Gaussian 16 GINC-DIZZY GMALLOCI cefazolin opt6-31G** ES64L-G16RevA.03 30-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (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 440.3959999999998 -1 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;14;15;4;5;6;7;1;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0S0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2983,-.8199,2.462;-3.644,1.0226,.4262;-6.2722,2.5205,.0825;1.768,-1.3572,-1.9157;-1.8983,-2.1604,-2.2259;-1.3498,.0582,-2.3106;4.5964,-.7927,-.6621;.2743,-1.5216,-.0985;3.0052,-.684,1.0243;6.0043,1.3817,.3412;7.1994,.8867,.648;-6.1036,-.0334,.2079;7.3584,2.4097,-.9723;8.034,1.5229,-.1648;-7.4503,.2454,.0522;.781,-1.9952,1.1767;2.1916,-1.8131,.5747;1.4483,-1.549,-.7659;-1.0269,-1.205,-.323;-1.8978,-1.0266,.6987;-1.4866,-1.0619,2.169;-3.3733,-.7543,.5297;-1.4319,-1.0009,-1.7218;4.1557,-.2652,.3557;4.8055,.9207,1.0347;-5.4023,1.0651,.2366;6.0935,2.3017,-.6365;-7.6751,1.5395,-.0261;-9.0015,2.1656,-.1967;2.7563,-.1592,1.8505;.5479,-3.0084,1.5042;2.9902,-2.5347,.7469;-1.7593,-2.0766,2.4591;-2.032,-.2124,2.5801;-3.8139,-1.1401,1.449;-3.6136,-1.2188,-.4266;5.1501,.5745,2.0091;4.0975,1.7468,.9689;5.2754,2.8667,-1.0832;-9.4352,2.3703,.7821;-8.8943,3.0991,-.7491;-9.6541,1.4895,-.7491; 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 cefazolin 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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 29 29 29 16 21 22 26 26 28 18 23 23 24 16 18 19 17 24 30 11 25 27 14 15 26 14 27 28 17 31 18 32 20 23 21 22 33 34 35 36 25 37 38 39 29 40 41 42 1.8073 1.8249 1.8004 1.769 1.7025 1.7153 1.2087 1.3476 1.2145 1.2282 1.4516 1.3507 1.3579 1.4625 1.395 1.01 1.3294 1.4597 1.3455 1.3274 1.384 1.3036 1.3766 1.3132 1.3158 1.5445 1.09 1.5555 1.09 1.3543 1.4705 1.5271 1.5099 1.09 1.09 1.09 1.09 1.5132 1.09 1.09 1.09 1.4766 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 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 16 22 26 16 16 18 17 17 24 11 11 25 10 15 14 11 12 1 1 1 8 8 17 9 9 9 16 16 18 4 4 8 8 8 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 5 5 6 7 7 9 10 10 10 24 24 37 2 2 3 10 10 13 3 3 15 28 28 28 40 40 41 1 2 3 8 8 8 9 9 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116.3262 107.8135 127.0478 125.1386 114.7699 119.9658 125.2642 109.4715 109.4711 109.471 109.4711 109.4714 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 16 16 16 26 26 26 22 22 28 28 26 26 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 30 30 30 17 17 30 30 25 27 11 11 11 27 27 27 11 11 25 25 10 26 15 15 27 14 14 12 12 1 1 1 8 8 8 31 31 31 9 9 16 16 32 32 8 8 23 23 8 8 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 7 9 9 9 3 3 3 15 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 16 16 16 21 21 21 22 22 22 26 26 26 26 28 28 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 11 11 25 25 25 25 25 25 27 27 27 27 14 15 26 26 14 27 27 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 8 17 31 20 33 34 20 35 36 3 12 2 12 15 29 1 17 31 1 17 31 4 17 4 17 20 23 20 23 16 18 32 16 18 32 7 25 7 25 14 14 24 37 38 24 37 38 13 39 13 39 13 28 2 3 11 10 39 3 29 9 18 32 9 18 32 9 18 32 4 8 4 8 4 8 21 22 21 22 5 6 5 6 1 33 34 1 33 34 2 35 36 2 35 36 10 37 38 10 37 38 40 41 42 40 41 42 60.9977 156.3963 -71.122 -46.6885 66.9796 -160.3566 179.9985 -66.9051 66.9017 -179.9964 0.0052 -179.9996 -0.0011 -0.0055 -179.884 126.3326 9.655 -107.1305 -53.5999 -170.2775 72.9369 174.5883 -9.5677 -5.4974 170.3466 14.7686 -168.105 -165.1291 11.9973 -166.035 -68.0983 64.5967 13.9649 111.9017 -115.4034 -0.0041 -179.8795 179.996 0.1206 179.9896 -0.0116 -89.9997 26.072 153.929 90.0017 -153.9266 -26.0696 -0.0068 179.9934 179.9919 -0.0079 0.0255 -0.011 -179.9945 0.007 -0.0302 0.0216 -179.9786 0.0105 179.8816 -3.0011 -117.3825 111.4995 106.0449 -8.3365 -139.4545 -132.9285 112.6901 -18.4279 65.3492 -110.3518 -175.3521 8.9469 -48.2766 136.0224 4.5812 -176.2204 -172.4155 6.7828 92.8923 -87.1254 -89.9814 90.0009 18.957 -98.6872 136.6013 -160.3311 82.0247 -42.6868 -89.6467 153.3994 27.307 89.6312 -27.3228 -153.4152 0.6992 -114.5673 115.9655 -179.4244 65.3091 -64.1581 -89.6267 30.3733 150.373 90.5085 -149.4916 -29.4918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 66 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00099 0.00120 0.00280 0.00390 0.00469 0.00652 0.00730 0.00840 0.00951 0.01202 0.01466 0.01477 0.01565 0.01641 0.01742 0.01951 0.02200 0.02487 0.02603 0.02952 0.03197 0.03650 0.03962 0.04358 0.04503 0.05056 0.05223 0.05363 0.05767 0.06117 0.06277 0.06566 0.06978 0.07110 0.07408 0.07473 0.07602 0.07713 0.08208 0.08559 0.09930 0.11131 0.11259 0.12239 0.12720 0.13091 0.13368 0.14016 0.15715 0.16030 0.16048 0.16144 0.16280 0.17788 0.20145 0.21214 0.21580 0.21706 0.21959 0.22773 0.22971 0.23723 0.24244 0.24597 0.24825 0.24951 0.25077 0.25329 0.25486 0.25801 0.26319 0.26437 0.26893 0.27586 0.28017 0.28413 0.28760 0.30184 0.30967 0.32331 0.33135 0.33251 0.33862 0.34723 0.34763 0.34799 0.34811 0.34816 0.34828 0.34832 0.34876 0.34889 0.34956 0.35097 0.35396 0.35504 0.36334 0.37440 0.39041 0.41055 0.42901 0.45634 0.46046 0.46137 0.47789 0.48336 0.48576 0.51608 0.52478 0.54222 0.56311 0.59524 0.60091 0.64006 0.64137 0.72495 0.92080 0.94981 1.01268 -2.49920921e-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 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 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 3.46722 3.48281 3.53238 3.33227 3.32812 3.33194 2.28681 2.36632 2.38442 2.31336 2.76050 2.61899 2.65973 2.71250 