Gaussian 16 GINC-DIZZY GMALLOCI cephapirin opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (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 406.32839999999976 -1 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;3;4;5;6;7;8;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4078,1.6016,-1.9718;5.26,-.4368,-.7075;1.3193,.7654,2.2628;-4.6848,.2719,-.5572;-1.7174,.1295,2.9316;-1.5411,-1.8181,1.7457;3.9905,1.8346,1.0001;-6.1112,-1.5447,-.5033;-.3533,1.1177,.6382;2.3387,1.8679,-.6308;1.4566,-2.9733,-.3408;-.1999,2.2247,-.2881;1.2511,2.3316,.2301;.814,1.2872,1.2965;-1.4303,.2909,.6546;-2.3072,.2514,-.3767;-2.1176,1.0388,-1.6714;-3.5687,-.5781,-.3979;-1.5654,-.6056,1.8124;3.6341,1.6564,-.1636;4.5866,1.1598,-1.2248;-5.9115,-.341,-.5951;3.7744,-1.4267,-.5641;-6.996,.679,-.7664;2.9568,-1.623,-1.6716;3.4346,-2.0029,.6548;1.8196,-2.3976,-1.5089;2.2759,-2.7605,.7134;2.1852,1.6817,-1.6116;-.8029,3.123,-.1557;1.7281,3.2938,.4164;-2.7534,1.9085,-1.506;-2.3871,.3028,-2.4289;-3.686,-1.0361,.5843;-3.5451,-1.2025,-1.2911;5.3779,1.9094,-1.2338;3.9518,1.027,-2.1008;-7.3445,1.0068,.213;-6.6064,1.5344,-1.3184;-7.8259,.2378,-1.3184;3.2001,-1.1827,-2.6386;4.058,-1.8648,1.5382;1.1626,-2.5664,-2.3621;1.9879,-3.2228,1.6576; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cephapirin 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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 22 23 23 24 24 24 25 25 26 26 27 28 12 17 21 23 14 18 22 19 19 20 22 12 14 15 13 20 29 27 28 13 30 14 31 16 19 17 18 32 33 34 35 21 36 37 24 25 26 38 39 40 27 41 28 42 43 44 1.8073 1.8249 1.8084 1.7909 1.2089 1.4119 1.3718 1.3476 1.2146 1.23 1.2236 1.4516 1.3508 1.3579 1.4625 1.3932 1.01 1.3519 1.352 1.5445 1.09 1.5553 1.09 1.3543 1.4705 1.5272 1.5099 1.09 1.09 1.09 1.09 1.51 1.09 1.09 1.4986 1.3905 1.3904 1.09 1.09 1.09 1.3855 1.09 1.3856 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 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 12 21 18 12 12 14 13 13 20 27 1 1 1 9 9 13 10 10 10 12 12 14 3 3 9 9 9 16 15 15 17 1 1 1 16 16 32 4 4 4 16 16 34 5 5 6 7 7 10 2 2 2 20 20 36 4 4 8 2 2 25 22 22 22 38 38 39 23 23 27 23 23 28 11 11 25 11 11 26 1 2 4 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 17 23 22 14 15 15 20 29 29 28 9 13 30 13 30 30 12 14 31 14 31 31 9 13 13 16 19 19 17 18 18 16 32 33 32 33 33 16 34 35 34 35 35 6 15 15 10 21 21 20 36 37 36 37 37 8 24 24 25 26 26 38 39 40 39 40 40 27 41 41 28 42 42 25 43 43 26 44 44 93.4828 101.6546 116.1682 97.1215 123.7721 139.1063 122.8309 121.1356 116.0335 116.3583 108.6275 116.3921 109.4888 86.4431 119.5071 114.9599 118.6326 113.5582 93.1591 85.3851 121.9745 126.7675 134.1551 136.0915 89.5975 121.4753 116.9741 121.4862 123.3786 124.5885 112.0288 114.5118 108.9927 108.9928 102.143 102.1429 119.9999 109.3464 105.6352 105.6356 107.9438 107.9435 119.9997 126.3283 109.3717 124.3 124.3791 121.9897 113.6262 108.9187 109.8268 109.8266 103.7418 103.7422 120.0002 125.6888 110.2538 124.0573 120.1317 120.1309 119.7374 109.4712 109.4713 109.4714 109.4711 109.4708 109.4715 117.9039 121.219 120.8771 117.9062 121.2103 120.8835 124.0502 116.6502 119.2997 124.0441 116.6529 119.303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 12 23 23 23 21 21 22 22 22 18 18 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 29 29 29 13 13 29 29 28 28 27 27 1 1 1 9 9 9 30 30 30 10 10 12 12 31 31 9 9 19 19 9 9 16 16 15 15 15 18 18 18 15 15 15 17 17 17 7 7 7 10 10 10 4 4 4 8 8 8 2 2 26 26 2 2 25 25 23 23 41 41 23 23 42 42 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 12 12 12 17 17 17 21 21 21 23 23 18 18 18 22 22 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 27 27 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 13 30 16 32 33 20 36 37 25 26 16 34 35 8 24 1 13 30 1 13 30 3 13 3 13 16 19 16 19 12 14 31 12 14 31 7 21 7 21 25 43 26 44 10 14 31 10 14 31 10 14 31 3 9 3 9 3 9 17 18 17 18 5 6 5 6 1 32 33 1 32 33 4 34 35 4 34 35 2 36 37 2 36 37 38 39 40 38 39 40 27 41 27 41 28 42 28 42 11 43 11 43 11 44 11 44 60.994 156.398 -71.1221 -46.6904 66.9778 -160.3584 59.9993 172.9857 -52.9873 59.9973 -120.0567 179.9956 -64.0707 64.062 0.0048 179.9718 126.3308 9.6488 -107.1354 -53.5969 -170.2788 72.9369 174.5912 -9.5624 -5.5006 170.3457 14.7683 -168.1093 -165.1221 12.0004 -166.0381 -68.1033 64.5884 13.9619 111.8967 -115.4116 -0.0019 179.2009 179.9981 -0.7991 -0.0217 179.9783 0.0184 -179.9816 -3.0046 -117.3841 111.5041 106.0471 -8.3324 -139.4442 -132.9296 112.6909 -18.4209 65.3519 -110.3507 -175.3557 8.9416 -48.2793 136.018 4.574 -176.2137 -172.4186 6.7937 62.8924 -117.1289 -119.9855 59.9932 18.9661 -98.6782 136.6104 -160.3343 82.0214 -42.69 120.3198 5.8669 -125.227 -60.3898 -174.8427 54.0634 58.2341 -58.6977 175.1658 -120.9902 122.078 -4.0585 -90.7343 29.2656 149.2661 89.2333 -150.7668 -30.7663 179.9501 -0.0501 0.0039 -179.9964 -179.9531 0.0467 -0.0068 179.993 0.0111 -179.9889 -179.9887 0.0113 -0.0047 179.9953 179.9955 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 52 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00086 0.00177 0.00188 0.00247 0.00281 0.00409 0.00686 0.00790 0.01033 0.01356 0.01562 0.01706 0.01708 0.01929 0.01951 0.02049 0.02175 0.02245 0.02256 0.02276 0.02290 0.02310 0.02407 0.02559 0.03373 0.03567 0.03761 0.03971 0.04555 0.04863 0.04988 0.05570 0.06142 0.06509 0.06726 0.06952 0.07134 0.07306 0.07348 0.07652 0.07693 0.08636 0.10830 0.11086 0.11842 0.11940 0.12421 0.13031 0.13799 0.14334 0.15814 0.15956 0.15970 0.15997 0.16028 0.16047 0.16106 0.16763 0.18338 0.21131 0.21639 0.21846 0.22072 0.22372 0.22793 0.22880 0.23296 0.23702 0.23862 0.24004 0.24448 0.24520 0.24913 0.25050 0.25157 0.25351 0.25512 0.26004 0.26158 0.26352 0.26648 0.27237 0.27775 0.28963 0.31208 0.31727 0.32592 0.32879 0.34177 0.34223 0.34482 0.34638 0.34727 0.34771 0.34788 0.34809 0.34811 0.34814 0.34819 0.34828 0.34849 0.34867 0.34929 0.35182 0.37596 0.38649 0.38845 0.42677 0.43447 0.45553 0.46007 0.46872 0.47738 0.48175 0.48790 0.50065 0.51132 0.52916 0.53619 0.57328 0.62808 0.91228 0.93368 0.95168 