Gaussian 16 GINC-ART GMALLOCI cefamandole opt6-31G** ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 444.3597999999997 -1 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;12;13;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8318,.2162,1.352;-3.6304,.9342,-.2773;.7253,-3.5768,-1.3341;-2.7947,-3.4745,.0008;4.7254,-1.5133,1.0631;-2.3847,-2.1793,-1.8388;6.2764,-.4824,-.9692;-.0465,-2.0545,.2931;2.8736,-1.3413,-.3266;-6.0581,2.0766,-.7339;-6.0547,.711,.9507;-7.3131,2.0938,-.2636;-7.3051,1.2564,.7663;.8833,-1.5898,1.3062;1.994,-2.2231,.44;.8269,-2.8186,-.3981;-1.3557,-1.6967,.249;-1.8281,-.6524,.9704;-.9358,.2654,1.8032;-3.2802,-.2442,1.038;4.184,-1.0584,.0576;-2.2234,-2.4527,-.6665;4.9012,-.1329,-.9152;4.7815,1.3144,-.4993;-5.3471,1.2404,.0198;3.7139,2.0669,-.9614;5.7411,1.8616,.3369;3.6031,3.4032,-.5773;5.6301,3.198,.7211;4.5611,3.9687,.264;-5.6953,2.884,-1.8711;6.6197,-.5696,-.0769;2.5553,-.8988,-1.1769;.8117,-1.9816,2.3208;2.8272,-2.7711,.8801;-1.0575,-.1445,2.8058;-1.3354,1.2512,1.5653;-3.3647,.2498,2.0059;-3.8185,-1.1735,.8516;4.4964,-.2625,-1.9189;2.9713,1.6138,-1.6182;6.5718,1.2492,.6876;2.7679,4.0056,-.9346;6.3787,3.6401,1.3785;4.4744,5.0129,.5643;-5.4288,2.2363,-2.7064;-6.5392,3.5132,-2.154;-4.8434,3.5132,-1.6131; g16 Output=mol.log NProcShared=8 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 opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 14 19 20 25 16 22 21 22 23 32 14 16 17 15 21 33 12 25 31 13 25 13 15 34 16 35 18 22 19 20 36 37 38 39 23 24 40 26 27 28 41 29 42 30 43 30 44 45 46 47 48 1.8073 1.8249 1.8004 1.7689 1.2088 1.3475 1.2293 1.2145 1.4199 0.96 1.4515 1.3507 1.3579 1.4625 1.3946 1.01 1.3403 1.3315 1.4411 1.3766 1.2836 1.3274 1.5444 1.09 1.5554 1.09 1.3543 1.4706 1.5271 1.5099 1.09 1.09 1.09 1.09 1.5223 1.5106 1.09 1.3855 1.3855 1.3948 1.09 1.395 1.09 1.3948 1.09 1.3949 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 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 14 20 23 14 14 16 15 15 21 12 12 25 13 10 11 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 36 2 2 2 18 18 38 5 5 9 4 4 6 7 7 7 21 21 24 23 23 26 2 2 10 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 10 10 10 46 46 47 1 2 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 19 25 32 16 17 17 21 33 33 25 31 31 25 13 12 8 15 34 15 34 34 14 16 35 16 35 35 8 15 15 18 22 22 19 20 20 18 36 37 36 37 37 18 38 39 38 39 39 9 23 23 6 17 17 21 24 40 24 40 40 26 27 27 10 11 11 28 41 41 29 42 42 30 43 43 30 44 44 29 45 45 46 47 48 47 48 48 93.4861 100.3331 109.4714 97.127 123.773 139.1 122.8908 121.0572 116.052 108.0251 120.3596 131.6153 103.8975 104.9812 111.0604 108.6238 116.3903 109.4951 86.442 119.5078 114.9575 118.6395 113.5592 93.1537 85.3865 121.9686 126.7717 134.1628 136.0904 89.5917 121.4782 116.9769 121.4805 123.374 124.5952 112.0267 114.5135 108.9928 108.9931 102.1418 102.1418 120.0002 109.3487 109.6967 109.6972 103.6977 103.6973 120.0 124.3419 122.698 112.9537 126.327 109.3717 124.3013 109.3267 108.8463 107.1819 111.6675 109.9509 109.754 119.3141 119.3202 121.3656 122.1318 125.8325 112.0357 119.3216 120.0103 120.668 119.3077 120.0118 120.6805 119.9987 120.0029 119.9983 120.0038 120.001 119.9952 120.0025 119.9942 120.0032 109.4713 109.4713 109.4712 109.4712 109.4713 109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 14 25 25 25 20 20 32 32 32 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 21 33 33 33 15 15 33 33 25 31 12 12 31 31 12 12 12 25 25 25 25 13 13 10 1 1 1 8 8 8 34 34 34 9 9 14 14 35 35 8 8 22 22 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 5 5 5 9 9 9 7 7 21 21 40 40 23 23 27 27 23 23 26 26 24 24 41 41 24 24 42 42 26 26 43 43 27 27 44 44 1 1 1 1 1 1 2 2 2 2 2 7 7 7 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 11 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 14 19 19 19 20 20 20 25 25 23 23 23 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 21 21 21 21 12 12 25 25 25 25 31 31 31 31 31 31 13 25 25 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 15 34 18 36 37 18 38 39 10 11 21 24 40 1 15 34 1 15 34 3 15 3 15 18 22 18 22 14 16 35 14 16 35 5 23 5 23 13 13 2 11 2 11 46 47 48 46 47 48 12 2 10 11 9 16 35 9 16 35 9 16 35 3 8 3 8 3 8 19 20 19 20 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 7 24 40 7 24 40 26 27 26 27 26 27 28 41 28 41 29 42 29 42 30 43 30 43 30 44 30 44 29 45 29 45 28 45 28 45 60.9931 156.3932 -71.126 -46.6901 66.9776 -160.358 179.994 -66.9097 66.8978 -179.9345 0.0032 -48.3672 73.851 -167.5059 126.3289 9.6496 -107.1314 -53.5973 -170.2766 72.9424 174.5818 -9.5622 -5.5119 170.3441 14.7713 -168.1077 -165.1169 12.0041 103.9617 -158.0977 -25.404 -76.0385 21.9022 154.5958 -0.0041 179.0918 179.9961 -0.908 -0.0168 -179.9742 179.9369 -0.0087 -0.1123 179.9422 -114.4662 5.5339 125.5336 65.588 -174.4119 -54.4122 -0.0404 -179.914 0.0291 0.0355 -2.9965 -117.379 111.5055 106.0504 -8.3322 -139.4477 -132.9266 112.6909 -18.4246 65.3542 -110.3591 -175.3451 8.9416 -48.2735 136.0132 4.5742 -176.216 -172.4172 6.7926 92.8911 -87.1242 -89.9879 89.9968 18.9642 -98.6802 136.609 -160.334 82.0215 -42.6892 -89.6526 153.3944 27.3008 89.6355 -27.3175 -153.4111 33.0903 -87.4195 150.4996 -146.0227 93.4675 -28.6134 149.2421 -30.7941 -89.9676 89.9962 32.2264 -147.8098 179.9892 -0.0107 0.0262 -179.9737 -179.9817 0.0185 -0.0187 179.9816 -0.0217 179.978 179.9782 -0.0221 0.0066 -179.9936 -179.9936 0.0062 0.0102 -179.9896 -179.9895 0.0107 -0.0026 179.9972 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 48 1.00e+00 60 F Berny optimization. local minimum Step number 70 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00113 0.00222 0.00241 0.00374 0.00522 0.00560 0.00632 0.00766 0.00913 0.01075 0.01180 0.01447 0.01489 0.01582 0.01683 0.01777 0.01944 0.02120 0.02151 0.02157 0.02158 0.02159 0.02193 0.02214 0.02243 0.02307 0.02476 0.02778 0.03528 0.04076 0.04441 0.04883 0.05011 0.05056 0.06190 0.06399 0.06496 0.06736 0.06941 0.07108 0.07337 0.07563 0.07660 0.07969 0.08085 0.08403 0.08637 0.10847 