Gaussian 16 GINC-DIZZY GMALLOCI orbifloxacin opt6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (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 375.2168095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8569,-1.8162,.4795;1.7146,2.7179,-.5161;-.9291,3.2408,-.6131;-3.316,2.386,-.4117;-5.6304,1.5303,.4421;-6.0692,-.6037,-.2537;-1.9734,-1.3769,.3999;2.6625,.1743,.0334;5.4867,-.2005,-.034;-1.5927,-2.7743,.7016;-2.127,-3.9047,-.1133;-.6768,-3.5298,-.2029;-1.0098,-.3537,.171;4.589,-1.3193,-.3395;4.8871,.6845,.9703;3.2481,-.8081,-.8856;3.5572,1.2587,.4614;1.2891,.4376,-.0152;-3.3193,-1.0711,.3429;.3735,-.593,.215;-1.4435,.9596,-.1126;-3.8356,.1364,.0832;5.2643,-2.2415,-1.353;5.8687,1.8091,1.2948;.8409,1.7258,-.2936;-2.8983,1.2605,-.169;-.5252,1.9913,-.3434;-5.2924,.2801,.0619;6.3106,-.6011,.3913;5.569,.3416,-.8822;-1.5932,-2.5182,1.7611;-2.3456,-4.8205,.436;-2.7422,-3.6214,-.9673;-.3781,-3.0102,-1.1133;.0186,-4.2093,.2899;4.4156,-1.8482,.5977;4.6998,.0779,1.8563;2.5581,-1.6518,-.8962;3.4579,-.264,-1.8065;3.775,1.8361,-.4371;3.0631,1.7345,1.3085;-4.0474,-1.8625,.5208;5.8277,-3.0109,-.8251;4.5055,-2.7116,-1.9785;5.9416,-1.66,-1.9785;5.9586,1.9121,2.3762;6.8444,1.5736,.8699;5.5034,2.7441,.8699; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 orbifloxacin 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 23 24 24 24 25 20 25 27 26 28 28 10 13 19 16 17 18 14 15 29 30 11 12 31 12 32 33 34 35 20 21 16 23 36 17 24 37 38 39 40 41 20 25 22 42 26 27 26 28 43 44 45 46 47 48 27 1.3416 1.3406 1.3406 1.2248 1.3497 1.2182 1.4794 1.424 1.3814 1.4672 1.4696 1.3993 1.4666 1.4668 1.01 1.01 1.4924 1.4926 1.09 1.5006 1.09 1.09 1.09 1.09 1.4045 1.4118 1.5354 1.5276 1.09 1.5354 1.5276 1.09 1.09 1.09 1.09 1.09 1.3977 1.3921 1.3387 1.09 1.4867 1.4003 1.4852 1.464 1.09 1.09 1.09 1.09 1.09 1.09 1.3926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 16 16 17 14 14 14 15 15 29 7 7 7 11 12 10 10 12 12 32 10 10 11 11 34 7 7 20 9 9 9 16 16 23 9 9 9 17 17 24 8 8 8 14 14 38 8 8 8 15 15 40 8 8 20 7 7 22 1 1 13 13 13 26 19 19 26 14 14 14 43 43 44 15 15 15 46 46 47 2 2 18 4 4 21 3 3 21 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 11 12 31 31 31 32 33 32 33 33 34 35 34 35 35 20 21 21 16 23 36 23 36 36 17 24 37 24 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 25 25 22 42 42 13 18 18 26 27 27 26 28 28 43 44 45 44 45 45 46 47 48 47 48 48 18 27 27 21 22 22 21 25 25 6 22 22 122.5028 117.9199 119.5773 115.6912 119.7358 117.9587 110.6521 106.5243 106.5239 106.5282 106.5282 120.0 120.7941 120.8262 88.6363 135.1156 135.0904 115.658 115.6581 115.7077 115.7074 120.0004 115.66 115.6598 115.7088 115.7083 120.0001 122.6146 119.5248 117.8606 110.7721 109.1557 106.7665 110.5528 109.171 110.3541 110.6583 109.0846 106.9212 110.5898 109.1904 110.3307 110.4087 105.7682 105.7682 107.3733 107.3734 120.0004 110.3601 105.8096 105.8097 107.3539 107.354 120.0001 119.9019 119.808 120.29 125.6941 118.906 115.3999 121.0904 117.9522 120.9573 119.7687 121.1307 119.1006 118.1806 118.368 123.4514 109.4713 109.4711 109.4712 109.4711 109.4712 109.4715 109.4714 109.4715 109.4713 109.471 109.471 109.4712 120.5438 119.4936 119.9626 121.8188 120.9266 117.2545 121.4855 118.7159 119.7986 125.8217 109.6334 124.5449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 7 7 31 31 7 7 31 31 32 32 33 33 7 7 21 21 7 7 20 20 9 9 9 23 23 23 36 36 36 9 9 9 16 16 16 36 36 36 9 9 9 24 24 24 37 37 37 9 9 9 17 17 17 37 37 37 8 8 25 25 8 8 20 20 7 7 42 42 13 13 27 27 13 13 26 26 19 19 28 28 19 19 26 26 2 2 18 18 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 20 20 20 20 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 28 28 28 28 27 27 27 27 11 12 31 11 12 31 20 21 20 21 22 42 22 42 14 38 39 14 38 39 15 40 41 15 40 41 20 25 20 25 16 23 36 16 23 36 16 23 36 17 24 37 17 24 37 17 24 37 32 33 32 