1.00292 -8.28145102e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.46335 3.48941 3.44034 3.35847 2.28778 2.76709 2.54317 2.36839 2.37550 2.31347 2.30027 2.76138 2.61769 2.65778 2.70960 2.58444 1.91094 2.53086 2.53883 2.95349 2.06430 2.93522 2.06220 2.55882 2.93246 2.87020 2.83670 2.06882 2.06856 2.05533 2.07122 2.89875 2.06914 2.06467 2.85222 2.64524 2.65337 2.06685 2.06674 2.05869 2.63749 2.04630 2.62746 2.05095 2.05672 2.05633 1.62888 1.82029 2.02736 1.66095 2.21827 2.32775 2.13230 2.06816 2.08266 2.02877 1.93300 2.05105 1.91335 1.53737 1.97687 2.02434 2.10023 2.03545 1.88101 1.48073 1.95966 1.98574 2.33314 2.35581 1.59262 2.06960 2.00241 2.20925 2.18134 2.11976 1.98203 2.03044 1.88944 1.82838 1.93444 1.91071 1.86061 1.87682 1.92046 1.87717 1.94717 1.94227 1.89867 2.25156 1.99033 2.04117 2.15045 2.15047 1.98195 2.00603 1.81181 1.92276 1.88067 1.96119 1.86974 2.15690 1.94029 2.18600 2.19086 2.03922 2.05310 1.91951 1.92067 1.91490 1.87530 1.91613 1.91700 2.06860 2.13955 2.07502 2.07481 2.11433 2.09404 2.17344 2.03135 2.07840 2.16764 2.03089 2.08466 0.95531 2.68385 -1.23863 -0.81356 1.37745 -2.92550 1.28576 -2.94797 -0.95104 -0.07524 3.06791 3.02200 -1.13710 0.92851 0.00147 -3.14128 1.96143 -0.11192 -2.16390 -0.81157 -2.88491 1.34629 -2.97269 0.11258 -0.23753 2.84774 0.20904 -2.87026 -2.41628 0.78761 2.15642 -2.37830 -0.12049 -0.99822 0.75025 3.00806 -0.01144 -3.12658 -3.13988 0.02816 -0.00026 -3.13957 -0.00231 3.14148 0.19499 -1.86335 2.43705 2.15811 0.09977 -1.88301 -2.11711 2.10774 0.12495 0.85882 -2.22519 2.97878 -0.10523 -1.34792 1.85125 0.02004 -3.10898 3.09115 -0.03787 0.66373 -2.49357 -2.40973 0.71616 0.41248 -1.75561 2.48001 -2.74081 1.37429 -0.67329 2.12546 0.01810 -2.10608 -1.00490 -3.11225 1.04675 0.51815 -1.49191 2.73553 -2.64989 1.62323 -0.43251 -1.03701 1.02563 3.13681 2.10340 -2.11714 -0.00596 3.13975 -0.00749 -0.00341 3.13254 3.14129 -0.00280 0.00112 3.14022 0.00313 -3.14079 -3.13302 0.00624 0.00187 3.14121 -3.13726 0.00208 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 3.46335 3.48941 3.44034 3.35847 2.28778 2.76709 2.54317 2.36839 2.37550 2.31347 2.30027 2.76138 2.61770 2.65778 2.70960 2.58444 1.91094 2.53086 2.53883 2.95349 2.06430 2.93522 2.06220 2.55882 2.93246 2.87020 2.83670 2.06882 2.06856 2.05533 2.07122 2.89875 2.06914 2.06467 2.85222 2.64524 2.65337 2.06685 2.06674 2.05869 2.63749 2.04630 2.62746 2.05095 2.05672 2.05633 1.62888 1.82029 2.02736 1.66095 2.21827 2.32775 2.13230 2.06816 2.08266 2.02877 1.93300 2.05105 1.91335 1.53737 1.97687 2.02434 2.10023 2.03544 1.88101 1.48073 1.95966 1.98574 2.33314 2.35580 1.59262 2.06960 2.00241 2.20925 2.18134 2.11976 1.98203 2.03044 1.88944 1.82838 1.93444 1.91071 1.86062 1.87682 1.92046 1.87717 1.94717 1.94227 1.89867 2.25156 1.99033 2.04117 2.15045 2.15047 1.98195 2.00603 1.81181 1.92276 1.88067 1.96119 1.86974 2.15690 1.94029 2.18600 2.19086 2.03922 2.05310 1.91951 1.92067 1.91490 1.87530 1.91613 1.91700 2.06860 2.13955 2.07502 2.07481 2.11433 2.09404 2.17344 2.03135 2.07840 2.16764 2.03089 2.08466 0.95531 2.68385 -1.23864 -0.81356 1.37745 -2.92550 1.28577 -2.94795 -0.95103 -0.07526 3.06789 3.02197 -1.13713 0.92848 0.00147 -3.14128 1.96143 -0.11192 -2.16390 -0.81156 -2.88491 1.34630 -2.97269 0.11258 -0.23754 2.84774 0.20903 -2.87026 -2.41628 0.78761 2.15643 -2.37829 -0.12048 -0.99821 0.75025 3.00807 -0.01144 -3.12658 -3.13988 0.02816 -0.00026 -3.13957 -0.00231 3.14148 0.19498 -1.86335 2.43705 2.15811 0.09977 -1.88301 -2.11711 2.10773 0.12495 0.85882 -2.22518 2.97878 -0.10523 -1.34792 1.85125 0.02003 -3.10899 3.09115 -0.03787 0.66373 -2.49356 -2.40972 0.71616 0.41248 -1.75560 2.48001 -2.74081 1.37429 -0.67328 2.12546 0.01810 -2.10608 -1.00490 -3.11225 1.04675 0.51816 -1.49191 2.73554 -2.64988 1.62324 -0.43251 -1.03701 1.02564 3.13682 2.10340 -2.11714 -0.00596 3.13975 -0.00749 -0.00341 3.13254 3.14129 -0.00280 0.00112 3.14022 0.00313 -3.14079 -3.13302 0.00624 0.00187 3.14121 -3.13726 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000141 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.198975e-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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 22 23 23 24 24 24 25 25 26 26 27 28 12 17 21 23 14 18 22 19 19 20 22 12 14 15 13 20 29 27 28 13 30 14 31 16 19 17 18 32 33 34 35 21 36 37 24 25 26 38 39 40 27 41 28 42 43 44 1.8327 1.8465 1.8206 1.7772 1.2106 1.4643 1.3458 1.2533 1.2571 1.2242 1.2173 1.4613 1.3852 1.4064 1.4339 1.3676 1.0112 1.3393 1.3435 1.5629 1.0924 1.5533 1.0913 1.3541 1.5518 1.5188 1.5011 1.0948 1.0946 1.0876 1.096 1.534 1.0949 1.0926 1.5093 1.3998 1.4041 1.0937 1.0937 1.0894 1.3957 1.0829 1.3904 1.0853 1.0884 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 21 18 12 12 14 13 13 20 27 1 1 1 9 9 13 10 10 10 12 12 14 3 3 9 9 9 16 15 15 17 1 1 1 16 16 32 4 4 4 16 16 34 5 5 6 7 7 10 2 2 2 20 20 36 4 4 8 2 2 25 22 22 22 38 38 39 23 23 27 23 23 28 11 11 25 11 11 26 1 2 4 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 17 23 22 14 15 15 20 29 29 28 9 13 30 13 30 30 12 14 31 14 31 31 9 13 13 16 19 19 17 18 18 16 32 33 32 33 33 16 34 35 34 35 35 6 15 15 10 21 21 20 36 37 36 37 37 8 24 24 25 26 26 38 39 40 39 40 40 27 41 41 28 42 42 25 43 43 26 44 44 93.3282 104.2947 116.159 95.1653 127.0978 133.3702 122.1716 118.4968 119.3275 116.2401 110.753 117.5164 109.6267 88.0846 113.2663 115.9862 120.3342 116.6224 107.7742 84.8395 112.2803 113.7743 133.6791 134.9777 91.2503 118.5793 114.7294 126.5808 124.9813 121.4534 113.5618 116.3358 108.257 104.7585 110.8353 109.4757 106.6054 107.5338 110.0344 107.5538 111.5644 111.284 108.7858 129.0051 114.0373 116.9502 123.2117 123.2128 113.5571 114.9371 103.8093 110.1659 107.7546 112.3681 107.128 123.5813 111.1702 125.2485 125.527 116.8387 117.6342 109.9799 110.0465 109.7156 107.4466 109.7859 109.8359 118.5221 122.5871 118.8901 118.878 121.142 119.9799 124.5287 116.3878 119.0834 124.1966 116.3613 119.442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 12 12 12 23 23 23 21 21 22 22 22 18 18 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 