0.10911 0.12008 0.12608 0.13197 0.14140 0.15748 0.15886 0.15981 0.15998 0.16003 0.16014 0.16035 0.16056 0.16177 0.16891 0.18378 0.19473 0.20106 0.20885 0.21396 0.21910 0.21982 0.22141 0.22155 0.22805 0.23338 0.23646 0.24220 0.24339 0.24694 0.24772 0.24956 0.25082 0.25237 0.25959 0.26285 0.26659 0.26847 0.27298 0.28620 0.29133 0.30154 0.30417 0.30772 0.31776 0.32478 0.33733 0.34479 0.34739 0.34769 0.34790 0.34802 0.34804 0.34813 0.34814 0.34816 0.34820 0.34823 0.34869 0.34886 0.34961 0.35595 0.36058 0.36832 0.39269 0.39712 0.42373 0.42520 0.43441 0.44262 0.45703 0.45936 0.46091 0.46568 0.46688 0.47697 0.48236 0.48728 0.49291 0.53188 0.55045 0.55497 0.61631 0.62180 0.71359 0.79331 0.88920 0.93054 1.00021 -1.08865113e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.46707 3.48266 3.53496 3.32127 2.28663 2.36510 2.32884 2.38554 2.66539 1.84713 2.76048 2.62053 2.65841 2.71137 2.55958 1.91237 2.56444 2.55698 2.75160 2.56935 2.51452 2.44028 2.95319 2.06392 2.93683 2.06168 2.55862 2.91386 2.86640 2.83980 2.07230 2.06813 2.06129 2.05259 2.92977 2.87135 2.08311 2.64476 2.64843 2.64188 2.05500 2.63408 2.05111 2.63646 2.05191 2.64346 2.05237 2.05194 2.06332 2.05714 2.06406 1.63800 1.75754 1.82170 1.66030 2.20626 2.33472 2.14195 2.07489 2.06559 1.88853 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2.33472 2.14195 2.07489 2.06559 1.88853 2.12475 2.26990 1.84811 1.85877 1.94340 1.93527 2.03988 1.91615 1.53759 1.97839 2.02854 2.09492 2.03711 1.88649 1.48041 1.95746 1.98471 2.33675 2.35403 1.59082 2.07580 2.02754 2.17832 2.18649 2.11167 1.98487 2.03460 1.89201 1.83715 1.92355 1.90900 1.85813 1.96688 1.85615 1.79617 1.95201 1.95604 1.92841 2.16265 2.07884 2.04120 2.24106 2.01536 2.02646 1.87582 1.94909 1.92874 1.96092 1.85236 1.89474 2.10507 2.09633 2.08159 2.14252 2.25459 1.88595 2.10192 2.09095 2.09023 2.09956 2.08079 2.10276 2.09480 2.09016 2.09817 2.09824 2.09043 2.09451 2.09016 2.09687 2.09613 1.91559 1.87669 1.92483 1.91641 1.91445 1.91556 0.95096 2.67589 -1.24860 -0.77719 1.40445 -2.89602 -1.82611 0.31863 2.34672 -2.98238 0.17771 0.15010 2.30827 -1.86385 1.93809 -0.12364 -2.18065 -0.82492 -2.88665 1.33952 -2.96135 0.12429 -0.24431 2.84133 0.21934 -2.86573 -2.38734 0.81078 2.08539 -2.45187 -0.18907 -1.01378 0.73214 2.99495 -0.01101 3.09646 3.08837 -0.08734 -0.00404 -3.14141 -3.12561 0.00090 0.01129 3.13781 -2.20039 -0.11647 1.97168 0.94644 3.03036 -1.16467 -0.00517 3.12765 0.00242 0.00570 0.20543 -1.85358 2.44823 2.16928 0.11027 -1.87110 -2.10330 2.12088 0.13951 0.85445 -2.23023 2.96854 -0.11615 -1.36080 1.83770 0.04394 -3.07762 3.12374 0.00218 0.52729 -2.63873 -2.55404 0.56312 0.36340 -1.80218 2.44388 -2.79695 1.32065 -0.71647 -1.44144 2.75157 0.57491 1.71802 -0.37215 -2.54882 -0.13797 -2.28890 1.92601 3.03603 0.88511 -1.18317 2.41516 -0.74770 -1.75873 1.36160 0.28443 -2.87843 3.10471 -0.05100 -0.01579 3.11168 -3.11015 0.04533 0.01046 -3.11724 0.00972 3.13907 -3.11775 0.01160 0.00094 -3.14001 3.12846 -0.01249 0.00181 3.13573 -3.12748 0.00643 -0.00712 -3.14104 3.13383 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000145 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.113381e-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 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 14 19 20 25 16 22 21 22 23 32 14 16 17 15 21 33 12 25 31 13 25 13 15 34 16 35 18 22 19 20 36 37 38 39 23 24 40 26 27 28 41 29 42 30 43 30 44 45 46 47 48 1.8347 1.8429 1.8706 1.7575 1.21 1.2516 1.2324 1.2624 1.4105 0.9775 1.4608 1.3867 1.4068 1.4348 1.3545 1.012 1.357 1.3531 1.4561 1.3596 1.3306 1.2913 1.5628 1.0922 1.5541 1.091 1.354 1.5419 1.5168 1.5028 1.0966 1.0944 1.0908 1.0862 1.5504 1.5195 1.1023 1.3995 1.4015 1.398 1.0875 1.3939 1.0854 1.3952 1.0858 1.3989 1.0861 1.0858 1.0919 1.0886 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 20 23 14 14 16 15 15 21 12 12 25 13 10 11 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 36 2 2 2 18 18 38 5 5 9 4 4 6 7 7 7 21 21 24 23 23 26 2 2 10 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 10 10 10 46 46 47 1 2 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 19 25 32 16 17 17 21 33 33 25 31 31 25 13 12 8 15 34 15 34 34 14 16 35 16 35 35 8 15 15 18 22 22 19 20 20 18 36 37 36 37 37 18 38 39 38 39 39 9 23 23 6 17 17 21 24 40 24 40 40 26 27 27 10 11 11 28 41 41 29 42 42 30 43 43 30 44 44 29 45 45 46 47 48 47 48 48 93.8507 100.6996 104.376 95.1284 126.4093 133.7697 122.7249 118.8824 118.3495 108.2047 121.739 130.0558 105.889 106.4996 111.3485 110.8829 116.8766 109.7872 88.0974 113.3533 116.2269 120.0301 116.7178 108.088 84.8214 112.1541 113.7157 133.8857 134.876 91.1471 118.9347 116.1694 124.8083 125.2768 120.9901 113.7244 116.5742 108.4043 105.2608 110.2115 109.3773 106.463 112.6941 106.3497 102.9129 111.842 112.0726 110.49 123.9107 119.1087 116.9523 128.4033 115.4716 116.1074 107.4766 111.6745 110.5087 112.3526 106.1326 108.5604 120.6116 120.1108 119.2665 122.7576 129.1784 108.0573 120.4311 119.8028 119.7612 120.2958 119.2203 120.4791 120.0231 119.7571 120.2161 120.2205 119.7727 120.0069 119.7571 120.1418 120.0996 109.755 107.5263 110.2848 109.8024 109.6899 109.7533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 25 25 25 20 20 32 32 32 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 21 33 33 33 15 15 33 33 25 31 12 12 31 31 12 12 12 25 25 25 25 13 13 10 1 1 1 8 8 8 34 34 34 9 9 14 14 35 35 8 8 22 22 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 5 5 5 9 9 9 7 7 21 21 40 40 23 23 27 27 23 23 26 26 24 24 41 41 24 24 42 42 26 26 43 43 27 27 44 1 1 1 1 1 1 2 2 2 2 2 7 7 7 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 11 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 14 19 19 19 20 20 20 25 25 23 23 23 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 21 21 21 21 12 12 25 25 25 25 31 31 31 31 31 31 13 25 25 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 15 34 18 36 37 18 38 39 10 11 21 24 40 1 15 34 1 15 34 3 15 3 15 18 22 18 22 14 16 35 14 16 35 5 23 5 23 13 13 2 11 2 11 46 