Gaussian 16 GINC-GECKO GMALLOCI cefamandole-nafate opt 6-31G** ES64L-G16RevA.03 13-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (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 472.3698999999997 -1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;3;4;5;6;7;8;1;2;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3772,-.4349,-1.4823;-4.0365,-.8331,.3731;.5601,3.5232,.9494;-2.4623,3.7642,.011;4.3535,1.1217,-1.4687;5.9448,.1503,.5617;-3.0218,2.1055,1.4827;5.6698,1.8103,2.152;-.3506,1.9383,-.5405;2.5591,1.1277,.0043;-6.5392,-1.8336,.9979;-6.5489,-.5805,-.772;-7.8133,-1.821,.5818;-7.8131,-1.0526,-.5006;.5118,1.3658,-1.5581;1.687,1.9996,-.7821;.586,2.7026,.0621;-1.6713,1.647,-.419;-2.2215,.5823,-1.0499;-1.409,-.4285,-1.8562;-3.6921,.2405,-1.0305;3.8372,.7585,-.414;-2.4628,2.5006,.4794;4.5543,-.1359,.5875;4.3514,-1.5995,.2734;-5.7767,-1.0755,.1677;3.27,-2.2876,.8238;5.2451,-2.263,-.5675;3.0823,-3.6389,.5336;5.0573,-3.6143,-.8577;6.3596,1.1459,1.3946;3.9758,-4.3022,-.3071;-6.1633,-2.5828,2.17;2.2591,.7563,.8943;.4132,1.6947,-2.5926;2.5237,2.4779,-1.2913;-1.5563,-.0783,-2.8779;-1.8416,-1.3768,-1.5374;-3.8414,-.3099,-1.9594;-4.1792,1.2045,-.8839;4.2005,.0769,1.5963;2.5715,-1.7693,1.4808;6.0902,-1.7256,-.9978;2.2374,-4.1766,.9638;5.7557,-4.1327,-1.5147;7.4014,1.4583,1.4658;3.8289,-5.3582,-.5338;-6.2317,-3.6496,1.9568;-5.1395,-2.3328,2.4481;-6.8344,-2.3328,2.9917; g16 Output=mol.log NProcShared=12 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 cefamandole-nafate opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 27 27 28 28 29 29 30 30 31 32 33 33 33 15 20 21 26 17 23 22 24 31 23 31 15 17 18 16 22 34 13 26 33 14 26 14 16 35 17 36 19 23 20 21 37 38 39 40 24 25 41 27 28 29 42 30 43 32 44 32 45 46 47 48 49 50 1.8073 1.8249 1.8004 1.769 1.2089 1.3476 1.2292 1.4199 1.3627 1.2146 1.221 1.4516 1.3507 1.3579 1.4626 1.3946 1.01 1.3404 1.3584 1.441 1.3765 1.3131 1.3274 1.5443 1.09 1.5553 1.09 1.3544 1.4705 1.5271 1.5099 1.09 1.09 1.09 1.09 1.5222 1.5106 1.09 1.3949 1.395 1.3948 1.09 1.3948 1.09 1.3947 1.09 1.395 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 24 15 15 17 16 16 22 13 13 26 14 11 12 1 1 1 9 9 16 10 10 10 15 15 17 3 3 9 9 9 19 18 18 20 1 1 1 19 19 37 2 2 2 19 19 39 5 5 10 4 4 7 6 6 6 22 22 25 24 24 27 2 2 11 25 25 29 25 25 30 27 27 32 28 28 32 6 6 8 29 29 30 11 11 11 48 48 49 1 2 6 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 20 26 31 17 18 18 22 34 34 26 33 33 26 14 13 9 16 35 16 35 35 15 17 36 17 36 36 9 16 16 19 23 23 20 21 21 19 37 38 37 38 38 19 39 40 39 40 40 10 24 24 7 18 18 22 25 41 25 41 41 27 28 28 11 12 12 29 42 42 30 43 43 32 44 44 32 45 45 8 46 46 30 47 47 48 49 50 49 50 50 93.4862 100.3333 115.7376 97.1207 123.7775 139.1018 122.8891 121.0605 116.0504 109.7906 120.3553 129.8541 105.6463 104.977 111.0664 108.6214 116.3914 109.4956 86.4446 119.51 114.954 118.6372 113.5593 93.1587 85.3857 121.9682 126.7691 134.1627 136.0858 89.5958 121.4714 116.979 121.4853 123.3775 124.5848 112.0336 114.5137 108.993 108.9929 102.1416 102.1419 120.0001 109.3488 109.6965 109.6965 103.698 103.6978 120.0001 124.3401 122.7019 112.9515 126.3205 109.3751 124.3043 109.3264 108.8476 107.179 111.6662 109.9527 109.7552 120.0011 120.0074 119.9915 123.8961 127.5843 108.5196 120.0087 120.0004 119.9909 119.9964 120.0086 119.995 119.998 120.0059 119.996 120.0002 119.9933 120.0065 127.208 122.701 110.091 120.0052 119.9855 120.0093 109.4715 109.4714 109.4715 109.471 109.4707 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 15 26 26 26 21 21 31 31 31 24 24 46 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 26 33 13 13 33 33 13 13 13 26 26 26 26 14 14 11 1 1 1 9 9 9 35 35 35 10 10 15 15 36 36 9 9 23 23 9 9 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 10 10 10 6 6 22 22 41 41 24 24 28 28 24 24 27 27 25 25 42 42 25 25 43 43 27 27 44 44 28 28 45 45 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 15 20 20 20 21 21 21 26 26 24 24 24 31 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 13 13 26 26 26 26 33 33 33 33 33 33 14 26 26 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 9 16 35 19 37 38 19 39 40 11 12 22 25 41 8 46 6 1 16 35 1 16 35 3 16 3 16 19 23 19 23 15 17 36 15 17 36 5 24 5 24 14 14 2 12 2 12 48 49 50 48 49 50 13 2 11 12 10 17 36 10 17 36 10 17 36 3 9 3 9 3 9 20 21 20 21 4 7 4 7 1 37 38 1 37 38 2 39 40 2 39 40 6 25 41 6 25 41 27 28 27 28 27 28 29 42 29 42 30 43 30 43 32 44 32 44 32 45 32 45 30 47 30 47 29 47 29 47 60.9929 156.3952 -71.1276 -46.6908 66.9769 -160.3588 -179.9971 -66.9004 66.9064 -179.9353 0.0015 88.1481 -149.6347 -30.991 -0.004 179.9958 179.9998 126.3319 9.6508 -107.1281 -53.5977 -170.2788 72.9424 174.5876 -9.5635 -5.5018 170.3471 14.7692 -168.1069 -165.1241 11.9999 103.9606 -158.1009 -25.4071 -76.0395 21.899 154.5928 0.0004 179.091 -179.9996 -0.9089 -0.0165 -179.9779 179.933 -0.0142 -0.1103 179.9425 69.897 -170.1031 -50.1027 -110.0558 9.9442 129.9445 -0.0498 -179.9072 0.0375 0.0406 -2.9973 -117.3791 111.5095 106.0482 -8.3336 -139.445 -132.9257 112.6925 -18.4189 65.3518 -110.3545 -175.3504 8.9433 -48.2813 136.0124 4.5787 -176.2158 -172.4156 6.7899 62.8896 -117.1263 -119.9868 59.9972 18.9613 -98.6834 136.606 -160.3331 82.0223 -42.6883 -89.6505 153.3965 27.3025 89.6338 -27.3193 -153.4133 33.0884 -87.422 150.4952 -146.0193 93.4703 -28.6125 149.2369 -30.7881 -89.9731 90.0019 32.2233 -147.8017 179.9827 -0.0172 0.0077 -179.9922 -179.98 0.0199 -0.0051 179.9948 -0.0079 179.9922 179.992 -0.0079 0.0026 -179.9978 -179.9973 0.0023 0.0054 -179.9944 -179.9946 0.0055 -0.0027 179.9971 