2.57062 1.91167 2.55608 2.73920 2.54226 2.44452 2.60394 2.46876 2.57531 2.49327 2.45774 2.95190 2.06406 2.93734 2.06185 2.55903 2.91528 2.86685 2.84012 2.07244 2.06763 2.06160 2.05276 2.90851 2.06158 2.06676 2.03788 2.82426 2.06775 2.06759 2.06262 1.63597 1.77544 1.51123 1.66052 2.20818 2.33412 2.13385 2.06710 2.08127 2.11941 1.88608 2.27526 1.85727 1.97474 1.84197 1.93965 1.98658 1.93408 2.04256 1.91491 1.53760 1.97885 2.02800 2.09369 2.03874 1.88423 1.48033 1.95919 1.98570 2.33762 2.35316 1.59069 2.07431 2.02346 2.18391 2.18502 2.11461 1.98337 2.03525 1.89092 1.84012 1.92298 1.90734 1.85790 1.97053 1.85431 1.79459 1.95178 1.95292 1.93163 2.24122 2.01338 2.02833 2.17039 2.12714 1.98510 1.93718 1.87225 1.90740 1.95276 1.90353 1.88964 2.09305 2.21217 1.97788 1.89971 2.16881 2.21465 1.97432 2.14371 2.16516 1.94098 1.94198 1.89713 1.88131 1.90078 1.90093 0.95277 2.67827 -1.24563 -0.78321 1.39722 -2.90257 -1.79281 0.35262 2.38286 -2.98656 0.17017 -3.12635 0.00204 -0.00595 3.13450 1.94081 -0.12363 -2.18014 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-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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.46722 3.48281 3.53238 3.33227 3.32812 3.33194 2.28681 2.36633 2.38442 2.31336 2.76050 2.61899 2.65973 2.71250 2.57063 1.91167 2.55608 2.73920 2.54226 2.44452 2.60394 2.46876 2.57531 2.49327 2.45774 2.95190 2.06406 2.93734 2.06185 2.55903 2.91528 2.86685 2.84012 2.07244 2.06763 2.06160 2.05276 2.90851 2.06158 2.06676 2.03788 2.82426 2.06775 2.06759 2.06262 1.63597 1.77544 1.51123 1.66052 2.20818 2.33412 2.13384 2.06710 2.08127 2.11941 1.88608 2.27525 1.85726 1.97474 1.84197 1.93965 1.98658 1.93408 2.04256 1.91491 1.53760 1.97885 2.02801 2.09369 2.03874 1.88423 1.48033 1.95919 1.98570 2.33762 2.35317 1.59069 2.07431 2.02346 2.18391 2.18503 2.11461 1.98337 2.03525 1.89092 1.84012 1.92298 1.90734 1.85790 1.97053 1.85431 1.79459 1.95178 1.95292 1.93163 2.24122 2.01338 2.02833 2.17039 2.12714 1.98510 1.93718 1.87225 1.90740 1.95276 1.90353 1.88964 2.09305 2.21217 1.97788 1.89971 2.16881 2.21465 1.97432 2.14371 2.16516 1.94098 1.94198 1.89713 1.88131 1.90078 1.90093 0.95277 2.67827 -1.24564 -0.78321 1.39722 -2.90256 -1.79281 0.35262 2.38286 -2.98656 0.17017 -3.12635 0.00204 -0.00595 3.13450 1.94081 -0.12363 -2.18014 -0.82528 -2.88971 1.33696 -2.95941 0.12420 -0.23799 2.84562 0.21922 -2.86649 -2.39236 0.80511 2.15378 -2.38324 -0.11978 -1.03544 0.71073 2.97419 -0.04782 3.05836 -3.14142 -0.03524 3.08701 0.01309 -1.84526 0.29290 2.33785 1.21187 -2.93316 -0.88821 -0.01369 3.13477 -3.07949 0.06897 -0.00788 -0.00689 3.12939 0.00208 -0.00040 0.00867 -3.14001 0.00846 -3.13197 0.20783 -1.85279 2.44785 2.17080 0.11018 -1.87236 -2.10135 2.12122 0.13867 0.85363 -2.22909 2.96660 -0.11612 -1.36079 1.83967 0.04090 -3.07883 3.12104 0.00131 0.52119 -2.64239 -2.56055 0.55906 0.37017 -1.79393 2.45371 -2.79184 1.32724 -0.70830 -1.46873 2.72428 0.54593 1.69236 -0.39781 -2.57616 -0.33426 -2.42502 1.76812 2.84176 0.75100 -1.33904 -1.05176 1.04581 3.13902 2.08856 -2.09705 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000037 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.026850e-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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 29 29 29 16 21 22 26 26 28 18 23 23 24 16 18 19 17 24 30 11 25 27 14 15 26 14 27 28 17 31 18 32 20 23 21 22 33 34 35 36 25 37 38 39 29 40 41 42 1.8348 1.843 1.8693 1.7634 1.7612 1.7632 1.2101 1.2522 1.2618 1.2242 1.4608 1.3859 1.4075 1.4354 1.3603 1.0116 1.3526 1.4495 1.3453 1.2936 1.3779 1.3064 1.3628 1.3194 1.3006 1.5621 1.0923 1.5544 1.0911 1.3542 1.5427 1.5171 1.5029 1.0967 1.0941 1.091 1.0863 1.5391 1.0909 1.0937 1.0784 1.4945 1.0942 1.0941 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 26 16 16 18 17 17 24 11 11 25 10 15 14 11 12 1 1 1 8 8 17 9 9 9 16 16 18 4 4 8 8 8 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 5 5 6 7 7 9 10 10 10 24 24 37 2 2 3 10 10 13 3 3 15 28 28 28 40 40 41 1 2 3 8 8 8 9 9 9 10 10 10 11 12 13 14 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 26 28 18 19 19 24 30 30 25 27 27 14 26 27 13 28 8 17 31 17 31 31 16 18 32 18 32 32 8 17 17 20 23 23 21 22 22 20 33 34 33 34 34 20 35 36 35 36 36 6 19 19 9 25 25 24 37 38 37 38 38 3 12 12 13 39 39 15 29 29 40 41 42 41 42 42 93.7344 101.7253 86.5872 95.1407 126.5193 133.7354 122.2603 118.4362 119.2481 121.4334 108.0644 130.3625 106.4134 113.144 105.5374 111.1336 113.8228 110.8147 117.0302 109.7165 88.0979 113.38 116.1961 119.9598 116.8112 107.9585 84.8167 112.2534 113.7722 133.936 134.8264 91.1398 118.8491 115.9357 125.1291 125.1927 121.1582 113.6386 116.611 108.3418 105.4309 110.1786 109.2828 106.4497 112.9028 106.244 102.8222 111.8287 111.8942 110.6741 128.4124 115.3584 116.2149 124.3541 121.8761 113.7378 110.9922 107.2722 109.2862 111.8849 109.0642 108.2681 119.9229 126.7481 113.324 108.8451 124.2637 126.8899 113.12 122.8255 124.0544 111.2098 111.2675 108.6978 107.7913 108.9064 108.9153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 16 16 16 26 26 26 22 22 28 28 26 26 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 30 30 30 17 17 30 30 25 27 11 11 11 27 27 27 11 11 25 25 10 26 15 15 27 14 14 12 12 1 1 1 8 8 8 31 31 31 9 9 16 16 32 32 8 8 23 23 8 8 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 7 9 9 9 3 3 3 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 16 16 16 21 21 21 22 22 22 26 26 26 26 28 28 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 11 11 25 25 25 25 25 25 27 27 27 27 14 15 26 