47 48 46 47 48 12 2 10 11 9 16 35 9 16 35 9 16 35 3 8 3 8 3 8 19 20 19 20 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 7 24 40 7 24 40 26 27 26 27 26 27 28 41 28 41 29 42 29 42 30 43 30 43 30 44 30 44 29 45 29 45 28 45 28 54.4862 153.3173 -71.5397 -44.5294 80.4691 -165.9295 -104.628 18.2565 134.4573 -170.8766 10.1832 8.6 132.2541 -106.791 111.0442 -7.0841 -124.9422 -47.2649 -165.3932 76.7487 -169.6729 7.1213 -13.9979 162.7963 12.5674 -164.1939 -136.784 46.4548 119.4839 -140.4819 -10.8329 -58.0849 41.9493 171.5983 -0.6307 177.4143 176.9504 -5.0045 -0.2313 -179.9893 -179.0841 0.0518 0.6471 179.783 -126.0736 -6.6738 112.9684 54.2267 173.6265 -66.7313 -0.2965 179.2013 0.1387 0.3267 11.7704 -106.202 140.2738 124.2908 6.3184 -107.2059 -120.5098 121.5178 7.9935 48.9565 -127.783 170.0845 -6.6549 -77.9681 105.2924 2.5174 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.3597999999997 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0.29653 0.30136 0.30476 0.31124 0.31805 0.32532 0.33364 0.34118 0.34598 0.34938 0.35269 0.37283 0.37890 0.38080 0.38849 0.39683 0.40846 0.41123 0.41417 0.44127 0.44881 0.46634 0.48295 0.50059 0.50608 0.51298 0.51507 0.51679 0.52984 0.53165 0.53498 0.53901 0.54077 0.55027 0.55580 0.55943 0.56502 0.56823 0.56957 0.58154 0.58254 0.59105 0.59342 0.59579 0.59808 0.60216 0.60914 0.61579 0.61727 0.62129 0.63087 0.63557 0.63916 0.64992 0.65472 0.65778 0.66145 0.66855 0.67303 0.67433 0.68009 0.68325 0.69437 0.70205 0.71000 0.72395 0.72586 0.72987 0.73278 0.74894 0.75621 0.75752 0.76281 0.76670 0.77506 0.78166 0.78369 0.79233 0.80022 0.80675 0.81038 0.81899 0.82040 0.82215 0.82423 0.83421 0.83709 0.84082 0.84827 0.84973 0.85225 0.85901 0.86845 0.87157 0.88116 0.89031 0.89299 0.89937 0.90086 0.91076 0.91366 0.91877 0.92190 0.92597 0.93118 0.94151 0.94385 0.94791 0.95545 0.96229 0.96921 0.98464 0.98719 0.99381 1.00169 1.00921 1.01344 1.01825 1.02039 1.03077 1.03470 1.04411 1.04745 1.05656 1.06281 1.07692 1.08844 1.09015 1.10035 1.11110 1.11518 1.11778 1.13322 1.14210 1.14738 1.14833 1.16714 1.17088 1.17658 1.19759 1.20919 1.21577 1.22032 1.24326 1.25661 1.26004 1.26354 1.27638 1.28144 1.30220 1.30301 1.31663 1.34403 1.34713 1.35478 1.37787 1.38138 1.39172 1.39746 1.40165 1.40758 1.41114 1.41676 1.41924 1.42357 1.43789 1.44594 1.45101 1.47772 1.48387 1.49854 1.51488 1.52436 1.53115 1.54280 1.56350 1.56951 1.58427 1.59299 1.61542 1.62254 1.62909 1.66542 1.66945 1.67547 1.67964 1.68993 1.71591 1.72293 1.73034 1.73994 1.74732 1.74923 1.75818 1.76580 1.77161 1.78250 1.78959 1.79266 1.80914 1.82625 1.82990 1.83684 1.84355 1.85014 1.85502 1.86134 1.87197 1.87980 1.88667 1.89708 1.90582 1.91170 1.92021 1.92677 1.92914 1.93784 1.94257 1.94546 1.95051 1.95442 1.96264 1.96565 1.97545 1.98202 1.98365 1.99472 2.00249 2.01144 2.01448 2.01695 2.04371 2.05240 2.05681 2.06461 2.06971 2.07473 2.07950 2.08372 2.09243 2.09611 2.12333 2.12734 2.13739 2.14590 2.15843 2.17559 2.18535 2.19156 2.19749 2.20571 2.21384 2.22670 2.24075 2.24662 2.25348 2.26021 2.27308 2.28647 2.29368 2.30203 2.31608 2.32026 2.32204 2.33120 2.33512 2.34079 2.34407 2.36842 2.37878 2.38292 2.39954 2.40798 2.41003 2.41144 2.42137 2.42696 2.43318 2.44291 2.44911 2.46888 2.48358 2.48624 2.49301 2.50083 2.51052 2.51838 2.54149 2.54459 2.54879 2.55469 2.55851 2.57560 2.59216 2.59359 2.59733 2.61229 2.61610 2.62204 2.63032 2.63795 2.64567 2.64931 2.65811 2.66439 2.67597 2.67858 2.68431 2.69885 2.71713 2.72078 2.72686 2.74451 2.74561 2.74998 2.75668 2.78491 2.80369 2.80552 2.81040 2.83687 2.85470 2.85824 2.87155 2.87790 2.88640 2.89864 2.91875 2.92118 2.94528 2.95664 2.96530 2.97957 3.00664 3.01834 3.02359 3.05618 3.07394 3.08041 3.11065 3.13306 3.14697 3.19426 3.21248 3.22400 3.23760 3.24813 3.27137 3.29467 3.31582 3.33249 3.35475 3.38176 3.39915 3.41487 3.43250 3.44482 3.45825 3.47704 3.50179 3.50718 3.52095 3.52810 3.69879 3.87977 3.89257 3.92365 3.96233 3.97666 4.01849 4.09310 4.11607 4.12962 4.13793 4.15700 4.18396 4.18658 4.19777 4.23444 4.28174 4.31425 4.37484 4.40791 4.42416 4.45175 4.48941 4.50040 4.52020 4.52957 4.61818 4.66629 4.71451 4.83816 4.95080 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 S S 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 H H H H H H H H H H H H H H H H H 0.067197 0.170859 -0.505986 -0.630643 -0.561765 -0.622614 -0.579655 -0.485085 -0.503287 -0.296522 -0.380064 -0.089654 -0.131113 -0.064784 -0.061723 0.577890 0.215603 0.054906 -0.403282 -0.373050 0.591458 0.490618 0.046547 0.098851 0.311868 -0.150502 -0.119074 -0.097831 -0.099175 -0.097086 -0.189616 0.328197 0.298419 0.168762 0.177069 0.167251 0.168453 0.161918 0.170275 0.132532 0.110077 0.104766 0.108413 0.107246 0.106515 0.169161 0.167507 0.170150 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0968 12.8470 2.4364 14.0342 -250.0887 -261.7224 -196.4560 -13.2767 7.0118 -42.0232 -13.9997 -25.6333 39.6330 -13.2767 7.0118 -42.0232 -235.4180 134.0915 -15.9344 166.6424 13.3565 -86.4617 22.4189 16.2077 34.5889 131.8516 -17474.1704 -7054.1453 -1421.0906 -39.4131 530.5003 235.0102 -631.8260 -8.0408 -339.6990 -4289.2501 -2779.5908 -1319.4288 -526.4712 136.5991 79.3078 0 -2197.2867288 5.486E-9 3.751E-6 -10.4084252,-19.0577496,29.4661748,-9.8708869,5.2131078,-31.2431948 C01 [X(C18H17N6O5S2)] 2.0226431 5.2072988 0.9844435 0.000000420 0.000002728 0.000000384 -0.000000458 0.000001016 0.000002632 -0.000002557 -0.000004737 0.000006847 -0.000002814 -0.000000877 0.000011102 -0.000000995 -0.000000919 0.000003260 -0.000002167 -0.000001022 0.000008305 -0.000000311 -0.000003541 -0.000001537 -0.000001395 0.000000483 0.000005981 -0.000000864 -0.000002085 0.000002030 0.000000996 0.000001731 -0.000002597 0.000001443 0.000005240 -0.000001808 0.000001901 0.000003683 -0.000004984 0.000002112 0.000005813 -0.000004406 -0.000000595 0.000002140 0.000004243 -0.000001191 -0.000000537 0.000004626 -0.000001838 -0.000002179 0.000006059 -0.000001297 0.000001075 0.000006190 -0.000000413 0.000002998 0.000004239 0.000000458 0.000004525 