179.9976 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00190 0.00270 0.00358 0.00480 0.00579 0.00735 0.00802 0.00926 0.01016 0.01174 0.01312 0.01484 0.01546 0.01572 0.01650 0.01709 0.02002 0.02083 0.02138 0.02156 0.02156 0.02157 0.02158 0.02160 0.02163 0.02173 0.02224 0.02614 0.03124 0.03525 0.03667 0.04089 0.04334 0.04956 0.05210 0.05318 0.05490 0.06266 0.06521 0.06603 0.06660 0.07099 0.07353 0.07507 0.07557 0.07740 0.08025 0.08562 0.08742 0.10911 0.11364 0.11994 0.12350 0.12895 0.14262 0.15290 0.15893 0.15991 0.15997 0.16000 0.16000 0.16024 0.16161 0.16210 0.17734 0.18177 0.18742 0.19572 0.21012 0.21653 0.21813 0.21951 0.22000 0.22239 0.22751 0.22961 0.23405 0.23545 0.23768 0.24286 0.24575 0.24703 0.24923 0.25025 0.25067 0.25290 0.25441 0.25690 0.25875 0.26147 0.26452 0.26800 0.28758 0.29298 0.30021 0.31152 0.31720 0.32815 0.33575 0.34285 0.34615 0.34761 0.34804 0.34807 0.34812 0.34813 0.34814 0.34816 0.34818 0.34820 0.34826 0.34856 0.34873 0.35031 0.35130 0.35309 0.36181 0.36907 0.39734 0.41738 0.42243 0.42402 0.44934 0.45983 0.46029 0.46328 0.46484 0.46490 0.46503 0.46684 0.48777 0.51050 0.51602 0.52827 0.53494 0.58450 0.59434 0.63042 0.71290 0.91503 0.94528 0.96063 1.00379 -7.02387800e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.46685 3.48317 3.53413 3.32181 2.28640 2.36508 2.31502 2.73385 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1.83838 1.92479 1.90842 1.85820 1.96884 1.85658 1.79578 1.95151 1.95568 1.92733 2.16214 2.12920 1.99111 2.24027 2.01638 2.02631 1.89898 1.87838 1.89659 1.94450 1.91206 1.93218 2.09847 2.09815 2.08656 2.14255 2.25475 1.88573 2.09845 2.09118 2.09355 2.09669 2.08593 2.10056 2.09515 2.08996 2.09806 2.09684 2.09025 2.09608 2.19105 1.90721 2.18486 2.09265 2.09547 2.09507 1.92514 1.91563 1.87648 1.91450 1.91533 1.91644 0.95568 2.68124 -1.24238 -0.78505 1.39685 -2.90298 -1.81915 0.32646 2.35333 -2.97823 0.18459 1.22002 -2.95393 -0.86081 0.01516 -3.13796 3.12828 1.93844 -0.12543 -2.18274 -0.82161 -2.88549 1.34039 -2.95471 0.12619 -0.24094 2.83996 0.21020 -2.87968 -2.39211 0.80119 2.12065 -2.41350 -0.15313 -1.06219 0.68685 2.94722 -0.00056 -3.10176 -3.10063 0.08136 -0.00411 3.14126 -3.12350 0.00078 0.01389 3.13818 1.97278 -2.19900 -0.11514 -1.16412 0.94728 3.03114 -0.00549 3.12549 0.00268 0.00594 0.20914 -1.85156 2.44983 2.17268 0.11199 -1.86981 -2.09983 2.12266 0.14086 0.84275 -2.23715 2.96196 -0.11794 -1.36785 1.83544 0.04851 -3.07372 3.13348 0.01124 0.51206 -2.65033 -2.57435 0.54644 0.36774 -1.79739 2.44821 -2.79198 1.32608 -0.71151 -1.43332 2.75814 0.58357 1.72555 -0.36618 -2.54075 0.44050 -1.62760 2.51164 -2.74064 1.47446 -0.66949 2.07541 -1.06795 -2.12738 1.01246 0.00500 -3.13835 3.13847 -0.00695 -0.00138 3.13639 3.13903 -0.00419 -0.00431 3.13566 0.00494 3.14141 -3.13283 0.00365 0.00644 -3.13857 -3.13351 0.00466 -0.00282 3.13825 -3.13927 0.00179 -0.00287 3.13925 -3.14103 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000090 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.687959e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 27 27 28 28 29 29 30 30 31 32 33 33 33 15 20 21 26 17 23 22 24 31 23 31 15 17 18 16 22 34 13 26 33 14 26 14 16 35 17 36 19 23 20 21 37 38 39 40 24 25 41 27 28 29 42 30 43 32 44 32 45 46 47 48 49 50 1.8346 1.8432 1.8702 1.7578 1.2099 1.2515 1.2251 1.4467 1.3428 1.2626 1.2098 1.4611 1.3871 1.4065 1.4339 1.3628 1.0112 1.357 1.3532 1.4561 1.3597 1.3307 1.2913 1.5629 1.0922 1.5531 1.0913 1.3542 1.5419 1.5171 1.5028 1.0967 1.0944 1.0908 1.0862 1.544 1.5133 1.0932 1.3989 1.4022 1.3967 1.0864 1.3938 1.0854 1.3956 1.0856 1.3982 1.0857 1.0982 1.0858 1.0923 1.0919 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 21 24 15 15 17 16 16 22 13 13 26 14 11 12 1 1 1 9 9 16 10 10 10 15 15 17 3 3 9 9 9 19 18 18 20 1 1 1 19 19 37 2 2 2 19 19 39 5 5 10 4 4 7 6 6 6 22 22 25 24 24 27 2 2 11 25 25 29 25 25 30 27 27 32 28 28 32 6 6 8 29 29 30 11 11 11 48 48 49 1 2 6 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 20 26 31 17 18 18 22 34 34 26 33 33 26 14 13 9 16 35 16 35 35 15 17 36 17 36 36 9 16 16 19 23 23 20 21 21 19 37 38 37 38 38 19 39 40 39 40 40 10 24 24 7 18 18 22 25 41 25 41 41 27 28 28 11 12 12 29 42 42 30 43 43 32 44 44 32 45 45 8 46 46 30 47 47 48 49 50 49 50 50 93.7203 100.7084 116.0493 95.0631 126.4104 133.7583 122.204 118.5189 119.2356 108.2102 121.7096 130.0798 105.8975 106.5014 111.3457 110.8489 116.9951 109.7012 88.0983 113.3537 116.2416 120.2828 116.7571 107.8624 84.8185 112.1289 113.7413 133.8782 134.8249 91.1897 118.9398 116.0924 124.8944 125.2247 121.0077 113.7593 116.4739 108.3986 105.3315 110.2825 109.3447 106.4669 112.8059 106.3741 102.8905 111.8131 112.0522 110.4279 123.8817 121.9943 114.0822 128.358 115.5302 116.099 108.8036 107.6231 108.6667 111.4115 109.5529 110.7055 120.2335 120.2154 119.551 122.7592 129.1878 108.0441 120.2323 119.8156 119.9517 120.1315 119.5152 120.3532 120.0434 119.7458 120.2101 120.1403 119.7626 120.0968 125.538 109.2751 125.1834 119.9002 120.0613 120.0385 110.3024 109.7575 107.5142 109.6929 109.7402 109.