33 34 35 34 35 34 35 34 35 1 18 1 18 26 27 26 27 8 38 39 8 38 39 8 38 39 43 44 45 43 44 45 43 44 45 8 40 41 8 40 41 8 40 41 46 47 48 46 47 48 46 47 48 1 13 1 13 2 27 2 27 26 28 26 28 4 22 4 22 3 25 3 25 4 21 4 21 5 6 5 6 3 21 3 21 -125.7843 -54.1357 90.035 54.2571 125.9057 -89.9237 -0.0384 179.9751 179.9195 -0.0669 -179.9826 0.0173 0.0575 -179.9426 50.1869 166.0431 -65.6695 -158.8905 -43.0343 85.2531 -50.3268 65.5053 -166.1592 158.2122 -85.9556 42.3799 60.0001 -119.9637 -149.7235 30.3127 59.8499 -178.1956 -58.9068 175.2503 -62.7952 56.4936 -55.5503 66.4042 -174.307 -59.9563 178.1633 58.8531 -175.3543 62.7653 -56.5449 55.4412 -66.4392 174.2506 -143.5795 4.2142 -19.5839 128.2098 -4.1647 143.6346 -128.177 19.6222 147.9606 -0.0013 0.0015 -147.9604 -0.0268 -179.9986 179.9598 -0.012 0.0131 -179.9849 -179.9739 0.0281 -53.5496 -168.3978 61.2986 -174.6823 70.4696 -59.8341 63.7417 -51.1064 178.5899 90.7618 -149.2384 -29.2382 -147.1514 -27.1516 92.8486 -26.2766 93.7232 -146.2766 53.7669 -61.0945 168.6284 174.7588 59.8974 -70.3796 -63.658 -178.5194 51.2036 -131.7778 -11.7778 108.2224 106.3005 -133.6995 -13.6994 -14.6075 105.3925 -134.6073 0.0593 -179.968 -179.977 -0.0043 0.0095 179.9688 -179.9542 0.0051 0.0087 179.9798 -179.9911 -0.02 179.9971 0.0499 -0.0049 -179.9521 -179.9913 -0.0278 0.0107 179.9742 179.991 -0.0612 0.0215 179.9692 150.0073 -30.0071 -30.0233 149.9624 -0.065 179.9705 179.9753 0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00280 0.00320 0.00486 0.00670 0.00764 0.00909 0.01130 0.01151 0.01248 0.01610 0.01666 0.01667 0.01818 0.01926 0.02016 0.02092 0.02127 0.02137 0.02216 0.02242 0.02293 0.02462 0.02480 0.02681 0.02732 0.02941 0.03109 0.03216 0.03277 0.03728 0.04047 0.04146 0.04328 0.04346 0.04668 0.04750 0.05125 0.05418 0.05437 0.05548 0.05684 0.05752 0.05778 0.06166 0.06365 0.08058 0.08645 0.08844 0.08992 0.09142 0.09352 0.09997 0.10611 0.11095 0.11743 0.13983 0.14310 0.14726 0.15195 0.15820 0.15895 0.15969 0.16026 0.16043 0.16049 0.16223 0.16345 0.17417 0.17950 0.19814 0.21248 0.23040 0.23369 0.24780 0.24873 0.24930 0.24962 0.25016 0.25037 0.25106 0.25457 0.26209 0.26885 0.27331 0.28190 0.28824 0.29190 0.29666 0.30112 0.31180 0.32160 0.32440 0.32945 0.33373 0.34098 0.34539 0.34642 0.34731 0.34772 0.34800 0.34802 0.34808 0.34811 0.34811 0.34812 0.34813 0.34814 0.34820 0.34835 0.34837 0.34883 0.34997 0.35195 0.35384 0.35840 0.36004 0.36964 0.39642 0.40559 0.41325 0.42995 0.44012 0.45768 0.45985 0.46051 0.46172 0.47666 0.49041 0.52541 0.54919 0.55885 0.56860 0.57079 0.57696 0.74218 0.92238 0.93631 -9.23964882e-12 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 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 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 2.56189 2.55371 2.53715 2.33983 2.37215 2.38794 2.75659 2.63588 2.58592 2.76795 2.75958 2.65344 2.87878 2.88007 1.93691 1.94079 2.84705 2.84052 2.05067 2.84888 2.05025 2.04989 2.05116 2.04986 2.65910 2.69425 2.88774 2.87760 2.06474 2.89155 2.87816 2.06420 2.05748 2.08308 2.07983 2.06011 2.64339 2.65425 2.57671 2.04507 2.83152 2.65643 2.75320 2.91648 2.06594 2.06473 2.06855 2.06475 2.06630 2.06821 2.61404 2.14403 2.06423 2.07477 1.97186 2.05785 2.09922 1.99452 1.90504 1.90557 1.90327 1.90769 1.84155 2.07193 2.08557 1.98628 2.04703 2.04747 2.04046 2.06561 2.07929 2.04784 1.99969 2.04694 2.04727 2.04303 2.08554 2.00415 2.13801 2.07069 2.07341 1.88874 1.91221 1.83141 1.98180 1.90374 1.93926 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1.89915 1.88787 1.90163 1.94250 1.94868 1.88140 1.88774 1.89990 2.09863 2.06232 2.12221 2.10943 2.17950 1.99414 2.12477 2.02088 2.13741 2.22415 2.04535 2.01292 -2.36283 -1.14192 1.40033 0.76026 1.98117 -1.75977 -0.23786 2.95430 2.92234 -0.16868 -3.01743 0.09992 0.10640 -3.05943 1.06615 3.13294 -1.07295 -2.64103 -0.57424 1.50305 -1.06781 