1.2663;4.8899,-.3159,-1.4605;-3.7069,-.288,.0172;-2.7848,-1.4496,.0937;-.4226,-2.2347,.0871;.9458,-1.9874,.0177;5.6509,.6544,2.0785;-5.1642,-.4104,.0775;1.2578,2.1029,-1.651;6.4392,.3702,-.4001;5.7501,-1.1433,.1429;-1.5009,2.5273,-1.4152;-2.1998,4.643,.2108;-2.5393,3.2789,1.4711;-.1709,2.6662,1.4458;.1686,4.0303,.1855;-3.8928,1.7526,-.1666;2.8831,.4572,1.6499;3.7645,-1.2014,1.4597;4.6182,1.5017,.3776;3.8215,-2.071,-.9219;2.9866,-.9317,-2.1746;4.638,.7059,-1.7442;5.5141,-.925,-2.1144;-.7837,-3.2575,.1947;5.8942,-.3367,2.4613;6.5716,1.1986,1.8679;5.0692,1.1986,2.8226;1.3648,1.2533,-2.3254;.4059,2.708,-1.9612;2.1639,2.708,-1.6823; 0.000000 4.724735 0.000000 5.033312 6.019923 0.000000 7.500891 7.339561 2.619439 0.000000 8.466394 7.110509 4.074380 2.287004 0.000000 5.586536 2.905740 4.076830 4.672015 4.219888 0.000000 2.754124 2.722820 6.379789 8.413653 8.776131 4.911719 0.000000 4.755549 4.938392 9.165720 11.250465 11.591609 7.591919 2.852115 0.000000 6.549955 2.703968 5.553632 5.894447 5.045082 1.481651 5.263959 7.641976 0.000000 7.689329 3.755097 6.398029 6.251965 5.304392 2.583862 6.343183 8.561045 1.491278 0.000000 6.737958 2.461379 6.488250 6.910854 6.280040 2.584362 5.056228 7.110349 1.491442 1.500601 0.000000 4.162942 2.428569 3.625189 4.997303 5.083819 1.424074 3.718811 6.517928 2.562442 3.745325 3.236726 0.000000 6.358882 4.284883 3.541609 3.481465 2.853226 1.381377 6.125380 8.879501 2.437637 3.085081 3.636655 2.424625 0.000000 3.646680 1.366056 4.778471 6.372269 6.459972 2.481212 2.430546 5.155264 3.004129 4.190101 3.185044 1.404345 3.725809 0.000000 3.636923 3.686419 2.367912 4.261469 4.884674 2.449975 4.182966 7.027756 3.835755 4.915686 4.574480 1.411872 2.801813 2.412253 0.000000 2.373548 2.351274 5.009173 7.019908 7.435438 3.756171 1.399425 4.248130 4.401815 5.554219 4.474169 2.438286 4.862333 1.397762 2.783617 0.000000 3.423072 3.381199 7.180964 9.104365 9.599497 5.670891 1.470058 2.470866 5.906652 6.724535 5.354035 4.564116 6.889348 3.311825 5.043927 2.460369 0.000000 4.706985 4.103211 8.643316 10.525734 10.855160 6.769933 2.469171 1.467235 6.738932 7.490295 6.021197 5.795167 8.072411 4.438445 6.435328 3.742154 1.535965 0.000000 2.956405 3.815149 7.107090 9.320658 9.655980 5.963622 1.466299 2.470224 6.324683 7.526208 6.261226 4.757051 7.133014 3.557852 5.067368 2.478278 2.485920 2.889407 0.000000 4.379143 4.455681 8.576847 10.701694 10.900075 7.006732 2.459436 1.461567 7.096495 8.195578 6.816250 5.939274 8.271728 4.615207 6.446893 3.746709 2.880993 2.404725 1.527689 0.000000 6.150236 5.138222 2.366120 2.300760 2.377117 2.420318 6.502119 9.340545 3.716190 4.368756 4.839805 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3.65842 3.91068 4.00361 4.05456 4.11180 4.12354 4.14060 4.17188 4.22561 4.24816 4.32591 4.35212 4.39576 4.41932 4.43904 4.47693 4.48652 4.50010 4.53815 4.57451 4.61552 4.64412 4.64812 4.67825 4.72847 4.84815 4.96947 5.75322 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 F O O O O N N N 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 -0.305726 -0.556419 -0.590953 -0.649983 -0.669138 -0.577651 -0.526284 -0.483875 0.059138 -0.252058 -0.211507 0.311328 0.099423 0.290294 -0.007120 0.198149 -0.032312 0.004016 -0.046923 -0.095112 -0.091990 0.347205 -0.203437 0.325541 -0.342700 0.476708 -0.090052 0.374996 0.363292 0.137598 0.133412 0.136314 0.131464 0.127250 0.136099 0.164957 0.127391 0.181040 0.135093 0.160045 0.186467 0.182957 0.115321 0.144376 0.145492 0.157007 0.127166 0.119977 0.133724 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 55.9281 8.2129 0.0385 56.5279 -174.9092 -159.8664 -143.8894 -25.9648 -18.0913 1.6105 -15.3542 -0.3114 15.6656 -25.9648 -18.0913 1.6105 1829.0977 41.1635 20.0498 94.5212 55.9440 40.4027 30.6095 -11.6654 5.9265 5.0762 -11498.6481 -2883.3881 -761.6439 -427.2562 -596.0559 -80.9294 -228.5662 -72.9821 -228.9600 -2502.4180 -1756.2597 -598.6952 15.4260 -57.5985 29.1652 0 -1302.2361756 2.399E-9 4.554E-6 -11.4154568,-0.2315226,11.6469794,-19.3041919,-13.4504532,1.1973664 C01 [X(C19H22F1N3O4)] 22.0038053 3.2311918 0.0151327 0.000005863 0.000001057 -0.000007302 -0.000001863 0.000000997 0.000002289 0.000004897 -0.000006710 -0.000006144 0.000002807 -0.000010835 -0.000003472 -0.000000909 -0.000010052 0.000001058 -0.000001334 -0.000004370 0.000001653 0.000001624 0.000003471 -0.000002072 0.000001082 0.000008020 -0.000001279 -0.000003584 -0.000004214 0.000004470 -0.000004967 -0.000007540 0.000006145 -0.000004211 -0.000005981 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6263,-3.1638,-.0478;1.1456,1.565,-.4084;-3.2574,-2.5671,-.1472;-5.8481,-1.2417,-.199;-5.7269,.9888,-.5051;-1.7202,1.2628,-.068;2.824,-.5838,-.2922;5.6437,-.217,-.2505;-1.2889,2.6315,.199;-2.0704,3.4653,1.1835;-.6865,2.9766,1.5299;-.8359,.1782,-.137;-3.0615,1.0238,-.1672;.5717,.3229,-.2578;-1.3872,-1.1261,-.1368;1.4278,-.7945,-.2157;3.4477,.0821,.8545;4.7369,.7933,.4429;3.6857,-1.6029,-.8868;4.965,-.9448,-1.3883;-3.6831,-.1951,-.2294;-2.8577,-1.3901,-.1613;-.5326,-2.2372,-.1317;.8291,-2.066,-.1265;5.479,1.4306,1.6091;-5.2256,-.1584,-.322;1.44,1.9074,-1.7754;6.4796,.2619,-.5997;5.9807,-.8997,.4381;-.8937,3.1462,-.6703;-2.2139,4.5117,.9345;-2.9054,3.0089,1.704;-.6142,2.1793,2.263;.1437,3.6746,1.5339;-3.6917,1.9031,-.1855;2.7688,.8419,1.2399;3.6595,-.6316,1.6691;4.5079,1.5332,-.3274;3.9343,-2.4138,-.1864;3.186,-2.054,-1.7452;4.7571,-.1975,-2.1544;5.6736,-1.6795,-1.7723;-.9721,-3.2269,-.1026;5.7267,.6941,2.3794;6.3999,1.9173,1.2769;4.8411,2.1938,2.0609;2.1269,1.1816,-2.2192;.5209,1.957,-2.3699;1.9099,2.8916,-1.748; Gaussian 