0.000001699 -0.000000334 0.000003915 0.000004442 -0.000000763 -0.000002196 0.000001547 -0.000002212 -0.000000368 0.000008753 -0.000000479 -0.000004056 -0.000001303 0.000000396 -0.000003175 -0.000004215 0.000000731 0.000002764 -0.000000724 0.000000322 -0.000004951 -0.000005360 0.000001258 -0.000000471 -0.000005548 0.000001130 -0.000004144 -0.000007928 0.000002013 0.000000425 -0.000008137 0.000001958 -0.000001435 -0.000009341 0.000000431 -0.000000914 -0.000002489 -0.000000561 -0.000002459 0.000000376 -0.000000693 -0.000003071 0.000000425 -0.000000447 0.000004336 0.000005315 -0.000001489 0.000000040 0.000006228 0.000000762 0.000006928 0.000002345 0.000000941 0.000004543 -0.000000306 0.000000328 0.000006027 0.000003438 -0.000000883 0.000003944 0.000006811 -0.000001012 -0.000006436 -0.000000891 -0.000000319 -0.000007096 -0.000004296 0.000001304 0.000000913 -0.000004662 0.000001065 -0.000005557 -0.000008839 0.000002690 0.000002464 -0.000009234 0.000002576 -0.000000766 -0.000011324 -0.000000092 -0.000000874 -0.000000312 0.000000874 -0.000000848 -0.000004321 0.000000071 -0.000003015 -0.000002718 444.3597999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;12;13;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5404,.1637,1.302;-4.1312,.0571,-.613;.9322,-2.8265,-1.9568;-1.6883,-4.2294,-.8327;4.8466,-1.9577,.684;-3.2661,-2.6732,-1.2928;6.4956,-.1138,-.0927;-.0263,-2.238,.1523;2.9875,-1.039,-.2728;-5.1283,2.6038,-.4966;-4.1376,2.0439,1.3534;-5.2048,3.6671,.3431;-4.6154,3.3141,1.4365;.8795,-1.6306,1.1242;2.0671,-2.0363,.1928;.9544,-2.4774,-.7984;-1.4211,-2.0657,.0897;-1.9931,-1.0811,.8222;-1.2445,-.0853,1.6875;-3.4855,-.9076,.8538;4.3126,-1.079,.0047;-2.1945,-3.0866,-.769;5.1948,.0339,-.6175;4.6394,1.4242,-.3581;-4.4667,1.6095,.1395;3.9246,2.1029,-1.3516;4.8177,2.0304,.8929;3.3775,3.3635,-1.0944;4.2776,3.2899,1.1473;3.5522,3.9584,.1555;-5.6951,2.6441,-1.8373;6.4662,-.9609,.3941;2.6305,-.2527,-.8004;.8487,-2.1116,2.1043;2.6452,-2.8665,.6013;-1.3353,-.3593,2.7454;-1.7024,.9032,1.5827;-3.8126,-.3685,1.7439;-4.0085,-1.8559,.7699;5.1942,-.1469,-1.7049;3.8049,1.6528,-2.3343;5.3916,1.5132,1.6553;2.8269,3.8813,-1.8739;4.4222,3.7524,2.1193;3.1328,4.9397,.3556;-6.3743,1.8006,-1.9764;-6.244,3.5793,-1.9331;-4.9005,2.6041,-2.5856; Gaussian 16 GINC-ART GMALLOCI cefamandole 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 0 444.3597999999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;8;9;10;11;12;13;3;4;5;6;7;1;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nS0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5404,.1637,1.302;-4.1312,.0571,-.613;.9322,-2.8265,-1.9568;-1.6883,-4.2294,-.8327;4.8466,-1.9577,.684;-3.2661,-2.6732,-1.2928;6.4956,-.1138,-.0927;-.0263,-2.238,.1523;2.9875,-1.039,-.2728;-5.1283,2.6038,-.4966;-4.1376,2.0439,1.3534;-5.2048,3.6671,.3431;-4.6154,3.3141,1.4365;.8795,-1.6306,1.1242;2.0671,-2.0363,.1928;.9544,-2.4774,-.7984;-1.4211,-2.0657,.0897;-1.9931,-1.0811,.8222;-1.2445,-.0853,1.6875;-3.4855,-.9076,.8538;4.3126,-1.079,.0047;-2.1945,-3.0866,-.769;5.1948,.0338,-.6175;4.6394,1.4242,-.3581;-4.4667,1.6095,.1395;3.9245,2.1029,-1.3516;4.8177,2.0303,.8929;3.3775,3.3635,-1.0944;4.2776,3.2899,1.1473;3.5522,3.9584,.1555;-5.6951,2.6441,-1.8373;6.4662,-.9609,.3941;2.6305,-.2527,-.8004;.8487,-2.1116,2.1043;2.6452,-2.8665,.6013;-1.3353,-.3593,2.7454;-1.7024,.9032,1.5827;-3.8126,-.3685,1.7439;-4.0085,-1.8559,.7699;5.1942,-.1469,-1.7049;3.8049,1.6528,-2.3343;5.3916,1.5132,1.6553;2.8269,3.8813,-1.8739;4.4222,3.7524,2.1193;3.1328,4.9397,.3556;-6.3743,1.8006,-1.9764;-6.244,3.5793,-1.9331;-4.9005,2.6041,-2.5856; cefamandole 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 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 14 19 20 25 16 22 21 22 23 32 14 16 17 15 21 33 12 25 31 13 25 13 15 34 16 35 18 22 19 20 36 37 38 39 23 24 40 26 27 28 41 29 42 30 43 30 44 45 46 47 48 1.8347 1.8429 1.8706 1.7575 1.21 1.2516 1.2324 1.2624 1.4105 0.9775 1.4608 1.3867 1.4068 1.4348 1.3545 1.012 1.357 1.3531 1.4561 1.3596 1.3306 1.2913 1.5628 1.0922 1.5541 1.091 1.354 1.5419 1.5168 1.5028 1.0966 1.0944 1.0908 1.0862 1.5504 1.5195 1.1023 1.3995 1.4015 1.398 1.0875 1.3939 1.0854 1.3952 1.0858 1.3989 1.0861 1.0858 1.0919 1.0886 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 20 23 14 14 16 15 15 21 12 12 25 13 10 11 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 36 2 2 2 18 18 38 5 5 9 4 4 6 7 7 7 21 21 24 23 23 26 2 2 10 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 10 10 10 46 46 47 1 2 7 8 8 8 9 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112.3526 106.1326 108.5604 120.6116 120.1108 119.2665 122.7576 129.1784 108.0573 120.4311 119.8028 119.7612 120.2958 119.2203 120.4791 120.0231 119.7571 120.2161 120.2205 119.7727 120.0069 119.7571 120.1418 120.0996 109.755 107.5263 110.2848 109.8024 109.6899 109.7533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 14 14 14 25 25 25 20 20 32 32 32 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 21 33 33 33 15 15 33 33 25 31 12 12 31 31 12 12 12 25 25 25 25 13 13 10 1 1 1 8 8 8 34 34 34 9 9 14 14 35 35 8 8 22 22 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 5 5 5 9 9 9 7 7 21 21 40 40 23 23 27 27 23 23 26 26 24 24 41 41 24 24 42 42 26 26 43 43 27 27 44 44 1 1 1 1 1 1 2 2 2 2 2 7 7 7 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 11 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 14 19 19 19 20 20 20 25 25 23 23 23 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 21 21 21 21 12 12 25 25 25 25 31 31 31 31 31 31 13 25 25 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 15 34 18 36 37 18 38 39 10 11 21 24 40 1 15 34 1 15 34 3 15 3 15 18 22 18 22 14 16 35 14 16 35 5 23 5 23 13 13 2 11 2 11 46 47 48 46 47 48 12 2 10 11 9 16 35 9 16 35 9 16 35 3 8 3 8 3 8 19 20 19 20 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 7 24 40 7 24 40 26 27 26 27 26 27 28 41 28 41 29 42 29 42 30 43 30 43 30 44 30 44 29 45 29 45 28 45 28 45 54.4862 153.3173 -71.5397 -44.5294 80.4691 -165.9295 -104.628 18.2565 134.4573 -170.8766 10.1832 8.6 132.2541 -106.791 111.0442 -7.0841 -124.9422 -47.2649 -165.3932 76.7487 -169.6729 7.1213 -13.9979 162.7963 12.5674 -164.1939 -136.784 46.4548 119.4839 -140.4819 -10.8329 -58.0849 41.9493 171.5983 -0.6307 177.4143 176.9504 -5.0045 -0.2313 -179.9893 -179.0841 0.0518 0.6471 179.783 -126.0736 -6.6738 112.9684 54.2267 173.6265 -66.7313 -0.2965 179.2013 0.1387 0.3267 11.7704 -106.202 140.2738 124.2908 6.3184 -107.2059 -120.5098 121.5178 7.9935 48.9565 -127.783 170.0845 -6.6549 -77.9681 105.2924 2.5174 -176.3346 178.9768 0.1248 30.211 -151.1888 -146.3366 32.2636 20.8209 -103.2576 140.0238 -160.254 75.6674 -41.0512 -82.5879 157.6539 32.9403 98.4357 -21.3224 -146.036 -7.9047 -131.1437 110.3527 173.9523 50.7132 -67.7904 138.3787 -42.8397 -100.7677 78.0139 16.2965 -164.9219 177.887 -2.9223 -0.9048 178.286 -178.1986 2.5972 0.5993 -178.6048 0.5571 179.8557 -178.634 0.6646 0.0537 -179.9096 179.2477 -0.7155 0.1038 179.6639 -179.1916 0.3685 -0.408 -179.9683 179.5551 -0.0051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00102 0.00205 0.00250 0.00277 0.00354 0.00423 0.00493 0.00587 0.00727 0.00801 0.00907 0.01092 0.01150 0.01365 0.01509 0.01572 0.01697 0.01747 0.01769 0.02095 0.02117 0.02209 0.02391 0.02466 0.02501 0.02670 0.02802 0.02848 0.03164 0.03506 0.03884 0.04234 0.04721 0.05096 0.05305 0.05518 0.05617 0.05984 0.06028 0.06043 0.06094 0.06761 0.06941 0.07033 0.07105 0.07348 0.07569 0.08828 0.09295 0.09583 0.10837 0.10868 0.11300 0.11823 0.11936 0.12361 0.12478 0.12767 0.13190 0.13325 0.14340 0.15056 0.15943 0.16068 0.16558 0.16885 0.17181 0.17510 0.17581 0.17621 0.17990 0.18265 0.18557 0.18604 0.18835 0.18972 0.18990 0.19347 0.19568 0.19630 0.20017 0.20494 0.20605 0.21061 0.22274 0.23220 0.23720 0.24245 0.24504 0.25959 0.26423 0.27913 0.28990 0.30240 0.31225 0.31433 0.32105 0.32808 0.33024 0.33169 0.34087 0.34211 0.34367 0.34545 0.34653 0.34878 0.35610 0.35636 0.35797 0.35825 0.35979 0.35987 0.36226 0.36386 0.37004 0.37145 0.37598 0.38885 0.40618 0.41188 0.41559 0.41762 0.43489 0.46311 0.46886 0.47047 0.47103 0.48371 0.49200 0.50925 0.56403 0.58184 0.60455 0.63324 0.76215 0.79377 0.85632 Angle between quadratic step and forces= 77.45 degrees. 1 2 0.00000498 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 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 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 3.46707 3.48266 3.53496 3.32127 2.28663 2.36510 2.32884 2.38554 2.66539 1.84713 2.76048 2.62053 2.65841 2.71137 2.55958 1.91237 2.56444 2.55698 2.75160 2.56935 2.51452 2.44028 2.95319 2.06392 2.93683 2.06168 2.55862 2.91386 2.86640 2.83980 2.07230 2.06813 2.06129 2.05259 2.92977 2.87135 2.08311 2.64476 2.64843 2.64188 2.05500 2.63408 2.05111 2.63646 2.05191 2.64346 2.05237 2.05194 2.06332 2.05714 2.06406 1.63800 1.75754 1.82170 1.66030 2.20626 2.33472 2.14195 2.07489 2.06559 1.88853 2.12475 2.26990 1.84811 1.85877 1.94340 1.93527 2.03988 1.91615 1.53759 1.97839 2.02854 2.09492 2.03711 1.88649 1.48041 1.95746 1.98471 2.33675 2.35403 1.59082 2.07580 2.02754 2.17832 2.18649 2.11168 1.98486 2.03460 1.89201 1.83715 1.92355 1.90899 1.85813 1.96688 1.85615 1.79617 1.95201 1.95604 1.92841 2.16265 2.07884 2.04120 2.24106 2.01536 2.02646 1.87582 1.94909 1.92874 1.96092 1.85236 1.89474 2.10507 2.09633 2.08159 2.14252 2.25459 1.88596 2.10192 2.09095 2.09023 2.09956 2.08079 2.10276 2.09480 2.09016 2.09817 2.09824 2.09043 2.09451 2.09016 2.09687 2.09613 1.91559 1.87669 1.92483 1.91641 1.91445 1.91556 0.95096 2.67589 -1.24860 -0.77718 1.40445 -2.89602 -1.82610 0.31864 2.34672 -2.98236 0.17773 0.15010 2.30827 -1.86385 1.93809 -0.12364 -2.18065 -0.82493 -2.88666 1.33952 -2.96135 0.12429 -0.24431 2.84133 0.21934 -2.86572 -2.38733 0.81079 2.08539 -2.45187 -0.18907 -1.01377 0.73215 2.99495 -0.01101 3.09646 3.08837 -0.08735 -0.00404 -3.14141 -3.12561 0.00090 0.01129 3.13781 -2.20040 -0.11648 1.97167 0.94643 3.03035 -1.16468 -0.00518 3.12765 0.00242 0.00570 0.20543 -1.85357 2.44824 2.16928 0.11028 -1.87110 -2.10329 2.12089 0.13951 0.85445 -2.23023 2.96853 -0.11615 -1.36080 1.83770 0.04394 -3.07762 3.12373 0.00218 0.52728 -2.63874 -2.55405 0.56311 0.36339 -1.80219 2.44388 -2.79696 1.32065 -0.71648 -1.44143 2.75158 0.57492 1.71803 -0.37215 -2.54881 -0.13796 -2.28889 1.92602 3.03604 0.88511 -1.18317 2.41516 -0.74769 -1.75873 1.36160 0.28443 -2.87843 3.10471 -0.05100 -0.01579 3.11168 -3.11015 0.04533 0.01046 -3.11724 0.00972 3.13907 -3.11775 0.01160 0.00094 -3.14001 3.12846 -0.01249 0.00181 3.13573 -3.12748 0.00643 -0.00712 -3.14104 3.13383 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3.46707 3.48266 3.53496 3.32127 2.28663 2.36510 2.32884 2.38554 2.66539 1.84713 2.76048 2.62053 2.65841 2.71137 2.55958 1.91237 2.56444 2.55698 2.75160 2.56935 2.51452 2.44028 2.95319 2.06392 2.93683 2.06168 2.55862 2.91386 2.86640 2.83980 2.07230 2.06813 2.06129 2.05259 2.92977 2.87135 2.08311 2.64476 2.64843 2.64188 2.05500 2.63408 2.05111 2.63646 2.05191 2.64346 2.05237 2.05194 2.06332 2.05714 2.06406 1.63800 1.75754 1.82170 1.66030 2.20626 2.33472 2.14195 2.07489 2.06559 1.88853 2.12475 2.26990 1.84811 1.85877 1.94340 1.93527 2.03988 1.91615 1.53759 1.97839 2.02854 2.09492 2.03711 1.88649 1.48041 1.95746 1.98471 2.33675 2.35403 1.59082 2.07580 2.02754 2.17832 2.18649 2.11168 1.98486 2.03460 1.89201 1.83715 1.92355 1.90899 1.85813 1.96688 1.85615 1.79617 1.95201 1.95604 1.92841 2.16265 2.07884 2.04120 2.24106 2.01536 2.02646 1.87582 1.94909 1.92874 1.96092 1.85236 1.89474 2.10507 2.09633 2.08159 2.14252 2.25459 1.88595 2.10192 2.09095 2.09023 2.09956 2.08079 2.10276 2.09480 2.09016 2.09817 2.09824 2.09043 2.09451 2.09016 2.09687 2.09613 1.91559 1.87669 1.92483 1.91641 1.91445 1.91556 0.95096 2.67589 -1.24860 -0.77719 1.40445 -2.89602 -1.82610 0.31863 2.34672 -2.98236 0.17773 0.15010 2.30827 -1.86385 1.93809 -0.12364 -2.18065 -0.82493 -2.88666 1.33952 -2.96135 0.12429 -0.24431 2.84133 0.21934 -2.86573 -2.38733 0.81079 2.08538 -2.45187 -0.18907 -1.01378 