Gaussian 16 GINC-DIZZY GMALLOCI moxalactam opt 6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 54 54 (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 500.31379999999973 -2 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2714,-.8589,.3674;.5368,-1.5657,.0458;-1.638,-.3378,2.7492;-.3518,2.4289,1.7566;2.9591,2.3831,1.8618;-3.1161,1.8245,.8674;2.9572,2.76,-.3939;-3.0889,2.7143,-2.1214;-5.3006,2.2227,-2.0968;-8.1084,-2.7933,-.044;.9036,.5559,1.089;-1.9145,-.0874,.333;7.9711,-1.0837,-.193;6.8141,-.374,-1.8843;8.8614,-.9047,-1.1788;8.148,-.4708,-2.2108;-1.0086,-.0498,1.486;.3348,-.7685,1.2225;-.1536,1.2578,1.535;2.112,.7287,.5059;2.6758,-.3055,-.1611;1.9211,-1.6299,-.3474;-2.9042,.8691,.1227;4.0311,-.2997,-.8144;2.7172,2.063,.574;-2.051,-1.6839,2.9335;-3.7158,.6207,-1.1474;-4.8937,-.295,-.852;-4.1461,1.9064,-1.8406;-5.8845,.1103,.0423;-4.9834,-1.5399,-1.4748;6.7273,-.7584,-.6316;-6.9648,-.729,.3137;-6.0637,-2.3794,-1.2033;-7.0545,-1.9739,-.3091;8.4004,-1.5566,1.0988;-8.217,-2.8777,.9061;-1.8528,-.8189,-.3607;.6966,-1.5557,1.8839;2.3684,-2.3522,.3354;1.8945,-1.8356,-1.4175;4.1961,.7513,-1.0517;3.9313,-1.0305,-1.6169;-2.1176,-1.9008,3.9996;-3.0271,-1.831,2.4712;-1.3254,-2.3531,2.4712;-3.0646,.1152,-1.8605;-5.8145,1.083,.5291;-4.2093,-1.8567,-2.1737;-7.7389,-.412,1.0125;-6.1336,-3.3523,-1.6899;8.4023,-2.6466,1.1045;9.4064,-1.1905,1.3038;7.7172,-1.1905,1.8652; 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 moxalactam opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 37 18 19 20 17 23 38 15 32 36 16 32 16 18 19 39 21 25 22 24 40 41 27 42 43 44 45 46 28 29 47 30 31 33 48 34 49 35 50 35 51 52 53 54 1.8021 1.7685 1.4356 1.4405 1.4404 1.42 1.2082 1.3489 1.2297 1.2167 1.3599 1.2242 1.361 0.96 1.4475 1.3451 1.3528 1.4668 1.3923 1.01 1.3403 1.3584 1.4411 1.3767 1.3132 1.3275 1.5462 1.5631 1.09 1.3536 1.4667 1.5357 1.5046 1.09 1.09 1.5276 1.09 1.09 1.09 1.09 1.09 1.5209 1.5227 1.09 1.3949 1.3949 1.3947 1.09 1.3948 1.09 1.3949 1.09 1.3949 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 40 6 6 12 1 1 1 21 21 42 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 52 52 53 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 37 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 39 17 39 39 11 17 17 21 25 25 22 24 24 21 40 41 40 41 41 12 27 27 21 42 43 42 43 43 7 20 20 44 45 46 45 46 46 28 29 47 29 47 47 30 31 31 9 27 27 33 48 48 34 49 49 13 14 14 35 50 50 35 51 51 33 34 34 52 53 54 53 54 54 100.2829 112.5632 115.4952 109.471 97.9328 120.505 141.1085 122.692 121.3821 115.9259 109.8006 120.3482 129.8512 105.6461 104.9788 111.058 114.4796 115.8597 112.2585 112.9999 112.5763 85.3501 112.1593 121.3361 92.8412 86.092 125.8973 121.3802 134.0691 136.6229 89.0256 119.1333 117.695 123.097 120.9299 125.8881 113.1625 113.6233 104.651 104.6512 107.0863 107.0859 119.9999 124.3836 122.5666 113.0493 109.513 109.7434 109.7434 103.5693 