29 29 29 13 13 29 29 28 28 27 27 1 1 1 9 9 9 30 30 30 10 10 12 12 31 31 9 9 19 19 9 9 16 16 15 15 15 18 18 18 15 15 15 17 17 17 7 7 7 10 10 10 4 4 4 8 8 8 2 2 26 26 2 2 25 25 23 23 41 41 23 23 42 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 12 12 12 17 17 17 21 21 21 23 23 18 18 18 22 22 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 27 27 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 13 30 16 32 33 20 36 37 25 26 16 34 35 8 24 1 13 30 1 13 30 3 13 3 13 16 19 16 19 12 14 31 12 14 31 7 21 7 21 25 43 26 44 10 14 31 10 14 31 10 14 31 3 9 3 9 3 9 17 18 17 18 5 6 5 6 1 32 33 1 32 33 4 34 35 4 34 35 2 36 37 2 36 37 38 39 40 38 39 40 27 41 27 41 28 42 28 42 11 43 11 43 11 44 11 54.7353 153.7735 -70.9685 -46.6134 78.9221 -167.6186 73.6688 -168.906 -54.4907 -4.3109 175.778 173.1477 -65.1508 53.1997 0.084 -179.9824 112.3814 -6.4126 -123.9823 -46.4994 -165.2934 77.1369 -170.3224 6.4506 -13.6096 163.1634 11.9769 -164.4537 -138.4428 45.1267 123.5536 -136.2667 -6.9035 -57.1938 42.986 172.3491 -0.6554 -179.14 -179.902 1.6134 -0.0147 -179.8844 -0.1321 179.9933 11.1719 -106.7622 139.6327 123.6505 5.7164 -107.8887 -121.3016 120.7643 7.1592 49.207 -127.4937 170.6713 -6.0294 -77.2303 106.069 1.148 -178.1317 177.1098 -2.1699 38.0289 -142.8709 -138.0671 41.033 23.6334 -100.5889 142.0939 -157.037 78.7407 -38.5765 121.7797 1.0371 -120.6698 -57.5764 -178.319 59.9741 29.6879 -85.4802 156.7344 -151.8275 93.0043 -24.781 -59.4164 58.7644 179.7261 120.5159 -121.3033 -0.3416 179.8944 -0.4293 -0.1951 179.4811 179.9826 -0.1602 0.0643 179.9215 0.1795 -179.9541 -179.509 0.3575 0.1071 179.9781 -179.7518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.12119 1.14057 1.14428 1.14756 1.15113 1.16874 1.17839 1.18623 1.20729 1.21203 1.21825 1.23368 1.24038 1.24749 1.27068 1.27550 1.30651 1.30740 1.32256 1.32636 1.34709 1.34902 1.35521 1.38084 1.38416 1.39117 1.40155 1.41208 1.42727 1.43524 1.43688 1.45670 1.46444 1.47520 1.48028 1.49252 1.50494 1.52240 1.52368 1.52875 1.54689 1.57183 1.59303 1.61126 1.62924 1.65005 1.66856 1.67081 1.67275 1.68580 1.70994 1.71775 1.72132 1.73141 1.73659 1.75006 1.76091 1.77018 1.77550 1.78235 1.79594 1.79865 1.80309 1.81828 1.81859 1.82809 1.83355 1.84624 1.85173 1.86161 1.86573 1.87887 1.88598 1.88974 1.89906 1.90075 1.90723 1.92080 1.92947 1.93719 1.94743 1.94998 1.95817 1.96522 1.97533 1.98200 1.98575 1.99314 1.99601 2.02366 2.02854 2.03130 2.04145 2.04618 2.05029 2.06338 2.06504 2.06799 2.06909 2.08066 2.08804 2.10111 2.11684 2.12211 2.12248 2.13699 2.14336 2.15032 2.15608 2.17137 2.20033 2.22565 2.23051 2.23915 2.24783 2.25889 2.26411 2.27039 2.28309 2.29516 2.30712 2.32201 2.32328 2.32739 2.33022 2.33880 2.37295 2.38736 2.39562 2.40302 2.41267 2.42069 2.43470 2.44396 2.46448 2.47912 2.48481 2.49753 2.50452 2.51591 2.52343 2.53053 2.53300 2.54344 2.55376 2.56668 2.58106 2.58477 2.58535 2.61025 2.61472 2.61933 2.62580 2.64369 2.65383 2.66265 2.67001 2.67502 2.67765 2.68280 2.68951 2.70946 2.72534 2.72678 2.73468 2.75351 2.76046 2.76655 2.78936 2.80554 2.82584 2.83319 2.84075 2.85948 2.87000 2.87642 2.88272 2.89350 2.90436 2.93027 2.94737 2.96577 2.97448 3.00387 3.01374 3.04053 3.05756 3.09071 3.09426 3.11598 3.12751 3.17474 3.21905 3.22858 3.24792 3.25058 3.25662 3.27231 3.30172 3.31626 3.33277 3.33802 3.41753 3.42486 3.44587 3.44894 3.45262 3.48713 3.50727 3.51383 3.74078 3.90158 3.94156 3.95910 4.02157 4.06807 4.08460 4.12125 4.12781 4.13379 4.15955 4.17093 4.19420 4.23008 4.24913 4.30048 4.31761 4.33392 4.38491 4.41251 4.43124 4.48733 4.51712 4.58145 4.59073 4.63012 4.66884 4.69602 4.95283 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 S S O O O O O O N N N 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 0.064464 0.159851 -0.510154 -0.471782 -0.634416 -0.636071 -0.529418 -0.518300 -0.480780 -0.504026 -0.476481 -0.063465 -0.061427 0.583336 0.202880 0.011832 -0.389495 0.001153 0.484314 0.600990 -0.453875 0.602660 -0.069687 -0.388685 -0.110092 -0.118211 0.087403 0.087735 0.302665 0.168073 0.175922 0.169075 0.156855 0.140349 0.121240 0.206436 0.175147 0.153554 0.152688 0.139114 0.109105 0.123512 0.118762 0.117250 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.8961 12.4904 -10.0430 19.9597 -263.2053 -202.5679 -190.3680 -38.1088 -1.3416 13.0348 -44.4916 16.1458 28.3458 -38.1088 -1.3416 13.0348 326.0692 100.9900 80.1213 -85.4573 278.0987 3.7241 34.5899 35.6376 -1.3876 -11.7587 -23539.0849 -3111.7736 -1417.2847 603.2143 -889.5960 1780.2197 623.5678 -228.1565 583.1275 -4500.5627 -4178.5339 -745.5575 257.6518 -121.7625 530.6251 0 -2069.5990425 4.252E-9 5.669E-7 -33.078402,12.0040225,21.0743794,-28.3329896,-0.9974564,9.6910411 C01 [X(C17H16N3O6S2)] 4.5906238 4.9468182 -4.3990837 0.000000019 0.000000650 0.000000781 0.000000028 0.000000898 0.000000799 0.000000036 -0.000000738 -0.000000899 -0.000000115 -0.000000280 0.000000179 -0.000000161 -0.000001595 -0.000000992 0.000000061 -0.000000865 -0.000001562 -0.000000209 -0.000000217 0.000001077 0.000000063 0.000000014 -0.000000544 -0.000000089 -0.000000514 -0.000000030 -0.000000033 0.000000285 0.000000417 0.000000122 -0.000000116 -0.000001276 -0.000000160 -0.000000199 0.000000524 -0.000000066 -0.000000305 0.000000346 -0.000000084 -0.000000436 -0.000000410 -0.000000083 -0.000000468 -0.000000509 0.000000064 -0.000000153 -0.000000004 -0.000000013 0.000000402 0.000000537 0.000000050 -0.000000002 -0.000000353 0.000000035 -0.000000960 -0.000000942 -0.000000055 0.000000305 0.000000802 0.000000081 0.000000977 0.000000714 0.000000046 -0.000000152 0.000000047 0.000000058 0.000000504 0.000000016 -0.000000179 -0.000000362 0.000000632 0.000000148 0.000000280 -0.000000540 0.000000093 0.000000413 -0.000000098 0.000000210 -0.000000039 -0.000001128 0.000000133 0.000000129 -0.000000724 0.000000108 0.000000708 0.000000107 -0.000000247 -0.000000572 0.000001048 -0.000000221 -0.000000735 0.000000643 -0.000000127 0.000000163 0.000001023 0.000000078 0.000000885 0.000000471 0.000000051 -0.000000415 -0.000000837 0.000000168 0.000000472 -0.000000563 