1.07256 -3.12375 2.65422 -1.48859 0.59829 1.09610 -2.09260 -2.65360 0.44089 0.93413 3.10332 -1.09657 3.07021 -1.04379 1.03951 -1.20810 0.96108 3.04438 -0.94445 -3.11179 1.09298 -3.08150 1.03435 -1.04407 1.19663 -0.97071 -3.04913 -2.45928 0.04513 0.03948 2.54389 -0.01889 2.47568 -2.54070 -0.04613 2.55828 0.00728 0.01902 -2.53199 -0.06778 3.09094 3.02316 -0.10130 0.04190 -3.11681 -3.05103 0.07346 -0.95195 -3.04232 1.19953 -3.07891 1.11390 -0.92744 1.03129 -1.05909 -3.10042 1.02722 3.10082 -1.09821 3.14108 -1.06851 1.01565 -0.98842 1.08518 -3.11385 0.96562 -1.20275 3.04617 3.09316 0.92479 -1.10948 -1.01975 3.09507 1.06080 -3.08063 -1.00834 1.11866 1.08541 -3.12549 -0.99849 -1.06981 1.00248 3.12947 0.01879 -3.13927 -3.07953 0.04560 0.07458 -3.06051 -3.11264 0.03546 0.09402 -3.07771 -3.02275 0.08870 -2.98297 0.14337 0.17644 -2.98041 3.12678 0.00320 -0.03184 3.12777 2.91929 -0.20633 -0.18944 2.96812 2.75716 -0.34537 -0.41659 2.76407 -0.03669 3.08789 3.09853 -0.06008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.138928e-11 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 23 24 24 24 25 20 25 27 26 28 28 10 13 19 16 17 18 14 15 29 30 11 12 31 12 32 33 34 35 20 21 16 23 36 17 24 37 38 39 40 41 20 25 22 42 26 27 26 28 43 44 45 46 47 48 27 1.3557 1.3514 1.3426 1.2382 1.2553 1.2636 1.4587 1.3949 1.3684 1.4647 1.4603 1.4041 1.5234 1.5241 1.025 1.027 1.5066 1.5031 1.0852 1.5076 1.0849 1.0848 1.0854 1.0847 1.4071 1.4257 1.5281 1.5228 1.0926 1.5301 1.5231 1.0923 1.0888 1.1023 1.1006 1.0902 1.3988 1.4046 1.3635 1.0822 1.4984 1.4057 1.4569 1.5433 1.0932 1.0926 1.0946 1.0926 1.0934 1.0945 1.3833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 16 16 17 14 14 14 15 15 29 7 7 7 11 12 10 10 12 12 32 10 10 11 11 34 7 7 20 9 9 9 16 16 23 9 9 9 17 17 24 8 8 8 14 14 38 8 8 8 15 15 40 8 8 20 7 7 22 1 1 13 13 13 26 19 19 26 14 14 14 43 43 44 15 15 15 46 46 47 2 2 18 4 4 21 3 3 21 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 11 12 31 31 31 32 33 32 33 33 34 35 34 35 35 20 21 21 16 23 36 23 36 36 17 24 37 24 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 25 25 22 42 42 13 18 18 26 27 27 26 28 28 43 44 45 44 45 45 46 47 48 47 48 48 18 27 27 21 22 22 21 25 25 6 22 22 122.8441 118.2718 118.8758 112.9791 117.9064 120.2762 114.2775 109.1508 109.181 109.0494 109.3024 105.5128 118.7127 119.4941 113.8055 117.286 117.3117 116.9098 118.3505 119.1346 117.3324 114.5735 117.2812 117.3002 117.0568 119.4925 114.8294 122.4987 118.6419 118.7976 108.217 109.5614 104.9319 113.5487 109.0763 111.1112 108.4875 109.5501 104.7883 113.3263 109.3654 110.9461 110.6576 109.7083 111.2103 107.4728 109.99 107.6831 109.9754 112.4802 109.6303 109.7365 107.34 107.5189 119.5138 124.3761 116.0593 126.2706 115.5128 118.2027 120.2496 116.0109 123.7328 121.6874 117.0865 121.2188 118.7988 116.4049 124.7714 111.3071 109.0204 111.5922 107.819 108.8132 108.1666 108.9551 111.2973 111.6513 107.7964 108.1595 108.8561 120.2429 118.1622 121.5939 120.8613 124.8763 114.256 121.7402 115.7876 122.4647 127.4344 117.1898 115.3316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 7 7 31 31 7 7 31 31 32 32 33 33 7 7 21 21 7 7 20 20 9 9 9 23 23 23 36 36 36 9 9 9 16 16 16 36 36 36 9 9 9 24 24 24 37 37 37 9 9 9 17 17 17 37 37 37 8 8 25 25 8 8 20 20 7 7 42 42 13 13 27 27 13 13 26 26 19 19 28 28 19 19 26 26 2 2 18 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 20 20 20 20 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 28 28 28 28 27 27 27 11 12 31 11 12 31 20 21 20 21 22 42 22 42 14 38 39 14 38 39 15 40 41 15 40 41 20 25 20 25 16 23 36 16 23 36 16 23 36 17 24 37 17 24 37 17 24 37 32 33 32 33 34 35 34 35 34 35 34 35 1 18 1 18 26 27 26 27 8 38 39 8 38 39 8 38 39 43 44 45 43 44 45 43 44 45 8 40 41 8 40 41 8 40 41 46 47 48 46 47 48 46 47 48 1 13 1 13 2 27 2 27 26 28 26 28 4 22 4 22 3 25 3 25 4 21 4 21 