103.5692 120.0 126.0298 109.5248 124.4454 109.4714 109.4711 109.4715 109.4711 109.4711 109.4711 110.3578 113.0377 107.5737 112.2046 108.0908 105.2242 119.9795 120.0274 119.9931 122.4439 112.0823 125.4465 120.0065 120.0042 119.9893 120.0034 120.0004 119.9962 123.9023 127.5811 108.5165 120.0004 119.9925 120.0071 119.997 119.9993 120.0037 120.0092 119.9913 119.9996 109.4711 109.4711 109.471 109.4717 109.4714 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 37 37 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 47 47 23 23 28 28 47 47 27 27 31 31 27 27 30 30 28 28 48 48 28 28 49 49 30 30 50 50 31 31 51 51 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 21 42 43 13 14 11 17 39 21 40 41 12 18 19 44 45 46 33 34 2 17 39 2 17 39 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 52 53 54 52 53 54 15 1 13 14 2 11 39 2 11 39 2 11 39 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 40 41 2 40 41 1 42 43 1 42 43 28 29 47 28 29 47 30 31 30 31 30 31 8 9 8 9 8 9 33 48 33 48 34 49 34 49 35 50 35 50 35 51 35 51 10 34 10 34 10 33 10 33 179.9999 -66.9429 66.9427 -179.9367 -0.0027 53.6653 152.9774 -77.1852 -38.4118 78.0631 -154.8864 70.0522 -64.197 -159.9961 156.5571 -83.443 36.557 -50.1804 129.7923 132.5328 10.1875 -116.3147 -41.2951 -163.6404 69.8574 175.5019 -10.054 -12.9826 161.4615 11.6649 -171.38 -158.5702 18.385 69.7906 -154.6565 -60.0042 -110.209 25.3439 119.9962 -0.0047 179.7586 179.9949 -0.2418 0.0011 -179.9668 179.9247 -0.0201 -0.1114 179.9438 -87.7326 32.2678 152.2674 92.3067 -147.6928 -27.6932 -0.0301 -179.9126 0.0296 0.0178 125.1446 -121.2127 9.0824 -9.765 103.8778 -125.8271 -122.3418 -8.699 121.5961 -60.391 125.4222 70.5332 -103.6536 -176.4665 9.3468 4.3823 -177.3352 -172.3994 5.8831 63.194 -116.8158 -119.9808 60.0094 9.6552 -105.3848 124.6953 -168.8314 76.1286 -53.7913 90.3597 -26.6547 -152.626 -91.2427 151.7429 25.7717 -92.1345 34.4367 150.1588 88.0973 -145.3315 -29.6093 62.3592 -117.6295 -64.676 115.3353 179.7469 -0.2417 55.3299 -122.7992 -179.0863 2.7846 -61.7842 120.0867 -179.9933 0.0069 -0.0046 179.9956 179.9858 -0.0142 -0.0029 179.9971 0.0046 -179.9956 -179.9956 0.0042 0.0104 -179.9897 -179.9896 0.0103 179.9755 0.0029 -0.0242 -179.9969 -179.983 -0.0104 0.017 179.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 54 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00192 0.00247 0.00292 0.00373 0.00460 0.00546 0.00707 0.00801 0.00863 0.00923 0.01082 0.01163 0.01244 0.01254 0.01347 0.01399 0.01592 0.01687 0.01907 0.02056 0.02081 0.02155 0.02158 0.02159 0.02160 0.02162 0.02175 0.02184 0.02241 0.02303 0.03632 0.03998 0.04145 0.04845 0.05087 0.05199 0.05330 0.06118 0.06377 0.06534 0.06704 0.07039 0.07108 0.07208 0.07557 0.07660 0.07896 0.08562 0.08746 0.09567 0.10055 0.10357 0.10620 0.11019 0.11384 0.11813 0.12102 0.13040 0.13746 0.14610 0.15801 0.15953 0.15989 0.15999 0.16017 0.16023 0.16029 0.16039 0.16076 0.16150 