16 GINC-MILES GMALLOCI gatifloxacin 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 0 353.2194031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6263,-3.1638,-.0478;1.1456,1.565,-.4084;-3.2574,-2.5671,-.1472;-5.8481,-1.2417,-.199;-5.7269,.9888,-.5051;-1.7202,1.2628,-.068;2.824,-.5838,-.2922;5.6437,-.217,-.2505;-1.2889,2.6315,.199;-2.0704,3.4653,1.1835;-.6865,2.9766,1.5299;-.8359,.1782,-.137;-3.0615,1.0238,-.1672;.5717,.3229,-.2578;-1.3872,-1.1261,-.1368;1.4278,-.7945,-.2157;3.4477,.0821,.8545;4.7369,.7933,.4429;3.6857,-1.6029,-.8868;4.965,-.9448,-1.3883;-3.6831,-.1951,-.2294;-2.8577,-1.3901,-.1613;-.5326,-2.2372,-.1317;.8291,-2.066,-.1265;5.479,1.4306,1.6091;-5.2256,-.1584,-.322;1.44,1.9074,-1.7754;6.4796,.2619,-.5997;5.9807,-.8997,.4381;-.8937,3.1462,-.6703;-2.2139,4.5117,.9345;-2.9054,3.0089,1.704;-.6142,2.1793,2.263;.1437,3.6746,1.5339;-3.6917,1.9031,-.1855;2.7688,.8419,1.2399;3.6595,-.6316,1.6691;4.5079,1.5332,-.3274;3.9343,-2.4138,-.1864;3.186,-2.054,-1.7452;4.7571,-.1975,-2.1544;5.6736,-1.6795,-1.7723;-.9721,-3.2269,-.1026;5.7267,.6941,2.3794;6.3999,1.9173,1.2769;4.8411,2.1938,2.0609;2.1269,1.1816,-2.2192;.5209,1.957,-2.3699;1.9099,2.8916,-1.748; gatifloxacin 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 23 23 25 25 25 27 27 27 24 14 27 22 26 26 9 12 13 16 17 19 18 20 28 29 10 11 30 11 31 32 33 34 14 15 21 35 16 22 23 24 18 36 37 25 38 20 39 40 41 42 22 26 24 43 44 45 46 47 48 49 1.359 1.3765 1.4397 1.2431 1.2555 1.2654 1.4597 1.4011 1.366 1.4141 1.4653 1.461 1.5244 1.5116 1.0246 1.0266 1.5084 1.5011 1.0847 1.508 1.0852 1.0847 1.0854 1.0847 1.4202 1.416 1.3697 1.0821 1.4083 1.4943 1.4018 1.4083 1.5289 1.0894 1.1036 1.5221 1.0924 1.5236 1.1 1.0909 1.0902 1.0906 1.4539 1.5457 1.3724 1.0833 1.0941 1.0933 1.0926 1.0935 1.0956 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 9 9 12 16 16 17 18 18 18 20 20 28 6 6 6 10 11 9 9 11 11 31 9 9 10 10 33 6 6 14 6 6 21 2 2 12 12 12 22 7 7 14 7 7 7 18 18 36 8 8 8 17 17 25 7 7 7 20 20 39 8 8 8 19 19 41 13 13 22 3 3 15 15 15 24 1 1 16 18 18 18 44 44 45 4 4 5 2 2 2 47 47 48 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 27 12 13 13 17 19 19 20 28 29 28 29 29 10 11 30 30 30 31 32 31 32 32 33 34 33 34 34 14 15 15 21 35 35 12 16 16 22 23 23 14 24 24 18 36 37 36 37 37 17 25 38 25 38 38 20 39 40 39 40 40 19 41 42 41 42 42 22 26 26 15 21 21 24 43 43 16 23 23 44 45 46 45 46 46 5 21 21 47 48 49 48 49 49 113.8131 123.2525 117.8714 118.7329 116.4584 120.0283 112.6097 113.2286 109.3037 109.3263 109.5568 109.3942 105.7595 118.9853 119.7541 113.954 116.7109 117.0809 116.8602 118.6528 119.1178 117.3813 114.4565 117.1735 117.2779 117.0205 119.6503 114.7856 123.4273 117.857 118.6704 127.2022 115.5299 117.2634 120.9619 117.7637 121.2719 123.0857 119.5212 117.3874 118.709 123.8994 117.3782 111.0782 109.1857 111.4371 107.2363 109.7367 108.0254 108.4081 109.6301 104.6445 113.5559 109.1536 111.0378 109.1413 112.8522 109.7864 109.7672 107.7177 107.4402 109.7087 106.5328 107.3179 111.543 111.7412 109.7756 118.1422 115.7527 126.0747 118.9154 126.5995 114.4713 120.3998 118.4854 121.0905 118.9215 118.7827 122.2914 111.5906 111.3582 108.9429 108.8423 108.136 107.8473 126.8708 117.9371 115.1886 110.8499 110.7577 106.189 109.6849 109.7769 109.5198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 27 14 14 14 12 12 12 13 13 13 9 9 13 13 9 9 12 12 17 17 19 19 16 16 16 19 19 19 16 16 16 17 17 17 20 20 20 28 28 28 29 29 29 18 18 18 28 28 28 29 29 29 6 6 30 30 6 6 30 30 31 31 32 32 6 6 15 15 6 6 14 14 6 6 35 35 2 2 12 12 12 12 23 23 12 12 22 22 7 7 14 14 7 7 7 36 36 36 37 37 37 8 8 8 17 17 17 38 38 38 7 7 7 39 39 39 40 40 40 13 13 26 26 13 13 22 22 15 15 43 43 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 14 14 27 27 27 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 26 26 26 26 24 24 24 24 12 16 47 48 49 10 11 30 10 11 30 14 15 14 15 21 35 21 35 14 24 14 24 18 36 37 18 36 37 20 39 40 20 39 40 17 25 38 17 25 38 17 25 38 19 41 42 19 41 42 19 41 42 31 32 31 32 33 34 33 34 33 34 33 34 2 16 2 16 22 23 22 23 22 26 22 26 7 24 7 24 3 21 3 21 24 43 24 43 1 23 1 23 8 25 38 8 25 38 8 25 38 44 45 46 44 45 46 44 45 46 8 41 42 8 41 42 8 41 42 3 15 3 15 4 5 4 5 1 16 1 16 -97.3193 83.2441 -59.3112 62.6826 -178.4935 -135.4533 -65.2619 80.6077 40.1358 110.3273 -103.8032 -14.7427 167.7412 169.704 -7.812 -170.3824 8.8168 5.4114 -175.3894 68.1319 -113.2389 -150.2707 28.3584 -154.8677 -36.8107 82.4385 60.7646 178.8216 -61.9292 155.9942 -81.6783 38.1404 -61.0491 61.2784 -178.9029 53.0167 177.4809 -63.3666 175.4488 -60.087 59.0655 -69.2228 55.2415 174.394 -55.0203 65.8572 -176.6108 -177.3115 -56.434 61.0979 67.1813 -171.9412 -54.4093 -140.738 2.9268 2.2336 145.8984 -1.2728 141.3733 -146.1106 -3.4645 146.7627 0.4792 1.4596 -144.8239 -4.5712 174.8455 172.9258 -7.6574 4.3223 -176.5692 -173.315 5.7934 1.1907 179.3084 -177.9964 0.1212 1.7142 -177.0044 -177.7206 3.5608 -179.3593 1.9002 1.5144 -177.2261 0.0243 178.2494 179.183 -2.5919 3.0894 -176.1389 -178.2646 2.5071 -54.2289 -176.3254 59.2034 -173.4602 64.4434 -60.0279 69.4416 -52.6549 -177.1261 -63.9851 57.8653 176.6906 57.4308 179.2812 -61.8935 -179.1216 -57.2712 61.5541 56.725 -61.0754 175.6238 -67.4386 174.761 51.4602 175.8723 58.0719 -65.2289 176.7893 -4.5839 -1.113 177.5137 -170.5504 8.8203 7.396 -173.2334 176.4466 -4.3241 -1.7317 177.4976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00204 0.00275 0.00384 0.00461 0.00545 0.00603 0.00718 0.00770 0.00845 0.01100 0.01353 0.01411 0.01579 0.01612 0.01739 0.01853 0.01855 0.01898 0.02010 0.02104 0.02272 0.02396 0.02482 0.02574 0.02721 0.02874 0.03176 0.03249 0.03414 0.03466 0.03715 0.03763 0.03964 0.04073 0.04356 0.04442 0.04484 0.04538 0.04634 0.04661 0.04690 0.05777 0.05917 0.06040 0.06115 0.06279 0.07138 0.07586 0.07595 0.07609 0.08458 0.08705 0.08712 0.08759 0.09011 0.09224 0.09935 0.10962 0.11554 0.11887 0.12353 0.12647 0.12739 0.14811 0.15664 0.15885 0.16006 0.16999 0.17625 0.17750 0.17909 0.18264 0.18357 0.18609 0.18888 0.19253 0.19482 0.19837 0.20045 0.20697 0.21245 0.21572 0.21867 0.22591 0.23285 0.23800 0.24067 0.24816 0.25694 0.26165 0.26452 0.27189 0.27458 0.27984 0.29704 0.29937 0.30641 0.31056 0.31823 0.32927 0.33369 0.33603 0.33722 0.34068 0.34163 0.34385 0.34534 0.34654 0.34828 0.35015 0.35063 0.35129 0.35304 0.35443 0.35779 0.35857 0.35962 0.36100 0.36272 0.36300 0.36703 0.37346 0.37462 0.38574 0.40258 0.41245 0.42096 0.42644 0.42854 0.44032 0.44447 0.48724 0.49805 0.51825 0.52425 0.55242 0.57006 0.62635 0.74472 0.75394 Angle between quadratic step and forces= 84.62 degrees. 1 2 0.00001506 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 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 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 2.56814 2.60120 2.72060 2.34905 2.37249 2.39121 2.75850 2.64771 2.58130 2.67225 2.76910 2.76094 2.88068 2.85654 1.93626 1.93994 2.85038 2.83665 2.04987 2.84968 2.05072 2.04976 2.05112 2.04972 2.68380 2.67588 2.58837 2.04481 2.66122 2.82373 2.64894 2.66125 2.88913 2.05863 2.08547 2.87638 2.06434 2.87911 2.07869 2.06148 2.06022 2.06087 2.74742 2.92091 2.59344 2.04714 2.06760 2.06601 2.06466 2.06635 2.07045 2.06166 1.98641 2.15116 2.05724 2.07228 2.03258 2.09489 1.96541 1.97621 1.90771 1.90810 1.91213 1.90929 1.84585 2.07669 2.09010 1.98887 2.03699 2.04345 2.03960 2.07088 2.07900 2.04869 1.99764 2.04506 2.04689 2.04239 2.08829 2.00339 2.15421 2.05699 2.07119 2.22010 2.01638 2.04663 2.11118 2.05537 2.11659 2.14825 2.08604 2.04880 2.07186 2.16245 2.04864 1.93868 1.90565 1.94494 1.87163 1.91527 1.88540 1.89208 1.91341 1.82639 1.98192 1.90509 1.93798 1.90487 1.96964 1.91613 1.91580 1.88003 1.87518 1.91478 1.85935 1.87305 1.94679 1.95025 1.91595 2.06197 2.02027 2.20042 2.07547 2.20958 1.99790 2.10137 2.06796 2.11343 2.07557 2.07315 2.13439 1.94762 1.94357 1.90141 1.89966 1.88733 1.88229 2.21431 2.05839 2.01042 1.93470 1.93309 1.85335 1.91436 1.91597 1.91148 -1.69854 1.45288 -1.03518 1.09402 -3.11530 -2.36411 -1.13903 1.40687 0.70050 1.92557 -1.81171 -0.25731 2.92764 2.96189 -0.13635 -2.97373 0.15388 0.09445 -3.06112 1.18913 -1.97639 -2.62272 0.49495 -2.70295 -0.64247 1.43882 1.06054 3.12103 -1.08087 2.72261 -1.42555 0.66568 -1.06551 1.06951 -3.12244 0.92532 3.09763 -1.10596 3.06216 -1.04872 1.03089 -1.20816 0.96415 3.04375 -0.96029 1.14943 -3.08244 -3.09467 -0.98496 1.06636 1.17253 -3.00094 -0.94962 -2.45634 0.05108 0.03898 2.54641 -0.02221 2.46743 -2.55011 -0.06047 2.56149 0.00836 0.02548 -2.52765 -0.07978 3.05163 3.01813 -0.13365 0.07544 -3.08171 -3.02492 0.10111 0.02078 3.12952 -3.10662 0.00212 0.02992 -3.08931 -3.10181 0.06215 -3.13041 0.03316 0.02643 -3.09318 0.00042 3.11104 3.12733 -0.04524 0.05392 -3.07420 -3.11130 0.04376 -0.94647 -3.07746 1.03329 -3.02745 1.12475 -1.04768 1.21198 -0.91900 -3.09143 -1.11675 1.00994 3.08383 1.00236 3.12905 -1.08025 -3.12626 -0.99957 1.07432 0.99004 -1.06597 3.06521 -1.17703 3.05016 0.89815 3.06955 1.01355 -1.13846 3.08556 -0.08000 -0.01943 3.09820 -2.97667 0.15394 0.12908 -3.02349 3.07957 -0.07547 -0.03022 3.09792 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.56814 2.60120 2.72060 2.34905 2.37249 2.39121 2.75850 2.64771 2.58130 2.67225 2.76910 2.76094 2.88068 2.85654 1.93626 1.93994 2.85038 2.83665 2.04987 2.84968 2.05072 2.04976 2.05112 2.04972 2.68380 2.67588 2.58837 2.04481 2.66122 2.82373 2.64894 2.66125 2.88913 2.05863 2.08547 2.87638 2.06434 2.87911 2.07869 2.06148 2.06022 2.06087 2.74742 2.92091 2.59344 2.04714 2.06760 2.06601 2.06466 2.06635 2.07045 2.06166 1.98641 2.15116 2.05724 2.07228 2.03258 2.09489 1.96541 1.97621 1.90771 1.90810 1.91213 1.90929 1.84585 2.07669 2.09010 1.98887 2.03699 2.04345 2.03959 2.07088 2.07900 2.04869 1.99764 2.04506 2.04689 2.04239 2.08829 2.00339 2.15421 2.05699 2.07119 2.22010 2.01638 2.04663 2.11118 2.05537 2.11659 2.14825 2.08604 2.04880 2.07186 2.16245 2.04864 1.93868 1.90565 1.94495 1.87163 1.91527 1.88540 1.89208 1.91341 1.82639 1.98192 1.90509 1.93797 1.90487 1.96964 1.91613 1.91580 1.88003 1.87518 1.91478 1.85935 1.87305 1.94679 1.95025 1.91595 2.06197 2.02027 2.20042 2.07547 2.20958 1.99790 2.10137 2.06796 2.11343 2.07557 2.07315 2.13439 1.94762 1.94357 1.90141 1.89966 1.88733 1.88229 2.21431 2.05839 2.01042 1.93470 1.93309 1.85335 1.91436 1.91597 1.91148 -1.69855 1.45288 -1.03518 1.09402 -3.11530 -2.36411 -1.13904 1.40686 0.70050 1.92557 -1.81171 -0.25730 2.92764 2.96190 -0.13634 -2.97374 0.15388 0.09445 -3.06112 1.18914 -1.97638 -2.62271 0.49496 -2.70296 -0.64248 1.43881 1.06054 3.12102 -1.08088 2.72262 -1.42554 0.66569 -1.06550 1.06951 -3.12244 0.92532 3.09763 -1.10595 3.06217 -1.04871 1.03090 -1.20816 0.96415 3.04376 -0.96029 1.14942 -3.08245 -3.09468 -0.98497 1.06635 1.17252 -3.00095 -0.94963 -2.45634 0.05108 