5 6 5 6 3 21 3 -135.3803 -65.4274 80.2326 43.5594 113.5123 -100.8277 -13.6283 169.2692 167.438 -9.6645 -172.8864 5.7249 6.0964 -175.2924 61.0862 179.5045 -61.4756 -151.3204 -32.9021 86.1179 -61.1812 61.4529 -178.9779 152.0762 -85.2896 34.2796 62.802 -119.8965 -152.0405 25.261 53.5217 177.8071 -62.8289 175.9104 -59.8043 59.5598 -69.2191 55.0663 174.4303 -54.1129 -178.2924 62.623 -176.5569 59.2637 -59.8209 68.5619 -55.6175 -174.7021 -140.9062 2.5861 2.262 145.7544 -1.0824 141.8459 -145.5713 -2.643 146.5787 0.4169 1.0897 -145.0721 -3.8836 177.0979 173.2146 -5.8039 2.4004 -178.5799 -174.8111 4.2087 -54.5425 -174.3121 68.7279 -176.4088 63.8215 -53.1384 59.0884 -60.6813 -177.6412 58.8555 177.664 -62.9225 179.9709 -61.2206 58.1929 -56.6322 62.1764 -178.4101 55.3259 -68.9125 174.5327 177.2249 52.9865 -63.5683 -58.4272 177.3344 60.7796 -176.5071 -57.7738 64.094 62.1892 -179.0775 -57.2096 -61.2958 57.4375 179.3054 1.0768 -179.8667 -176.4441 2.6124 4.2729 -175.3544 -178.3411 2.0316 5.387 -176.3398 -173.1908 5.0824 -170.9111 8.2144 10.1094 -170.7651 179.1515 0.1835 -1.8239 179.2082 167.2629 -11.8221 -10.8541 170.0609 157.9743 -19.7875 -23.868 158.3703 -2.102 176.9232 177.5327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.2168095999997 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9469,-1.662,.5931;1.594,2.8084,-.7893;-.9755,3.2398,-.76;-3.432,2.3121,-.598;-5.7641,1.3509,.8923;-5.9081,-.8892,.643;-1.8675,-1.3703,.3422;2.7102,.2761,.0058;5.4791,-.2941,.1935;-1.4463,-2.7647,.4209;-2.2661,-3.8097,-.2903;-.897,-3.4421,-.8034;-.9779,-.3239,.0989;4.5044,-1.3968,-.2;4.8641,.8126,1.0419;3.2919,-.7473,-.8658;3.6385,1.3619,.3086;1.3344,.5323,-.1088;-3.1974,-1.0854,.4935;.4176,-.4822,.1862;-1.5058,.9686,-.19;-3.7869,.1313,.3167;5.2137,-2.4121,-1.0858;5.9164,1.8735,1.3363;.7859,1.7779,-.4557;-2.9801,1.2358,-.1851;-.5808,1.9921,-.4602;-5.2951,.2157,.6333;6.2667,-.7075,.7027;5.8859,.1156,-.6559;-1.0135,-3.0381,1.3777;-2.4022,-4.7577,.2194;-3.1206,-3.4846,-.8741;-.8526,-2.8582,-1.7173;-.0712,-4.1311,-.6624;4.1936,-1.8483,.7452;4.5439,.3148,1.9599;2.5602,-1.5324,-1.0493;3.5799,-.3233,-1.8416;3.958,1.9061,-.5931;3.1577,2.0805,.9725;-3.8267,-1.925,.7585;6.0738,-2.8528,-.5748;4.519,-3.2198,-1.3284;5.5533,-1.9609,-2.0235;5.4834,2.6295,1.9957;6.783,1.4428,1.8454;6.2545,2.3715,.4223; Gaussian 16 GINC-DIZZY GMALLOCI orbifloxacin 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 0 375.2168095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9469,-1.662,.5931;1.594,2.8084,-.7893;-.9755,3.2398,-.76;-3.432,2.3121,-.598;-5.7641,1.3509,.8923;-5.9081,-.8892,.643;-1.8675,-1.3703,.3422;2.7102,.2761,.0058;5.4791,-.2941,.1935;-1.4463,-2.7647,.4209;-2.2661,-3.8097,-.2903;-.897,-3.4421,-.8034;-.9779,-.3239,.0989;4.5044,-1.3968,-.2;4.8641,.8126,1.0419;3.2919,-.7473,-.8658;3.6385,1.3619,.3086;1.3344,.5323,-.1088;-3.1974,-1.0854,.4935;.4176,-.4822,.1862;-1.5058,.9687,-.19;-3.7869,.1313,.3167;5.2137,-2.4121,-1.0858;5.9164,1.8735,1.3363;.7859,1.7779,-.4557;-2.9801,1.2358,-.1851;-.5808,1.9921,-.4602;-5.2951,.2157,.6333;6.2667,-.7075,.7027;5.8859,.1156,-.6559;-1.0135,-3.0381,1.3777;-2.4022,-4.7577,.2194;-3.1206,-3.4846,-.8741;-.8526,-2.8582,-1.7173;-.0712,-4.1311,-.6624;4.1936,-1.8483,.7452;4.5439,.3148,1.9599;2.5602,-1.5324,-1.0493;3.5799,-.3233,-1.8416;3.958,1.9061,-.5931;3.1577,2.0805,.9725;-3.8267,-1.925,.7585;6.0738,-2.8528,-.5748;4.519,-3.2198,-1.3284;5.5533,-1.9609,-2.0235;5.4834,2.6295,1.9957;6.783,1.4428,1.8454;6.2545,2.3715,.4223; orbifloxacin 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 23 24 24 24 25 20 25 27 26 28 28 10 13 19 16 17 18 14 15 29 30 11 12 31 12 32 33 34 35 20 21 16 23 36 17 24 37 38 39 40 41 20 25 22 42 26 27 26 28 43 44 45 46 47 48 27 1.3557 1.3514 1.3426 1.2382 1.2553 1.2636 1.4587 1.3949 1.3684 1.4647 1.4603 1.4041 1.5234 1.5241 1.025 1.027 1.5066 