0.16212 0.17916 0.19470 0.20765 0.21691 0.22032 0.22161 0.22850 0.22943 0.23337 0.23634 0.23969 0.24232 0.24648 0.24867 0.24936 0.24987 0.25036 0.25081 0.25160 0.25472 0.25774 0.25805 0.26037 0.26155 0.26345 0.26770 0.27957 0.28492 0.28746 0.29291 0.29668 0.30819 0.32221 0.32761 0.33793 0.34500 0.34773 0.34802 0.34807 0.34810 0.34812 0.34813 0.34813 0.34814 0.34815 0.34818 0.34826 0.34834 0.34860 0.34898 0.34991 0.35594 0.37088 0.37897 0.38045 0.39306 0.39946 0.42054 0.42459 0.42656 0.42799 0.44877 0.46053 0.46333 0.46444 0.46541 0.46619 0.47244 0.48290 0.51337 0.51796 0.52868 0.53451 0.53904 0.54783 0.55509 0.57618 0.57880 0.60194 0.69855 0.90486 0.92625 0.95297 1.00023 -1.14482242e-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 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.54460 3.30934 2.64677 2.71392 2.64466 2.70195 2.28784 2.36690 2.32281 2.37716 2.39378 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1.89399 1.80636 2.12361 2.10793 2.05162 2.22850 1.99457 2.05977 2.12022 2.08292 2.08003 2.12675 2.08322 2.07321 2.15347 2.23715 1.89256 2.09345 2.09801 2.09172 2.08708 2.11353 2.08257 2.14030 2.05564 2.08724 1.92230 1.87549 1.91878 1.91559 1.91564 1.91568 2.94213 -1.25940 0.82504 3.09046 -0.05287 0.98625 2.71772 -1.22958 -0.74855 1.43010 -2.84789 0.94431 -1.36428 -2.99400 3.06026 -1.14352 0.98956 -0.00589 3.13659 2.02323 -0.02849 -2.05493 -0.74190 -2.79362 1.46312 -3.07265 0.02838 -0.40735 2.69368 0.19037 -2.86068 -2.38599 0.84615 1.03396 -2.92449 -1.26353 -2.43325 -0.10852 1.55244 -0.06335 3.13203 -2.89795 0.29744 0.00188 -3.13928 3.13788 -0.00227 -0.00419 3.13885 -2.04618 0.03984 2.12397 1.09594 -3.10122 -1.01709 -0.00056 -3.13834 0.00173 -0.00082 2.41052 -1.89688 0.09872 0.07949 2.05527 -2.23232 -1.95075 0.02504 2.02063 -1.22130 1.96316 1.11235 -1.98637 3.07239 -0.02633 0.07140 -3.05373 3.11133 -0.01380 0.53910 -2.62080 -2.49906 0.62423 0.21350 -1.95968 2.26889 -2.94354 1.16647 -0.88815 1.65218 -0.40210 -2.57919 -1.47393 2.75497 0.57787 0.03608 2.32095 -2.01594 3.12400 -0.87432 1.07197 1.14917 -2.00044 -1.10832 2.02526 -3.12063 0.01295 1.02202 -2.14602 -3.00122 0.11393 -0.93897 2.17618 3.13714 0.00287 0.00331 -3.13096 -3.13399 0.00753 -0.00010 3.14143 -0.00322 3.14137 3.13106 -0.00754 -0.00319 3.14065 3.13847 -0.00087 -3.14085 -0.00016 -0.00224 3.13845 -3.13917 0.00329 0.00022 -3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000100 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.524857e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 37 18 19 20 17 23 38 15 32 36 16 32 16 18 19 39 21 25 22 24 40 41 27 42 43 44 45 46 28 29 47 30 31 33 48 34 49 35 50 35 51 52 53 54 1.8757 1.7512 1.4006 1.4361 1.3995 1.4298 1.2107 1.2525 1.2292 1.2579 1.2667 1.2461 1.3709 0.9675 1.457 1.3853 1.4066 1.4339 1.3719 1.0321 1.3561 1.3528 1.4563 1.3604 1.3293 1.2917 1.5687 1.5742 1.0976 1.3558 1.5474 1.5214 1.4972 1.1017 