0.03898 2.54641 -0.02221 2.46743 -2.55011 -0.06047 2.56149 0.00836 0.02548 -2.52765 -0.07978 3.05163 3.01813 -0.13365 0.07544 -3.08172 -3.02492 0.10111 0.02078 3.12952 -3.10662 0.00212 0.02992 -3.08931 -3.10181 0.06215 -3.13041 0.03317 0.02643 -3.09318 0.00042 3.11104 3.12733 -0.04524 0.05392 -3.07421 -3.11130 0.04376 -0.94647 -3.07746 1.03329 -3.02745 1.12475 -1.04768 1.21199 -0.91900 -3.09143 -1.11675 1.00994 3.08383 1.00236 3.12905 -1.08025 -3.12626 -0.99957 1.07432 0.99004 -1.06596 3.06522 -1.17702 3.05016 0.89815 3.06955 1.01355 -1.13846 3.08556 -0.08000 -0.01943 3.09820 -2.97667 0.15394 0.12908 -3.02349 3.07957 -0.07547 -0.03022 3.09792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.066667e-12 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 23 23 25 25 25 27 27 27 24 14 27 22 26 26 9 12 13 16 17 19 18 20 28 29 10 11 30 11 31 32 33 34 14 15 21 35 16 22 23 24 18 36 37 25 38 20 39 40 41 42 22 26 24 43 44 45 46 47 48 49 1.359 1.3765 1.4397 1.2431 1.2555 1.2654 1.4597 1.4011 1.366 1.4141 1.4653 1.461 1.5244 1.5116 1.0246 1.0266 1.5084 1.5011 1.0847 1.508 1.0852 1.0847 1.0854 1.0847 1.4202 1.416 1.3697 1.0821 1.4083 1.4943 1.4018 1.4083 1.5289 1.0894 1.1036 1.5221 1.0924 1.5236 1.1 1.0909 1.0902 1.0906 1.4539 1.5457 1.3724 1.0833 1.0941 1.0933 1.0926 1.0935 1.0956 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 12 16 16 17 18 18 18 20 20 28 6 6 6 10 11 9 9 11 11 31 9 9 10 10 33 6 6 14 6 6 21 2 2 12 12 12 22 7 7 14 7 7 7 18 18 36 8 8 8 17 17 25 7 7 7 20 20 39 8 8 8 19 19 41 13 13 22 3 3 15 15 15 24 1 1 16 18 18 18 44 44 45 4 4 5 2 2 2 47 47 48 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 27 12 13 13 17 19 19 20 28 29 28 29 29 10 11 30 30 30 31 32 31 32 32 33 34 33 34 34 14 15 15 21 35 35 12 16 16 22 23 23 14 24 24 18 36 37 36 37 37 17 25 38 25 38 38 20 39 40 39 40 40 19 41 42 41 42 42 22 26 26 15 21 21 24 43 43 16 23 23 44 45 46 45 46 46 5 21 21 47 48 49 48 49 49 113.8131 123.2525 117.8714 118.7329 116.4584 120.0283 112.6097 113.2286 109.3037 109.3263 109.5568 109.3942 105.7595 118.9853 119.7541 113.954 116.7109 117.0809 116.8602 118.6528 119.1178 117.3813 114.4565 117.1735 117.2779 117.0205 119.6503 114.7856 123.4273 117.857 118.6704 127.2022 115.5299 117.2634 120.9619 117.7637 121.2719 123.0857 119.5212 117.3874 118.709 123.8994 117.3782 111.0782 109.1857 111.4371 107.2363 109.7367 108.0254 108.4081 109.6301 104.6445 113.5559 109.1536 111.0378 109.1413 112.8522 109.7864 109.7672 107.7177 107.4402 109.7087 106.5328 107.3179 111.543 111.7412 109.7756 118.1422 115.7527 126.0747 118.9154 126.5995 114.4713 120.3998 118.4854 121.0905 118.9215 118.7827 122.2914 111.5906 111.3582 108.9429 108.8423 108.136 107.8473 126.8708 117.9371 115.1886 110.8499 110.7577 106.189 109.6849 109.7769 109.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 14 14 14 12 12 12 13 13 13 9 9 13 13 9 9 12 12 17 17 19 19 16 16 16 19 19 19 16 16 16 17 17 17 20 20 20 28 28 28 29 29 29 18 18 18 28 28 28 29 29 29 6 6 30 30 6 6 30 30 31 31 32 32 6 6 15 15 6 6 14 14 6 6 35 35 2 2 12 12 12 12 23 23 12 12 22 22 7 7 14 14 7 7 7 36 36 36 37 37 37 8 8 8 17 17 17 38 38 38 7 7 7 39 39 39 40 40 40 13 13 26 26 13 13 22 22 15 15 43 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 14 14 27 27 27 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 26 26 26 26 24 24 24 12 16 47 48 49 10 11 30 10 11 30 14 15 14 15 21 35 21 35 14 24 14 24 18 36 37 18 36 37 20 39 40 20 39 40 17 25 38 17 25 38 17 25 38 19 41 42 19 41 42 19 41 42 31 32 31 32 33 34 33 34 33 34 33 34 2 16 2 16 22 23 22 23 22 26 22 26 7 24 7 24 3 21 3 21 24 43 24 43 1 23 1 23 8 25 38 8 25 38 8 25 38 44 45 46 44 45 46 44 45 46 8 41 42 8 41 42 8 41 42 3 15 3 15 4 5 4 5 1 16 1 -97.3193 83.2441 -59.3112 62.6826 -178.4935 -135.4533 -65.2619 80.6077 40.1358 110.3273 -103.8032 -14.7427 167.7412 169.704 -7.812 -170.3824 8.8168 5.4114 -175.3894 68.1319 -113.2389 -150.2707 28.3584 -154.8677 -36.8107 82.4385 60.7646 178.8216 -61.9292 155.9942 -81.6783 38.1404 -61.0491 61.2784 -178.9029 53.0167 177.4809 -63.3666 175.4488 -60.087 59.0655 -69.2228 55.2415 174.394 -55.0203 65.8572 -176.6108 -177.3115 -56.434 61.0979 67.1813 -171.9412 -54.4093 -140.738 2.9268 2.2336 145.8984 -1.2728 141.3733 -146.1106 -3.4645 146.7627 0.4792 1.4596 -144.8239 -4.5712 174.8455 172.9258 -7.6574 4.3223 -176.5692 -173.315 5.7934 1.1907 179.3084 -177.9964 0.1212 1.7142 -177.0044 -177.7206 3.5608 -179.3593 1.9002 1.5144 -177.2261 0.0243 178.2494 179.183 -2.5919 3.0894 -176.1389 -178.2646 2.5071 -54.2289 -176.3254 59.2034 -173.4602 64.4434 -60.0279 69.4416 -52.6549 -177.1261 -63.9851 57.8653 176.6906 57.4308 179.2812 -61.8935 -179.1216 -57.2712 61.5541 56.725 -61.0754 175.6238 -67.4386 174.761 51.4602 175.8723 58.0719 -65.2289 176.7893 -4.5839 -1.113 177.5137 -170.5504 8.8203 7.396 -173.2334 176.4466 -4.3241 -1.7317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 49 49 49 1.00e+00 60 F 0.000000 4.766818 0.000000 4.921017 6.043898 0.000000 7.719084 7.538812 2.910526 0.000000 8.457131 6.897293 4.344095 2.254720 0.000000 5.549228 2.901742 4.127581 4.830037 4.039766 0.000000 2.854950 2.729079 6.398300 8.697575 8.696949 4.910206 0.000000 4.986449 4.840822 9.206730 11.537576 11.437232 7.513364 2.843774 0.000000 6.491886 2.726342 5.569595 5.995605 4.784398 1.459734 5.243586 7.508439 0.000000 7.689347 4.060487 6.290404 6.191824 4.728054 2.557318 6.521323 8.667323 1.508355 0.000000 6.748481 3.017629 6.336729 6.886623 