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 15 26 26 26 21 21 31 31 31 24 24 46 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 26 33 13 13 33 33 13 13 13 26 26 26 26 14 14 11 1 1 1 9 9 9 35 35 35 10 10 15 15 36 36 9 9 23 23 9 9 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 10 10 10 6 6 22 22 41 41 24 24 28 28 24 24 27 27 25 25 42 42 25 25 43 43 27 27 44 44 28 28 45 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 15 20 20 20 21 21 21 26 26 24 24 24 31 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 13 13 26 26 26 26 33 33 33 33 33 33 14 26 26 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 9 16 35 19 37 38 19 39 40 11 12 22 25 41 8 46 6 1 16 35 1 16 35 3 16 3 16 19 23 19 23 15 17 36 15 17 36 5 24 5 24 14 14 2 12 2 12 48 49 50 48 49 50 13 2 11 12 10 17 36 10 17 36 10 17 36 3 9 3 9 3 9 20 21 20 21 4 7 4 7 1 37 38 1 37 38 2 39 40 2 39 40 6 25 41 6 25 41 27 28 27 28 27 28 29 42 29 42 30 43 30 43 32 44 32 44 32 45 32 45 30 47 30 47 29 47 29 54.7562 153.6239 -71.1829 -44.9801 80.0337 -166.3288 -104.2299 18.7046 134.836 -170.6407 10.5757 69.902 -169.2475 -49.3209 0.8683 -179.7921 179.2373 111.0646 -7.1867 -125.0617 -47.0748 -165.3261 76.799 -169.2922 7.2299 -13.8048 162.7173 12.0433 -164.9938 -137.058 45.9048 121.5043 -138.283 -8.7733 -60.8587 39.354 168.8636 -0.0322 -177.7179 -177.6528 4.6615 -0.2354 179.9807 -178.9637 0.0448 0.7961 179.8046 113.0331 -125.9923 -6.5961 -66.6986 54.276 173.6722 -0.3147 179.0777 0.1535 0.3404 11.9826 -106.0864 140.3648 124.4854 6.4164 -107.1324 -120.3114 121.6197 8.0708 48.286 -128.1793 169.7078 -6.7576 -78.3716 105.163 2.7795 -176.1114 179.5351 0.6442 29.3395 -151.8522 -147.4991 31.3092 21.0702 -102.9826 140.2721 -159.9684 75.9787 -40.7665 -82.1232 158.0294 33.4358 98.8667 -20.9807 -145.5743 25.2389 -93.2541 143.9066 -157.0265 84.4804 -38.3588 118.9124 -61.1884 -121.8893 58.0099 0.287 -179.8138 179.8211 -0.398 -0.0788 179.7022 179.8533 -0.2398 -0.2468 179.6601 0.2829 179.9897 -179.4978 0.209 0.3689 -179.8268 -179.5371 0.2672 -0.1613 179.8083 -179.8668 0.1028 -0.1644 179.866 -179.968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.3698999999997 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AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;3;4;5;6;7;8;1;2;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0837,-.6139,-1.079;-4.7611,.3865,.5484;.5256,3.0838,1.2956;-1.9323,4.3485,-.2151;4.398,1.3265,-.8284;5.8887,-.0735,.9804;-3.6626,3.099,.5378;5.3797,1.7026,2.3001;-.4497,2.0445,-.6235;2.4449,.7652,.2156;-5.975,-2.0113,1.0704;-4.8892,-2.0538,-.8102;-6.1207,-3.2541,.5452;-5.4734,-3.2582,-.5722;.4135,1.1286,-1.3657;1.6182,1.6693,-.5295;.5345,2.4448,.2682;-1.8548,2.0085,-.5699;-2.501,.9183,-1.0467;-1.8296,-.3266,-1.5955;-4.0023,.8665,-1.0922;3.7874,.6657,.003;-2.5451,3.2742,-.0232;4.4848,-.4051,.8697;4.3864,-1.7769,.2384;-5.2122,-1.2812,.224;3.7869,-2.8315,.935;4.8938,-1.9989,-1.0499;3.6928,-4.0967,.3508;4.8049,-3.2638,-1.6285;6.1826,1.0082,1.7197;4.2027,-4.3146,-.9299;-6.5802,-1.6422,2.3423;2.0181,.2109,.9457;.4401,1.3322,-2.4384;2.273,2.3121,-1.1203;-1.8714,-.3293,-2.6914;-2.3795,-1.212,-1.2618;-4.3608,.1389,-1.8215;-4.4384,1.8426,-1.2845;4.0461,-.408,1.871;3.3967,-2.6655,1.9353;5.3538,-1.1788,-1.592;3.2261,-4.9096,.8986;5.2023,-3.4297,-2.6252;7.2704,1.1586,1.7255;4.1325,-5.2988,-1.3831;-5.8065,-1.4597,3.0914;-7.1881,-.7442,2.215;-7.2098,-2.472,2.6587; Gaussian 16 GINC-GECKO GMALLOCI cefamandole-nafate opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.3698999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;3;4;5;6;7;8;1;2;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0837,-.6139,-1.079;-4.7611,.3865,.5484;.5256,3.0838,1.2956;-1.9323,4.3485,-.2151;4.398,1.3265,-.8284;5.8887,-.0735,.9804;-3.6626,3.099,.5378;5.3797,1.7026,2.3001;-.4497,2.0445,-.6235;2.4449,.7652,.2156;-5.975,-2.0113,1.0704;-4.8892,-2.0538,-.8102;-6.1207,-3.2541,.5452;-5.4734,-3.2582,-.5722;.4135,1.1286,-1.3657;1.6182,1.6693,-.5295;.5345,2.4448,.2682;-1.8548,2.0085,-.5699;-2.501,.9183,-1.0467;-1.8296,-.3266,-1.5955;-4.0023,.8665,-1.0922;3.7874,.6657,.003;-2.5451,3.2742,-.0232;4.4848,-.4051,.8697;4.3864,-1.7769,.2384;-5.2122,-1.2812,.224;3.7869,-2.8315,.935;4.8938,-1.9989,-1.0499;3.6928,-4.0967,.3508;4.8049,-3.2638,-1.6285;6.1826,1.0082,1.7197;4.2027,-4.3146,-.9299;-6.5802,-1.6422,2.3423;2.0181,.2109,.9457;.4401,1.3322,-2.4384;2.273,2.3121,-1.1203;-1.8714,-.3293,-2.6914;-2.3795,-1.212,-1.2618;-4.3609,.1389,-1.8215;-4.4384,1.8426,-1.2845;4.0461,-.408,1.871;3.3967,-2.6655,1.9353;5.3538,-1.1788,-1.592;3.2261,-4.9096,.8986;5.2023,-3.4297,-2.6252;7.2704,1.1586,1.7255;4.1325,-5.2988,-1.3831;-5.8065,-1.4597,3.0914;-7.1881,-.7442,2.215;-7.2098,-2.472,2.6587; cefamandole-nafate 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 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 27 27 28 28 29 29 30 30 31 32 33 33 33 15 20 21 26 17 23 22 24 31 23 31 15 17 18 16 22 34 13 26 33 14 26 14 16 35 17 36 19 23 20 21 37 38 39 40 24 25 41 27 28 29 42 30 43 32 44 32 45 46 47 48 49 50 1.8346 1.8432 1.8702 1.7578 1.2099 1.2515 1.2251 1.4467 1.3428 1.2626 1.2098 1.4611 1.3871 1.4065 1.4339 1.3628 1.0112 1.357 1.3532 1.4561 1.3597 1.3307 1.2913 1.5629 1.0922 1.5531 1.0913 1.3542 1.5419 1.5171 1.5028 1.0967 1.0944 1.0908 1.0862 1.544 1.5133 1.0932 1.3989 1.4022 1.3967 1.0864 1.3938 1.0854 1.3956 1.0856 1.3982 1.0857 1.0982 1.0858 1.0923 1.0919 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 21 24 15 15 17 16 16 22 13 13 26 14 11 12 1 1 1 9 9 16 10 10 10 15 15 17 3 3 9 9 9 19 18 18 20 1 1 1 19 19 37 2 2 2 19 19 39 5 5 10 4 4 7 6 6 6 22 22 25 24 24 27 2 2 11 25 25 29 25 25 30 27 27 32 28 28 32 6 6 8 29 29 30 11 11 11 48 48 49 1 2 6 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 20 26 31 17 18 18 22 34 34 26 33 33 26 14 13 9 16 35 16 35 35 15 17 36 17 36 36 9 16 16 19 23 23 20 21 21 19 37 38 37 38 38 19 39 40 39 40 40 10 24 24 7 18 18 22 25 41 25 41 41 27 28 28 11 12 12 29 42 42 30 43 43 32 44 44 32 45 45 8 46 46 30 47 47 48 49 50 49 50 50 93.7203 100.7084 116.0493 95.0631 126.4104 133.7583 122.204 