1.0949 1.5437 1.0884 1.0915 1.0911 1.0943 1.0975 1.5071 1.5929 1.0978 1.4026 1.3998 1.3929 1.0844 1.3964 1.0876 1.4011 1.0877 1.3967 1.0856 1.0921 1.0885 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 40 6 6 12 1 1 1 21 21 42 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 52 52 53 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 37 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 39 17 39 39 11 17 17 21 25 25 22 24 24 21 40 41 40 41 41 12 27 27 21 42 43 42 43 43 7 20 20 44 45 46 45 46 46 28 29 47 29 47 47 30 31 31 9 27 27 33 48 48 34 49 49 13 14 14 35 50 50 35 51 51 33 34 34 52 53 54 53 54 54 100.3314 111.0664 115.0517 109.1517 96.1291 121.6672 136.9648 123.361 120.2999 113.9405 107.9682 121.8576 130.1742 105.5899 106.5697 111.4361 115.08 114.3383 110.5403 112.3581 116.3702 84.5861 111.4476 116.1293 111.5715 88.4332 112.7035 114.6042 132.9617 136.1787 90.8098 115.1055 117.1224 127.5332 122.0796 122.2315 115.6827 114.6624 109.7426 105.0414 110.338 109.529 107.151 123.3804 123.1889 113.3548 108.9443 107.5588 106.3388 110.0571 112.3464 111.3876 128.8599 114.224 116.906 106.0467 111.613 111.6795 109.4671 109.0244 108.936 112.185 111.899 104.8398 114.9508 108.5177 103.497 121.674 120.7754 117.5491 127.6836 114.2802 118.0159 121.4796 119.3423 119.1767 121.8539 119.3597 118.7865 123.3846 128.1795 108.4359 119.9457 120.2071 119.847 119.5809 121.0963 119.3227 122.63 117.7797 119.5903 110.1397 107.4576 109.9382 109.7552 109.758 109.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 37 37 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 47 47 23 23 28 28 47 47 27 27 31 31 27 27 30 30 28 28 48 48 28 28 49 49 30 30 50 50 31 31 51 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 21 42 43 13 14 11 17 39 21 40 41 12 18 19 44 45 46 33 34 2 17 39 2 17 39 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 52 53 54 52 53 54 15 1 13 14 2 11 39 2 11 39 2 11 39 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 40 41 2 40 41 1 42 43 1 42 43 28 29 47 28 29 47 30 31 30 31 30 31 8 9 8 9 8 9 33 48 33 48 34 49 34 49 35 50 35 50 35 51 35 51 10 34 10 34 10 33 10 168.5705 -72.1594 47.2704 177.0701 -3.0296 56.508 155.7141 -70.4496 -42.8889 81.9389 -163.1719 54.1047 -78.1673 -171.5438 175.3402 -65.519 56.6975 -0.3377 179.7132 115.9226 -1.6322 -117.7387 -42.5078 -160.0625 83.8309 -176.0498 1.626 -23.3395 154.3363 10.9071 -163.9049 -136.7072 48.4808 59.2415 -167.5612 -72.395 -139.4156 -6.2183 88.9479 -3.63 179.4522 -166.04 17.0422 0.1078 -179.8677 179.7873 -0.1301 -0.24 179.8426 -117.2376 2.2826 121.6944 62.793 -177.6868 -58.275 -0.0323 -179.8133 0.099 -0.0471 138.1127 -108.6832 5.656 4.5543 117.7584 -127.9025 -111.7697 1.4344 115.7736 -69.9755 112.481 63.7329 -113.8106 176.0352 -1.5083 4.0909 -174.966 178.2661 -0.7908 30.8879 -150.1611 -143.1854 35.7655 12.2326 -112.2813 129.9979 -168.6527 66.8334 -50.8873 94.6632 -23.0388 -147.777 -84.4501 157.8479 33.1097 2.0669 132.9802 -115.5056 178.9915 -50.0951 61.4191 65.8421 -114.6173 -63.5024 116.0382 -178.7994 0.7412 58.5575 -122.9575 -171.9571 6.5279 -53.7985 124.6865 179.7447 0.1642 0.1899 -179.3906 -179.5645 0.4315 -0.0054 179.9905 -0.1846 179.9869 179.3966 -0.4319 -0.1828 179.9462 179.8213 -0.0498 -179.9573 -0.0092 -0.1282 179.8199 -179.8609 0.1884 0.