26 14 27 27 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 8 17 31 20 33 34 20 35 36 3 12 2 12 15 29 1 17 31 1 17 31 4 17 4 17 20 23 20 23 16 18 32 16 18 32 7 25 7 25 14 14 24 37 38 24 37 38 13 39 13 39 13 28 2 3 11 10 39 3 29 9 18 32 9 18 32 9 18 32 4 8 4 8 4 8 21 22 21 22 5 6 5 6 1 33 34 1 33 34 2 35 36 2 35 36 10 37 38 10 37 38 40 41 42 40 41 54.5899 153.4539 -71.3696 -44.8746 80.0546 -166.3048 -102.7207 20.2036 136.5279 -171.1173 9.7498 -179.1266 0.1167 -0.3409 179.5935 111.2001 -7.0834 -124.9127 -47.2847 -165.5681 76.6025 -169.5617 7.1162 -13.6361 163.0418 12.5603 -164.2379 -137.0725 46.1294 123.4022 -136.5498 -6.863 -59.3262 40.7218 170.4086 -2.7399 175.2312 -179.9901 -2.019 176.8725 0.7498 -105.7249 16.7822 133.9494 69.4353 -168.0577 -50.8905 -0.7843 179.609 -176.4416 3.9517 -0.4515 -0.395 179.3009 0.1193 -0.0231 0.497 -179.9095 0.4847 -179.4487 11.9075 -106.1571 140.2514 124.3775 6.3128 -107.2786 -120.3986 121.5367 7.9453 48.9097 -127.7172 169.9738 -6.653 -77.9675 105.4056 2.3435 -176.4039 178.8225 0.075 29.8622 -151.3976 -146.7084 32.0318 21.2096 -102.7845 140.5875 -159.9604 76.0455 -40.5825 -84.1521 156.0894 31.2793 96.9652 -22.7932 -147.6033 -19.1511 -138.9429 101.3063 162.8214 43.0296 -76.7212 -60.2614 59.9209 179.8529 119.6657 -120.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 440.3959999999998 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-3067.6854 -4443.2044 -1989.7309 -3945.6620 -455.9568 -1354.3174 -1888.4817 -1678.7511 -3949.1030 -5686.4487 -1477.4742 -806.2478 -762.5148 -567.1667 0 -2474.8893839 9.321E-9 1.584E-6 -3.8361049,30.880722,-27.0446171,-21.616796,-48.2646703,-34.9660657 C01 [X(C14H13N8O4S3)] -1.4147315 4.2504077 3.4897861 0.000000139 -0.000000159 -0.000000141 0.000000009 -0.000001409 0.000000060 -0.000000889 -0.000002965 0.000000954 0.000000190 0.000002037 -0.000000273 0.000001706 0.000001020 -0.000001253 0.000001030 0.000000132 -0.000000566 0.000000308 0.000002568 -0.000000561 0.000000673 0.000000775 -0.000000418 -0.000000133 0.000001621 -0.000000247 -0.000001077 0.000002745 0.000000630 -0.000001002 0.000002255 0.000000409 -0.000000073 -0.000002815 0.000000335 -0.000000887 0.000003435 0.000000408 -0.000000718 0.000002523 0.000000275 -0.000000426 -0.000003555 0.000000649 0.000001056 0.000000334 -0.000000750 0.000000548 0.000001624 -0.000000307 0.000000905 0.000001957 -0.000001001 0.000000827 0.000000056 -0.000000862 0.000000701 -0.000000639 -0.000000456 0.000000623 -0.000000986 -0.000000456 0.000001064 -0.000001561 -0.000000363 0.000000792 0.000000864 -0.000000746 0.000000148 0.000002249 -0.000000077 -0.000000895 0.000002287 0.000000430 -0.000000167 -0.000002437 0.000000223 -0.000000360 0.000003461 -0.000000047 -0.000000952 -0.000003643 0.000000975 -0.000001406 -0.000004457 0.000001434 -0.000000590 0.000001511 0.000000266 0.000001369 0.000000396 -0.000001017 0.000001022 0.000001896 -0.000000898 0.000001063 -0.000001359 -0.000000724 0.000000324 -0.000001585 -0.000000029 0.000001090 -0.000001990 -0.000000644 0.000001314 -0.000001089 -0.000000829 -0.000001171 0.000001854 0.000000653 -0.000001114 0.000002928 0.000000529 -0.000000446 0.000003976 -0.000000068 -0.000001963 -0.000004190 0.000001767 -0.000001360 -0.000004839 0.000001402 -0.000001277 -0.000004827 0.000001333 440.3959999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;14;15;4;5;6;7;1;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0S0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2439,-.2962,1.2524;-4.4548,-.3047,-1.5105;-6.4141,1.7913,-.4723;1.3833,-.7984,-2.8484;-.7305,-3.1041,-3.2921;-2.6802,-1.9542,-3.2912;4.6004,-.7286,.6481;.0939,-1.7045,-1.0515;2.5986,.1391,-.0361;5.5193,1.7209,1.5003;5.4374,2.1446,2.7823;-5.1811,.1684,1.1013;7.486,1.4799,2.3785;6.618,2.0006,3.291;-5.9612,.9598,1.9161;.6651,-1.5632,.2856;2.0016,-1.1176,-.3891;1.1842,-1.159,-1.7106;-1.2711,-1.8331,-1.3699;-2.1926,-1.5754,-.4117;-1.8817,-1.1012,.9954;-3.6598,-1.7732,-.6706;-1.5872,-2.3397,-2.7923;3.8711,.2314,.4358;4.3519,1.6788,.6421;-5.2974,.4643,-.1658;6.7801,1.3083,1.2771;-6.6554,1.8521,1.2732;-7.5676,2.8363,1.9312;2.0636,.9849,-.1839;.6964,-2.501,.8447;2.7732,-1.8864,-.325;-1.972,-1.9337,1.7037;-2.6233,-.3556,1.2975;-4.2166,-1.9346,.2535;-3.8417,-2.5808,-1.374;3.5851,2.2996,1.1076;4.6021,2.114,-.3296;7.1319,.9119,.3379;-7.2548,3.8646,1.7258;-8.5963,2.7227,1.5764;-7.5445,2.6682,3.0094; Gaussian 16 GINC-DIZZY GMALLOCI cefazolin 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 0 440.3959999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;14;15;4;5;6;7;1;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0S0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2439,-.2962,1.2524;-4.4548,-.3047,-1.5105;-6.4141,1.7913,-.4723;1.3833,-.7984,-2.8484;-.7305,-3.1041,-3.2921;-2.6802,-1.9542,-3.2912;4.6004,-.7286,.6481;.0939,-1.7045,-1.0515;2.5986,.1391,-.0361;5.5193,1.7209,1.5003;5.4374,2.1446,2.7823;-5.1811,.1684,1.1013;7.486,1.4799,2.3785;6.618,2.0006,3.291;-5.9612,.9598,1.9161;.6651,-1.5632,.2856;2.0016,-1.1176,-.3891;1.1842,-1.159,-1.7106;-1.2711,-1.8331,-1.3699;-2.1926,-1.5754,-.4117;-1.8818,-1.1012,.9954;-3.6598,-1.7732,-.6706;-1.5872,-2.3397,-2.7923;3.8711,.2314,.4358;4.3519,1.6788,.6421;-5.2974,.4643,-.1658;6.7801,1.3083,1.2771;-6.6554,1.8521,1.2732;-7.5676,2.8363,1.9312;2.0636,.9849,-.1839;.6964,-2.501,.8447;2.7732,-1.8864,-.325;-1.972,-1.9337,1.7037;-2.6233,-.3556,1.2975;-4.2166,-1.9346,.2535;-3.8417,-2.5808,-1.374;3.5851,2.2996,1.1076;4.6021,2.114,-.3296;7.1319,.9119,.3379;-7.2548,3.8646,1.7258;-8.5963,2.7227,1.5764;-7.5445,2.6682,3.0094; cefazolin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 