118.5189 119.2356 108.2102 121.7096 130.0798 105.8975 106.5014 111.3457 110.8489 116.9951 109.7012 88.0983 113.3537 116.2416 120.2828 116.7571 107.8624 84.8185 112.1289 113.7413 133.8782 134.8249 91.1897 118.9398 116.0924 124.8944 125.2247 121.0077 113.7593 116.4739 108.3986 105.3315 110.2825 109.3447 106.4669 112.8059 106.3741 102.8905 111.8131 112.0522 110.4279 123.8817 121.9943 114.0822 128.358 115.5302 116.099 108.8036 107.6231 108.6667 111.4115 109.5529 110.7055 120.2335 120.2154 119.551 122.7592 129.1878 108.0441 120.2323 119.8156 119.9517 120.1315 119.5152 120.3532 120.0434 119.7458 120.2101 120.1403 119.7626 120.0968 125.538 109.2751 125.1834 119.9002 120.0613 120.0385 110.3024 109.7575 107.5142 109.6929 109.7402 109.8041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 20 15 15 15 26 26 26 21 21 31 31 31 24 24 46 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 26 33 13 13 33 33 13 13 13 26 26 26 26 14 14 11 1 1 1 9 9 9 35 35 35 10 10 15 15 36 36 9 9 23 23 9 9 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 10 10 10 6 6 22 22 41 41 24 24 28 28 24 24 27 27 25 25 42 42 25 25 43 43 27 27 44 44 28 28 45 45 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 15 20 20 20 21 21 21 26 26 24 24 24 31 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 13 13 26 26 26 26 33 33 33 33 33 33 14 26 26 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 9 16 35 19 37 38 19 39 40 11 12 22 25 41 8 46 6 1 16 35 1 16 35 3 16 3 16 19 23 19 23 15 17 36 15 17 36 5 24 5 24 14 14 2 12 2 12 48 49 50 48 49 50 13 2 11 12 10 17 36 10 17 36 10 17 36 3 9 3 9 3 9 20 21 20 21 4 7 4 7 1 37 38 1 37 38 2 39 40 2 39 40 6 25 41 6 25 41 27 28 27 28 27 28 29 42 29 42 30 43 30 43 32 44 32 44 32 45 32 45 30 47 30 47 29 47 29 47 54.7562 153.6239 -71.1829 -44.9801 80.0337 -166.3288 -104.2299 18.7046 134.836 -170.6407 10.5757 69.902 -169.2475 -49.3209 0.8683 -179.7921 179.2373 111.0646 -7.1867 -125.0617 -47.0748 -165.3261 76.799 -169.2922 7.2299 -13.8048 162.7173 12.0433 -164.9938 -137.058 45.9048 121.5043 -138.283 -8.7733 -60.8587 39.354 168.8636 -0.0322 -177.7179 -177.6528 4.6615 -0.2354 179.9807 -178.9637 0.0448 0.7961 179.8046 113.0331 -125.9923 -6.5961 -66.6986 54.276 173.6722 -0.3147 179.0777 0.1535 0.3404 11.9826 -106.0864 140.3648 124.4854 6.4164 -107.1324 -120.3114 121.6197 8.0708 48.286 -128.1793 169.7078 -6.7576 -78.3716 105.163 2.7795 -176.1114 179.5351 0.6442 29.3395 -151.8522 -147.4991 31.3092 21.0702 -102.9826 140.2721 -159.9684 75.9787 -40.7665 -82.1232 158.0294 33.4358 98.8667 -20.9807 -145.5743 25.2389 -93.2541 143.9066 -157.0265 84.4804 -38.3588 118.9124 -61.1884 -121.8893 58.0099 0.287 -179.8138 179.8211 -0.398 -0.0788 179.7022 179.8533 -0.2398 -0.2468 179.6601 0.2829 179.9897 -179.4978 0.209 0.3689 -179.8268 -179.5371 0.2672 -0.1613 179.8083 -179.8668 0.1028 -0.1644 179.866 -179.968 0.0624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00179 0.00220 0.00277 0.00310 0.00390 0.00436 0.00558 0.00613 0.00679 0.00777 0.00860 0.00947 0.01133 0.01427 0.01474 0.01615 0.01743 0.01778 0.02001 0.02103 0.02164 0.02351 0.02382 0.02538 0.02676 0.02721 0.02828 0.02841 0.03120 0.03245 0.03599 0.04170 0.04249 0.04767 0.04851 0.05163 0.05306 0.05531 0.05567 0.05660 0.06037 0.06057 0.06120 0.06813 0.07092 0.07127 0.07246 0.07354 0.07640 0.08847 0.09316 0.09776 0.10892 0.10905 0.11470 0.11989 0.12137 0.12382 0.12599 0.12854 0.13203 0.13468 0.13984 0.14307 0.15217 0.15963 0.16106 0.16650 0.16742 0.17002 0.17412 0.17610 0.17713 0.17995 0.18633 0.18768 0.18853 0.18981 0.19255 0.19388 0.19495 0.19575 0.19994 0.20411 0.20517 0.21462 0.21781 0.22142 0.22548 0.23374 0.23953 0.24234 0.24669 0.26407 0.26844 0.28264 0.28975 0.30607 0.31389 0.31644 0.32165 0.32829 0.33022 0.33433 0.33653 0.34092 0.34199 0.34230 0.34378 0.34529 0.34593 0.34872 0.35455 0.35680 0.35794 0.35850 0.36069 0.36119 0.36275 0.36444 0.36992 0.37346 0.37578 0.38635 0.41749 0.42007 0.42012 0.43422 0.44893 0.45965 0.46926 0.46953 0.47055 0.47130 0.51066 0.56383 0.58166 0.60466 0.64328 0.76159 0.82017 0.85758 0.88705 Angle between quadratic step and forces= 77.30 degrees. 1 2 0.00000584 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.46685 3.48317 3.53413 3.32181 2.28640 2.36508 2.31502 2.73385 2.53744 2.38601 2.28626 2.76099 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1.85658 1.79578 1.95151 1.95568 1.92733 2.16214 2.12920 1.99111 2.24027 2.01638 2.02631 1.89898 1.87838 1.89659 1.94450 1.91206 1.93218 2.09847 2.09815 2.08656 2.14255 2.25475 1.88573 2.09845 2.09118 2.09355 2.09669 2.08593 2.10056 2.09515 2.08996 2.09806 2.09684 2.09025 2.09608 2.19105 1.90721 2.18486 2.09265 2.09547 2.09507 1.92514 1.91563 1.87648 1.91450 1.91533 1.91644 0.95568 2.68124 -1.24238 -0.78505 1.39685 -2.90298 -1.81916 0.32646 2.35333 -2.97825 0.18458 1.22002 -2.95393 -0.86081 0.01516 -3.13796 3.12828 1.93844 -0.12543 -2.18274 -0.82161 -2.88548 1.34040 -2.95471 0.12619 -0.24094 2.83995 0.21020 -2.87969 -2.39211 0.80119 2.12065 -2.41349 -0.15313 -1.06219 0.68686 2.94723 -0.00056 -3.10176 -3.10063 0.08136 -0.00411 3.14126 -3.12350 0.00078 0.01389 3.13818 1.97280 -2.19898 -0.11512 -1.16411 0.94730 3.03115 -0.00549 3.12549 0.00268 0.00594 0.20914 -1.85156 2.44983 2.17268 0.11199 -1.86981 -2.09983 2.12266 0.14086 0.84275 -2.23715 2.96196 -0.11794 -1.36784 1.83544 0.04851 -3.07372 3.13348 0.01124 0.51207 -2.65032 -2.57435 0.54644 0.36774 -1.79739 2.44821 -2.79198 1.32608 -0.71151 -1.43332 2.75814 0.58357 1.72555 -0.36618 -2.54075 0.44050 -1.62759 2.51164 -2.74063 1.47446 -0.66949 2.07541 -1.06794 -2.12737 