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.31379999999973 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2714,-.8589,.3674;.5368,-1.5657,.0458;-1.638,-.3378,2.7492;-.3518,2.4289,1.7566;2.9591,2.3831,1.8618;-3.1161,1.8245,.8674;2.9572,2.76,-.3939;-3.0889,2.7143,-2.1214;-5.3006,2.2227,-2.0968;-8.1084,-2.7933,-.044;.9036,.5559,1.089;-1.9145,-.0874,.333;7.9711,-1.0837,-.193;6.8141,-.374,-1.8843;8.8614,-.9047,-1.1788;8.148,-.4708,-2.2108;-1.0086,-.0498,1.486;.3348,-.7685,1.2225;-.1536,1.2578,1.535;2.112,.7287,.5059;2.6758,-.3055,-.1611;1.9211,-1.6299,-.3474;-2.9042,.8691,.1227;4.0311,-.2997,-.8144;2.7172,2.063,.574;-2.051,-1.6839,2.9335;-3.7158,.6207,-1.1474;-4.8937,-.295,-.852;-4.1461,1.9064,-1.8406;-5.8845,.1103,.0423;-4.9834,-1.5399,-1.4748;6.7273,-.7584,-.6316;-6.9648,-.729,.3137;-6.0637,-2.3794,-1.2033;-7.0545,-1.9739,-.3091;8.4004,-1.5566,1.0988;-8.217,-2.8777,.9061;-1.8528,-.8189,-.3607;.6966,-1.5557,1.8839;2.3684,-2.3522,.3354;1.8945,-1.8356,-1.4175;4.1961,.7513,-1.0517;3.9313,-1.0305,-1.6169;-2.1176,-1.9008,3.9996;-3.0271,-1.831,2.4712;-1.3254,-2.3531,2.4712;-3.0646,.1152,-1.8605;-5.8145,1.083,.5291;-4.2093,-1.8567,-2.1737;-7.7389,-.412,1.0125;-6.1336,-3.3523,-1.6899;8.4023,-2.6466,1.1045;9.4064,-1.1905,1.3038;7.7172,-1.1905,1.8652; 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2.12826 2.13894 2.14186 2.15247 2.15415 2.16168 2.16573 2.17699 2.18355 2.18847 2.19820 2.20442 2.20469 2.21955 2.23501 2.24675 2.28017 2.28267 2.29285 2.29596 2.30065 2.30775 2.31853 2.32360 2.33631 2.34229 2.34496 2.35545 2.36162 2.37832 2.38743 2.39617 2.40569 2.41427 2.41679 2.42010 2.42286 2.42619 2.43483 2.46143 2.46256 2.47170 2.48076 2.48429 2.49371 2.50030 2.50769 2.51840 2.52988 2.54027 2.54334 2.56290 2.56865 2.57129 2.58036 2.59522 2.59788 2.61189 2.61348 2.61525 2.62282 2.62424 2.62983 2.63239 2.63770 2.64709 2.65665 2.66461 2.67467 2.67948 2.69178 2.70721 2.71472 2.72432 2.72712 2.73944 2.74145 2.74675 2.74966 2.75418 2.77206 2.78242 2.79607 2.80670 2.80963 2.81801 2.83324 2.83750 2.84233 2.85203 2.85515 2.86001 2.87230 2.87602 2.88349 2.89854 2.92393 2.92440 2.93397 2.93576 2.95488 2.96460 2.96920 2.98240 3.00191 3.00952 3.02649 3.04030 3.04803 3.07589 3.09416 3.10810 3.11560 3.12567 3.12847 3.16416 3.18248 3.20696 3.20787 3.21353 3.22316 3.25893 3.26469 3.28887 3.31232 3.32596 3.36833 3.37489 3.38536 3.39738 3.41409 3.41814 3.43136 3.44271 3.44820 3.47045 3.47563 3.51595 3.52259 3.54543 3.68858 3.84938 3.91225 3.92650 3.98530 4.00851 4.05836 4.05968 4.10550 