5.787771 2.561052 5.321636 7.310268 1.501092 1.507983 0.000000 4.152001 2.433760 3.660647 5.209852 4.971396 1.401108 3.741610 6.492649 2.517313 3.751341 3.260632 0.000000 6.286882 4.248572 3.596252 3.591523 2.687028 1.365964 6.102350 8.793553 2.420945 2.960985 3.511959 2.380978 0.000000 3.648745 1.376494 4.798619 6.608055 6.338589 2.484437 2.428177 5.100642 3.000015 4.351143 3.438138 1.420204 3.701289 0.000000 3.638844 3.705507 2.360980 4.462872 4.841673 2.412947 4.248833 7.090367 3.773868 4.826042 4.483377 1.416016 2.725073 2.439620 0.000000 2.383535 2.384093 5.009795 7.289693 7.379297 3.763523 1.414094 4.255433 4.391991 5.686855 4.662388 2.465073 4.843742 1.408258 2.835565 0.000000 3.829808 3.015509 7.278698 9.448500 9.318982 5.380692 1.465344 2.476507 5.418829 6.480951 5.091676 4.397842 6.655749 3.092895 5.081162 2.448134 0.000000 5.057239 3.770668 8.691947 10.798012 10.508522 6.494321 2.469020 1.524390 6.304651 7.350316 5.946557 5.636578 7.825605 4.249828 6.444001 3.728954 1.528860 0.000000 2.716905 4.088573 7.048647 9.565429 9.770356 6.173030 1.461027 2.481848 6.622329 7.943845 6.777005 4.917234 7.276073 3.714980 5.150152 2.490393 2.434745 2.935145 0.000000 4.227063 4.674102 8.472340 10.882413 10.901209 7.163025 2.432204 1.511617 7.377019 8.692492 7.472109 6.039656 8.354084 4.710203 6.476865 3.729557 2.896020 2.535030 1.523560 0.000000 6.085661 5.142605 2.411221 2.404915 2.378047 2.450394 6.519008 9.326868 3.729058 4.242145 4.704719 2.873059 1.369704 4.286355 2.479186 5.145935 7.217974 8.504458 7.530801 8.757566 0.000000 4.823415 4.982002 1.243064 2.994315 3.742963 2.887969 5.740179 8.582488 4.331810 5.099330 5.161605 2.558905 2.422466 3.834726 1.494254 4.327080 6.554175 7.925363 6.586971 7.930916 1.453873 0.000000 2.350824 4.165285 2.744752 5.408375 6.125990 3.696526 3.745184 6.499415 4.938191 6.050861 5.474302 2.434366 4.126787 2.791004 1.401758 2.435505 4.711075 6.105913 4.332033 5.785595 3.755681 2.474823 0.000000 1.359002 3.655660 4.117131 6.728279 7.242674 4.193207 2.490841 5.158999 5.163159 6.381054 5.519770 2.794386 4.968353 2.406332 2.407351 1.408274 3.526141 4.875585 2.992152 4.467158 4.885717 3.748410 1.372390 0.000000 6.220696 4.781969 9.766833 11.777739 11.412206 7.393927 3.836891 2.489895 7.016782 7.830379 6.356892 6.670502 8.732731 5.365977 7.531918 4.969201 2.552304 1.522112 4.318277 3.858882 9.485118 8.977315 7.254145 6.071271 0.000000 7.486990 6.600699 3.115396 1.255467 1.265372 3.791003 8.060858 10.869674 4.853124 5.035177 5.819004 4.406436 2.470816 5.817603 3.962783 6.684538 8.755942 10.037032 9.045208 10.276342 1.545677 2.673830 5.136276 6.351019 10.992827 0.000000 5.360650 1.439677 6.688614 8.094342 7.336312 3.649334 3.212732 4.950775 3.445154 4.848135 4.073099 3.294575 4.861078 2.359587 4.458714 3.119822 3.778754 4.127022 4.260881 4.550933 5.749504 5.652371 4.875513 4.345155 5.291200 7.128068 0.000000 5.966074 5.494195 10.149704 12.425528 12.228486 8.277754 3.764672 1.024626 8.160993 9.302860 7.953446 7.330565 9.581174 5.918034 8.001674 5.175298 3.367404 2.099117 3.371268 2.090877 10.179679 9.492451 7.458875 6.129530 2.691800 11.715967 5.430290 0.000000 4.931869 5.492714 9.405627 11.850946 11.896436 8.014802 3.255455 1.026574 8.085399 9.188524 7.789048 6.925237 9.264298 5.588937 7.393785 4.600822 2.748417 2.100814 2.741726 2.090319 9.712431 8.872330 6.673601 5.312118 2.655768 11.256464 5.779127 1.635568 0.000000 6.823041 2.593740 6.205035 6.634942 5.295427 2.143186 5.279882 7.363765 1.084742 2.218712 2.216417 3.016104 3.075232 3.207583 4.333678 4.596196 5.528184 6.203157 6.600871 7.181665 4.374915 4.969375 5.422322 5.516412 6.982175 5.459586 2.863899 7.917677 8.053299 0.000000 8.638618 4.666130 7.236623 6.898905 5.179259 3.435775 7.269779 9.246997 2.220789 1.085196 2.245949 4.671898 3.754722 5.169864 5.797962 6.537636 7.188957 7.898238 8.689696 9.311592 5.066359 6.037142 7.036467 7.324749 8.314441 5.697324 5.241827 9.797529 9.832699 2.486529 0.000000 7.855414 4.791431 5.885767 5.508952 4.113567 2.755644 7.051160 9.344218 2.240689 1.084684 2.226003 3.960439 2.732426 4.811839 4.774070 6.076811 7.046250 8.056358 8.451260 9.334769 3.822099 4.778359 6.043330 6.561381 8.532272 4.418080 5.674671 10.046476 9.789982 3.114946 1.824509 0.000000 6.237670 3.257369 5.943371 6.720028 5.934576 2.737999 5.097564 7.156919 2.218003 2.222459 1.085405 3.132637 3.637264 3.347671 4.157185 4.376853 4.783408 5.819652 6.535708 7.363399 4.611698 4.863250 5.024635 5.080873 6.173807 5.780265 4.538950 7.886276 7.503595 3.101074 3.124715 2.500074 0.000000 7.173746 3.037491 7.304226 7.941988 6.770168 3.443406 5.352746 6.969769 2.218603 2.251412 1.084668 3.996999 4.493707 3.824481 5.308593 4.968080 4.927783 5.530737 6.801210 7.288488 5.720861 6.126433 6.179037 6.015011 5.788486 6.853128 3.969183 7.506090 7.496334 2.492713 2.572656 3.125625 1.828036 0.000000 7.346705 4.854250 4.491427 3.813174 2.253889 2.076237 6.975040 9.573395 2.540119 2.635024 3.623055 3.336710 1.082064 4.547476 3.806511 5.786855 7.441013 8.524614 8.198193 9.192207 2.098763 3.397285 5.208211 6.016243 9.356665 2.573190 5.372339 10.311204 10.089669 3.099878 3.200526 2.326197 3.942397 4.561271 0.000000 4.359970 2.423772 7.061193 8.981291 8.674324 4.694578 2.093603 3.407029 4.555306 5.504794 4.071821 3.915382 6.000399 2.709167 4.800077 2.568026 1.089378 2.123954 3.367622 3.863078 6.697847 6.213147 4.718220 3.753078 2.797890 8.206698 3.463176 4.182180 