0.000000059 0.000001322 0.000001155 0.000000178 0.000001252 0.000000228 -0.000000276 -0.000000924 0.000000790 -0.000000180 -0.000000052 0.000001129 -0.000000137 -0.000000323 0.000000533 0.000000139 0.000000312 -0.000000514 0.000000066 0.000000605 0.000000307 0.000000204 -0.000000207 -0.000001575 0.000000135 0.000000048 -0.000000806 406.32839999999976 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;3;4;5;6;7;8;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1239,1.6784,-1.7196;5.5601,.6438,-1.1629;-.0749,-1.7248,.9643;-5.7129,1.4136,-.6809;-2.9307,-1.2675,2.3726;-4.1222,-2.1613,.6651;3.2079,1.6423,.6091;-7.5596,.3976,-1.4946;-1.4621,.1657,.5141;1.5988,.5343,-.5684;6.1685,-3.4283,.8883;-.7818,1.3747,.0551;.5735,.6881,.422;-.3007,-.561,.7187;-2.7994,-.1981,.2744;-3.5039,.4965,-.6501;-2.9549,1.6414,-1.4836;-4.947,.1903,-.9277;-3.3382,-1.33,1.189;2.862,1.0278,-.3917;3.7932,.7699,-1.583;-7.016,1.3753,-1.0148;5.7116,-.9415,-.3741;-7.6945,2.6897,-.7146;4.6524,-1.8078,-.0791;7.0066,-1.3514,-.0183;4.9393,-3.0235,.5436;7.174,-2.5846,.6017;1.3771,.0336,-1.4186;-1.0411,2.2627,.6361;1.0317,1.1256,1.3106;-3.2674,2.6069,-1.0727;-3.3655,1.5849,-2.4967;-5.3142,-.6135,-.2938;-5.0997,-.0894,-1.9764;3.7428,1.6433,-2.2415;3.4836,-.0961,-2.1729;-7.6102,2.9188,.3515;-7.2043,3.4987,-1.2636;-8.745,2.6342,-.9979;3.6218,-1.5689,-.3104;7.8693,-.7249,-.2214;4.1227,-3.7043,.7765;8.1736,-2.9115,.881; Gaussian 16 GINC-DIZZY GMALLOCI cephapirin 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 0 406.32839999999976 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;9;10;11;3;4;5;6;7;8;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1239,1.6784,-1.7196;5.5601,.6438,-1.1629;-.0749,-1.7248,.9643;-5.7129,1.4136,-.6809;-2.9307,-1.2675,2.3726;-4.1222,-2.1612,.6651;3.2079,1.6423,.6091;-7.5596,.3976,-1.4946;-1.4621,.1657,.5141;1.5988,.5343,-.5684;6.1685,-3.4283,.8883;-.7818,1.3747,.0551;.5735,.6881,.422;-.3007,-.561,.7187;-2.7994,-.1981,.2744;-3.5039,.4965,-.6501;-2.9549,1.6414,-1.4836;-4.947,.1903,-.9277;-3.3382,-1.33,1.189;2.862,1.0278,-.3917;3.7932,.7699,-1.583;-7.016,1.3753,-1.0148;5.7116,-.9415,-.3741;-7.6945,2.6897,-.7146;4.6524,-1.8078,-.0791;7.0066,-1.3514,-.0183;4.9393,-3.0235,.5436;7.174,-2.5846,.6017;1.3771,.0336,-1.4186;-1.0411,2.2627,.6361;1.0317,1.1256,1.3106;-3.2674,2.6069,-1.0727;-3.3655,1.5849,-2.4967;-5.3142,-.6135,-.2938;-5.0997,-.0894,-1.9764;3.7428,1.6433,-2.2415;3.4836,-.0961,-2.1729;-7.6102,2.9188,.3515;-7.2043,3.4987,-1.2636;-8.745,2.6342,-.9979;3.6218,-1.5689,-.3104;7.8693,-.7249,-.2214;4.1227,-3.7043,.7765;8.1736,-2.9115,.881; cephapirin 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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 22 23 23 24 24 24 25 25 26 26 27 28 12 17 21 23 14 18 22 19 19 20 22 12 14 15 13 20 29 27 28 13 30 14 31 16 19 17 18 32 33 34 35 21 36 37 24 25 26 38 39 40 27 41 28 42 43 44 1.8327 1.8465 1.8206 1.7772 1.2106 1.4643 1.3458 1.2533 1.2571 1.2242 1.2173 1.4613 1.3852 1.4064 1.4339 1.3676 1.0112 1.3393 1.3435 1.5629 1.0924 1.5533 1.0913 1.3541 1.5518 1.5188 1.5011 1.0948 1.0946 1.0876 1.096 1.534 1.0949 1.0926 1.5093 1.3998 1.4041 1.0937 1.0937 1.0894 1.3957 1.0829 1.3904 1.0853 1.0884 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 21 18 12 12 14 13 13 20 27 1 1 1 9 9 13 10 10 10 12 12 14 3 3 9 9 9 16 15 15 17 1 1 1 16 16 32 4 4 4 16 16 34 5 5 6 7 7 10 2 2 2 20 20 36 4 4 8 2 2 25 22 22 22 38 38 39 23 23 27 23 23 28 11 11 25 11 11 26 1 2 4 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 17 23 22 14 15 15 20 29 29 28 9 13 30 13 30 30 12 14 31 14 31 31 9 13 13 16 19 19 17 18 18 16 32 33 32 33 33 16 34 35 34 35 35 6 15 15 10 21 21 20 36 37 36 37 37 8 24 24 25 26 26 38 39 40 39 40 40 27 41 41 28 42 42 25 43 43 26 44 44 93.3282 104.2947 116.159 95.1653 127.0978 133.3702 122.1716 118.4968 119.3275 116.2401 110.753 117.5164 109.6267 88.0846 113.2663 115.9862 120.3342 116.6224 107.7742 84.8395 112.2803 113.7743 133.6791 134.9777 91.2503 118.5793 114.7294 126.5808 124.9813 121.4534 113.5618 116.3358 108.257 104.7585 110.8353 109.4757 106.6054 107.5338 110.0344 107.5538 111.5644 111.284 108.7858 129.0051 114.0373 116.9502 123.2117 123.2128 113.5571 114.9371 103.8093 110.1659 107.7546 112.3681 107.128 123.5813 111.1702 125.2485 125.527 116.8387 117.6342 109.9799 110.0465 109.7156 107.4466 109.7859 109.8359 118.5221 122.5871 118.8901 118.878 121.142 119.9799 124.5287 116.3878 119.0834 124.1966 116.3613 119.442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 12 12 12 23 23 23 21 21 22 22 22 18 18 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 29 29 29 13 13 29 29 28 28 27 27 1 1 1 9 9 9 30 30 30 10 10 12 12 31 31 9 9 19 19 9 9 16 16 15 15 15 18 18 18 15 15 15 17 17 17 7 7 7 10 10 10 4 4 4 8 8 8 2 2 26 26 2 2 25 25 23 23 41 41 23 23 42 42 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 12 12 12 17 17 17 21 21 21 23 23 18 18 18 22 22 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 27 27 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 13 30 16 32 33 20 36 37 25 26 16 34 35 8 24 1 13 30 1 13 30 3 13 3 13 16 19 16 19 12 14 31 12 14 31 7 21 7 21 25 43 26 44 10 14 31 10 14 31 10 14 31 3 9 3 9 3 9 17 18 17 18 5 6 5 6 1 32 33 1 32 33 4 34 35 4 34 35 2 36 37 2 36 37 38 39 40 38 39 40 27 41 27 41 28 42 28 42 11 43 11 43 11 44 11 44 54.7353 153.7735 -70.9685 -46.6134 78.9221 -167.6186 73.6688 -168.906 -54.4907 -4.3109 175.778 173.1477 -65.1508 53.1997 0.084 -179.9824 112.3814 -6.4126 -123.9823 -46.4994 -165.2934 77.1369 -170.3224 6.4506 -13.6096 163.1634 11.9769 -164.4537 -138.4428 45.1267 123.5536 -136.2667 -6.9035 -57.1938 42.986 172.3491 -0.6554 -179.14 -179.902 1.6134 -0.0147 -179.8844 -0.1321 179.9933 11.1719 -106.7622 139.6327 123.6505 5.7164 -107.8887 -121.3016 120.7643 7.1592 49.207 -127.4937 170.6713 -6.0294 -77.2303 106.069 1.148 -178.1317 177.1098 -2.1699 38.0289 -142.8709 -138.0671 41.033 23.6334 -100.5889 142.0939 -157.037 78.7407 -38.5765 121.7797 1.0371 -120.6698 -57.5764 -178.319 59.9741 29.6879 -85.4802 156.7344 -151.8275 93.0043 -24.781 -59.4164 58.7644 179.7261 120.5159 -121.3033 -0.3416 179.8944 -0.4293 -0.1951 179.4811 179.9826 -0.1602 0.0643 179.9215 0.1795 -179.9541 -179.509 0.3575 0.1071 179.9781 -179.7518 0.1192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00093 0.00177 0.00181 0.00201 0.00293 0.00319 0.00363 0.00435 0.00740 0.00965 0.01314 0.01410 0.01454 0.01574 0.01617 0.01661 0.02071 0.02142 0.02182 0.02214 0.02541 0.02787 0.03070 0.03205 0.03520 0.03618 0.03873 0.03963 0.04239 0.04687 0.04934 0.04992 0.05499 0.05562 0.05593 0.05620 0.05802 0.05912 0.06183 0.06734 0.07101 0.07695 0.09096 0.09278 0.09397 0.09445 0.10774 0.11413 0.11728 0.11975 0.12098 0.12385 0.12835 0.13003 0.13024 0.13135 0.13520 0.13885 0.15172 0.15907 0.16243 0.16462 0.17088 0.17699 0.18083 0.18641 0.19151 0.19614 0.19747 0.19902 0.20356 0.20752 0.20784 0.21012 0.21658 0.21865 0.22300 0.22701 0.22872 0.23518 0.23802 0.24616 0.24671 0.26385 0.27685 0.28930 0.29311 0.31477 0.32691 0.32871 0.33373 0.33705 0.34047 0.34074 0.34112 0.34200 0.34244 0.34490 0.34551 0.34630 0.34779 0.35227 0.35308 0.35508 0.35817 0.36075 0.36282 0.36793 0.38146 0.38503 0.39763 0.41762 0.44367 0.44989 0.45718 0.46886 0.47624 0.49871 0.54060 0.58774 0.60239 0.76386 0.82625 0.85239 0.85466 Angle between quadratic step and forces= 81.27 degrees. 1 2 0.00001134 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.46335 3.48941 3.44034 3.35847 2.28778 2.76709 2.54317 2.36839 2.37550 2.31347 2.30027 2.76138 2.61769 2.65778 2.70960 2.58444 1.91094 2.53086 2.53883 2.95349 2.06430 2.93522 2.06220 2.55882 2.93246 2.87020 2.83670 2.06882 2.06856 2.05533 2.07122 2.89875 2.06914 2.06467 2.85222 2.64524 2.65337 2.06685 2.06674 2.05869 2.63749 2.04630 2.62746 2.05095 2.05672 2.05633 1.62888 1.82029 2.02736 1.66095 2.21827 2.32775 2.13230 2.06816 2.08266 2.02877 1.93300 2.05105 1.91335 1.53737 1.97687 2.02434 2.10023 2.03545 1.88101 1.48073 1.95966 1.98574 2.33314 2.35581 1.59262 2.06960 2.00241 2.20925 2.18134 2.11976 1.98203 2.03044 1.88944 1.82838 1.93444 1.91071 1.86061 1.87682 1.92046 1.87717 1.94717 1.94227 1.89867 2.25156 1.99033 2.04117 2.15045 2.15047 1.98195 2.00603 1.81181 1.92276 1.88067 1.96119 1.86974 2.15690 1.94029 2.18600 2.19086 2.03922 2.05310 1.91951 1.92067 1.91490 1.87530 1.91613 1.91700 2.06860 2.13955 2.07502 2.07481 2.11433 2.09404 2.17344 2.03135 2.07840 2.16764 2.03089 2.08466 0.95531 2.68385 -1.23863 -0.81356 1.37745 -2.92550 1.28576 -2.94797 -0.95104 -0.07524 3.06791 3.02200 -1.13710 0.92851 0.00147 -3.14128 1.96143 -0.11192 -2.16390 -0.81157 -2.88491 1.34629 -2.97269 0.11258 -0.23753 2.84774 0.20904 -2.87026 -2.41628 0.78761 2.15642 -2.37830 -0.12049 -0.99822 0.75025 3.00806 -0.01144 -3.12658 -3.13988 0.02816 -0.00026 -3.13957 -0.00231 3.14148 0.19499 -1.86335 2.43705 2.15811 0.09977 -1.88301 -2.11711 2.10774 0.12495 0.85882 -2.22519 2.97878 -0.10523 -1.34792 1.85125 0.02004 -3.10898 3.09115 -0.03787 0.66373 -2.49357 -2.40973 0.71616 0.41248 -1.75561 2.48001 -2.74081 1.37429 -0.67329 2.12546 0.01810 -2.10608 -1.00490 -3.11225 1.04675 0.51815 -1.49191 2.73553 -2.64989 1.62323 -0.43251 -1.03701 1.02563 3.13681 2.10340 -2.11714 -0.00596 3.13975 -0.00749 -0.00341 3.13254 3.14129 -0.00280 0.00112 3.14022 0.00313 -3.14079 -3.13302 0.00624 0.00187 3.14121 -3.13726 0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.46335 3.48941 3.44034 3.35847 2.28778 2.76709 2.54317 2.36839 2.37550 2.31347 2.30027 2.76138 2.61770 2.65778 2.70960 2.58444 1.91094 2.53086 2.53883 2.95349 2.06430 2.93522 2.06220 2.55882 2.93246 2.87020 2.83670 2.06882 2.06856 2.05533 2.07122 2.89875 2.06914 2.06467 2.85222 2.64524 2.65337 2.06685 2.06674 2.05869 2.63749 2.04630 2.62746 2.05095 2.05672 2.05633 1.62888 1.82029 2.02736 1.66095 2.21827 2.32775 2.13230 2.06816 2.08266 2.02877 1.93300 2.05105 1.91335 1.53737 1.97687 2.02434 2.10023 2.03544 1.88101 1.48073 1.95966 1.98574 2.33314 2.35581 1.59262 2.06960 2.00241 2.20925 2.18134 2.11976 1.98203 2.03044 1.88944 1.82838 1.93444 1.91071 1.86062 1.87682 1.92046 1.87717 1.94717 1.94227 1.89867 2.25156 1.99033 2.04117 2.15045 2.15047 1.98195 2.00603 1.81181 1.92276 1.88067 1.96119 1.86974 2.15690 1.94029 2.18600 2.19086 2.03922 2.05310 1.91951 1.92067 1.91490 1.87530 1.91613 1.91700 2.06860 2.13955 2.07502 2.07481 2.11433 2.09404 2.17344 2.03135 2.07840 2.16764 2.03089 2.08466 0.95531 2.68385 -1.23863 -0.81356 1.37745 -2.92550 1.28576 -2.94797 -0.95104 -0.07524 3.06790 3.02199 -1.13710 0.92850 0.00147 -3.14128 1.96143 -0.11192 -2.16390 -0.81156 -2.88491 1.34630 -2.97269 0.11258 -0.23754 2.84774 0.20903 -2.87026 -2.41628 0.78761 2.15641 -2.37831 -0.12049 -0.99822 0.75024 3.00806 -0.01144 -3.12658 -3.13988 0.02816 -0.00026 -3.13957 -0.00231 3.14148 0.19499 -1.86335 2.43705 2.15811 0.09977 -1.88301 -2.11711 2.10774 0.12495 0.85882 -2.22519 2.97878 -0.10523 -1.34792 1.85125 0.02004 -3.10899 3.09115 -0.03787 0.66373 -2.49357 -2.40972 0.71616 0.41248 -1.75560 2.48001 -2.74081 1.37429 -0.67328 2.12546 0.01810 -2.10608 -1.00490 -3.11225 1.04675 0.51815 -1.49192 2.73553 -2.64990 1.62323 -0.43252 -1.03701 1.02564 3.13682 2.10340 -2.11714 -0.00596 3.13975 -0.00749 -0.00341 3.13254 3.14129 -0.00280 0.00112 3.14022 0.00313 -3.14079 -3.13302 0.00624 0.00187 3.14121 -3.13726 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000039 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.278600e-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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 21 22 23 23 24 24 24 25 25 26 26 27 28 12 17 21 23 14 18 22 19 19 20 22 12 14 15 13 20 29 27 28 13 30 14 31 16 19 17 18 32 33 34 35 21 36 37 24 25 26 38 39 40 27 41 28 42 43 44 1.8327 1.8465 1.8206 1.7772 1.2106 1.4643 1.3458 1.2533 1.2571 1.2242 1.2173 1.4613 1.3852 1.4064 1.4339 1.3676 1.0112 1.3393 1.3435 1.5629 1.0924 1.5533 1.0913 1.3541 1.5518 1.5188 1.5011 1.0948 1.0946 1.0876 1.096 1.534 1.0949 1.0926 1.5093 1.3998 1.4041 1.0937 1.0937 1.0894 1.3957 1.0829 1.3904 1.0853 1.0884 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 21 18 12 12 14 13 13 20 27 1 1 1 9 9 