4.11526 4.13129 4.16015 4.17222 4.19995 4.21241 4.22192 4.27356 4.28399 4.29733 4.31077 4.34851 4.41552 4.43839 4.43969 4.47713 4.47902 4.49752 4.52220 4.53660 4.57004 4.61580 4.70291 4.77566 4.80835 4.87220 5.02952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.157352 -0.520633 -0.519482 -0.514983 -0.629912 -0.567127 -0.633245 -0.639660 -0.618157 -0.586292 -0.516643 -0.582414 -0.296819 -0.376311 -0.085870 -0.133158 0.303756 0.351385 0.588991 0.234001 -0.049557 0.033611 0.585201 -0.387200 0.490528 -0.089408 -0.349346 0.171362 0.538004 -0.103497 -0.164249 0.325297 -0.163063 -0.127104 0.313232 -0.191780 0.339437 0.307309 0.121217 0.127680 0.138762 0.189604 0.162068 0.128214 0.120711 0.112124 0.132085 0.085239 0.089182 0.097107 0.091649 0.170768 0.169094 0.170937 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0297 -14.2548 5.3468 15.7489 -329.1430 -242.3240 -278.3286 -64.3365 18.3083 -33.5789 -45.8778 40.9411 4.9366 -64.3365 18.3083 -33.5789 -125.3503 -9.6916 41.5809 -188.5540 -54.5336 408.2953 -51.6734 -16.8707 -37.9209 26.7547 -35978.7971 -2546.0309 -3367.5141 -3686.0068 3271.9155 -1178.3271 -247.0288 18.5020 -225.1113 -5500.1136 -7214.5318 -947.0403 -161.6558 -60.1723 -494.5832 0 -2176.9274216 2.561E-9 2.223E-6 -34.109,30.4387374,3.6702627,-47.8326123,13.6117397,-24.9651139 C01 [X(C20H18N6O9S1)] 2.3066455 -6.303265 2.3760758 0.000000121 -0.000001357 -0.000000555 -0.000000299 0.000000056 -0.000002115 0.000000358 -0.000004689 -0.000000901 0.000000731 -0.000002694 0.000004070 0.000000984 -0.000004348 0.000004854 0.000000312 -0.000001625 0.000001263 0.000000737 -0.000000969 0.000005396 -0.000000569 0.000004137 -0.000001485 -0.000000558 0.000005941 0.000000814 0.000000038 0.000003231 0.000002932 0.000000365 -0.000002203 0.000001059 -0.000000023 -0.000000590 -0.000000832 -0.000000097 -0.000000479 -0.000001052 -0.000000215 0.000002535 0.000000407 -0.000000207 0.000001271 -0.000000633 -0.000000302 0.000002992 0.000000224 0.000000222 -0.000002423 -0.000000694 0.000000066 -0.000002228 -0.000001334 0.000000590 -0.000002637 0.000002093 0.000000298 -0.000001593 0.000002003 0.000000118 -0.000000076 0.000000385 -0.000000204 0.000000493 -0.000002020 0.000000030 -0.000000175 0.000000021 -0.000000116 0.000000772 0.000000743 0.000000734 -0.000002367 0.000004252 0.000000104 -0.000004844 -0.000003402 -0.000000316 0.000002098 -0.000000713 -0.000000230 0.000002350 0.000000249 -0.000000501 0.000004286 -0.000000450 0.000000059 0.000002703 0.000002646 -0.000000297 0.000002353 -0.000001183 -0.000000023 0.000000301 -0.000000329 0.000000210 0.000003001 0.000003576 -0.000000335 0.000002629 -0.000000286 -0.000000274 0.000002896 0.000002118 0.000000040 -0.000002686 -0.000002083 0.000000201 0.000003302 0.000004586 -0.000000286 0.000001017 -0.000001548 0.000000096 -0.000003572 -0.000002355 -0.000000360 -0.000000335 -0.000003403 -0.000000514 0.000002392 -0.000002200 