29 29 29 16 21 22 26 26 28 18 23 23 24 16 18 19 17 24 30 11 25 27 14 15 26 14 27 28 17 31 18 32 20 23 21 22 33 34 35 36 25 37 38 39 29 40 41 42 1.8348 1.843 1.8693 1.7634 1.7612 1.7632 1.2101 1.2522 1.2618 1.2242 1.4608 1.3859 1.4075 1.4354 1.3603 1.0116 1.3526 1.4495 1.3453 1.2936 1.3779 1.3064 1.3628 1.3194 1.3006 1.5621 1.0923 1.5544 1.0911 1.3542 1.5427 1.5171 1.5029 1.0967 1.0941 1.091 1.0863 1.5391 1.0909 1.0937 1.0784 1.4945 1.0942 1.0941 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 22 26 16 16 18 17 17 24 11 11 25 10 15 14 11 12 1 1 1 8 8 17 9 9 9 16 16 18 4 4 8 8 8 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 5 5 6 7 7 9 10 10 10 24 24 37 2 2 3 10 10 13 3 3 15 28 28 28 40 40 41 1 2 3 8 8 8 9 9 9 10 10 10 11 12 13 14 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 26 28 18 19 19 24 30 30 25 27 27 14 26 27 13 28 8 17 31 17 31 31 16 18 32 18 32 32 8 17 17 20 23 23 21 22 22 20 33 34 33 34 34 20 35 36 35 36 36 6 19 19 9 25 25 24 37 38 37 38 38 3 12 12 13 39 39 15 29 29 40 41 42 41 42 42 93.7344 101.7253 86.5872 95.1407 126.5193 133.7354 122.2603 118.4362 119.2481 121.4334 108.0644 130.3625 106.4134 113.144 105.5374 111.1336 113.8228 110.8147 117.0302 109.7165 88.0979 113.38 116.1961 119.9598 116.8112 107.9585 84.8167 112.2534 113.7722 133.936 134.8264 91.1398 118.8491 115.9357 125.1291 125.1927 121.1582 113.6386 116.611 108.3418 105.4309 110.1786 109.2828 106.4497 112.9028 106.244 102.8222 111.8287 111.8942 110.6741 128.4124 115.3584 116.2149 124.3541 121.8761 113.7378 110.9922 107.2722 109.2862 111.8849 109.0642 108.2681 119.9229 126.7481 113.324 108.8451 124.2637 126.8899 113.12 122.8255 124.0544 111.2098 111.2675 108.6978 107.7913 108.9064 108.9153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 21 16 16 16 26 26 26 22 22 28 28 26 26 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 30 30 30 17 17 30 30 25 27 11 11 11 27 27 27 11 11 25 25 10 26 15 15 27 14 14 12 12 1 1 1 8 8 8 31 31 31 9 9 16 16 32 32 8 8 23 23 8 8 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 7 9 9 9 3 3 3 15 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 16 16 16 21 21 21 22 22 22 26 26 26 26 28 28 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 11 11 25 25 25 25 25 25 27 27 27 27 14 15 26 26 14 27 27 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 29 8 17 31 20 33 34 20 35 36 3 12 2 12 15 29 1 17 31 1 17 31 4 17 4 17 20 23 20 23 16 18 32 16 18 32 7 25 7 25 14 14 24 37 38 24 37 38 13 39 13 39 13 28 2 3 11 10 39 3 29 9 18 32 9 18 32 9 18 32 4 8 4 8 4 8 21 22 21 22 5 6 5 6 1 33 34 1 33 34 2 35 36 2 35 36 10 37 38 10 37 38 40 41 42 40 41 42 54.5899 153.4539 -71.3696 -44.8746 80.0546 -166.3048 -102.7207 20.2036 136.5279 -171.1173 9.7498 -179.1266 0.1167 -0.3409 179.5935 111.2001 -7.0834 -124.9127 -47.2847 -165.5681 76.6025 -169.5617 7.1162 -13.6361 163.0418 12.5603 -164.2379 -137.0725 46.1294 123.4022 -136.5498 -6.863 -59.3262 40.7218 170.4086 -2.7399 175.2312 -179.9901 -2.019 176.8725 0.7498 -105.7249 16.7822 133.9494 69.4353 -168.0577 -50.8905 -0.7843 179.609 -176.4416 3.9517 -0.4515 -0.395 179.3009 0.1193 -0.0231 0.497 -179.9095 0.4847 -179.4487 11.9075 -106.1571 140.2514 124.3775 6.3128 -107.2786 -120.3986 121.5367 7.9453 48.9097 -127.7172 169.9738 -6.653 -77.9675 105.4056 2.3435 -176.4039 178.8225 0.075 29.8622 -151.3976 -146.7084 32.0318 21.2096 -102.7845 140.5875 -159.9604 76.0455 -40.5825 -84.1521 156.0894 31.2793 96.9652 -22.7932 -147.6033 -19.1511 -138.9429 101.3063 162.8214 43.0296 -76.7212 -60.2614 59.9209 179.8529 119.6657 -120.152 -0.2199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00104 0.00106 0.00242 0.00312 0.00356 0.00384 0.00464 0.00614 0.00773 0.00817 0.00940 0.00973 0.01362 0.01499 0.01526 0.01900 0.02156 0.02333 0.02353 0.03229 0.03283 0.03541 0.03747 0.04190 0.04239 0.04705 0.04822 0.04855 0.05092 0.05308 0.05529 0.05664 0.05669 0.05717 0.06132 0.06326 0.06777 0.07141 0.07194 0.07799 0.08752 0.08839 0.09267 0.09512 0.10769 0.10870 0.11897 0.11955 0.12217 0.12560 0.12780 0.13312 0.13745 0.15005 0.15212 0.15802 0.15997 0.16354 0.16496 0.16930 0.17432 0.17623 0.17849 0.18578 0.18740 0.19543 0.19609 0.19714 0.20048 0.20268 0.20788 0.20899 0.21681 0.22308 0.22409 0.23216 0.24578 0.24726 0.25084 0.26504 0.28354 0.31382 0.31701 0.31888 0.32172 0.33013 0.33104 0.33902 0.34099 0.34137 0.34192 0.34472 0.34535 0.34674 0.34715 0.34767 0.35121 0.35434 0.35631 0.36964 0.37611 0.38255 0.38344 0.38742 0.42399 0.43170 0.43935 0.46520 0.47188 0.47384 0.51476 0.56514 0.57838 0.58267 0.62454 0.63819 0.76123 0.82676 0.85580 Angle between quadratic step and forces= 74.72 degrees. 1 2 0.00000990 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 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 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 3.46722 3.48281 3.53238 3.33227 3.32812 3.33194 2.28681 2.36632 2.38442 2.31336 2.76050 2.61899 2.65973 2.71250 2.57062 1.91167 2.55608 2.73920 2.54226 2.44452 2.60394 2.46876 2.57531 2.49327 2.45774 2.95190 2.06406 2.93734 2.06185 2.55903 2.91528 2.86685 2.84012 2.07244 2.06763 2.06160 2.05276 2.90851 2.06158 2.06676 2.03788 2.82426 2.06775 2.06759 2.06262 1.63597 1.77544 1.51123 1.66052 2.20818 2.33412 2.13385 2.06710 2.08127 2.11941 1.88608 2.27526 1.85727 1.97474 1.84197 1.93965 1.98658 1.93408 2.04256 1.91491 1.53760 1.97885 2.02800 2.09369 2.03874 1.88423 1.48033 1.95919 1.98570 2.33762 2.35316 1.59069 2.07431 2.02346 2.18391 2.18502 2.11461 