3.740689 4.729953 6.195807 6.091643 3.778889 3.873127 6.700493 0.000000 3.673412 3.932005 7.408674 9.708599 9.770229 5.962148 2.132412 2.791796 6.106966 7.060535 5.650243 4.911830 7.161213 3.762735 5.382826 2.925628 1.103583 2.166761 2.734434 3.339241 7.596575 6.811744 4.836796 3.645956 2.750766 9.117678 4.820557 3.728107 2.641138 6.362051 7.841534 7.506820 5.149582 5.560691 7.994046 1.774447 0.000000 5.517575 3.363432 8.783211 10.722131 10.250819 6.239386 2.705239 2.087851 5.923332 7.020643 5.702169 5.516198 7.588171 4.118610 6.469959 3.862323 2.150975 1.092401 3.289970 2.734002 8.371928 7.926281 6.297685 5.150582 2.168864 9.879363 3.413058 2.361769 2.945226 5.647700 7.459665 7.827001 5.776134 5.205359 8.209202 2.441124 3.064706 0.000000 2.430813 4.863846 7.193489 9.852448 10.247888 6.745739 2.143097 2.784249 7.272224 8.514481 7.304337 5.429163 7.794757 4.336087 5.475336 2.984242 2.747670 3.365353 1.099998 2.159819 7.934065 6.868833 4.470757 3.125263 4.515387 9.434436 5.236381 3.715912 2.621079 7.379528 9.328441 8.930929 6.912690 7.375337 8.763144 3.740644 2.587432 3.990921 0.000000 2.558352 4.364327 6.658350 9.201364 9.499255 6.155041 2.098501 3.413147 6.764464 8.165088 7.143439 4.872808 7.140941 3.833571 4.935744 2.648961 3.374872 3.911608 1.090891 2.126708 7.275770 6.282964 4.057626 2.859244 5.352742 8.739114 4.329255 4.186102 3.729603 6.696370 8.913370 8.639147 6.959001 7.267997 8.086662 4.179885 3.728968 4.077464 1.766162 0.000000 4.799836 4.381531 8.595101 10.834408 10.679026 6.959951 2.711772 2.100356 7.077799 8.436324 7.299409 5.957554 8.159053 4.624396 6.533384 3.898617 3.293352 2.779980 2.174781 1.090223 8.656922 7.961169 6.019320 4.799283 4.163660 10.149495 3.946852 2.365422 2.951534 6.731595 8.961738 9.158730 7.349374 7.062520 8.925893 4.068827 4.001592 2.528887 3.076007 2.466285 0.000000 4.642969 5.734957 9.120908 11.636860 11.776968 8.138172 3.392806 2.110866 8.422973 9.755724 8.545985 6.964078 9.283586 5.686133 7.268799 4.607914 3.867524 3.449531 2.177497 1.090566 9.598496 8.686901 6.443508 5.131003 4.598275 11.099912 5.548860 2.406978 2.363909 8.223823 10.386071 10.376177 8.408925 8.377097 10.151957 4.885565 4.122859 3.710519 2.465548 2.515802 1.783944 0.000000 2.599714 5.247909 2.379092 5.265570 6.367345 4.551722 4.629527 7.269844 5.874736 6.902593 6.421031 3.408004 4.736880 3.874129 2.141713 3.418926 5.603549 7.003765 4.994745 6.489257 4.069058 2.633064 1.083299 2.142997 8.138723 5.249352 5.914205 8.242931 7.351858 6.398844 7.905978 6.773993 5.911969 7.180064 5.806963 5.687875 5.596975 7.262199 4.974057 4.622018 6.797840 7.024737 0.000000 6.130888 5.432948 9.885981 12.015490 11.814922 7.859367 4.146810 2.784480 7.597755 8.360861 6.860041 7.047399 9.155606 5.802246 7.762192 5.237413 2.809614 2.177055 4.484421 4.178728 9.805114 9.191910 7.353688 6.155005 1.094126 11.312639 6.091892 3.103035 2.524567 7.690449 8.928334 8.962607 6.513570 6.384942 9.836030 3.173231 2.556394 3.084932 4.410730 5.569536 4.721319 4.782594 8.149102 0.000000 7.096426 5.529204 10.742480 12.734672 12.292163 8.256725 4.637264 2.731218 7.796742 8.611079 7.169598 7.574968 9.612539 6.234147 8.479353 5.856865 3.501702 2.173526 4.943673 4.165735 10.411429 9.935336 8.203854 6.990705 1.093283 11.917054 5.823903 2.503640 2.968931 7.648419 9.002558 9.378891 7.087943 6.503363 10.197064 3.787174 3.763018 2.510195 5.194027 5.935776 4.352582 4.770917 9.094592 1.779055 0.000000 6.594376 4.488841 9.650260 11.452934 10.941627 6.960597 4.161846 3.434941 6.421419 7.081999 5.607912 6.412618 8.293581 5.206151 7.392115 5.075747 2.802946 2.142487 4.943600 4.665131 9.144079 8.778077 7.301929 6.247169 1.092570 10.608892 5.134919 3.673702 3.674556 6.422936 7.510938 7.797463 5.459058 4.953317 8.828371 2.606927 3.087480 2.500363 5.206014 5.938872 4.847138 5.512644 8.237605 1.770599 1.766679 0.000000 4.883430 2.094980 6.880178 8.576429 8.041019 4.408488 2.704755 4.266101 4.429157 5.866053 5.019255 3.757750 5.581671 2.646314 4.691573 2.899616 3.521437 3.748282 3.458060 3.642335 6.293745 5.974571 4.808195 4.075640 5.094559 7.710650 1.093465 4.734368 5.122963 3.922119 6.314920 6.637382 5.347790 4.922729 6.205899 3.534532 4.555798 3.061257 4.508397 3.437362 2.970488 4.578710 5.789554 5.860304 5.569741 5.168233 0.000000 5.730285 2.095512 6.299471 7.450450 6.591664 3.286832 4.009537 5.954909 3.213917 4.649286 4.207799 3.160826 4.307696 2.670879 4.258280 3.610211 4.741014 5.200049 4.988766 5.397567 5.185295 5.243685 4.869338 4.616524 6.379052 6.456852 1.095635 6.443022 6.771620 2.510777 4.992460 5.426090 4.775024 4.281514 4.745593 4.396244 5.732767 4.499665 5.960077 4.856012 4.757443 6.334932 5.851719 7.158955 6.918289 6.192879 1.789747 0.000000 6.295963 2.034391 7.685137 8.925876 7.967848 4.318985 3.877291 5.084021 3.753770 4.976502 4.182535 4.183021 5.540993 3.257259 5.441423 4.020931 4.126863 4.146700 4.908713 4.917414 6.566303 6.601625 5.906193 5.326887 5.113112 7.889962 1.090985 5.395936 5.977026 3.014412 5.179442 5.926026 4.792356 3.808329 5.898903 3.723842 5.210650 3.257740 5.889322 5.107600 4.220676 5.921245 6.960599 6.035975 5.500871 4.856641 1.786955 1.785905 0.000000 0.3716561 0.1110848 0.0915506 1 -1302.23617560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.12D-14 1.00D-09 XBig12= 3.44D+02 8.56D+00. AX will form 30 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.12D-14 1.00D-09 XBig12= 8.43D+01 1.24D+00. 