1.5031 1.0852 1.5076 1.0849 1.0848 1.0854 1.0847 1.4071 1.4257 1.5281 1.5228 1.0926 1.5301 1.5231 1.0923 1.0888 1.1023 1.1006 1.0902 1.3988 1.4046 1.3635 1.0822 1.4984 1.4057 1.4569 1.5433 1.0932 1.0926 1.0946 1.0926 1.0934 1.0945 1.3833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 13 16 16 17 14 14 14 15 15 29 7 7 7 11 12 10 10 12 12 32 10 10 11 11 34 7 7 20 9 9 9 16 16 23 9 9 9 17 17 24 8 8 8 14 14 38 8 8 8 15 15 40 8 8 20 7 7 22 1 1 13 13 13 26 19 19 26 14 14 14 43 43 44 15 15 15 46 46 47 2 2 18 4 4 21 3 3 21 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 19 19 17 18 18 15 29 30 29 30 30 11 12 31 31 31 32 33 32 33 33 34 35 34 35 35 20 21 21 16 23 36 23 36 36 17 24 37 24 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 25 25 22 42 42 13 18 18 26 27 27 26 28 28 43 44 45 44 45 45 46 47 48 47 48 48 18 27 27 21 22 22 21 25 25 6 22 22 122.8441 118.2718 118.8758 112.9791 117.9064 120.2762 114.2775 109.1508 109.181 109.0494 109.3024 105.5128 118.7127 119.4941 113.8055 117.286 117.3117 116.9098 118.3505 119.1346 117.3324 114.5735 117.2812 117.3002 117.0568 119.4925 114.8294 122.4987 118.6419 118.7976 108.217 109.5614 104.9319 113.5487 109.0763 111.1112 108.4875 109.5501 104.7883 113.3263 109.3654 110.9461 110.6576 109.7083 111.2103 107.4728 109.99 107.6831 109.9754 112.4802 109.6303 109.7365 107.34 107.5189 119.5138 124.3761 116.0593 126.2706 115.5128 118.2027 120.2496 116.0109 123.7328 121.6874 117.0865 121.2188 118.7988 116.4049 124.7714 111.3071 109.0204 111.5922 107.819 108.8132 108.1666 108.9551 111.2973 111.6513 107.7964 108.1595 108.8561 120.2429 118.1622 121.5939 120.8613 124.8763 114.256 121.7402 115.7876 122.4647 127.4344 117.1898 115.3316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 19 19 19 10 10 19 19 10 10 13 13 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 7 7 31 31 7 7 31 31 32 32 33 33 7 7 21 21 7 7 20 20 9 9 9 23 23 23 36 36 36 9 9 9 16 16 16 36 36 36 9 9 9 24 24 24 37 37 37 9 9 9 17 17 17 37 37 37 8 8 25 25 8 8 20 20 7 7 42 42 13 13 27 27 13 13 26 26 19 19 28 28 19 19 26 26 2 2 18 18 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 10 10 10 10 10 10 13 13 13 13 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 20 20 20 20 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 28 28 28 28 27 27 27 27 11 12 31 11 12 31 20 21 20 21 22 42 22 42 14 38 39 14 38 39 15 40 41 15 40 41 20 25 20 25 16 23 36 16 23 36 16 23 36 17 24 37 17 24 37 17 24 37 32 33 32 33 34 35 34 35 34 35 34 35 1 18 1 18 26 27 26 27 8 38 39 8 38 39 8 38 39 43 44 45 43 44 45 43 44 45 8 40 41 8 40 41 8 40 41 46 47 48 46 47 48 46 47 48 1 13 1 13 2 27 2 27 26 28 26 28 4 22 4 22 3 25 3 25 4 21 4 21 5 6 5 6 3 21 3 21 -135.3803 -65.4274 80.2326 43.5594 113.5123 -100.8277 -13.6283 169.2692 167.438 -9.6645 -172.8864 5.7249 6.0964 -175.2924 61.0862 179.5045 -61.4756 -151.3204 -32.9021 86.1179 -61.1812 61.4529 -178.9779 152.0762 -85.2896 34.2796 62.802 -119.8965 -152.0405 25.261 53.5217 177.8071 -62.8289 175.9104 -59.8043 59.5598 -69.2191 55.0663 174.4303 -54.1129 -178.2924 62.623 -176.5569 59.2637 -59.8209 68.5619 -55.6175 -174.7021 -140.9062 2.5861 2.262 145.7544 -1.0824 141.8459 -145.5713 -2.643 146.5787 0.4169 1.0897 -145.0721 -3.8836 177.0979 173.2146 -5.8039 2.4004 -178.5799 -174.8111 4.2087 -54.5425 -174.3121 68.7279 -176.4088 63.8215 -53.1384 59.0884 -60.6813 -177.6412 58.8555 177.664 -62.9225 179.9709 -61.2206 58.1929 -56.6322 62.1764 -178.4101 55.3259 -68.9125 174.5327 177.2249 52.9865 -63.5683 -58.4272 177.3344 60.7796 -176.5071 -57.7738 64.094 62.1892 -179.0775 -57.2096 -61.2958 57.4375 179.3054 1.0768 -179.8667 -176.4441 2.6124 4.2729 -175.3544 -178.3411 2.0316 5.387 -176.3398 -173.1908 5.0824 -170.9111 8.2144 10.1094 -170.7651 179.1515 0.1835 -1.8239 179.2082 167.2629 -11.8221 -10.8541 170.0609 157.9743 -19.7875 -23.868 158.3703 -2.102 176.9232 177.5327 -3.4421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00248 0.00274 0.00316 0.00359 0.00436 0.00444 0.00591 0.00631 0.00740 0.00778 0.01000 0.01290 0.01323 0.01476 0.01593 0.01629 0.01715 0.01855 0.01922 0.02002 0.02055 0.02262 0.02503 0.02533 0.02645 0.02681 0.02853 0.03251 0.03321 0.03490 0.03727 0.03755 0.04025 0.04106 0.04268 0.04387 0.04465 0.04499 0.04529 0.04558 0.04586 0.04657 0.04737 0.04785 0.05729 0.05921 0.06125 0.06204 0.06833 0.07536 0.07580 0.07723 0.08537 0.08750 0.09021 0.09507 0.11590 0.11724 0.12001 0.12563 0.12768 0.12857 0.14746 0.15130 0.15755 0.15871 0.16045 0.16102 0.16607 0.17654 0.17732 0.17977 0.18347 0.18376 0.19164 0.19766 0.19833 0.20174 0.20393 0.20659 0.20710 0.21564 0.22518 0.23428 0.23643 0.23972 0.24322 0.24749 0.26083 0.26556 0.26793 0.27367 0.27740 0.28698 0.29840 0.30573 0.30634 0.31266 0.32099 0.32856 0.33534 0.33935 0.34040 0.34132 0.34353 0.34370 0.34385 0.34632 0.34903 0.34973 0.34985 0.35168 0.35437 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4.201194 2.178888 4.490404 2.806368 5.279479 10.064491 6.501505 7.909829 10.288834 5.122558 1.094450 5.570423 9.324054 6.902461 11.750968 3.091779 2.527380 9.110522 11.216298 11.129609 9.079631 9.136425 4.707239 3.085593 5.572672 4.420523 2.553784 3.158796 10.963780 5.321658 6.110616 5.024280 1.771165 1.779598 0.000000 0.3215694 0.1016342 0.0815075 1 -1425.48394912 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 3.49D+02 9.34D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 8.05D+01 1.11D+00. 144 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 4.97D-01 4.93D-02. 144 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 2.95D-03 4.25D-03. 144 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 1.01D-05 4.25D-04. 100 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 1.39D-08 1.60D-05. 30 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 1.34D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 1.47D-14 8.57D-09. 1 vectors produced by pass 8 Test12= 4.30D-14 1.00D-09 XBig12= 2.92D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.62D-14 Solved reduced A of dimension 854 with 147 vectors. Isotropic polarizability for W= 0.000000 311.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT21884.600S 2018-04-16T18:56:20.000 -19.04996 -14.47306 -14.40357 -14.37490 -10.29045 -10.28933 -10.28708 -10.27198 -10.27182 -10.26278 -10.26037 -10.25929 -10.24458 -10.24389 -10.24321 -10.23828 -10.22988 -10.21597 -10.20452 -10.20433 -10.19826 -10.19625 -10.17143 -1.24325 -1.23744 -1.22582 -1.03171 -1.00573 -0.99271 -0.98235 -0.96725 -0.89555 -0.88131 -0.85794 -0.83925 -0.79827 -0.78499 -0.76689 -0.75343 -0.72956 -0.70458 -0.66603 -0.65547 -0.64440 -0.64149 -0.63585 -0.60931 -0.60587 -0.58998 -0.57651 -0.56638 -0.55043 -0.53801 -0.53007 -0.52598 -0.52200 -0.50673 -0.50601 -0.50056 -0.49502 -0.48857 -0.47838 -0.47250 -0.46470 -0.46188 -0.45436 -0.44576 -0.44002 -0.43563 -0.42555 -0.42237 -0.41544 -0.41018 -0.40693 -0.40364 -0.39962 -0.39262 -0.38869 -0.38461 -0.38265 -0.37815 -0.37560 -0.37324 -0.37111 -0.36899 -0.36008 -0.35520 -0.34133 -0.30887 -0.30503 -0.28822 -0.25610 -0.23611 -0.22849 -0.21196 -0.20918 -0.20195 -0.19152 -0.04496 -0.02317 0.01250 0.02967 0.04765 0.06227 0.06900 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0.94618 0.94865 0.96123 0.96764 0.97996 0.99958 1.00491 1.01912 1.02771 1.03775 1.04264 1.05023 1.06450 1.08510 1.09656 1.12429 1.13458 1.14418 1.15116 1.15852 1.17116 1.18110 1.18270 1.19180 1.20015 1.20433 1.21749 1.22214 1.23577 1.25276 1.26101 1.27562 1.28689 1.29185 1.30653 1.31524 1.32179 1.33768 1.34463 1.35720 1.37347 1.37837 1.38766 1.40030 1.40523 1.41784 1.42036 1.43025 1.43540 1.45114 1.45881 1.47070 1.48595 1.49491 1.50350 1.51788 1.52041 1.53066 1.54760 1.55401 1.56084 1.57397 