1.98337 2.03525 1.89092 1.84012 1.92298 1.90734 1.85790 1.97053 1.85431 1.79459 1.95178 1.95292 1.93163 2.24122 2.01338 2.02833 2.17039 2.12714 1.98510 1.93718 1.87225 1.90740 1.95276 1.90353 1.88964 2.09305 2.21217 1.97788 1.89971 2.16881 2.21465 1.97432 2.14371 2.16516 1.94098 1.94198 1.89713 1.88131 1.90078 1.90093 0.95277 2.67827 -1.24563 -0.78321 1.39722 -2.90257 -1.79281 0.35262 2.38286 -2.98656 0.17017 -3.12635 0.00204 -0.00595 3.13450 1.94081 -0.12363 -2.18014 -0.82527 -2.88971 1.33697 -2.95941 0.12420 -0.23799 2.84562 0.21922 -2.86649 -2.39237 0.80511 2.15377 -2.38324 -0.11978 -1.03544 0.71073 2.97419 -0.04782 3.05836 -3.14142 -0.03524 3.08701 0.01309 -1.84525 0.29290 2.33786 1.21187 -2.93316 -0.88821 -0.01369 3.13477 -3.07949 0.06897 -0.00788 -0.00689 3.12939 0.00208 -0.00040 0.00867 -3.14001 0.00846 -3.13197 0.20783 -1.85279 2.44785 2.17080 0.11018 -1.87236 -2.10135 2.12121 0.13867 0.85363 -2.22909 2.96660 -0.11612 -1.36079 1.83967 0.04090 -3.07883 3.12104 0.00131 0.52119 -2.64239 -2.56054 0.55906 0.37018 -1.79393 2.45372 -2.79184 1.32724 -0.70830 -1.46873 2.72427 0.54593 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.46722 3.48281 3.53238 3.33227 3.32812 3.33194 2.28681 2.36632 2.38442 2.31336 2.76050 2.61899 2.65973 2.71250 2.57063 1.91167 2.55608 2.73920 2.54226 2.44452 2.60394 2.46876 2.57531 2.49327 2.45774 2.95190 2.06406 2.93734 2.06185 2.55903 2.91528 2.86685 2.84012 2.07244 2.06763 2.06160 2.05276 2.90851 2.06158 2.06676 2.03788 2.82426 2.06775 2.06759 2.06262 1.63598 1.77544 1.51123 1.66052 2.20818 2.33412 2.13385 2.06710 2.08127 2.11941 1.88608 2.27525 1.85726 1.97474 1.84197 1.93965 1.98658 1.93408 2.04256 1.91491 1.53760 1.97885 2.02801 2.09369 2.03874 1.88423 1.48033 1.95919 1.98570 2.33762 2.35317 1.59069 2.07431 2.02346 2.18391 2.18503 2.11461 1.98337 2.03525 1.89092 1.84012 1.92298 1.90734 1.85790 1.97052 1.85431 1.79459 1.95178 1.95292 1.93163 2.24122 2.01338 2.02833 2.17039 2.12714 1.98510 1.93718 1.87225 1.90740 1.95276 1.90353 1.88964 2.09305 2.21217 1.97788 1.89971 2.16881 2.21465 1.97432 2.14371 2.16516 1.94098 1.94198 1.89713 1.88131 1.90078 1.90093 0.95277 2.67827 -1.24564 -0.78320 1.39722 -2.90256 -1.79281 0.35262 2.38286 -2.98657 0.17016 -3.12635 0.00204 -0.00595 3.13450 1.94081 -0.12363 -2.18014 -0.82528 -2.88971 1.33696 -2.95941 0.12420 -0.23799 2.84562 0.21922 -2.86648 -2.39236 0.80511 2.15377 -2.38325 -0.11979 -1.03543 0.71074 2.97420 -0.04781 3.05837 -3.14142 -0.03524 3.08701 0.01309 -1.84524 0.29291 2.33786 1.21188 -2.93315 -0.88820 -0.01369 3.13477 -3.07949 0.06897 -0.00788 -0.00689 3.12939 0.00208 -0.00040 0.00867 -3.14001 0.00846 -3.13197 0.20783 -1.85279 2.44785 2.17080 0.11018 -1.87236 -2.10135 2.12122 0.13867 0.85363 -2.22909 2.96660 -0.11612 -1.36079 1.83967 0.04090 -3.07883 3.12104 0.00131 0.52119 -2.64239 -2.56055 0.55906 0.37017 -1.79393 2.45371 -2.79184 1.32724 -0.70831 -1.46873 2.72428 0.54593 1.69236 -0.39781 -2.57616 -0.33425 -2.42502 1.76812 2.84176 0.75100 -1.33904 -1.05176 1.04582 3.13903 2.08856 -2.09705 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.825993e-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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 29 29 29 16 21 22 26 26 28 18 23 23 24 16 18 19 17 24 30 11 25 27 14 15 26 14 27 28 17 31 18 32 20 23 21 22 33 34 35 36 25 37 38 39 29 40 41 42 1.8348 1.843 1.8693 1.7634 1.7612 1.7632 1.2101 1.2522 1.2618 1.2242 1.4608 1.3859 1.4075 1.4354 1.3603 1.0116 1.3526 1.4495 1.3453 1.2936 1.3779 1.3064 1.3628 1.3194 1.3006 1.5621 1.0923 1.5544 1.0911 1.3542 1.5427 1.5171 1.5029 1.0967 1.0941 1.091 1.0863 1.5391 1.0909 1.0937 1.0784 1.4945 1.0942 1.0941 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 26 16 16 18 17 17 24 11 11 25 10 15 14 11 12 1 1 1 8 8 17 9 9 9 16 16 18 4 4 8 8 8 20 19 19 21 1 1 1 20 20 33 2 2 2 20 20 35 5 5 6 7 7 9 10 10 10 24 24 37 2 2 3 10 10 13 3 3 15 28 28 28 40 40 41 1 2 3 8 8 8 9 9 9 10 10 10 11 12 13 14 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 21 26 28 18 19 19 24 30 30 25 27 27 14 26 27 13 28 8 17 31 17 31 31 16 18 32 18 32 32 8 17 17 20 23 23 21 22 22 20 33 34 33 34 34 20 35 36 35 36 36 6 19 19 9 25 25 24 37 38 37 38 38 3 12 12 13 39 39 15 29 29 40 41 42 41 42 42 93.7344 101.7253 86.5872 95.1407 126.5193 133.7354 122.2603 118.4362 119.2481 121.4334 108.0644 130.3625 106.4134 113.144 105.5374 111.1336 113.8228 110.8147 117.0302 109.7165 88.0979 113.38 116.1961 119.9598 116.8112 107.9585 84.8167 112.2534 113.7722 133.936 134.8264 91.1398 118.8491 115.9357 125.1291 125.1927 121.1582 113.6386 116.611 108.3418 105.4309 110.1786 109.2828 106.4497 112.9028 106.244 102.8222 111.8287 111.8942 110.6741 128.4124 115.3584 116.2149 124.3541 121.8761 113.7378 110.9922 107.2722 109.2862 111.8849 109.0642 108.2681 119.9229 126.7481 113.324 108.8451 124.2637 126.8899 113.12 122.8255 124.0544 111.2098 111.2675 108.6978 107.7913 108.9064 108.9153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 16 16 16 26 26 26 22 22 28 28 26 26 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 30 30 30 17 17 30 30 25 27 11 11 11 27 27 27 11 11 25 25 10 26 15 15 27 14 14 12 12 1 1 1 8 8 8 31 31 31 9 9 16 16 32 32 8 8 23 23 8 8 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 7 9 9 9 3 3 3 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 16 16 16 21 21 21 22 22 22 26 26 26 26 28 28 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 11 11 25 25 25 25 25 25 27 27 27 27 14 15 26 26 14 27 27 28 28 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 29 29 29 29 29 8 17 