148 vectors produced by pass 2 Test12= 4.12D-14 1.00D-09 XBig12= 5.77D-01 6.11D-02. 147 vectors produced by pass 3 Test12= 4.12D-14 1.00D-09 XBig12= 1.99D-03 3.22D-03. 147 vectors produced by pass 4 Test12= 4.12D-14 1.00D-09 XBig12= 4.28D-06 1.28D-04. 99 vectors produced by pass 5 Test12= 4.12D-14 1.00D-09 XBig12= 5.52D-09 4.90D-06. 27 vectors produced by pass 6 Test12= 4.12D-14 1.00D-09 XBig12= 6.44D-12 1.50D-07. 3 vectors produced by pass 7 Test12= 4.12D-14 1.00D-09 XBig12= 6.69D-15 5.49D-09. 1 vectors produced by pass 8 Test12= 4.12D-14 1.00D-09 XBig12= 3.06D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 872 with 150 vectors. Isotropic polarizability for W= 0.000000 314.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT47217.400S 2021-10-16T18:06:03.000 -14.47431 -14.39876 -14.36588 -10.27633 -10.27008 -10.26275 -10.25898 -10.25018 -10.24807 -10.24505 -10.24149 -10.24092 -10.23935 -10.23551 -10.23444 -10.22635 -10.20342 -10.20088 -10.19585 -10.19538 -10.19262 -10.16855 -1.22398 -1.06271 -1.03032 -0.99926 -0.98481 -0.98007 -0.95652 -0.89294 -0.86951 -0.84958 -0.82650 -0.78604 -0.77638 -0.75399 -0.74244 -0.71608 -0.69286 -0.66714 -0.64769 -0.64482 -0.63614 -0.62524 -0.60438 -0.59074 -0.58028 -0.55987 -0.54752 -0.53815 -0.52648 -0.51660 -0.51138 -0.50182 -0.49613 -0.49255 -0.48947 -0.47801 -0.47133 -0.46719 -0.45704 -0.45125 -0.44348 -0.43783 -0.42466 -0.42123 -0.41901 -0.41313 -0.41102 -0.40542 -0.40192 -0.39178 -0.38391 -0.38363 -0.37781 -0.37603 -0.37341 -0.36950 -0.36342 -0.35923 -0.35457 -0.35227 -0.33475 -0.31052 -0.30302 -0.28269 -0.27523 -0.25256 -0.23588 -0.22203 -0.21064 -0.20572 -0.20104 -0.18863 -0.04316 -0.01618 0.01290 0.03042 0.06486 0.06802 0.07391 0.08431 0.08871 0.09615 0.10557 0.11108 0.11430 0.12492 0.12655 0.13119 0.13447 0.13791 0.14451 0.14759 0.15252 0.15608 0.15643 0.16342 0.16505 0.16730 0.17478 0.18203 0.18278 0.18613 0.19728 0.20053 0.20391 0.21235 0.21486 0.22267 0.22666 0.23364 0.23914 0.24768 0.26167 0.26243 0.26870 0.28475 0.29251 0.29814 0.31963 0.33191 0.34940 0.36764 0.38358 0.40292 0.41168 0.43872 0.44986 0.45520 0.46561 0.47090 0.47681 0.48510 0.48560 0.49287 0.49754 0.50898 0.51326 0.51617 0.51935 0.53763 0.53879 0.54681 0.55141 0.55805 0.55906 0.56790 0.57528 0.57904 0.58535 0.59188 0.59517 0.59662 0.61124 0.61799 0.62224 0.63101 0.63555 0.63693 0.64367 0.64910 0.65168 0.66728 0.67341 0.68286 0.68394 0.70136 0.70489 0.71009 0.71378 0.72033 0.72461 0.73602 0.75389 0.75625 0.76822 0.78304 0.78701 0.78803 0.79431 0.79704 0.79930 0.81130 0.82096 0.82802 0.83521 0.83732 0.84254 0.84313 0.85107 0.85223 0.85911 0.86418 0.87160 0.87437 0.88089 0.88976 0.89168 0.90053 0.90969 0.91777 0.91850 0.92170 0.92909 0.93522 0.93796 0.94296 0.95172 0.96053 0.96768 0.98079 0.98605 1.00282 1.00863 1.01063 1.02330 1.03247 1.05204 1.05871 1.06734 1.07362 1.10312 1.11712 1.12280 1.13698 1.14590 1.15139 1.16323 1.18083 1.19339 1.20089 1.20273 1.21179 1.22471 1.23725 1.24937 1.25896 1.26867 1.27871 1.28457 1.29699 1.30927 1.33142 1.33563 1.34682 1.35597 1.36455 1.37460 1.38398 1.39453 1.40891 1.41157 1.41572 1.42274 1.43141 1.43523 1.45896 1.47085 1.47918 1.50397 1.50651 1.51329 1.53198 1.54103 1.55731 1.57365 1.58110 1.60210 1.60609 1.61818 1.62881 1.64044 1.64770 1.66795 1.68163 1.70088 1.70491 1.71682 1.71736 1.73085 1.73464 1.73920 1.74448 1.74792 1.76608 1.76953 1.78002 1.79288 1.79794 1.81159 1.81526 1.81882 1.83074 1.84823 1.85252 1.85769 1.85909 1.86664 1.87218 1.87549 1.87885 1.89460 1.89792 1.90603 1.91310 1.91714 1.93594 1.93783 1.93944 1.94207 1.95040 1.95279 1.96782 1.97540 1.97839 1.98372 1.98841 2.00079 2.00708 2.02027 2.02612 2.03216 2.03527 2.03992 2.05552 2.06249 2.07022 2.07923 2.08039 2.08604 2.09638 2.10759 2.11392 2.11714 2.12211 2.12944 2.14084 2.14602 2.15254 2.16379 2.17051 2.17883 2.18907 2.19146 2.21186 2.21675 2.22888 2.23730 2.24142 2.25062 2.26887 2.27262 2.28824 2.29507 2.29817 2.30819 2.31256 2.31729 2.31976 2.33624 2.34945 2.36539 2.37747 2.38449 2.39506 2.40694 2.41334 2.42273 2.43223 2.44957 2.45753 2.47024 2.47495 2.48621 2.49122 2.50860 2.51708 2.52092 2.53201 2.54139 2.55030 2.55698 2.56075 2.57523 2.58972 2.59832 2.60728 2.62390 2.62948 2.64460 2.64995 2.65166 2.66736 2.67435 2.68755 2.69813 2.70608 2.71369 2.72029 2.72636 2.74259 2.74987 2.75950 2.76348 2.76937 2.77087 2.77909 2.79247 2.80638 2.80870 2.81983 2.83218 2.83479 2.84696 2.85351 2.85773 2.86119 2.87264 2.89498 2.90675 2.91079 2.92494 2.93805 2.94109 2.94689 2.95183 2.96359 2.98257 2.99065 3.02212 3.04345 3.05730 3.08599 3.10445 3.13208 3.14825 3.16276 3.20550 3.21316 3.22122 3.24996 3.25522 3.27121 3.27969 3.29151 3.31670 3.33817 3.34923 3.37192 3.38624 3.41736 3.42516 3.43695 3.44614 3.46125 3.48082 3.48617 3.49530 3.53959 3.58301 3.60328 3.65842 3.91068 4.00361 4.05456 4.11180 4.12354 4.14060 4.17188 4.22561 4.24816 4.32591 4.35212 4.39576 4.41932 4.43904 4.47693 4.48652 4.50010 4.53815 4.57451 4.61552 4.64412 4.64812 4.67825 4.72847 4.84815 4.96947 5.75322 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 F O O O O N N N 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 -0.305726 -0.556419 -0.590952 -0.649983 -0.669139 -0.577652 -0.526284 -0.483876 0.059138 -0.252059 -0.211506 0.311328 0.099423 0.290294 -0.007120 0.198149 -0.032312 0.004016 -0.046923 -0.095112 -0.091990 0.347204 -0.203437 0.325541 -0.342700 0.476709 -0.090052 0.374996 0.363292 0.137598 0.133412 0.136314 0.131464 0.127250 0.136099 0.164957 0.127391 