0.73215 2.99495 -0.01101 3.09646 3.08837 -0.08735 -0.00404 -3.14141 -3.12561 0.00090 0.01129 3.13781 -2.20040 -0.11648 1.97167 0.94643 3.03036 -1.16468 -0.00518 3.12765 0.00242 0.00570 0.20543 -1.85357 2.44824 2.16928 0.11028 -1.87110 -2.10329 2.12089 0.13951 0.85445 -2.23023 2.96853 -0.11615 -1.36080 1.83770 0.04394 -3.07762 3.12374 0.00218 0.52728 -2.63874 -2.55405 0.56311 0.36339 -1.80219 2.44388 -2.79696 1.32065 -0.71648 -1.44143 2.75158 0.57492 1.71803 -0.37215 -2.54881 -0.13796 -2.28889 1.92602 3.03604 0.88511 -1.18317 2.41516 -0.74769 -1.75873 1.36160 0.28443 -2.87843 3.10471 -0.05100 -0.01579 3.11168 -3.11015 0.04533 0.01046 -3.11724 0.00972 3.13907 -3.11775 0.01160 0.00094 -3.14001 3.12846 -0.01249 0.00181 3.13573 -3.12748 0.00643 -0.00712 -3.14104 3.13383 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000023 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.750083e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 18 19 19 20 20 21 23 23 24 24 26 26 27 27 28 28 29 29 30 31 31 31 14 19 20 25 16 22 21 22 23 32 14 16 17 15 21 33 12 25 31 13 25 13 15 34 16 35 18 22 19 20 36 37 38 39 23 24 40 26 27 28 41 29 42 30 43 30 44 45 46 47 48 1.8347 1.8429 1.8706 1.7575 1.21 1.2516 1.2324 1.2624 1.4105 0.9775 1.4608 1.3867 1.4068 1.4348 1.3545 1.012 1.357 1.3531 1.4561 1.3596 1.3306 1.2913 1.5628 1.0922 1.5541 1.091 1.354 1.5419 1.5168 1.5028 1.0966 1.0944 1.0908 1.0862 1.5504 1.5195 1.1023 1.3995 1.4015 1.398 1.0875 1.3939 1.0854 1.3952 1.0858 1.3989 1.0861 1.0858 1.0919 1.0886 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 20 23 14 14 16 15 15 21 12 12 25 13 10 11 1 1 1 8 8 15 9 9 9 14 14 16 3 3 8 8 8 18 17 17 19 1 1 1 18 18 36 2 2 2 18 18 38 5 5 9 4 4 6 7 7 7 21 21 24 23 23 26 2 2 10 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 10 10 10 46 46 47 1 2 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 19 25 32 16 17 17 21 33 33 25 31 31 25 13 12 8 15 34 15 34 34 14 16 35 16 35 35 8 15 15 18 22 22 19 20 20 18 36 37 36 37 37 18 38 39 38 39 39 9 23 23 6 17 17 21 24 40 24 40 40 26 27 27 10 11 11 28 41 41 29 42 42 30 43 43 30 44 44 29 45 45 46 47 48 47 48 48 93.8507 100.6996 104.376 95.1284 126.4093 133.7697 122.7249 118.8824 118.3495 108.2047 121.739 130.0558 105.889 106.4996 111.3485 110.8829 116.8766 109.7872 88.0974 113.3533 116.2269 120.0301 116.7178 108.088 84.8214 112.1541 113.7157 133.8857 134.876 91.1471 118.9347 116.1694 124.8083 125.2768 120.9901 113.7244 116.5742 108.4043 105.2608 110.2115 109.3773 106.463 112.6941 106.3497 102.9129 111.842 112.0726 110.49 123.9107 119.1087 116.9523 128.4033 115.4716 116.1074 107.4766 111.6745 110.5087 112.3526 106.1326 108.5604 120.6116 120.1108 119.2665 122.7576 129.1784 108.0573 120.4311 119.8028 119.7612 120.2958 119.2203 120.4791 120.0231 119.7571 120.2161 120.2205 119.7727 120.0069 119.7571 120.1418 120.0996 109.755 107.5263 110.2848 109.8024 109.6899 109.7533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 14 25 25 25 20 20 32 32 32 16 16 16 17 17 17 14 14 17 17 14 14 16 16 21 21 21 33 33 33 15 15 33 33 25 31 12 12 31 31 12 12 12 25 25 25 25 13 13 10 1 1 1 8 8 8 34 34 34 9 9 14 14 35 35 8 8 22 22 8 8 18 18 17 17 17 20 20 20 17 17 17 19 19 19 5 5 5 9 9 9 7 7 21 21 40 40 23 23 27 27 23 23 26 26 24 24 41 41 24 24 42 42 26 26 43 43 27 27 44 1 1 1 1 1 1 2 2 2 2 2 7 7 7 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 11 11 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 14 19 19 19 20 20 20 25 25 23 23 23 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 21 21 21 21 12 12 25 25 25 25 31 31 31 31 31 31 13 25 25 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 22 22 22 22 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 15 34 18 36 37 18 38 39 10 11 21 24 40 1 15 34 1 15 34 3 15 3 15 18 22 18 22 14 16 35 14 16 35 5 23 5 23 13 13 2 11 2 11 46 47 48 46 47 48 12 2 10 11 9 16 35 9 16 35 9 16 35 3 8 3 8 3 8 19 20 19 20 4 6 4 6 1 36 37 1 36 37 2 38 39 2 38 39 7 24 40 7 24 40 26 27 26 27 26 27 28 41 28 41 29 42 29 42 30 43 30 43 30 44 30 44 29 45 29 45 28 45 28 54.4862 153.3173 -71.5397 -44.5294 80.4691 -165.9295 -104.628 18.2565 134.4573 -170.8766 10.1832 8.6 132.2541 -106.791 111.0442 -7.0841 -124.9422 -47.2649 -165.3932 76.7487 -169.6729 7.1213 -13.9979 162.7963 12.5674 -164.1939 -136.784 46.4548 119.4839 -140.4819 -10.8329 -58.0849 41.9493 171.5983 -0.6307 177.4143 176.9504 -5.0045 -0.2313 -179.9893 -179.0841 0.0518 0.6471 179.783 -126.0736 -6.6738 112.9684 54.2267 173.6265 -66.7313 -0.2965 179.2013 0.1387 0.3267 11.7704 -106.202 140.2738 124.2908 6.3184 -107.2059 -120.5098 121.5178 7.9935 48.9565 -127.783 170.0845 -6.6549 -77.9681 105.2924 2.5174 -176.3346 178.9768 0.1248 30.211 -151.1888 -146.3366 32.2636 20.8209 -103.2576 140.0238 -160.254 75.6674 -41.0512 -82.5879 157.6539 32.9403 98.4357 -21.3224 -146.036 -7.9047 -131.1437 110.3527 173.9523 50.7132 -67.7904 138.3787 -42.8397 -100.7677 78.0139 16.2965 -164.9219 177.887 -2.9223 -0.9048 178.286 -178.1986 2.5972 0.5993 -178.6048 0.5571 179.8557 -178.634 0.6646 0.0537 -179.9096 179.2477 -0.7155 0.1038 179.6639 -179.1916 0.3685 -0.408 -179.9683 179.