31 20 33 34 20 35 36 3 12 2 12 15 29 1 17 31 1 17 31 4 17 4 17 20 23 20 23 16 18 32 16 18 32 7 25 7 25 14 14 24 37 38 24 37 38 13 39 13 39 13 28 2 3 11 10 39 3 29 9 18 32 9 18 32 9 18 32 4 8 4 8 4 8 21 22 21 22 5 6 5 6 1 33 34 1 33 34 2 35 36 2 35 36 10 37 38 10 37 38 40 41 42 40 41 54.5899 153.4539 -71.3696 -44.8746 80.0546 -166.3048 -102.7207 20.2036 136.5279 -171.1173 9.7498 -179.1266 0.1167 -0.3409 179.5935 111.2001 -7.0834 -124.9127 -47.2847 -165.5681 76.6025 -169.5617 7.1162 -13.6361 163.0418 12.5603 -164.2379 -137.0725 46.1294 123.4022 -136.5498 -6.863 -59.3262 40.7218 170.4086 -2.7399 175.2312 -179.9901 -2.019 176.8725 0.7498 -105.7249 16.7822 133.9494 69.4353 -168.0577 -50.8905 -0.7843 179.609 -176.4416 3.9517 -0.4515 -0.395 179.3009 0.1193 -0.0231 0.497 -179.9095 0.4847 -179.4487 11.9075 -106.1571 140.2514 124.3775 6.3128 -107.2786 -120.3986 121.5367 7.9453 48.9097 -127.7172 169.9738 -6.653 -77.9675 105.4056 2.3435 -176.4039 178.8225 0.075 29.8622 -151.3976 -146.7084 32.0318 21.2096 -102.7845 140.5875 -159.9604 76.0455 -40.5825 -84.1521 156.0894 31.2793 96.9652 -22.7932 -147.6033 -19.1511 -138.9429 101.3063 162.8214 43.0296 -76.7212 -60.2614 59.9209 179.8529 119.6657 -120.152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 42 42 42 1.00e+00 60 F 0.000000 5.036414 0.000000 6.738219 3.051142 0.000000 4.440313 6.009750 8.552835 0.000000 5.364104 4.988129 8.013664 3.159294 0.000000 5.415588 3.006858 5.993039 4.247753 2.263513 0.000000 4.900980 9.318653 11.354534 4.751964 7.041855 8.368270 0.000000 2.721236 4.781297 7.410085 2.390088 2.767491 3.574086 4.914286 0.000000 3.151077 7.219508 9.173255 3.203894 5.674728 6.545427 2.286593 3.271574 0.000000 6.110977 10.613706 12.095541 6.508857 9.236230 10.183127 2.751445 6.905060 3.659684 0.000000 6.369868 11.058172 12.295355 7.536726 10.123760 10.935379 3.675657 7.620144 4.474873 1.352622 0.000000 4.961356 2.751856 2.574942 7.721804 7.058268 5.482161 9.833065 5.997310 7.862483 10.819815 10.930909 0.000000 8.010846 12.684330 14.192867 8.351921 10.985421 12.136280 4.024648 8.749183 5.613815 2.167320 2.191292 12.798742 0.000000 7.517775 12.287241 13.566232 8.539864 11.108376 12.059099 4.301600 8.668855 5.539919 2.119379 1.293582 12.139686 1.362795 0.000000 5.891126 3.950892 2.569281 8.929321 8.426187 6.809724 10.770614 7.250416 8.817838 11.513161 11.492682 1.377946 13.465178 12.696841 0.000000 1.834773 5.569842 7.870315 3.304966 4.137838 4.912925 4.039221 1.460793 2.596135 5.985365 6.538898 6.151584 7.756676 7.561172 7.275400 0.000000 2.900259 6.603326 8.904654 2.555884 4.453974 5.571448 2.825104 2.102980 1.435392 4.899115 5.701305 7.447611 6.669728 6.676666 8.546089 1.562080 0.000000 3.400405 5.706876 8.244468 1.210129 3.154511 4.250200 4.173656 1.385909 2.547380 6.115256 7.013491 7.084193 7.962189 8.032723 8.288437 2.101776 1.554374 0.000000 3.208336 3.534429 6.355503 3.209685 2.366985 2.385740 6.306096 1.407467 4.543400 8.183982 8.835505 5.039969 10.085239 9.932695 6.371433 2.561626 3.490571 2.568803 0.000000 2.864099 2.817717 5.399886 4.396385 3.573726 2.944948 6.927193 2.377821 5.102550 8.602009 9.069576 3.776377 10.525938 10.204162 5.103702 2.941550 4.219185 3.641876 1.354179 0.000000 1.843024 3.678980 5.573435 5.052454 4.870309 4.443009 6.502173 2.908067 4.761918 7.936904 8.203565 3.536816 9.814768 9.334726 4.662317 2.683956 4.122820 4.089710 2.550158 1.517071 0.000000 4.189035 1.869253 4.509000 5.579039 4.150211 2.803562 8.429826 3.773575 6.574715 10.058693 10.489576 3.037089 12.004522 11.643439 4.410991 4.434279 5.706183 4.992304 2.489713 1.502929 2.527598 0.000000 4.726536 3.742674 6.763584 3.347071 1.252205 1.261783 7.260848 2.502033 5.591268 9.242197 10.026527 5.862318 11.119815 11.098256 7.224081 3.892185 4.488728 3.200829 1.542699 2.572534 3.995941 3.019598 0.000000 4.228232 8.567147 10.442360 4.246864 6.796863 7.847683 1.224176 4.497415 1.360316 2.463424 3.408789 9.076855 4.289576 4.339108 9.969701 3.677191 2.448523 3.709344 5.827865 6.383646 5.931606 7.871252 6.842849 0.000000 5.039303 9.280448 10.824143 5.208950 8.011573 8.838544 2.420221 5.696124 2.430017 1.449521 2.444521 9.662903 3.588484 3.500761 10.416347 4.922512 3.795738 4.860293 6.928163 7.384532 6.834641 8.821995 7.950952 1.539118 0.000000 5.303564 1.763360 1.761165 7.309053 6.585128 4.739949 10.002660 5.878273 7.903762 11.016167 11.258381 1.306410 13.073669 12.501491 2.240653 6.313954 7.471827 6.858032 4.789513 3.722976 3.932722 2.818376 5.341029 9.191159 9.758974 0.000000 7.204964 11.687444 13.318470 7.112251 9.836473 11.000464 3.048826 7.694461 4.536167 1.345304 2.183562 12.016739 1.319380 2.135708 12.762071 6.828076 5.612087 6.806445 9.038588 9.574835 8.995164 11.058080 9.994040 3.214037 2.537073 12.192673 0.000000 6.761900 4.152484 1.763189 9.414527 8.972754 7.150103 11.564828 7.975355 9.501868 12.177535 12.190146 2.244540 14.189455 13.426767 1.300581 8.138153 9.301978 8.912291 7.039728 5.873919 5.620254 5.088713 7.732151 10.683406 11.026801 2.416781 13.446560 0.000000 7.994343 5.603559 2.863460 10.778349 10.455444 8.608627 12.744222 9.392155 10.700277 13.141359 13.051138 3.674461 15.121189 14.275099 2.470239 9.478417 10.610679 10.286775 8.505658 7.337710 6.979143 6.579339 9.212325 11.826422 12.044747 3.895797 14.443652 1.494534 0.000000 3.004764 6.775946 8.520910 3.277626 5.847067 6.387290 3.172306 3.444613 1.011610 3.914030 4.639529 7.403063 6.017693 5.817942 8.295085 2.944383 2.113430 2.774938 4.524139 4.972183 4.616148 6.371968 5.584453 2.053906 2.529811 7.379476 4.948144 8.882429 10.033026 