0.181040 0.135093 0.160045 0.186467 0.182957 0.115320 0.144376 0.145492 0.157007 0.127166 0.119977 0.133724 -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 F O O O O N N N C C C C C C C C C C C C C C C C C C C -0.305726 -0.556419 -0.590952 -0.649983 -0.669139 -0.577652 -0.526284 0.254413 0.196736 0.017667 0.047208 0.311328 0.235522 0.290294 -0.007120 0.198149 0.260036 0.185056 0.248216 0.274312 -0.091990 0.347204 -0.088117 0.325541 0.104175 0.476709 0.290816 -0.00001 411.852 7.955 345.693 1.755 5.551 185.679 436.048 17.440 436.235 2.097 -2.082 215.038 -24.6003 -6.7953 -0.0020 -0.0005 0.0007 8.8980 17.1947 29.0121 42.6029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0103 28.6464 42.1148 50.1296 68.1580 71.7524 86.5896 100.5263 110.7814 126.7277 148.4271 159.6855 161.8622 166.1197 183.5239 205.9497 219.0304 233.9658 254.0812 263.4853 280.6979 293.1917 312.0646 331.6434 354.0624 360.6007 370.3721 381.5156 390.6068 414.6892 429.9136 435.5884 451.7897 464.5843 489.1033 502.0553 536.9398 550.4418 557.2424 592.9558 651.3574 660.4030 692.3734 733.7725 741.5029 745.5942 756.3954 777.9291 784.6571 809.5916 829.5844 845.3120 846.4244 875.2266 881.1480 903.9845 908.2593 914.4727 937.0707 955.3837 977.8810 985.7671 987.0381 1001.6592 1035.8710 1040.8914 1046.0439 1067.0636 1069.2229 1089.7962 1102.5126 1130.1234 1134.7255 1145.9050 1150.2707 1167.5222 1172.1654 1189.1698 1191.6053 1197.8163 1210.4416 1222.5374 1226.9462 1254.9130 1289.0975 1301.1932 1313.8956 1323.0284 1338.1854 1347.6687 1354.1702 1362.3932 1373.7287 1388.5990 1395.3321 1404.4604 1408.5286 1425.9405 1433.1772 1440.6436 1448.3470 1471.4739 1473.1578 1480.8091 1486.4393 1490.8750 1494.3404 1499.7642 1503.4509 1505.8686 1509.0021 1510.7039 1511.5044 1580.4910 1629.7249 1643.3843 1653.6137 1670.9098 1710.8770 2977.3080 3011.5797 3039.1813 3063.0444 3113.7708 3117.2199 3120.6997 3140.8416 3141.7299 3148.5587 3150.9746 3154.5015 3156.6487 3160.8839 3178.6575 3182.1699 3231.2052 3233.7126 3242.4996 3246.2383 3417.6988 3480.7498 3.9019 6.8440 7.5668 4.7794 4.8453 6.0120 3.2686 3.5629 3.2958 3.7994 3.6760 2.2819 2.7716 1.3050 5.5141 3.3838 5.7655 3.3823 1.2024 5.5533 3.8388 8.1587 3.5846 2.9278 5.2466 3.2352 7.3498 4.5410 6.4458 4.2910 3.7397 3.3164 5.9958 3.3002 3.9438 3.7970 4.2660 5.1911 3.7121 5.7746 6.0589 7.8001 5.4920 7.7139 3.6996 3.1385 7.0580 2.6712 1.5002 8.1288 3.4266 3.9925 1.5154 1.4538 2.7505 3.4434 1.3884 1.4793 2.6063 5.4984 2.3429 1.8137 2.2482 2.7816 3.2160 1.5796 2.3395 1.9950 2.1487 1.3469 3.2059 2.5678 1.1788 1.7494 1.8967 1.2836 1.9325 1.9633 1.5008 1.3670 1.4629 2.1548 2.5356 2.2303 1.3000 3.1427 5.9223 1.2623 2.0224 2.2207 1.6699 8.4114 2.6653 1.3390 2.0602 1.9023 1.7103 1.1657 1.4044 1.4537 1.3513 1.2858 1.2271 4.1626 1.1249 1.0889 1.1370 1.1126 1.0639 2.3634 1.1771 1.1064 1.3793 8.1227 7.7489 9.5353 1.0763 10.8864 12.1043 1.0733 1.0719 1.0327 1.0362 1.0613 1.1036 1.0879 1.1022 1.0928 1.1019 1.0515 1.0590 1.1051 1.0910 1.1117 1.0899 1.0909 1.1193 1.0984 1.1084 1.0562 1.0936 0.0003 0.0033 0.0079 0.0071 0.0133 0.0182 0.0144 0.0212 0.0238 0.0360 0.0477 0.0343 0.0428 0.0212 0.1094 0.0846 0.1630 0.1091 0.0457 0.2272 0.1782 0.4132 0.2057 0.1897 0.3875 0.2479 0.5940 0.3894 0.5794 0.4348 0.4072 0.3707 0.7211 0.4197 0.5559 0.5639 0.7246 0.9267 0.6791 1.1962 1.5145 2.0043 1.5512 2.4471 1.1985 1.0280 2.3792 0.9524 0.5442 3.1391 1.3894 1.6809 0.6397 0.6561 1.2582 1.6579 0.6748 0.7289 1.3484 2.9569 1.3200 1.0384 1.2905 1.6443 2.0332 1.0083 1.5083 1.3384 1.4473 0.9425 2.2960 1.9323 0.8943 1.3534 1.4786 1.0309 1.5644 1.6358 1.2555 1.1555 1.2629 1.8975 2.2490 2.0694 1.2728 3.1350 6.0237 1.3018 2.1338 2.3763 1.8042 9.1987 2.9634 1.5212 2.3632 2.2108 1.9992 1.3965 1.6996 1.7776 1.6701 1.6403 1.5690 5.3779 1.4644 1.4259 1.4959 1.4745 1.4169 3.1576 1.5792 1.4878 1.8567 11.9546 12.1260 15.1728 1.7341 17.9078 20.8750 5.6057 5.7277 5.6199 5.7281 6.0624 6.3182 6.2421 6.4063 6.3550 6.4362 6.1508 6.2089 6.4877 6.4221 6.6180 6.5026 6.7105 6.8963 6.8044 6.8822 7.2690 7.8063 0.6874 0.3781 0.7277 3.6383 2.5419 2.7470 5.3512 4.0836 5.2180 2.4550 8.7838 1.7278 6.0336 0.2850 0.2828 10.7541 13.6456 10.1977 0.4386 3.6499 4.5427 8.2411 11.5346 7.2870 6.1695 13.7453 4.8991 1.1506 3.3012 2.9593 9.6137 4.1444 1.7364 0.5198 12.1592 7.3569 6.9398 19.8734 2.9091 2.8203 35.7920 14.4921 39.2814 2.1150 32.1564 34.0066 9.3603 8.2555 29.5771 40.0115 48.6039 45.8100 1.5064 39.9589 3.4512 11.6527 21.5509 6.2155 72.2002 50.7329 19.1760 14.2985 20.4193 83.7553 13.7018 44.9915 6.4690 86.0654 87.2089 3.5257 89.8867 71.6747 4.9463 3.2689 46.4463 4.6377 7.1012 20.6126 17.7833 1.3539 5.0632 61.2548 50.8129 101.9175 5.1022 570.9267 53.0084 74.6627 68.2793 126.2135 27.8268 635.2861 32.1618 20.7915 70.6441 50.4606 99.0156 62.1387 19.9375 4.6240 66.8767 82.4964 27.6110 593.6435 6.7265 2.7454 20.8722 4.4406 18.1672 9.0172 6.6739 2.8688 39.7431 179.0440 48.7634 219.2649 101.5149 13.0214 1259.8510 99.6141 90.2471 66.8875 12.9246 6.9844 48.0969 3.9875 23.2156 9.4581 10.8647 18.3656 5.9074 31.7449 3.0529 7.1590 31.4423 10.5511 0.3517 16.0804 16.5185 61.7132 106.1232 -0.03 -0.04 0.04 0.02 -0.04 0.03 -0.03 0.01 -0.07 -0.00 0.04 -0.09 0.02 0.05 -0.04 0.02 -0.01 0.03 -0.00 -0.06 0.06 -0.02 0.10 -0.08 0.04 -0.02 0.08 0.04 -0.05 0.11 0.03 -0.09 0.10 0.01 -0.02 0.02 0.02 0.01 0.00 0.01 -0.03 0.04 -0.01 -0.01 -0.00 0.00 -0.04 0.05 0.01 0.04 -0.01 -0.05 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