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 48 48 48 1.00e+00 60 F 0.000000 5.049981 0.000000 4.440072 5.979871 0.000000 5.368741 4.938636 3.177886 0.000000 4.839981 9.292050 4.801143 7.082825 0.000000 5.410213 2.943655 4.253279 2.263375 8.380684 0.000000 6.122601 10.640864 6.464119 9.190351 2.592762 10.162766 0.000000 2.722257 4.764751 2.390317 2.774609 4.909859 3.574080 6.863499 0.000000 3.148726 7.210571 3.202356 5.688182 2.283820 6.543581 3.632536 3.271284 0.000000 6.428332 2.737397 8.267430 7.657617 11.031771 5.652292 11.944189 7.063552 8.898656 0.000000 5.042003 2.795409 7.770557 7.080426 9.857842 5.478413 10.945870 6.056351 7.931949 2.172004 0.000000 6.797128 3.885718 9.226026 8.723702 11.523257 6.828920 12.303841 7.856372 9.467853 1.357043 2.189635 0.000000 6.043666 3.878533 8.944154 8.403666 10.857630 6.716955 11.727905 7.316695 8.926107 2.122385 1.359639 1.291339 0.000000 1.834697 5.565370 3.305343 4.144503 4.004821 4.910700 5.943230 1.460782 2.597141 7.526693 6.223029 8.105235 7.398786 0.000000 2.898394 6.591637 2.555996 4.468142 2.823717 5.572730 4.836282 2.103456 1.434793 8.589465 7.516163 9.242897 8.650366 1.562763 0.000000 3.399750 5.685128 1.210034 3.170874 4.197296 4.253828 6.065487 1.386724 2.545370 7.931485 7.141474 8.774578 8.340190 2.102150 1.554104 0.000000 3.207382 3.513480 3.210129 2.367255 6.296751 2.384184 8.155811 1.406768 4.541043 5.990913 5.085772 6.873527 6.399969 2.559754 3.489798 2.569236 0.000000 2.863274 2.815423 4.396212 3.569813 6.897047 2.937435 8.592477 2.378080 5.099704 5.014656 3.827068 5.752350 5.154737 2.940266 4.218219 3.641917 1.353965 0.000000 1.842946 3.693996 5.053015 4.870532 6.450911 4.434675 7.942203 2.911100 4.760437 5.204361 3.607650 5.618882 4.793948 2.686394 4.123908 4.091057 2.550720 1.516831 0.000000 4.190025 1.870621 5.576541 4.136260 8.399720 2.788093 10.057231 3.771959 6.571588 4.105137 3.063661 4.913708 4.408939 4.432727 5.704513 4.990622 2.487324 1.502759 2.528489 0.000000 4.178140 8.542243 4.281139 6.829176 1.232369 7.852522 2.388826 4.493494 1.354472 10.146209 9.109238 10.640563 10.052844 3.652928 2.448354 3.725379 5.818623 6.358504 5.890736 7.846076 0.000000 4.725742 3.695637 3.354819 1.251556 7.277540 1.262375 9.209363 2.503979 5.593885 6.407922 5.882328 7.477333 7.189809 3.892732 4.493202 3.207358 1.541946 2.567942 3.993039 3.007997 6.853566 0.000000 5.036276 9.325945 5.305132 8.099281 2.404434 8.909002 1.410465 5.745725 2.478270 10.638843 9.747718 11.057768 10.546031 4.942184 3.837269 4.931538 6.976931 7.414914 6.840381 8.854234 1.550370 8.022513 0.000000 4.598484 8.880107 5.862352 8.498710 3.544823 8.953157 2.425122 5.953188 2.967016 9.839649 8.963764 10.120799 9.614781 5.066101 4.346857 5.384756 7.007777 7.187421 6.409563 8.539267 2.550328 8.198614 1.519454 0.000000 5.339747 1.757540 7.295290 6.538960 9.987947 4.672786 11.099339 5.875388 7.921448 1.353094 1.330627 2.195391 2.147043 6.328517 7.482291 6.853506 4.773406 3.718070 3.956166 2.794451 9.182742 5.295437 9.818310 9.121532 0.000000 4.717445 8.344171 5.798210 8.477715 4.634873 8.632509 3.620588 6.059217 3.451559 9.106946 8.504079 9.416164 9.064881 5.416714 4.792533 5.486999 6.930381 7.062681 6.383017 8.296706 3.480574 8.044403 2.536378 1.399547 8.536955 0.000000 4.684720 9.286714 6.841519 9.191849 3.993599 9.604588 2.895531 6.498537 3.758889 10.058936 8.967131 10.170122 9.535563 5.381926 4.959183 6.172966 7.506316 7.488154 6.469683 8.807676 3.272925 8.838260 2.531707 1.401489 9.324367 2.416754 0.000000 4.902032 8.218497 6.711102 9.131416 5.799588 8.978776 4.776697 6.672032 4.495389 8.560585 8.013123 8.707171 8.384211 6.008541 5.703627 6.330473 7.341937 7.229818 6.402737 8.314908 4.670930 8.529693 3.823089 2.428010 8.132031 1.398021 2.792916 0.000000 4.874832 9.179184 7.631371 9.800680 5.298671 9.920730 4.247620 7.076108 4.735051 9.573128 8.509483 9.523941 8.897786 5.979917 5.845192 6.934842 7.891547 7.650702 6.494410 8.830113 4.516018 9.285466 3.815468 2.424477 8.961140 2.788943 1.393896 2.416719 0.000000 4.978422 8.651235 7.573655 9.771331 6.079029 9.621027 5.030677 7.155411 5.047360 8.809706 8.014561 8.763833 8.292523 6.270421 6.175993 7.005545 7.811967 7.522656 6.458009 8.584496 5.096673 9.138357 4.324055 2.804983 8.355781 2.419242 2.421279 1.395154 1.398857 0.000000 7.408692 3.261468 8.594388 8.019293 11.775427 5.871170 12.619908 7.741319 9.560323 1.456086 3.600897 2.457778 3.511693 8.382655 9.288613 8.457210 6.645474 5.886787 6.299300 4.973815 10.835521 6.799723 11.264537 10.510821 2.546930 9.647079 10.878798 9.131331 10.429721 9.550370 0.000000 6.099533 10.693708 6.295401 8.870438 1.923744 10.024759 0.977461 6.621369 3.542948 12.162806 11.063038 12.555250 11.923323 5.673886 4.533179 5.839733 7.970139 8.471013 7.867319 9.962467 2.191707 8.993278 1.905111 3.097041 11.233906 4.346752 3.451698 5.518660 4.840157 5.722588 12.879150 0.000000 2.993640 6.771370 3.293348 5.870950 3.165698 6.393104 3.931787 3.450792 1.011982 8.273520 7.464641 8.835412 8.380296 2.944295 2.117876 2.785508 4.527132 4.969601 4.607950 6.369524 2.039719 5.595776 2.586660 2.653851 7.397401 2.743519 3.586502 3.704135 4.365366 4.415409 8.875926 4.079342 0.000000 2.432215 6.073386 4.124336 4.421220 4.245504 5.365338 6.380098 2.142802 3.372753 8.045114 6.534139 8.552182 7.729198 1.092181 2.267965 2.927542 3.035229 3.283524 2.942966 4.668861 4.180140 4.297321 5.558718 5.738835 6.779410 6.258269 5.863104 6.826592 6.469160 6.924682 8.998524 5.983795 3.881728 0.000000 3.755384 7.479361 3.078868 4.763723 2.383076 6.210325 4.783794 2.780923 2.054485 9.568507 8.407361 10.216486 9.571493 2.217740 1.090993 2.229210 4.175840 4.974955 4.903505 6.440966 2.516232 5.034722 4.049397 4.827715 8.415859 5.490453 5.365035 6.497958 6.392528 6.899267 10.289471 4.274874 2.965975 2.460942 0.000000 2.423873 4.389740 5.774039 5.282586 6.709686 5.038828 8.332910 3.459314 5.315806 5.803240 3.945366 6.079152 5.095702 3.024891 4.572070 4.720977 3.157898 2.157010 1.096616 2.915880 6.318890 4.530733 7.355595 6.964805 4.524697 7.107268 6.855683 7.128288 6.882938 7.016875 7.002094 8.170316 5.320871 2.872523 5.169856 0.000000 2.378223 3.381684 5.777509 5.672534 7.202910 4.848087 8.429027 3.836896 5.404625 4.353413 2.698880 4.630609 3.784110 3.646461 4.978051 4.914906 3.335012 2.144775 1.094407 2.643744 6.526860 4.657291 7.291603 6.652545 3.197322 6.458488 6.652653 6.247006 6.453446 6.243537 5.537881 8.462533 5.078325 3.983600 5.837383 1.755142 0.000000 4.407639 2.416157 6.499993 5.104674 8.867392 3.851181 10.473625 4.512601 7.124440 3.947852 2.465324 4.492964 3.781620 4.898244 6.305349 5.799521 3.366900 2.160513 2.584308 1.090788 8.339601 4.039856 9.320431 8.892017 2.629585 8.692150 8.997791 8.583762 8.898980 8.688203 5.044252 10.383991 6.928251 4.989557 7.017705 2.672153 2.469026 0.000000 5.005417 2.363709 5.726068 3.685842 8.856110 2.339665 10.682458 4.047851 7.120273 