0.000000 2.431379 6.075077 8.409404 4.124342 4.417433 5.367197 4.291996 2.143188 3.371058 6.443112 6.914659 6.460436 8.018574 7.830298 7.579490 1.092254 2.267043 2.927203 3.036744 3.283625 2.937530 4.669351 4.297598 4.208478 5.556481 6.763190 7.190853 8.554695 9.897524 3.883115 0.000000 3.757629 7.493433 9.897145 3.079511 4.749993 6.208234 2.372008 2.782016 2.053431 4.887281 5.744789 8.338335 6.391499 6.554927 9.455828 2.218433 1.091083 2.230207 4.177388 4.976300 4.901892 6.443263 5.030549 2.503842 4.017289 8.407501 5.369187 10.267889 11.589901 2.961029 2.461488 0.000000 2.423131 4.375947 6.192109 5.767913 5.279171 5.044912 6.764896 3.451318 5.311665 8.337669 8.526169 3.883266 10.077790 9.580555 4.932584 3.017051 4.564597 4.713717 3.154125 2.156861 1.096689 2.917480 4.530675 6.358992 7.359999 4.505958 9.343029 6.037493 7.356247 5.326121 2.860147 5.160920 0.000000 2.380544 3.352952 4.702323 5.782512 5.674680 4.859580 7.262422 3.836710 5.412117 8.405572 8.569115 2.618346 10.331238 9.743030 3.640662 3.646329 4.981463 4.918423 3.335681 2.143584 1.094145 2.637774 4.662314 6.577494 7.295316 3.156703 9.549468 4.597024 5.919094 5.094953 3.978485 5.839344 1.754840 0.000000 4.411907 2.413538 4.386081 6.501705 5.108093 3.863472 8.907930 4.509619 7.129615 10.474027 10.781249 2.464015 12.374407 11.920653 3.766293 4.895920 6.304526 5.798999 3.364869 2.160625 2.587788 1.090952 4.044135 8.374714 9.307430 2.664347 11.510548 4.618030 6.066680 6.939512 4.980845 7.013908 2.672318 2.474305 0.000000 5.006151 2.361218 5.152199 5.714142 3.692251 2.327593 8.876348 4.044849 7.117937 10.695528 11.211875 3.934331 12.605041 12.335198 5.277555 4.909226 6.103696 5.233992 2.677196 2.157859 3.412425 1.086273 2.674393 8.406585 9.452229 3.584905 11.617932 5.880047 7.358741 7.000270 5.052122 6.733456 3.658767 3.684203 1.790796 0.000000 4.628197 8.847428 10.136002 5.485968 8.196465 8.757729 3.226796 5.734371 2.636146 2.056771 2.501933 9.021588 4.183833 3.749026 9.673678 4.911634 4.052821 5.066374 6.841008 7.120800 6.439317 8.499330 7.967813 2.193348 1.090941 9.159085 3.349605 10.251635 11.195894 2.389815 5.608862 4.498283 7.011257 6.754979 8.917689 9.226819 0.000000 5.638741 9.448429 11.021876 5.018729 8.027582 8.851728 3.006072 5.951994 2.828547 2.084340 3.222172 10.076958 4.006596 4.145501 10.860876 5.422285 4.148483 4.929673 7.152342 7.732189 7.357589 9.137082 8.013064 2.159782 1.093683 10.037384 2.823919 11.374093 12.398951 2.782086 6.158873 4.398694 7.983577 7.807210 9.721212 9.717529 1.770399 0.000000 7.529824 11.796165 13.598710 6.791540 9.545844 10.847222 3.032462 7.636093 4.613928 2.146247 3.219617 12.359091 2.147532 3.189027 13.187962 6.924547 5.564871 6.622701 9.003421 9.679645 9.259121 11.166394 9.818114 3.332546 2.899848 12.447598 1.078401 13.850994 14.910301 5.095586 7.302055 5.221928 9.635589 9.883877 11.700415 11.642603 3.885657 2.879355 0.000000 8.166296 5.974610 3.136437 10.829706 10.784611 8.941770 12.759493 9.629652 10.680468 12.954637 12.851681 4.283907 14.946693 14.084688 3.185485 9.708726 10.722683 10.404846 8.823349 7.732222 7.352689 7.102915 9.540852 11.774916 11.860335 4.355593 14.272860 2.148067 1.094207 9.938444 10.223424 11.740520 7.843926 6.280425 6.710292 7.924678 10.969679 12.160389 14.752013 0.000000 8.887169 5.987147 3.134816 11.470372 10.932748 8.975948 13.672155 10.100752 11.601786 14.151318 14.097306 4.291129 16.150222 15.327674 3.188607 10.286347 11.442362 11.024070 9.115664 7.964504 7.748902 7.044972 9.687166 12.764941 13.023828 4.361009 15.444275 2.148717 1.094122 10.943212 10.685396 12.414719 8.098083 6.725389 6.528536 7.709615 12.197778 13.349249 15.880525 1.768050 0.000000 8.073012 6.230043 3.764206 11.226578 10.929727 9.204654 12.830165 9.693077 10.888231 13.184705 12.994429 3.933900 15.090593 14.181028 2.573114 9.629193 10.817138 10.635563 8.876701 7.639012 7.094471 6.954118 9.707119 11.953094 12.169950 4.470849 14.492920 2.114447 1.091494 10.263862 9.965913 11.760846 7.344007 6.024297 6.313100 7.776684 11.296904 12.609355 15.020604 1.778376 1.778406 0.000000 0.2189911 0.0548764 0.0463690 2 -2474.88938389 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 3.24D+02 5.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 9.00D+01 2.14D+00. 126 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 8.36D-01 1.05D-01. 126 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 5.77D-03 7.79D-03. 126 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 1.62D-05 5.13D-04. 120 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 2.58D-08 1.26D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.97D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.40D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 805 with 129 vectors. Isotropic polarizability for W= 0.000000 346.