13 10 10 10 12 12 14 3 3 9 9 9 16 15 15 17 1 1 1 16 16 32 4 4 4 16 16 34 5 5 6 7 7 10 2 2 2 20 20 36 4 4 8 2 2 25 22 22 22 38 38 39 23 23 27 23 23 28 11 11 25 11 11 26 1 2 4 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 17 23 22 14 15 15 20 29 29 28 9 13 30 13 30 30 12 14 31 14 31 31 9 13 13 16 19 19 17 18 18 16 32 33 32 33 33 16 34 35 34 35 35 6 15 15 10 21 21 20 36 37 36 37 37 8 24 24 25 26 26 38 39 40 39 40 40 27 41 41 28 42 42 25 43 43 26 44 44 93.3282 104.2947 116.159 95.1653 127.0978 133.3702 122.1716 118.4968 119.3275 116.2401 110.753 117.5164 109.6267 88.0846 113.2663 115.9862 120.3342 116.6224 107.7742 84.8395 112.2803 113.7743 133.6791 134.9777 91.2503 118.5793 114.7294 126.5808 124.9813 121.4534 113.5618 116.3358 108.257 104.7585 110.8353 109.4757 106.6054 107.5338 110.0344 107.5538 111.5644 111.284 108.7858 129.0051 114.0373 116.9502 123.2117 123.2128 113.5571 114.9371 103.8093 110.1659 107.7546 112.3681 107.128 123.5813 111.1702 125.2485 125.527 116.8387 117.6342 109.9799 110.0465 109.7156 107.4466 109.7859 109.8359 118.5221 122.5871 118.8901 118.878 121.142 119.9799 124.5287 116.3878 119.0834 124.1966 116.3613 119.442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 12 12 12 23 23 23 21 21 22 22 22 18 18 14 14 14 15 15 15 12 12 15 15 12 12 14 14 20 20 20 29 29 29 13 13 29 29 28 28 27 27 1 1 1 9 9 9 30 30 30 10 10 12 12 31 31 9 9 19 19 9 9 16 16 15 15 15 18 18 18 15 15 15 17 17 17 7 7 7 10 10 10 4 4 4 8 8 8 2 2 26 26 2 2 25 25 23 23 41 41 23 23 42 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 12 12 12 17 17 17 21 21 21 23 23 18 18 18 22 22 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 20 20 20 20 27 27 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 13 30 16 32 33 20 36 37 25 26 16 34 35 8 24 1 13 30 1 13 30 3 13 3 13 16 19 16 19 12 14 31 12 14 31 7 21 7 21 25 43 26 44 10 14 31 10 14 31 10 14 31 3 9 3 9 3 9 17 18 17 18 5 6 5 6 1 32 33 1 32 33 4 34 35 4 34 35 2 36 37 2 36 37 38 39 40 38 39 40 27 41 27 41 28 42 28 42 11 43 11 43 11 44 11 54.7353 153.7735 -70.9685 -46.6134 78.9221 -167.6186 73.6688 -168.906 -54.4907 -4.3109 175.778 173.1477 -65.1508 53.1997 0.084 -179.9824 112.3814 -6.4126 -123.9823 -46.4994 -165.2934 77.1369 -170.3224 6.4506 -13.6096 163.1634 11.9769 -164.4537 -138.4428 45.1267 123.5536 -136.2667 -6.9035 -57.1938 42.986 172.3491 -0.6554 -179.14 -179.902 1.6134 -0.0147 -179.8844 -0.1321 179.9933 11.1719 -106.7622 139.6327 123.6505 5.7164 -107.8887 -121.3016 120.7643 7.1592 49.207 -127.4937 170.6713 -6.0294 -77.2303 106.069 1.148 -178.1317 177.1098 -2.1699 38.0289 -142.8709 -138.0671 41.033 23.6334 -100.5889 142.0939 -157.037 78.7407 -38.5765 121.7797 1.0371 -120.6698 -57.5764 -178.319 59.9741 29.6879 -85.4802 156.7344 -151.8275 93.0043 -24.781 -59.4164 58.7644 179.7261 120.5159 -121.3033 -0.3416 179.8944 -0.4293 -0.1951 179.4811 179.9826 -0.1602 0.0643 179.9215 0.1795 -179.9541 -179.509 0.3575 0.1071 179.9781 -179.7518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 44 44 44 1.00e+00 60 F 0.000000 6.786501 0.000000 4.459282 6.472140 0.000000 4.712508 11.309557 6.659095 0.000000 5.356153 9.393995 3.216849 4.924701 0.000000 5.423983 10.244926 4.081821 4.137841 2.265861 0.000000 4.918150 3.109656 4.715897 9.016457 7.018469 8.258376 0.000000 6.565795 13.126272 8.159210 2.259434 6.257409 4.798750 11.041486 0.000000 2.718836 7.235557 2.387644 4.588511 2.768483 3.537435 4.898829 6.424056 0.000000 3.169761 4.007175 3.202146 7.365260 5.693187 6.443442 2.281073 9.206186 3.267594 0.000000 9.276795 4.600013 6.472057 12.925729 9.469301 10.370854 5.878288 14.449153 8.442937 6.221433 0.000000 1.832726 6.499034 3.306472 4.985912 4.119394 4.902408 4.036794 7.021123 1.461259 2.600436 8.489347 0.000000 2.906600 5.232632 2.556664 6.423529 4.461901 5.498019 2.808074 8.361000 2.103647 1.433857 6.961785 1.562919 0.000000 3.411442 6.272280 1.210640 5.928753 3.186106 4.143425 4.144460 7.649210 1.385225 2.542546 7.078183 2.102046 1.553251 0.000000 3.210052 8.523872 3.198378 3.463933 2.358648 2.399256 6.291782 5.113153 1.406438 4.537729 9.551654 2.567608 3.490527 2.563719 0.000000 2.864420 9.079703 4.392999 2.392044 3.546394 3.029148 6.924322 4.143931 2.373526 5.103492 10.551104 2.945942 4.220360 3.640401 1.354071 0.000000 1.846517 8.579276 5.061419 2.881437 4.830353 4.521035 6.508400 4.769766 2.897764 4.774906 10.703492 2.676088 4.121888 4.092160 2.549226 1.518844 0.000000 4.178196 10.519527 5.566401 1.464280 4.133123 2.957562 8.424480 2.681480 3.771432 6.564671 11.829897 4.440479 5.704878 4.986324 2.491610 1.501116 2.526461 0.000000 4.734299 9.413185 3.294790 4.082083 1.253299 1.257060 7.212634 5.292204 2.492419 5.562225 9.740154 3.890550 4.467963 3.168442 1.551792 2.597316 4.014869 3.062728 0.000000 4.251316 2.832368 4.247422 8.588411 6.816509 7.750248 1.224236 10.498746 4.501304 1.367625 5.694635 3.687380 2.452471 3.709433 5.830756 6.393216 5.950197 7.872012 6.819112 0.000000 5.002209 1.820551 5.260632 9.570490 8.062799 8.734987 2.430850 11.359291 5.690493 2.429053 5.419828 4.896914 3.793870 4.881539 6.917328 7.361560 6.804894 8.783863 7.934161 1.533954 0.000000 5.941837 12.598279 7.855398 1.345788 5.928667 4.868643 10.355509 1.217251 5.886146 8.667301 14.160817 6.325416 7.754867 7.200725 4.681654 3.638755 4.096718 2.385960 5.069756 9.903727 10.841071 0.000000 7.443020 1.777224 5.990664 11.668764 9.074131 9.963543 3.729776 13.385619 7.312811 4.373869 2.826061 6.907442 5.448810 6.122640 8.567974 9.331088 9.111038 10.732802 9.192018 3.463963 2.840897 12.952638 0.000000 6.723521 13.419117 8.964680 2.357191 6.919834 6.180340 11.032308 2.424955 6.835448 9.541152 15.237557 7.078715 8.582472 8.203075 5.768888 4.730322 4.914698 3.720408 6.225718 10.691392 11.679386 1.509332 13.893386 0.000000 6.943352 2.830047 4.841735 10.870994 7.987844 8.813204 3.803050 12.490025 6.452405 3.879292 2.420878 6.298881 4.808105 5.169512 7.631823 8.494715 8.469968 9.841757 8.104668 3.368090 3.105546 12.130924 1.399798 13.155886 0.000000 8.841868 2.717219 7.159025 13.033385 10.221187 11.179141 4.877073 