1.01246 0.00501 -3.13835 3.13847 -0.00695 -0.00138 3.13639 3.13903 -0.00419 -0.00431 3.13566 0.00494 3.14141 -3.13283 0.00365 0.00644 -3.13857 -3.13351 0.00466 -0.00282 3.13825 -3.13927 0.00179 -0.00287 3.13925 -3.14103 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000029 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.657835e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 18 18 19 19 20 20 21 21 22 24 24 25 25 27 27 28 28 29 29 30 30 31 32 33 33 33 15 20 21 26 17 23 22 24 31 23 31 15 17 18 16 22 34 13 26 33 14 26 14 16 35 17 36 19 23 20 21 37 38 39 40 24 25 41 27 28 29 42 30 43 32 44 32 45 46 47 48 49 50 1.8346 1.8432 1.8702 1.7578 1.2099 1.2515 1.2251 1.4467 1.3428 1.2626 1.2098 1.4611 1.3871 1.4065 1.4339 1.3628 1.0112 1.357 1.3532 1.4561 1.3597 1.3307 1.2913 1.5629 1.0922 1.5531 1.0913 1.3542 1.5419 1.5171 1.5028 1.0967 1.0944 1.0908 1.0862 1.544 1.5133 1.0932 1.3989 1.4022 1.3967 1.0864 1.3938 1.0854 1.3956 1.0856 1.3982 1.0857 1.0982 1.0858 1.0923 1.0919 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 21 24 15 15 17 16 16 22 13 13 26 14 11 12 1 1 1 9 9 16 10 10 10 15 15 17 3 3 9 9 9 19 18 18 20 1 1 1 19 19 37 2 2 2 19 19 39 5 5 10 4 4 7 6 6 6 22 22 25 24 24 27 2 2 11 25 25 29 25 25 30 27 27 32 28 28 32 6 6 8 29 29 30 11 11 11 48 48 49 1 2 6 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 20 26 31 17 18 18 22 34 34 26 33 33 26 14 13 9 16 35 16 35 35 15 17 36 17 36 36 9 16 16 19 23 23 20 21 21 19 37 38 37 38 38 19 39 40 39 40 40 10 24 24 7 18 18 22 25 41 25 41 41 27 28 28 11 12 12 29 42 42 30 43 43 32 44 44 32 45 45 8 46 46 30 47 47 48 49 50 49 50 50 93.7203 100.7084 116.0493 95.0631 126.4104 133.7583 122.204 118.5189 119.2356 108.2102 121.7096 130.0798 105.8975 106.5014 111.3457 110.8489 116.9951 109.7012 88.0983 113.3537 116.2416 120.2828 116.7571 107.8624 84.8185 112.1289 113.7413 133.8782 134.8249 91.1897 118.9398 116.0924 124.8944 125.2247 121.0077 113.7593 116.4739 108.3986 105.3315 110.2825 109.3447 106.4669 112.8059 106.3741 102.8905 111.8131 112.0522 110.4279 123.8817 121.9943 114.0822 128.358 115.5302 116.099 108.8036 107.6231 108.6667 111.4115 109.5529 110.7055 120.2335 120.2154 119.551 122.7592 129.1878 108.0441 120.2323 119.8156 119.9517 120.1315 119.5152 120.3532 120.0434 119.7458 120.2101 120.1403 119.7626 120.0968 125.538 109.2751 125.1834 119.9002 120.0613 120.0385 110.3024 109.7575 107.5142 109.6929 109.7402 109.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 15 26 26 26 21 21 31 31 31 24 24 46 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 26 33 13 13 33 33 13 13 13 26 26 26 26 14 14 11 1 1 1 9 9 9 35 35 35 10 10 15 15 36 36 9 9 23 23 9 9 19 19 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 10 10 10 6 6 22 22 41 41 24 24 28 28 24 24 27 27 25 25 42 42 25 25 43 43 27 27 44 44 28 28 45 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 15 20 20 20 21 21 21 26 26 24 24 24 31 31 31 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 13 13 26 26 26 26 33 33 33 33 33 33 14 26 26 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 23 23 23 23 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 9 16 35 19 37 38 19 39 40 11 12 22 25 41 8 46 6 1 16 35 1 16 35 3 16 3 16 19 23 19 23 15 17 36 15 17 36 5 24 5 24 14 14 2 12 2 12 48 49 50 48 49 50 13 2 11 12 10 17 36 10 17 36 10 17 36 3 9 3 9 3 9 20 21 20 21 4 7 4 7 1 37 38 1 37 38 2 39 40 2 39 40 6 25 41 6 25 41 27 28 27 28 27 28 29 42 29 42 30 43 30 43 32 44 32 44 32 45 32 45 30 47 30 47 29 47 29 54.7562 153.6239 -71.1829 -44.9801 80.0337 -166.3288 -104.2299 18.7046 134.836 -170.6407 10.5757 69.902 -169.2475 -49.3209 0.8683 -179.7921 179.2373 111.0646 -7.1867 -125.0617 -47.0748 -165.3261 76.799 -169.2922 7.2299 -13.8048 162.7173 12.0433 -164.9938 -137.058 45.9048 121.5043 -138.283 -8.7733 -60.8587 39.354 168.8636 -0.0322 -177.7179 -177.6528 4.6615 -0.2354 179.9807 -178.9637 0.0448 0.7961 179.8046 113.0331 -125.9923 -6.5961 -66.6986 54.276 173.6722 -0.3147 179.0777 0.1535 0.3404 11.9826 -106.0864 140.3648 124.4854 6.4164 -107.1324 -120.3114 121.6197 8.0708 48.286 -128.1793 169.7078 -6.7576 -78.3716 105.163 2.7795 -176.1114 179.5351 0.6442 29.3395 -151.8522 -147.4991 31.3092 21.0702 -102.9826 140.2721 -159.9684 75.9787 -40.7665 -82.1232 158.0294 33.4358 98.8667 -20.9807 -145.5743 25.2389 -93.2541 143.9066 -157.0265 84.4804 -38.3588 118.9124 -61.1884 -121.8893 58.0099 0.287 -179.8138 179.8211 -0.398 -0.0788 179.7022 179.8533 -0.2398 -0.2468 179.6601 0.2829 179.9897 -179.4978 0.209 0.3689 -179.8268 -179.5371 0.2672 -0.1613 179.8083 -179.8668 0.1028 -0.1644 179.866 -179.968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 50 50 50 1.00e+00 60 F 0.000000 5.052388 0.000000 4.436561 5.981898 0.000000 5.365501 4.927708 3.150082 0.000000 4.890190 9.309563 4.753405 7.041426 0.000000 6.340555 10.668399 6.231366 9.063685 2.730096 0.000000 5.404479 2.926578 4.256254 2.263155 8.365534 10.074092 0.000000 6.828904 10.374784 5.145771 8.172675 3.300384 2.270501 9.317681 0.000000 2.721819 4.765495 2.390531 2.770063 4.904925 6.872670 3.575385 6.530480 0.000000 3.157847 7.223593 3.197802 5.673211 2.284624 3.625974 6.546170 3.719808 3.274092 0.000000 6.424963 2.737782 8.262495 7.644782 11.061004 12.021208 5.634403 12.009762 7.060271 8.906999 0.000000 5.023741 2.795848 7.755582 7.077146 9.883252 11.103576 5.465630 11.368126 6.044762 7.923875 2.171985 0.000000 6.786331 3.886138 9.214436 8.713178 11.554764 12.431061 6.812076 12.645501 7.848613 9.467508 1.357046 2.189615 0.000000 6.024803 3.879021 8.927395 8.398150 10.887173 11.901664 6.702693 12.273957 