1.59515 1.60074 1.61856 1.61982 1.64667 1.66097 1.67730 1.68415 1.69361 1.70149 1.71634 1.71793 1.72189 1.73248 1.73332 1.73612 1.75985 1.76714 1.77645 1.77740 1.78040 1.78828 1.79075 1.79682 1.80313 1.81111 1.82193 1.82517 1.82924 1.83366 1.84322 1.85039 1.85161 1.85592 1.86179 1.86823 1.88075 1.89360 1.89783 1.90391 1.91155 1.93021 1.93308 1.93719 1.93901 1.94901 1.95486 1.95954 1.97174 1.97905 1.98864 2.00228 2.00966 2.01631 2.02400 2.02447 2.03225 2.03634 2.04806 2.05448 2.06204 2.06944 2.07423 2.07871 2.08154 2.09344 2.10302 2.11041 2.11568 2.12502 2.13706 2.14062 2.14526 2.15049 2.16422 2.16831 2.18013 2.19022 2.19368 2.20160 2.22170 2.22968 2.23680 2.24269 2.24602 2.25303 2.26876 2.27444 2.27873 2.29475 2.29865 2.30203 2.31332 2.31668 2.32552 2.34068 2.34384 2.35781 2.36526 2.37614 2.40035 2.40504 2.41397 2.42523 2.43620 2.44571 2.45427 2.45949 2.47248 2.47504 2.49276 2.49857 2.51871 2.52766 2.52948 2.53470 2.54891 2.56137 2.56682 2.58156 2.59012 2.59723 2.60946 2.61738 2.63003 2.64861 2.65865 2.67318 2.69107 2.69376 2.69870 2.70314 2.71244 2.71347 2.72290 2.73078 2.74409 2.76089 2.76779 2.77281 2.78089 2.78720 2.79612 2.80713 2.81738 2.82346 2.83344 2.83824 2.84394 2.85907 2.86963 2.87308 2.89235 2.89917 2.91905 2.92987 2.93236 2.94409 2.95594 2.96125 2.96350 2.97606 2.99555 3.01033 3.01992 3.04470 3.09520 3.10307 3.11593 3.13438 3.15591 3.17015 3.19811 3.21205 3.23060 3.24727 3.27016 3.27241 3.28645 3.29301 3.33748 3.35114 3.37269 3.38529 3.41756 3.43076 3.46419 3.46836 3.47711 3.48131 3.49300 3.49923 3.53918 3.58013 3.62443 3.89959 3.98282 4.05972 4.08172 4.11767 4.12467 4.14170 4.21904 4.23145 4.30900 4.33154 4.37874 4.39165 4.41187 4.45650 4.47816 4.52181 4.54834 4.56220 4.61349 4.62471 4.68104 4.69212 4.74139 4.86077 5.10855 5.96252 6.62849 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 F F F 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 -0.291756 -0.291376 -0.276395 -0.572933 -0.648626 -0.664834 -0.569414 -0.538828 -0.490235 0.041902 -0.247598 -0.222233 0.290007 0.014388 0.006963 -0.045487 -0.029693 0.183068 0.104021 0.320259 -0.066189 -0.086577 -0.343824 -0.343600 0.272198 0.360585 0.249052 0.471143 0.371110 0.358437 0.143483 0.136820 0.139836 0.136174 0.132355 0.180468 0.180465 0.164523 0.136144 0.135007 0.163305 0.138457 0.147172 0.157666 0.144964 0.157699 0.146590 0.145336 -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 F F F 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 -0.291756 -0.291376 -0.276395 -0.572933 -0.648626 -0.664834 -0.569414 -0.538828 0.239313 0.185385 0.029057 0.046296 0.290007 0.194856 0.187428 0.255180 0.268619 0.183068 0.242478 0.320259 -0.066189 -0.086577 0.105978 0.106025 0.272198 0.360585 0.249052 0.471143 0.00000 412.779 -6.933 336.601 -12.662 -17.056 183.697 435.175 -19.445 425.965 -9.474 -38.431 222.164 -11.0094 -0.0012 -0.0011 -0.0010 1.4487 6.7296 24.1490 27.7624 44.0736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1191 25.7242 43.8795 46.2787 57.0467 65.7349 88.1660 94.4462 126.8448 144.7989 148.9124 157.8979 169.5212 188.5732 197.2516 205.4318 235.3736 240.1419 245.4660 262.3427 267.0813 281.9084 293.5411 316.7960 331.9006 347.7653 358.4617 370.5661 381.5005 391.3139 408.9013 416.5770 433.6330 442.2571 452.0917 467.9243 472.9305 482.3176 492.1981 524.2270 550.8927 592.9395 631.6886 652.8315 659.4856 684.4775 720.7851 761.2437 769.7376 790.3747 813.4154 831.9135 840.6769 843.5840 845.6135 860.6340 874.1600 903.0936 920.2885 937.3453 945.8829 966.3250 967.7320 970.9349 989.7956 1005.0131 1041.0701 1066.2072 1070.5901 1090.6984 1091.8636 1100.5243 1124.7712 1135.5702 1136.5694 1161.5260 1178.6955 1195.5478 1198.8473 1200.4072 1207.1462 1225.1152 1228.5181 1272.0568 1302.2379 1316.6210 1322.9714 1330.5440 1337.9360 1342.9809 1365.4662 1369.9310 1373.4632 1392.9804 1407.1842 