14.744927 8.619964 5.753447 2.416172 8.251966 6.762972 7.386741 9.877879 10.690339 10.504048 12.086820 10.415002 4.793524 4.156189 14.319955 1.404103 15.262295 2.398792 0.000000 7.999508 4.092287 5.196681 11.604162 8.268341 9.103278 4.977083 13.117993 7.151900 5.005296 1.339274 7.232756 5.731566 5.792400 8.242715 9.225094 9.390913 10.499134 8.473565 4.647920 4.497302 12.833861 2.402744 13.922540 1.395698 2.717559 0.000000 9.613327 4.017596 7.308646 13.553667 10.342868 11.304307 5.796236 15.177849 9.063863 6.494516 1.343490 8.903258 7.369457 7.744611 10.260120 11.183754 11.171463 12.528228 10.603036 5.712243 5.239761 14.820588 2.406316 15.831073 2.724943 1.390391 2.278088 0.000000 3.008482 4.235013 3.298256 7.260637 5.884154 6.277123 3.170316 8.944484 3.437164 1.011226 6.345426 2.937863 2.112368 2.781520 4.512550 4.962749 4.621212 6.345052 5.558191 2.061005 2.531126 8.509281 4.563962 9.478663 3.989041 5.964048 5.087769 6.673844 0.000000 2.428395 7.030928 4.115961 4.927509 4.364394 5.391208 4.294171 7.106976 2.142341 3.377514 9.188587 1.092380 2.265422 2.920318 3.045951 3.292229 2.922559 4.689957 4.299956 4.220842 5.524839 6.261943 7.542343 6.802506 7.035367 8.846219 7.982335 9.538621 3.877915 0.000000 3.759548 5.182407 3.077153 7.038356 4.749211 6.146786 2.344139 9.066998 2.788380 2.049908 6.877729 2.219656 1.091268 2.229370 4.183684 4.981137 4.895580 6.452095 5.014043 2.501484 4.015694 8.380683 5.386347 9.093675 4.862651 6.603085 5.750854 7.210789 2.959785 2.458597 0.000000 2.423788 9.043568 5.753647 2.749180 5.195582 5.146437 6.759255 4.845881 3.425840 5.313150 11.371211 2.994757 4.546221 4.695296 3.146696 2.165239 1.094772 2.946511 4.540879 6.365984 7.313441 3.946202 9.679915 4.442414 9.121322 11.060429 10.082775 11.780320 5.320918 2.827434 5.133842 0.000000 2.374374 9.073721 5.810450 2.972645 5.659985 4.960200 7.270429 4.472613 3.834366 5.428359 11.291114 3.637600 4.983932 4.933310 3.343472 2.147961 1.094632 2.628231 4.699192 6.597228 7.262705 3.945349 9.658323 4.810044 9.035623 11.060980 9.972538 11.750164 5.105065 3.959338 5.834594 1.755472 0.000000 4.984438 10.981255 5.501671 2.101968 3.635697 2.176158 8.861723 2.739788 4.012279 7.013059 11.881632 4.961645 6.072247 5.115024 2.611459 2.153245 3.473730 1.087635 2.572299 8.339894 9.301684 2.715091 11.030995 4.093213 10.040183 12.345933 10.566156 12.674445 6.816014 5.234151 6.772681 3.894541 3.671999 0.000000 4.358722 10.715994 6.047460 2.076898 5.000656 3.496536 8.871318 2.553488 4.415885 6.873299 12.096639 4.991574 6.208312 5.524251 3.220184 2.156178 2.799804 1.096040 3.829143 8.194425 8.943033 2.596563 10.962620 4.006053 10.082492 12.328412 10.758344 12.787366 6.502008 5.369314 7.062253 3.382921 2.466082 1.775398 0.000000 4.894727 2.337717 6.016249 9.586348 8.619599 9.207675 2.900302 11.395359 6.071886 2.936936 6.434347 5.081158 4.248637 5.474615 7.247097 7.507443 6.740442 8.907811 8.411255 2.139222 1.094944 10.831819 3.747607 11.586138 4.172903 4.956093 5.564795 6.142600 2.977324 5.616931 4.498389 7.171925 7.113153 9.534996 9.014592 0.000000 4.958173 2.424783 5.015718 9.438266 7.948391 8.376632 3.292024 11.075050 5.634608 2.554237 5.261527 5.031964 3.977107 4.785252 6.743559 7.175989 6.704360 8.526846 7.704684 2.195982 1.092577 10.665276 2.985730 11.611969 2.946192 4.316185 4.250673 5.244995 2.241223 5.824726 4.431636 7.354702 7.059847 9.011131 8.585598 1.759907 0.000000 6.921007 13.450930 8.872430 2.632741 6.596044 6.170219 10.896208 3.125311 6.738357 9.557139 15.179844 7.007153 8.482604 8.103910 5.732846 4.871671 5.164438 4.021722 6.083113 10.667483 11.764303 2.145335 13.888841 1.093731 13.149056 15.232278 13.886625 15.777274 9.603643 6.607890 8.877965 4.581092 5.282901 4.262123 4.557551 11.715016 11.770107 0.000000 6.363406 13.080220 9.114674 2.628941 7.362210 6.727110 10.740930 3.129892 6.873302 9.314860 15.213381 6.892030 8.440121 8.250521 5.952762 4.804472 4.642789 4.019174 6.654225 10.401732 11.335542 2.146131 13.686791 1.093672 13.043901 15.067316 13.902247 15.723268 9.255912 6.566686 8.949329 4.041247 4.463102 4.628544 4.220382 11.146228 11.312878 1.763416 0.000000 7.714608 14.443868 9.900593 3.283876 7.771052 6.865247 12.101136 2.579551 7.837084 10.563545 16.208763 8.130705 9.624862 9.190340 6.707525 5.670976 5.894616 4.516892 7.052020 11.733265 12.689541 2.138764 14.905300 1.089414 14.144423 16.277472 14.887752 16.828767 10.459294 7.883975 10.158186 5.478220 5.682052 4.776368 4.654363 12.588604 12.584647 1.785987 1.786486 0.000000 5.920531 3.062651 3.913419 9.806625 7.086962 7.827726 3.365762 11.414680 5.434626 2.929576 3.373419 5.309405 3.863010 4.178658 6.591897 7.426774 7.411879 8.769294 7.123728 2.706824 2.668099 11.060230 2.182833 12.097896 1.082858 3.404257 2.140305 3.805415 2.972363 6.109015 4.073906 8.091902 7.971828 8.986996 9.001701 3.749879 2.378479 12.113501 11.991450 13.079635 0.000000 9.428544 2.844649 8.094105 13.757153 11.120343 12.109691 5.293571 15.521976 9.402597 6.405027 3.381155 8.906452 7.459128 8.225486 10.693139 11.446560 11.151466 12.868268 11.312042 5.307926 4.550017 15.053636 2.173848 15.941592 3.397215 1.085317 3.801712 2.149232 6.645036 9.436973 7.247336 11.655454 11.693296 13.184137 13.102630 5.168836 4.841256 15.912873 15.688799 16.968198 4.331348 0.000000 7.920286 4.973296 4.644743 11.182872 7.631280 8.388852 5.426875 12.588139 6.799705 5.113157 2.067335 7.097200 5.658269 5.426811 7.775667 8.823087 9.153003 10.016581 7.840460 5.034605 5.068947 12.372680 3.388412 13.518658 2.146923 3.805827 1.088371 3.254892 5.131175 7.892413 5.759130 9.892603 9.734682 9.987700 10.281054 6.152155 4.703894 13.479930 13.577453 14.453474 2.447907 4.889653 0.000000 10.689876 4.862955 8.333777 14.628059 11.323959 12.320556 6.743079 16.252002 10.121766 7.563178 2.070595 9.962494 8.421927 8.795688 11.319721 12.260566 12.254121 13.602997 11.623962 6.734341 6.229920 15.896376 3.393742 16.903136 3.812980 2.145850 3.253733 1.088165 7.755897 10.570868 8.215173 12.851622 12.836598 13.732479 13.867594 7.080118 6.264907 16.834523 16.797915 17.903144 4.892889 2.467611 4.129000 0.000000 0.3920766 0.0559937 0.0510547 1 -2069.59904249 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 2.89D+02 7.06D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 5.53D+01 1.21D+00. 