7.304703 8.916756 2.122403 1.359668 1.291328 0.000000 1.834579 5.566890 3.304177 4.146562 4.025472 6.076718 4.911239 6.199257 1.461052 2.599834 7.523724 6.209226 8.096629 7.384423 0.000000 2.900255 6.595638 2.554514 4.459003 2.816800 4.853265 5.574051 4.707138 2.103777 1.433918 8.588558 7.502401 9.235030 8.635589 1.562934 0.000000 3.398958 5.688407 1.209912 3.153165 4.168965 5.959566 4.256296 5.306218 1.387144 2.544341 7.929292 7.128549 8.766172 8.326203 2.101561 1.553142 0.000000 3.205148 3.511163 3.209747 2.367935 6.295194 8.166937 2.384211 7.788983 1.406512 4.544243 5.985503 5.076211 6.865642 6.390123 2.559783 3.489713 2.569277 0.000000 2.862182 2.816887 4.397357 3.575083 6.914597 8.687931 2.935247 8.597852 2.378084 5.106812 5.013310 3.819988 5.748469 5.148158 2.939472 4.218967 3.643318 1.354154 0.000000 1.843212 3.701025 5.053307 4.875631 6.488817 8.140701 4.432302 8.442011 2.910411 4.769024 5.208587 3.600107 5.618382 4.787376 2.683641 4.123974 4.091787 2.550513 1.517081 0.000000 4.188904 1.870183 5.578525 4.144658 8.417043 10.149389 2.785050 10.011434 3.771989 6.579290 4.104915 3.064991 4.914048 4.410004 4.431999 5.705339 4.992389 2.487757 1.502821 2.529255 0.000000 4.218250 8.570366 4.261102 6.806266 1.225054 2.432482 7.855530 2.981154 4.499643 1.362824 10.178875 9.129042 10.669080 10.074235 3.670257 2.448737 3.717130 5.827976 6.380456 5.923726 7.868852 0.000000 4.721288 3.684605 3.347369 1.251548 7.255974 9.129225 1.262620 8.406580 2.502656 5.590393 6.395070 5.873801 7.465026 7.179784 3.893468 4.490557 3.202594 1.541872 2.569041 3.993677 3.010515 6.848760 0.000000 4.971220 9.285265 5.294202 8.059297 2.426771 1.446693 8.875204 2.699795 5.707880 2.441027 10.584333 9.665007 10.986374 10.458787 4.891311 3.805071 4.908038 6.934577 7.363871 6.779064 8.803247 1.544040 7.984624 0.000000 4.803161 9.404914 6.296778 8.812017 3.281588 2.389302 9.415454 4.164603 6.223660 3.198762 10.397407 9.338782 10.614931 10.003382 5.176777 4.486538 5.714981 7.344049 7.506844 6.641211 8.895412 2.525925 8.580671 1.513336 0.000000 5.333396 1.757826 7.288688 6.530272 10.013246 11.191998 4.656899 11.198345 5.870286 7.925915 1.353218 1.330702 2.195569 2.147247 6.323244 7.478535 6.849099 4.767149 3.715288 3.957776 2.794499 9.210460 5.284593 9.757963 9.611462 0.000000 4.894496 9.141804 6.764377 9.251174 4.557603 3.467861 9.530179 4.995851 6.644805 3.905746 9.797233 8.883975 9.924324 9.391867 5.688205 5.206314 6.233986 7.584153 7.584643 6.650081 8.857569 3.619243 8.848303 2.525684 1.398910 9.159347 0.000000 5.166660 10.072718 7.100358 9.358446 3.369363 2.969632 10.085661 5.015888 6.714401 3.903618 11.073649 9.786032 11.199963 10.454306 5.472996 4.945262 6.362936 7.863349 7.949406 6.949699 9.346225 3.071226 9.175844 2.528305 1.402241 10.211229 2.420362 0.000000 5.332562 9.571029 7.904593 10.162783 5.594504 4.626489 10.291484 6.346422 7.471506 5.021289 9.916251 8.897807 9.851534 9.250594 6.403412 6.190771 7.264490 8.300396 8.091133 6.964095 9.269808 4.775985 9.663385 3.811149 2.423911 9.340337 1.396715 2.793779 0.000000 5.587737 10.467620 8.194770 10.263250 4.677192 4.261269 10.810983 6.358365 7.536506 5.020250 11.183007 9.803549 11.139813 10.332483 6.216674 5.974817 7.377147 8.559767 8.438341 7.255749 9.742391 4.374684 9.967216 3.809964 2.423056 10.378158 2.791882 1.393807 2.418305 0.000000 7.052000 11.023705 6.040631 8.986232 3.127051 1.342753 10.133913 1.209839 7.110017 4.036278 12.543751 11.762647 13.073575 12.622096 6.543423 5.131262 6.005992 8.416766 9.114101 8.773105 10.566861 2.966684 9.183965 2.366861 3.630011 11.718394 4.593285 4.286457 5.842325 5.599788 0.000000 5.664934 10.229118 8.556318 10.639498 5.645408 4.947605 10.907796 6.930015 7.885271 5.496071 10.625085 9.369549 10.482110 9.740196 6.646600 6.530534 7.783427 8.763872 8.505166 7.262034 9.705304 5.083941 10.195392 4.313135 2.799800 9.958646 2.418749 2.419674 1.395606 1.398218 6.266777 0.000000 7.414010 3.262351 8.597863 8.001947 11.806261 12.640738 5.852158 12.418887 7.744060 9.579734 1.456116 3.601022 2.457457 3.511561 8.386792 9.296627 8.463096 6.643692 5.889084 6.309118 4.973434 10.875905 6.785911 11.230935 11.167433 2.547318 10.529587 11.970223 10.748238 12.166280 13.049945 11.581062 0.000000 3.032741 6.793026 3.256257 5.837145 3.171139 3.881189 6.385729 3.919203 3.451750 1.011212 8.297149 7.478099 8.854754 8.394113 2.959624 2.112644 2.765934 4.530715 4.989259 4.642330 6.389645 2.055718 5.580783 2.543640 3.171863 7.417863 3.519272 4.139459 4.659820 5.144571 4.310217 5.363885 8.905873 0.000000 2.430977 6.071851 4.125296 4.434980 4.272885 6.584154 5.367646 6.854972 2.143082 3.374101 8.040194 6.520540 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4.981964 4.919826 3.335581 2.144572 1.094400 2.642416 6.569343 4.657015 7.232843 6.953250 3.199506 6.743423 7.318797 6.913362 7.480690 9.334260 7.284402 5.551640 5.122179 3.975905 5.838267 1.755252 0.000000 4.405883 2.416106 6.501246 5.118461 8.894647 10.627708 3.849175 10.691649 4.512546 7.131653 3.948682 2.471796 4.495613 3.786716 4.897108 6.305572 5.800707 3.367862 2.160213 2.583576 1.090788 8.366608 4.044857 9.262002 9.188481 2.631691 9.099879 9.529614 9.355210 9.778930 11.156154 9.693508 5.043325 6.953649 4.985359 7.015873 2.678328 2.462499 0.000000 5.003939 2.363003 5.730537 3.701848 8.863221 10.744713 2.345522 10.452953 4.048084 7.126770 4.770665 3.950905 5.670413 5.253269 4.904791 6.105906 5.244325 2.685765 2.159644 3.406954 1.086204 8.408687 2.687949 9.450724 9.659019 3.554245 9.717441 10.094579 10.201195 10.565605 11.069169 10.616290 