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11730.800S 2018-04-30T18:18:53.000 -19.06929 -19.06599 -14.45034 -14.41414 -14.40047 -14.38826 -14.38123 -14.36816 -14.36753 -14.36503 -10.31874 -10.30307 -10.28290 -10.27381 -10.26644 -10.26397 -10.26369 -10.25811 -10.25341 -10.22317 -10.22185 -10.22079 -10.20515 -10.20102 -7.98554 -7.96000 -7.94377 -5.94942 -5.94605 -5.94226 -5.92539 -5.92083 -5.91516 -5.90852 -5.90570 -5.89837 -1.14548 -1.06398 -1.05528 -1.02883 -1.00328 -0.98518 -0.96221 -0.94602 -0.91413 -0.89580 -0.85619 -0.83416 -0.81721 -0.80246 -0.78246 -0.77092 -0.72854 -0.71895 -0.69088 -0.67315 -0.67167 -0.64209 -0.62622 -0.60814 -0.59844 -0.59326 -0.55830 -0.54791 -0.54314 -0.53607 -0.50740 -0.49850 -0.48944 -0.48773 -0.47768 -0.47605 -0.47133 -0.46091 -0.45617 -0.44747 -0.44656 -0.43333 -0.43108 -0.42730 -0.41923 -0.41583 -0.41155 -0.40305 -0.39825 -0.39457 -0.38928 -0.38400 -0.38307 -0.37634 -0.36774 -0.36340 -0.35214 -0.33398 -0.32405 -0.31255 -0.31213 -0.31039 -0.30369 -0.30050 -0.29900 -0.29423 -0.29126 -0.28243 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1.91548 1.92807 1.93242 1.93832 1.94419 1.94729 1.96012 1.96859 1.97661 1.98458 1.99842 2.00007 2.03045 2.03981 2.04775 2.06436 2.06855 2.07518 2.07537 2.07824 2.09631 2.09681 2.11588 2.12354 2.12930 2.14204 2.14633 2.16494 2.17241 2.18235 2.19003 2.21141 2.22297 2.22554 2.23072 2.23395 2.25122 2.25395 2.25795 2.26303 2.28137 2.29067 2.29340 2.31053 2.32147 2.32479 2.33387 2.33794 2.35015 2.35069 2.37557 2.38886 2.40832 2.42045 2.43342 2.44680 2.45760 2.47126 2.48645 2.49662 2.49771 2.50658 2.52510 2.53840 2.54091 2.54191 2.54916 2.55774 2.56278 2.58812 2.58873 2.60079 2.61074 2.61809 2.62645 2.64711 2.65821 2.66643 2.67408 2.68233 2.68643 2.70977 2.71783 2.72865 2.75527 2.75685 2.75786 2.77036 2.80672 2.81416 2.82560 2.83913 2.85854 2.86761 2.87210 2.87844 2.88202 2.89672 2.90927 2.93776 2.94790 2.97857 3.00462 3.00769 3.03164 3.03956 3.04041 3.07745 3.09560 3.11437 3.12972 3.20502 3.22291 3.27212 3.27546 3.29516 3.31610 3.35682 3.41210 3.41913 3.42265 3.44589 3.46191 3.48457 3.50414 3.50808 3.53020 3.67647 3.72707 3.86888 3.90376 3.93815 3.97109 3.98765 4.03951 4.08029 4.10459 4.13512 4.15677 4.18197 4.19588 4.23081 4.26373 4.30383 4.33450 4.36779 4.38725 4.43514 4.49825 4.50868 4.51873 4.60500 4.62644 4.70780 4.94904 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 S S S O O O O N N N N N N N N 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 0.064977 0.165404 0.250829 -0.507045 -0.632584 -0.624577 -0.529056 -0.484157 -0.508406 -0.260052 -0.077716 -0.298790 -0.367406 -0.128150 -0.295161 -0.064257 -0.061617 0.579018 0.214238 0.053870 -0.401755 -0.376318 0.488797 0.607294 -0.156899 -0.085497 0.341346 0.090929 -0.365998 0.308169 0.168612 0.177619 0.165937 0.169036 0.161381 0.169471 0.189859 0.206570 0.192298 0.154486 0.154297 0.151005 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S S O O O O N N N N N N N N C C C C C C C C C C C C C C 0.064977 0.165404 0.250829 -0.507045 -0.632584 -0.624577 -0.529056 -0.484157 -0.200237 -0.260052 -0.077716 -0.298790 -0.367406 -0.128150 -0.295161 0.104355 0.116002 0.579018 0.214238 0.053870 -0.066783 -0.045465 0.488797 0.607294 0.239530 -0.085497 0.533644 0.090929 0.093790 -1.00000 422.990 -60.460 274.515 -22.250 44.097 340.898 465.166 -78.995 336.401 -28.144 27.641 440.599 -6.8631 -4.0474 -0.0024 -0.0021 -0.0012 2.4413 11.0952 16.5594 18.3083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8510 16.4537 18.2049 26.7490 28.6031 34.8226 43.1498 51.6918 61.9472 72.8103 83.5568 94.8872 105.7719 118.2194 121.9833 140.6164 150.2668 158.1128 181.6587 204.1486 240.0697 244.0721 278.8152 298.5199 320.1823 328.7957 331.0839 343.4854 362.8260 368.5751 399.7091 419.5469 424.6211 476.2227 483.6061 495.8269 541.9452 548.2796 589.0424 593.4440 604.5404 606.1360 610.6501 642.6989 662.7103 664.1577 684.7286 715.6455 732.9107 737.3011 749.4969 755.2363 780.9928 799.2958 815.3412 828.8640 867.3235 873.3198 899.0177 920.2892 947.5757 968.2009 994.1883 996.3422 998.6259 1016.7997 1035.7800 1051.8922 1055.9605 1070.3872 1101.3177 1122.5721 1123.9869 1159.1945 1166.7545 1181.0383 1196.3583 1206.4610 1209.9593 1214.2715 1248.1843 1257.4201 1266.0769 1278.0357 1300.7907 1310.0586 1315.5530 1338.6395 1350.5824 1370.9943 1388.3447 1398.2359 1415.4458 1434.3830 1455.8350 1462.5101 1463.7898 1474.4155 1476.9403 1479.2461 1528.4572 1556.4816 1564.2038 1673.3407 1710.4595 1772.1817 1842.5170 3045.7333 3059.3073 3095.4015 3104.1533 3107.1326 3113.1494 3123.4196 3139.2843 3157.0641 3158.6659 3198.4039 3312.1179 3622.6790 8.6921 6.5256 9.0026 9.9133 8.2509 9.9569 8.5584 6.4252 7.1110 9.8382 12.2909 9.1445 6.4528 1.5272 4.2052 3.5192 7.8539 8.3999 3.9528 7.4232 5.6668 6.3181 10.2645 7.5951 5.8358 4.6367 4.9817 3.2456 4.3196 4.1739 6.8771 9.0157 6.9506 1.9363 3.9223 4.4864 5.4158 7.7121 7.6670 2.3884 3.5590 11.4954 6.1185 8.6561 5.1292 5.1790 4.7706 5.2262 10.5386 5.1275 5.3006 9.7749 8.3151 9.9199 6.9291 5.6287 2.1891 1.4533 1.9385 4.5719 3.3127 2.8435 5.0131 2.2874 3.0273 5.4384 12.1923 8.1041 1.4234 5.6012 6.8512 4.6480 3.5783 1.9962 1.6595 3.0360 3.8107 1.1198 2.0236 1.9089 1.3140 1.9788 1.3991 1.2050 1.2572 2.2580 2.2733 2.3378 1.9461 7.7503 2.6940 2.5956 1.4239 4.9226 1.1816 1.6555 1.0932 1.1685 1.0410 2.1000 4.2163 5.1743 1.9044 8.4914 12.0175 9.7343 12.9015 1.0651 1.0359 1.0623 1.0879 1.0974 1.0630 1.1021 1.0846 1.1028 1.1039 1.1050 1.1018 1.0782 0.0006 0.0010 0.0018 0.0042 0.0040 0.0071 0.0094 0.0101 0.0161 0.0307 0.0506 0.0485 0.0425 0.0126 0.0369 0.0410 0.1045 0.1237 0.0769 0.1823 0.1924 0.2218 0.4701 0.3988 0.3525 0.2953 0.3217 0.2256 0.3350 0.3341 0.6474 0.9350 0.7384 0.2587 0.5405 0.6498 0.9372 1.3659 1.5674 0.4956 0.7664 2.4884 1.3442 2.1066 1.3272 1.3460 1.3178 1.5770 3.3353 1.6423 1.7543 3.2849 2.9882 3.7340 2.7140 2.2784 0.9702 0.6530 0.9231 2.2813 1.7525 1.5705 2.9194 1.3379 1.7787 3.3128 7.7067 5.2832 0.9352 3.7811 4.8960 3.4510 2.6635 1.5804 1.3310 2.4951 3.2135 0.9603 1.7455 1.6583 1.2062 1.8434 1.3213 1.1596 1.2534 2.2833 2.3180 2.4683 2.0915 8.5830 3.0594 2.9898 1.6809 5.9672 1.4755 2.0863 1.3801 1.4967 1.3380 2.7073 5.8035 7.3857 2.7453 14.0088 20.7152 18.0124 25.8055 5.8214 5.7125 5.9970 6.1762 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