132 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 6.58D-01 8.88D-02. 132 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 4.63D-03 8.34D-03. 132 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.03D-05 4.27D-04. 121 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 1.26D-08 8.24D-06. 38 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 1.35D-11 2.56D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 1.40D-14 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 822 with 135 vectors. Isotropic polarizability for W= 0.000000 324.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13398.800S 2018-04-16T19:25:01.000 -19.13600 -19.06540 -19.06463 -14.38426 -14.38082 -14.33416 -10.31723 -10.31225 -10.30251 -10.26321 -10.25700 -10.25132 -10.24724 -10.23996 -10.23549 -10.22916 -10.22828 -10.22426 -10.22369 -10.20576 -10.20489 -10.20070 -10.19126 -7.96415 -7.94384 -5.92946 -5.92521 -5.91910 -5.90856 -5.90582 -5.89842 -1.09702 -1.05897 -1.05259 -1.01034 -1.00163 -0.98422 -0.94458 -0.94061 -0.91272 -0.84635 -0.83121 -0.80169 -0.78625 -0.76639 -0.76594 -0.73368 -0.70541 -0.68506 -0.66995 -0.63656 -0.62966 -0.60887 -0.60374 -0.59109 -0.55912 -0.55166 -0.52315 -0.50930 -0.50587 -0.49527 -0.49488 -0.48844 -0.48500 -0.47774 -0.47397 -0.46874 -0.46192 -0.45362 -0.44768 -0.43665 -0.43021 -0.42865 -0.42084 -0.41995 -0.41280 -0.40603 -0.40547 -0.40477 -0.39645 -0.39242 -0.38153 -0.38073 -0.36953 -0.36914 -0.36493 -0.36080 -0.35763 -0.34066 -0.33237 -0.32416 -0.30145 -0.30072 -0.29232 -0.27663 -0.27472 -0.26846 -0.26458 -0.25963 -0.24139 -0.23622 -0.22670 -0.22330 -0.21725 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0.87156 0.87363 0.87491 0.88228 0.88527 0.88943 0.89165 0.90021 0.90335 0.90867 0.91067 0.92482 0.92993 0.93437 0.94874 0.96126 0.96281 0.96818 0.97473 0.98247 0.98715 0.99604 1.00029 1.01111 1.01919 1.02176 1.03297 1.03641 1.04751 1.05225 1.06239 1.07498 1.07967 1.09015 1.09405 1.10758 1.12119 1.14057 1.14428 1.14756 1.15113 1.16874 1.17839 1.18623 1.20729 1.21203 1.21825 1.23368 1.24038 1.24749 1.27068 1.27550 1.30651 1.30740 1.32256 1.32636 1.34709 1.34902 1.35521 1.38084 1.38416 1.39117 1.40155 1.41208 1.42727 1.43524 1.43688 1.45670 1.46444 1.47520 1.48028 1.49252 1.50494 1.52240 1.52368 1.52875 1.54689 1.57183 1.59303 1.61126 1.62924 1.65005 1.66856 1.67081 1.67275 1.68580 1.70994 1.71775 1.72132 1.73141 1.73659 1.75006 1.76091 1.77018 1.77550 1.78235 1.79594 1.79865 1.80309 1.81828 1.81859 1.82809 1.83355 1.84624 1.85173 1.86161 1.86573 1.87887 1.88598 1.88974 1.89906 1.90075 1.90723 1.92080 1.92947 1.93719 1.94743 1.94998 1.95817 1.96522 1.97533 1.98200 1.98575 1.99314 1.99601 2.02366 2.02854 2.03130 2.04145 2.04618 2.05029 2.06338 2.06504 2.06799 2.06909 2.08066 2.08804 2.10111 2.11684 2.12211 2.12248 2.13699 2.14336 2.15032 2.15608 2.17137 2.20033 2.22565 2.23051 2.23915 2.24783 2.25889 2.26411 2.27039 2.28309 2.29516 2.30712 2.32201 2.32328 2.32739 2.33022 2.33880 2.37295 2.38736 2.39562 2.40302 2.41267 2.42069 2.43470 2.44396 2.46448 2.47912 2.48481 2.49753 2.50452 2.51591 2.52343 2.53053 2.53300 2.54344 2.55376 2.56668 2.58106 2.58477 2.58535 2.61025 2.61472 2.61933 2.62580 2.64369 2.65383 2.66265 2.67001 2.67502 2.67765 2.68280 2.68951 2.70946 2.72534 2.72678 2.73468 2.75351 2.76046 2.76655 2.78936 2.80554 2.82584 2.83319 2.84075 2.85948 2.87000 2.87642 2.88272 2.89350 2.90436 2.93027 2.94737 2.96577 2.97448 3.00387 3.01374 3.04053 3.05756 3.09071 3.09426 3.11598 3.12751 3.17474 3.21905 3.22858 3.24792 3.25058 3.25662 3.27230 3.30172 3.31626 3.33277 3.33802 3.41753 3.42486 3.44587 3.44894 3.45262 3.48713 3.50727 3.51383 3.74078 3.90158 3.94156 3.95910 4.02157 4.06807 4.08460 4.12125 4.12781 4.13379 4.15955 4.17093 4.19420 4.23008 4.24913 4.30048 4.31761 4.33392 4.38491 4.41251 4.43124 4.48733 4.51712 4.58145 4.59073 4.63012 4.66884 4.69602 4.95283 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 S S O O O O O O N N N 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 0.064464 0.159851 -0.510153 -0.471783 -0.634417 -0.636069 -0.529418 -0.518300 -0.480780 -0.504026 -0.476481 -0.063466 -0.061428 0.583336 0.202879 0.011832 -0.389495 0.001154 0.484314 0.600990 -0.453875 0.602661 -0.069688 -0.388685 -0.110092 -0.118211 0.087403 0.087735 0.302665 0.168073 0.175922 0.169075 0.156855 0.140349 0.121240 0.206436 0.175147 0.153554 0.152687 0.139114 0.109105 0.123512 0.118762 0.117250 -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 S S O O O O O O N N N C C C C C C C C C C C C C C C C C 0.064464 0.159851 -0.510153 -0.471783 -0.634417 -0.636069 -0.529418 -0.518300 -0.480780 -0.201361 -0.476481 0.104607 0.114495 0.583336 0.202879 0.011832 -0.063565 0.262742 0.484314 0.600990 -0.072292 0.602661 -0.069688 0.056670 -0.000987 0.005301 0.206165 0.204985 -1.00000 408.676 -16.617 313.179 41.427 -63.356 251.476 437.618 -6.063 386.814 59.099 -65.249 317.129 -4.7475 -3.0354 -0.0023 -0.0021 -0.0020 4.9898 9.8600 11.9564 18.0938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0693 11.8149 18.0648 26.0882 29.3241 37.0508 39.5811 45.8135 54.9671 59.1065 75.0925 88.8816 115.5142 129.7788 143.3218 149.8083 162.8975 165.3141 179.4574 203.8922 206.0194 234.6055 253.9317 281.6909 286.9416 321.9947 338.5108 358.8849 391.0532 408.0418 419.7672 435.6664 437.4694 477.7566 501.6440 506.0004 507.1047 547.5610 597.8036 601.9688 604.2739 618.6317 650.2455 676.8125 683.2621 707.1955 721.6889 730.1134 742.8720 763.4571 780.7511 792.3986 796.2104 819.7688 823.8197 876.8583 886.2673 896.9204 910.8493 928.0914 951.0495 962.9076 975.5456 980.1248 998.7298 1005.5386 1007.3226 1038.4514 1043.4742 1062.9918 1075.4028 1092.5775 1123.7128 1129.0533 1140.7917 1164.4295 1181.7935 1202.6443 1208.0601 1226.2161 1237.7330 1249.3887 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