5.466693 7.022958 5.038998 6.729788 3.644970 3.683718 1.787939 0.000000 5.079372 8.941227 4.991685 7.919355 3.227792 2.073710 8.573195 2.533244 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13.635201 12.829852 14.148800 13.681860 7.521545 6.106855 7.010776 9.447759 10.159958 9.800278 11.623199 3.916812 10.192066 3.307108 4.375627 12.807203 5.355465 4.829158 6.504445 6.073324 1.098204 6.813110 14.144434 5.393842 8.001343 5.865411 10.261342 10.376195 12.202766 12.108841 3.587774 5.447363 4.488071 7.339156 6.652651 0.000000 6.310102 10.730687 9.510666 11.454950 6.653779 5.997842 11.617957 8.008810 8.688926 6.494301 10.908170 9.604615 10.631446 9.853650 7.425845 7.456885 8.696910 9.481873 9.097762 7.766290 10.211284 6.133162 10.951543 5.398918 3.885582 10.297933 3.403006 3.402999 2.155173 2.157281 7.321770 1.085783 11.916841 6.344380 7.662796 7.839203 7.902774 7.689141 10.094451 11.156552 5.875071 4.299634 4.302323 2.485767 2.486198 7.823588 0.000000 7.131492 3.311813 7.997733 7.725065 11.280936 11.964725 5.647902 11.651492 7.400994 9.016994 2.101662 4.051761 3.130797 4.094827 8.077924 8.833329 7.963868 6.407010 5.805588 6.250279 5.115526 10.300369 6.538114 10.581087 10.589424 2.933735 9.928019 11.486361 10.232336 11.753069 12.317071 11.158231 1.092254 8.283627 8.797358 9.861163 7.085414 5.545811 5.364856 5.650217 9.983392 9.353628 12.106452 9.914525 12.559988 13.406240 11.556086 0.000000 7.832025 3.153858 8.660329 7.711330 12.156864 13.152077 5.478410 12.804111 7.825620 9.953489 2.094589 4.018944 3.197967 4.126619 8.608920 9.534631 8.578968 6.616518 5.947413 6.588448 4.866368 11.284628 6.535677 11.755132 11.787452 2.855968 11.244874 12.578002 11.537265 12.843465 13.494185 12.344642 1.091856 9.342250 9.173657 10.487051 7.246545 5.952306 5.006653 5.147726 11.244490 10.761487 13.114243 11.293333 13.570612 14.591468 12.721909 1.785754 0.000000 8.258547 4.315123 9.620869 9.090043 12.701523 13.421558 6.936631 13.268407 8.767524 10.471915 2.063823 4.194391 2.502883 3.751190 9.342039 10.259042 9.479583 7.692528 6.884483 7.186535 5.958390 11.740299 7.872128 12.009830 11.866441 3.366818 11.136747 12.667774 11.261920 12.781217 13.868981 12.104454 1.088591 9.761400 9.948510 11.273451 7.855707 6.347363 5.916489 6.468740 11.470565 10.632904 13.326083 10.860319 13.523863 14.957551 12.368216 1.783604 1.783978 0.000000 0.1706929 0.0585307 0.0482113 1 -2310.62131087 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.85D-14 1.00D-09 XBig12= 3.19D+02 6.29D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.85D-14 1.00D-09 XBig12= 5.95D+01 1.29D+00. 150 vectors produced by pass 2 Test12= 5.85D-14 1.00D-09 XBig12= 5.99D-01 1.18D-01. 150 vectors produced by pass 3 Test12= 5.85D-14 1.00D-09 XBig12= 3.92D-03 8.13D-03. 150 vectors produced by pass 4 Test12= 5.85D-14 1.00D-09 XBig12= 9.92D-06 4.44D-04. 135 vectors produced by pass 5 Test12= 5.85D-14 1.00D-09 XBig12= 1.38D-08 8.34D-06. 45 vectors produced by pass 6 Test12= 5.85D-14 1.00D-09 XBig12= 1.40D-11 2.43D-07. 3 vectors produced by pass 7 Test12= 5.85D-14 1.00D-09 XBig12= 1.50D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 933 with 153 vectors. Isotropic polarizability for W= 0.000000 375.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT42954.400S 2018-04-13T15:49:09.000 -19.13770 -19.07076 -19.06702 -14.43954 -14.40594 -14.39570 -14.38386 -14.38108 -14.36076 -10.32806 -10.30992 -10.30280 -10.28864 -10.27252 -10.26302 -10.25907 -10.25170 -10.23990 -10.22411 -10.22369 -10.22278 -10.21136 -10.20573 -10.20033 -10.19821 -10.19753 -10.19693 -10.19669 -7.96369 -7.94365 -5.92916 -5.92459 -5.91874 -5.90839 -5.90558 -5.89823 -1.13681 -1.12013 -1.05885 -1.05284 -1.03193 -1.00430 -0.98467 -0.95302 -0.94188 -0.91537 -0.89859 -0.86638 -0.83792 -0.80511 -0.79304 -0.78673 -0.75219 -0.75217 -0.73305 -0.71888 -0.69037 -0.67926 -0.65595 -0.63485 -0.62170 -0.61395 -0.60748 -0.60601 -0.59683 -0.57413 -0.55332 -0.54240 -0.52830 -0.52274 -0.51406 -0.51052 -0.50573 -0.49603 -0.48479 -0.47809 -0.47251 -0.46453 -0.45723 -0.45451 -0.44909 -0.44741 -0.43883 -0.43433 -0.43311 -0.43053 -0.42625 -0.42541 -0.41683 -0.40858 -0.40648 -0.40209 -0.39446 -0.38667 -0.38124 -0.37814 -0.37729 -0.37192 -0.36931 -0.36287 -0.35447 -0.35230 -0.34634 -0.33762 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2.57460 2.58331 2.59273 2.59526 2.60361 2.61437 2.61658 2.61992 2.62966 2.63751 2.64456 2.65110 2.66713 2.66861 2.67566 2.67714 2.70162 2.71664 2.71789 2.72091 2.73157 2.73954 2.74696 2.75033 2.75746 2.78055 2.79132 2.79958 2.80899 2.82289 2.84050 2.85475 2.86014 2.87310 2.88064 2.88649 2.91980 2.92889 2.94134 2.95840 2.96555 2.97968 2.98336 3.00675 3.01824 3.01853 3.05216 3.06068 3.08108 3.10481 3.11843 3.13297 3.16485 3.18816 3.21261 3.22478 3.23642 3.24873 3.27162 3.29598 3.31608 3.33916 3.35439 3.38715 3.39923 3.41497 3.43136 3.44577 3.45619 3.45950 3.47738 3.50598 3.51982 3.52195 3.69888 3.87950 3.88960 3.89219 3.92866 3.96522 4.00399 4.01894 4.11528 4.11803 4.12913 4.13733 4.15010 4.18682 4.19729 4.23269 4.24322 4.28319 4.31474 4.37011 4.39178 4.40667 4.45667 4.46120 4.48959 4.49952 4.52226 4.54506 4.61842 4.67540 4.71865 4.84343 4.95102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.066058 0.171378 -0.506510 -0.630773 -0.552024 -0.433212 -0.622920 -0.466000 -0.485806 -0.515878 -0.296558 -0.379973 -0.089849 -0.131259 -0.064522 -0.060134 0.577530 0.215856 0.054347 -0.403542 -0.372733 0.616410 0.491927 0.013193 0.100457 0.311123 -0.129770 -0.111239 -0.101469 -0.099724 0.463102 -0.092095 -0.189404 0.302540 0.167860 0.175905 