1420.1885 1421.1395 1424.0201 1429.4397 1435.3837 1446.6618 1455.6544 1472.7358 1489.0785 1495.8230 1499.9130 1502.4604 1506.0854 1507.5489 1509.6233 1516.7178 1522.4108 1589.4823 1640.9379 1653.7873 1661.2843 1681.5062 1716.0498 2985.9997 3008.4582 3060.4933 3062.0021 3109.9532 3118.9584 3138.1325 3140.0948 3145.5600 3147.9475 3150.5320 3151.4776 3155.7167 3166.2267 3178.9668 3235.1808 3244.0501 3247.3892 3417.6076 3481.3940 5.1031 4.2269 7.7870 6.2905 5.2542 13.3355 4.1116 4.7700 6.1256 6.2799 3.5685 2.4834 3.5291 4.2023 3.3834 7.2708 1.2854 5.7107 3.3961 1.8706 1.3378 10.0550 7.4616 14.6794 3.9178 5.7215 4.9121 8.9080 6.8798 4.7410 7.8561 2.8185 2.6658 4.3389 4.2243 8.5516 3.1454 4.3221 3.1330 3.9364 5.7106 11.7097 9.3630 8.3063 6.4823 9.7553 6.3198 2.7659 3.8936 2.1678 7.1605 2.4285 3.0951 2.5708 1.7139 3.3338 1.6217 4.0271 1.4569 3.4668 2.7231 1.5348 1.7290 1.8113 3.6678 3.1737 1.9364 2.2419 1.7272 2.0069 1.3510 2.8277 2.6919 1.9329 1.2212 2.2803 2.5596 1.7016 1.3618 1.8087 3.1594 2.6171 2.2689 2.7020 3.2710 1.8150 1.7555 1.2524 3.3712 1.9752 6.6743 1.4899 1.5408 1.7317 3.1419 1.3974 3.3721 1.2236 1.4238 1.5182 1.2856 1.2754 1.0905 1.0935 2.1938 1.4318 1.2109 1.0556 1.0760 1.4158 1.0890 7.4373 10.2494 7.7457 1.0893 9.8802 12.1486 12.2347 1.0742 1.0714 1.0368 1.0361 1.0884 1.0890 1.1025 1.1024 1.0996 1.1026 1.0961 1.0522 1.0582 1.0908 1.0902 1.1199 1.0984 1.1087 1.0556 1.0929 0.0017 0.0016 0.0088 0.0079 0.0101 0.0340 0.0188 0.0251 0.0581 0.0776 0.0466 0.0365 0.0598 0.0880 0.0776 0.1808 0.0420 0.1940 0.1206 0.0759 0.0562 0.4708 0.3788 0.8680 0.2543 0.4077 0.3719 0.7207 0.5900 0.4277 0.7739 0.2882 0.2953 0.5000 0.5087 1.1032 0.4145 0.5924 0.4472 0.6374 1.0211 2.4256 2.2013 2.0857 1.6611 2.6928 1.9345 0.9443 1.3592 0.7979 2.7914 0.9903 1.2888 1.0779 0.7221 1.4549 0.7301 1.9351 0.7270 1.7946 1.4354 0.8444 0.9540 1.0061 2.1171 1.8887 1.2366 1.5016 1.1664 1.4066 0.9489 2.0178 2.0065 1.4686 0.9294 1.8126 2.0952 1.4330 1.1531 1.5356 2.7125 2.3143 2.0176 2.5760 3.2683 1.8538 1.8103 1.3063 3.5555 2.0989 7.3319 1.6475 1.7125 1.9797 3.6656 1.6606 4.0125 1.4619 1.7140 1.8430 1.5852 1.5922 1.3936 1.4286 2.8920 1.8979 1.6105 1.4108 1.4409 1.9011 1.4761 10.1561 15.2567 12.2883 1.7554 16.0658 20.2383 21.2276 5.6432 5.7134 5.7220 5.7236 6.2020 6.2415 6.3971 6.4044 6.4105 6.4375 6.4099 6.1569 6.2087 6.4427 6.4911 6.9057 6.8105 6.8888 7.2646 7.8044 1.0465 0.8498 2.1077 2.0682 0.4980 0.8377 5.7098 2.1246 2.4834 4.9725 4.2118 3.2233 3.0157 14.4410 4.2938 2.4987 0.1223 4.0735 4.4559 3.7661 2.1088 2.8275 3.2708 1.8524 8.9209 7.4551 16.1092 3.1330 4.4219 0.9627 5.4159 1.3272 1.7236 2.9045 15.6350 2.4928 3.7607 5.3024 3.5165 8.5245 13.3819 0.9387 1.1098 2.6047 12.5827 100.0986 44.9095 6.3907 2.2803 34.0146 34.7037 5.3401 32.2516 14.4424 5.8667 32.1127 37.1585 52.8257 8.5138 87.7271 43.6901 12.8474 4.0125 18.2763 0.9015 37.3129 43.1844 82.4664 63.7282 9.4518 2.7341 127.4105 27.6564 54.5424 3.0735 54.5749 34.0591 40.7566 1.9896 33.7105 67.2459 17.1392 64.7442 67.6540 252.5279 248.3624 155.0465 14.2581 25.0776 54.1115 689.4075 19.7712 37.0444 135.7458 7.1779 42.6787 168.0135 70.0251 37.4024 26.3935 25.2632 28.6468 4.4855 8.1548 460.5961 166.0470 30.1994 19.7629 32.3643 9.9029 8.5252 91.7920 60.3656 87.7755 138.5282 349.7663 43.3093 1334.9946 87.7353 87.9764 10.4968 12.2301 1.5728 5.2201 16.2853 23.1296 3.4778 10.3281 15.6282 15.1967 5.2961 3.1266 26.4557 0.7012 10.8199 13.5234 47.6418 87.3542 0.01 0.00 -0.06 -0.01 -0.01 -0.10 -0.01 -0.00 -0.05 -0.01 0.01 0.06 0.04 0.00 0.14 0.04 -0.00 0.18 0.01 -0.01 -0.05 0.00 0.02 -0.07 -0.03 -0.02 0.14 0.01 -0.01 -0.12 -0.00 0.03 -0.17 -0.01 0.05 -0.16 0.01 -0.00 -0.05 -0.02 -0.03 0.13 -0.06 0.04 0.03 0.03 -0.03 0.02 -0.01 0.02 -0.07 0.00 0.00 -0.08 0.02 -0.01 0.01 0.01 -0.00 -0.07 -0.00 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