4.769313 3.945251 5.667113 5.247936 4.906006 6.105560 5.241747 2.683545 2.159821 3.408312 1.086182 8.392272 2.678344 9.497141 9.317548 3.551954 9.116235 9.644623 9.234161 9.761204 9.557523 5.467343 10.519605 7.008049 5.043613 6.732105 3.645355 3.686562 1.788594 0.000000 5.549365 9.391274 5.040627 8.049619 3.017704 8.839037 2.072198 5.922460 2.777815 10.750845 10.061603 11.264122 10.866279 5.368571 4.117054 4.922302 7.117876 7.675672 7.277950 9.080877 2.137413 8.006867 1.102334 2.142468 9.990974 2.607391 3.410422 3.999489 4.559309 4.796954 11.242053 2.585791 2.720607 6.103546 4.383136 7.904696 7.711950 9.647050 9.681667 0.000000 5.108489 8.275848 5.334713 8.187235 4.819871 8.354531 3.922456 5.999969 3.487660 9.169699 8.765586 9.612500 9.374457 5.594627 4.797506 5.248168 6.856655 7.145208 6.685178 8.358766 3.631999 7.804123 2.738660 2.157353 8.633664 1.087461 3.403396 2.155537 3.876220 3.402687 9.564455 4.621512 2.713446 6.527704 5.512407 7.501528 6.799624 8.873746 9.110203 2.359127 0.000000 5.047756 9.896885 7.194867 9.449482 3.645190 10.058475 2.630856 6.758972 4.001371 10.792984 9.548743 10.892424 10.170131 5.524886 5.078403 6.452489 7.853166 7.871334 6.825941 9.236061 3.257031 9.196922 2.718993 2.151152 9.974588 3.397270 1.085403 3.878219 2.157741 3.407625 11.678660 2.977721 4.095396 5.829123 5.275910 7.067156 7.120553 9.394983 10.024761 3.753149 4.295832 0.000000 5.397678 8.039227 6.970759 9.341053 6.686975 8.967968 5.708971 7.049248 5.176725 8.174050 7.892835 8.334867 8.165143 6.569790 6.314005 6.715379 7.567556 7.424727 6.707718 8.379756 5.508245 8.659474 4.689133 3.408841 7.900091 2.154140 3.878695 1.085824 3.403208 2.156443 8.611420 6.468003 4.275571 7.460174 7.189714 7.526235 6.429008 8.673687 9.307404 4.675370 2.476766 4.963945 0.000000 5.349330 9.709840 8.489794 10.476756 5.903008 10.584952 4.913173 7.716401 5.544198 9.968687 8.762208 9.789875 9.073992 6.520582 6.539662 7.703874 8.491990 8.136420 6.857533 9.265451 5.275060 9.944565 4.681307 3.406637 9.355413 3.874994 2.150800 3.401472 1.086068 2.157756 10.919787 5.419408 5.270234 6.867111 7.019406 7.102556 6.776225 9.216032 10.215196 5.515921 4.962225 2.483775 4.301970 0.000000 5.516031 8.805843 8.396673 10.427286 7.114747 10.080665 6.086678 7.844767 6.013419 8.627192 7.889246 8.434159 7.990358 6.988380 7.058844 7.816089 8.359684 7.921004 6.795953 8.845369 6.143326 9.698749 5.409856 3.890819 8.299904 3.404288 3.404736 2.155666 2.158553 1.085838 9.381313 6.777257 5.343180 7.615539 7.825292 7.331699 6.417055 8.851170 9.866575 5.862545 4.300115 4.304979 2.486860 2.486557 0.000000 7.825574 3.151165 8.648434 7.721871 12.128897 5.490268 13.147097 7.819052 9.930135 2.094538 4.018606 3.198613 4.126945 8.602552 9.522757 8.567239 6.614414 5.943929 6.579877 4.867151 11.243934 6.543140 11.781761 11.138258 2.855199 10.322170 11.556147 9.915513 11.199890 10.379516 1.091864 13.346271 9.310467 9.172117 10.477413 7.235450 5.941220 5.010737 5.148651 11.734376 10.186493 12.316924 9.434067 11.710990 10.279856 0.000000 8.255935 4.314206 9.619431 9.107210 12.669226 6.954988 13.391173 8.766357 10.454935 2.063952 4.194712 2.503721 3.751906 9.339956 10.253204 9.475637 7.695312 6.883358 7.178638 5.958888 11.700310 7.885901 12.047671 11.205963 3.366659 10.291636 11.521557 9.660430 10.967092 10.023515 1.088594 13.695964 9.732638 9.949517 11.268931 7.841971 6.336264 5.917539 6.468741 12.032017 10.239747 12.350408 9.076169 11.411390 9.747449 1.783968 0.000000 7.118490 3.312146 7.994268 7.751681 11.247536 5.673912 11.978020 7.395946 8.991216 2.101416 4.051189 3.130475 4.094257 8.068743 8.820454 7.955863 6.408650 5.800591 6.233692 5.115102 10.254607 6.557963 10.601613 9.867312 2.933213 8.925010 10.337907 8.445477 9.931913 8.988612 1.092252 12.279693 8.250134 8.791280 9.849949 7.064905 5.522299 5.363310 5.652169 10.499857 8.760810 11.184942 7.864539 10.505598 8.867871 1.785727 1.783749 0.000000 0.1813839 0.0743965 0.0582859 1 -2197.28672881 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 2.78D+02 4.35D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 5.76D+01 1.06D+00. 144 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 5.92D-01 1.10D-01. 144 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 3.80D-03 7.06D-03. 144 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 8.22D-06 4.09D-04. 134 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 1.24D-08 7.67D-06. 40 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 1.42D-11 2.58D-07. 3 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 1.56D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 897 with 147 vectors. Isotropic polarizability for W= 0.000000 359.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.80552 2.81040 2.83687 2.85470 2.85824 2.87155 2.87790 2.88640 2.89864 2.91875 2.92118 2.94528 2.95664 2.96530 2.97957 3.00664 3.01834 3.02359 3.05618 3.07394 3.08041 3.11065 3.13306 3.14697 3.19426 3.21248 3.22400 3.23760 3.24813 3.27137 3.29467 3.31582 3.33249 3.35475 3.38176 3.39915 3.41487 3.43250 3.44482 3.45825 3.47704 3.50179 3.50718 3.52095 3.52810 3.69879 3.87977 3.89257 3.92365 3.96233 3.97666 4.01849 4.09310 4.11607 4.12962 4.13793 4.15700 4.18396 4.18658 4.19777 4.23444 4.28174 4.31425 4.37484 4.40791 4.42416 4.45175 4.48941 4.50040 4.52020 4.52957 4.61818 4.66629 4.71451 4.83816 4.95080 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 S S 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 H H H H H H H H H H H H H H H H H 0.067197 0.170858 -0.505985 -0.630643 -0.561765 -0.622613 -0.579654 -0.485086 -0.503287 -0.296521 -0.380063 -0.089654 -0.131113 -0.064783 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5597 11.7663 22.6667 26.2307 27.6377 34.7321 38.5632 49.0094 63.1610 75.0066 77.5331 84.5130 97.6141 117.4575 121.9627 136.7038 153.0758 168.1454 197.8967 203.3186 212.8474 232.0295 235.8511 257.8009 267.3871 287.7969 320.3812 340.9251 350.6963 367.1811 382.1710 417.0149 417.4879 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