0.166712 0.168448 0.161351 0.169887 0.145792 0.112370 0.112152 0.111069 0.110604 0.133064 0.109786 0.170030 0.169080 0.167365 -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 30 31 32 33 S S O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C 0.066058 0.171378 -0.506510 -0.630773 -0.552024 -0.433212 -0.622920 -0.466000 -0.485806 -0.213338 -0.296558 -0.379973 -0.089849 -0.131259 0.103338 0.115771 0.577530 0.215856 0.054347 -0.068382 -0.041495 0.616410 0.491927 0.158985 0.100457 0.311123 -0.017400 0.000913 0.009601 0.010880 0.596166 0.017692 0.317071 -1.00000 382.538 66.981 429.043 -36.976 38.154 315.740 417.912 81.400 510.894 -54.497 48.224 408.677 -0.0018 0.0006 0.0012 0.8895 4.5769 8.8696 9.5537 14.0140 21.3769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6726 13.9408 21.1230 24.9025 29.4434 35.0621 38.8922 46.6061 61.0625 67.2784 82.6923 88.6027 90.6102 101.1383 113.5349 121.5431 124.6539 149.1741 153.1912 155.4345 187.9689 212.5247 224.0941 228.1336 237.9824 248.7916 267.8638 274.0922 292.0450 313.3074 342.9152 346.1083 367.2410 375.4721 413.7731 416.9662 435.5456 443.2658 466.9584 478.7393 493.8221 498.6314 528.6052 542.4781 586.5569 591.7133 609.8856 630.2133 664.0176 690.9125 694.0558 710.5937 712.0221 719.2275 727.0196 738.7465 750.4679 753.6490 774.9143 783.8543 798.4812 812.6338 833.2492 864.9649 870.4093 898.5339 905.8743 927.7129 940.6101 946.0536 984.9258 991.9052 996.4532 1008.9115 1013.6110 1015.8636 1020.4374 1040.8973 1050.8441 1054.8943 1071.4065 1108.2125 1110.3191 1123.1835 1151.7673 1164.7079 1175.6589 1184.2059 1184.8786 1190.9308 1205.2295 1206.1199 1212.8668 1214.5092 1245.5520 1249.2456 1265.2040 1267.1279 1281.6667 1292.3503 1301.7837 1315.3676 1338.5562 1345.4732 1361.5300 1369.5555 1372.2476 1388.2000 1396.5332 1411.8754 1432.4123 1434.8806 1459.7067 1463.4336 1481.4527 1488.5767 1495.6603 1509.7085 1537.5141 1557.4916 1639.6570 1657.4787 1673.2325 1709.7214 1763.3346 1793.7096 1843.6017 3044.6863 3076.5975 3086.2994 3098.5481 3103.5588 3104.0495 3114.6342 3134.9979 3153.2612 3185.0048 3190.5371 3191.6570 3199.0541 3199.1519 3207.4526 3214.0075 3623.2764 6.5850 8.6277 5.3762 7.6014 6.0636 5.0736 8.5389 8.1717 8.5353 7.8849 8.0862 2.8119 2.4986 3.0729 8.6492 8.3806 8.3625 8.7548 5.1241 5.0167 4.4259 4.8592 7.4148 4.7423 4.8120 6.0347 8.9466 7.4361 7.9615 6.9224 4.7194 4.9268 3.2819 5.8322 7.3563 2.9447 6.4937 5.1938 6.5188 1.7065 6.9567 4.5696 2.4578 5.7639 5.5862 7.3371 4.4858 6.4133 6.0908 5.9618 11.0017 4.6342 2.5946 3.3904 11.9638 5.6875 4.5346 3.4060 3.7453 5.6252 9.7998 6.5448 6.3989 1.2475 2.1536 1.9382 4.6219 3.3994 1.6119 3.4355 1.3597 3.9391 4.0962 2.0014 2.2803 5.9615 4.5302 1.6371 4.2930 2.1644 5.6199 11.7320 1.5903 3.4449 1.3129 1.7423 2.4232 3.9332 1.1026 5.3689 1.1265 1.1798 2.0478 1.8828 1.7129 1.5370 4.1120 1.4197 1.2288 2.0113 1.3191 2.2912 11.0849 1.6025 3.2795 3.4751 1.9430 1.7741 2.7973 1.1513 4.2998 2.4867 1.1535 1.0928 1.3552 1.3314 2.2105 1.1745 2.2304 1.8957 5.6511 5.6120 8.5398 12.0264 9.7836 9.1702 12.9101 1.0646 1.0330 1.0923 1.0856 1.0923 1.0944 1.0626 1.0845 1.1069 1.0866 1.0881 1.1045 1.1050 1.0913 1.0945 1.0982 1.0783 0.0003 0.0010 0.0014 0.0028 0.0031 0.0037 0.0076 0.0105 0.0188 0.0210 0.0326 0.0130 0.0121 0.0185 0.0657 0.0729 0.0766 0.1148 0.0708 0.0714 0.0921 0.1293 0.2194 0.1454 0.1606 0.2201 0.3782 0.3291 0.4001 0.4004 0.3270 0.3477 0.2608 0.4844 0.7421 0.3016 0.7258 0.6013 0.8375 0.2304 0.9995 0.6694 0.4046 0.9994 1.1324 1.5136 0.9831 1.5007 1.5823 1.6768 3.1225 1.3787 0.7750 1.0333 3.7257 1.8288 1.5047 1.1398 1.3251 2.0364 3.6812 2.5465 2.6176 0.5499 0.9613 0.9220 2.2347 1.7238 0.8402 1.8117 0.7771 2.2834 2.3963 1.2003 1.3804 3.6247 2.7793 1.0450 2.7931 1.4191 3.8009 8.4892 1.1551 2.5605 1.0261 1.3925 1.9733 3.2498 0.9120 4.4865 0.9641 1.0112 1.7748 1.6363 1.5657 1.4133 3.8781 1.3431 1.1893 1.9792 1.3171 2.3356 11.7019 1.7092 3.5819 3.8404 2.1557 2.0143 3.2144 1.3521 5.1980 3.0165 1.4481 1.3789 1.7524 1.7381 2.9134 1.5772 3.1065 2.7093 8.9514 9.0837 14.0868 20.7126 17.9233 17.3834 25.8532 5.8148 5.7611 6.1302 6.1408 6.1988 6.2125 6.0732 6.2802 6.4845 6.4943 6.5257 6.6289 6.6630 6.5805 6.6344 6.6840 8.3403 0.2121 0.8835 5.5280 4.5841 3.4563 2.4709 11.9694 10.6031 1.1084 3.5792 5.2620 9.1341 5.3845 0.6559 5.7450 3.5931 3.8919 2.3975 7.0085 2.1485 3.3622 0.8170 17.4548 19.3729 25.4136 10.4585 1.1434 6.2453 8.2295 3.7061 12.6327 15.7018 11.0311 15.0662 4.2920 0.7192 34.3025 10.4509 12.4972 128.1773 10.2098 48.0322 14.5991 1.4969 13.3959 9.1414 7.5031 0.3691 50.9959 15.8276 3.2170 18.3646 27.3729 11.4597 5.2700 25.5779 87.9115 18.7823 32.2452 31.1050 32.6597 31.5086 8.4642 0.0654 12.4833 10.0754 18.7513 0.7274 5.7120 28.3633 0.2529 33.0455 15.4815 17.5498 25.9965 19.6346 16.2021 1.1958 13.8140 3.8291 125.0148 12.1100 5.1830 177.5319 0.7027 28.4368 57.7251 106.5291 3.9913 586.5624 8.4481 30.9100 24.3358 62.6950 81.7469 114.5479 5.2487 21.0755 115.2331 8.0117 28.8712 94.2370 78.1109 95.6988 11.3658 343.7321 47.2333 115.2256 287.6897 6.3325 43.6563 52.2834 15.8140 10.1798 34.0916 14.2519 10.0151 75.0638 18.1266 498.5725 2.2237 0.5783 221.5173 635.1067 485.7820 399.1569 1156.3224 26.8417 19.8834 74.8425 11.0723 18.9377 19.2163 9.6060 16.6640 7.8617 4.7698 2.1659 1.7572 0.7882 24.8187 31.2739 15.6975 62.5863 -0.04 -0.05 0.02 -0.03 0.04 0.01 0.02 -0.02 -0.04 0.03 -0.01 -0.05 0.00 -0.01 0.03 -0.02 0.03 0.09 0.01 0.02 -0.03 -0.16 -0.01 0.09 -0.00 -0.04 -0.02 -0.01 -0.06 -0.02 -0.08 0.07 0.04 -0.08 0.02 0.04 -0.10 0.07 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