0.000000226 0.000000773 0.000002663 -0.000000239 0.000002413 0.000000006 0.000000282 -0.000006666 -0.000003627 -0.000000032 -0.000003687 -0.000003763 -0.000000048 -0.000004507 -0.000004622 -0.000000501 0.000001923 -0.000002651 0.000000127 0.000002701 0.000003819 -0.000000571 0.000002133 -0.000003044 0.000000270 0.000003180 0.000005444 -0.000000437 0.000002624 -0.000001418 -0.000000112 -0.000002973 -0.000003739 0.000000014 -0.000002673 -0.000002303 0.000000330 -0.000004108 -0.000000884 500.31379999999973 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4669,-.2271,.2819;.891,-1.6208,.0117;-1.2025,-1.1807,2.9526;-.8536,1.7938,1.7975;2.2456,2.5468,2.3967;-3.5756,-.1028,1.4765;3.0925,3,.3459;-1.8692,-1.5207,-2.0471;-3.6076,-.3559,-2.8888;-9.301,.2582,-.6544;.9576,.307,1.3742;-1.7347,-1.1653,.6218;8.0877,-.2267,-.5156;6.7507,.5018,-2.0701;8.8489,.0838,-1.5941;8.0399,.5141,-2.5045;-.8235,-.7898,1.6634;.6667,-1.1188,1.2999;-.3372,.7074,1.6608;2.0924,.8622,.7558;2.7507,.032,-.0901;2.2376,-1.3628,-.4156;-3.0464,-.7651,.5865;4.0387,.4194,-.7479;2.5155,2.282,1.2026;-1.481,-2.5749,3.1051;-3.814,-1.2921,-.6448;-5.2571,-.8575,-.6446;-3.0274,-1.0098,-2.0008;-5.6202,.4909,-.7768;-6.2879,-1.7964,-.5208;6.7973,.0351,-.8263;-6.9554,.8875,-.7814;-7.6325,-1.4197,-.5269;-7.97,-.0705,-.6558;8.6714,-.7457,.7135;-9.3912,1.2171,-.7454;-1.3776,-1.5106,-.283;1.2044,-1.701,2.0592;2.9132,-2.1264,.0017;2.2229,-1.5033,-1.5014;4.1265,1.5035,-.7871;4.1488,-.0249,-1.7387;-1.6754,-2.7291,4.1676;-2.3593,-2.8761,2.5262;-.6264,-3.1943,2.8042;-3.7791,-2.3854,-.5511;-4.8453,1.2417,-.8847;-6.0397,-2.8502,-.4167;-7.2135,1.939,-.885;-8.4222,-2.1584,-.4309;8.2983,-1.7528,.9109;9.7508,-.7735,.576;8.4226,-.0893,1.55; Gaussian 16 GINC-DIZZY GMALLOCI moxalactam opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.31379999999973 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;2;3;4;5;6;7;8;9;10;1;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54nS0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4669,-.2271,.2819;.891,-1.6208,.0117;-1.2025,-1.1807,2.9526;-.8536,1.7938,1.7975;2.2456,2.5468,2.3967;-3.5756,-.1028,1.4765;3.0925,3,.3459;-1.8692,-1.5207,-2.0471;-3.6076,-.3559,-2.8888;-9.301,.2582,-.6544;.9576,.307,1.3742;-1.7347,-1.1653,.6218;8.0877,-.2267,-.5156;6.7507,.5018,-2.0701;8.8489,.0838,-1.5941;8.0399,.5141,-2.5045;-.8235,-.7898,1.6634;.6667,-1.1188,1.2999;-.3372,.7074,1.6608;2.0924,.8622,.7558;2.7507,.032,-.0901;2.2376,-1.3628,-.4156;-3.0464,-.7651,.5865;4.0387,.4194,-.7479;2.5155,2.282,1.2026;-1.481,-2.5749,3.1051;-3.814,-1.2921,-.6448;-5.2571,-.8575,-.6446;-3.0274,-1.0098,-2.0008;-5.6202,.4909,-.7768;-6.2879,-1.7964,-.5208;6.7973,.0351,-.8263;-6.9554,.8875,-.7814;-7.6325,-1.4197,-.5269;-7.97,-.0705,-.6558;8.6714,-.7457,.7135;-9.3912,1.2171,-.7454;-1.3776,-1.5106,-.283;1.2044,-1.701,2.0592;2.9132,-2.1264,.0017;2.2229,-1.5033,-1.5014;4.1265,1.5035,-.7871;4.1488,-.0249,-1.7387;-1.6754,-2.7291,4.1677;-2.3593,-2.8761,2.5262;-.6264,-3.1943,2.8042;-3.7791,-2.3854,-.5511;-4.8453,1.2417,-.8847;-6.0397,-2.8502,-.4167;-7.2135,1.939,-.885;-8.4222,-2.1584,-.4309;8.2983,-1.7528,.9109;9.7508,-.7735,.576;8.4226,-.0893,1.55; moxalactam opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 37 18 19 20 17 23 38 15 32 36 16 32 16 18 19 39 21 25 22 24 40 41 27 42 43 44 45 46 28 29 47 30 31 33 48 34 49 35 50 35 51 52 53 54 1.8757 1.7512 1.4006 1.4361 1.3995 1.4298 1.2107 1.2525 1.2292 1.2579 1.2667 1.2461 1.3709 0.9675 1.457 1.3853 1.4066 1.4339 1.3719 1.0321 1.3561 1.3528 1.4563 1.3604 1.3293 1.2917 1.5687 1.5742 1.0976 1.3558 1.5474 1.5214 1.4972 1.1017 1.0949 1.5437 1.0884 1.0915 1.0911 1.0943 1.0975 1.5071 1.5929 1.0978 1.4026 1.3998 1.3929 1.0844 1.3964 1.0876 1.4011 1.0877 1.3967 1.0856 1.0921 1.0885 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 40 6 6 12 1 1 1 21 21 42 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 52 52 53 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 37 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 39 17 39 39 11 17 17 21 25 25 22 24 24 21 40 41 40 41 41 12 27 27 21 42 43 42 43 43 7 20 20 44 45 46 45 46 46 28 29 47 29 47 47 30 31 31 9 27 27 33 48 48 34 49 49 13 14 14 35 50 50 35 51 51 33 34 34 52 53 54 53 54 54 100.3314 111.0664 115.0517 109.1517 96.1291 121.6672 136.9648 123.361 120.2999 113.9405 107.9682 121.8576 130.1742 105.5899 106.5697 111.4361 115.08 114.3383 110.5403 112.3581 116.3702 84.5861 111.4476 116.1293 111.5715 88.4332 112.7035 114.6042 132.9617 136.1787 90.8098 115.1055 117.1224 127.5332 122.0796 122.2315 115.6827 114.6624 109.7426 105.0414 110.338 109.529 107.151 123.3804 123.1889 113.3548 108.9443 107.5588 106.3388 110.0571 112.3464 111.3876 128.8599 114.224 116.906 106.0467 111.613 111.6795 109.4671 109.0244 108.936 112.185 111.899 104.8398 114.9508 108.5177 103.497 121.674 120.7754 117.5491 127.6836 114.2802 118.0159 121.4796 119.3423 119.1767 121.8539 119.3597 118.7865 123.3846 128.1795 108.4359 119.9457 120.2071 119.847 119.5809 121.0963 119.3227 122.63 117.7797 119.5903 110.1397 107.4576 109.9382 109.7552 109.758 109.7601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 37 37 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 47 47 23 23 28 28 47 47 27 27 31 31 27 27 30 30 28 28 48 48 28 28 49 49 30 30 50 50 31 31 51 51 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 21 42 43 13 14 11 17 39 21 40 41 12 18 19 44 45 46 33 34 2 17 39 2 17 39 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 52 53 54 52 53 54 15 1 13 14 2 11 39 2 11 39 2 11 39 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 40 41 2 40 41 1 42 43 1 42 43 28 29 47 28 29 47 30 31 30 31 30 31 8 9 8 9 8 9 33 48 33 48 34 49 34 49 35 50 35 50 35 51 35 51 10 34 10 34 10 33 10 33 168.5705 -72.1594 47.2704 177.0701 -3.0296 56.508 155.7141 -70.4496 -42.8889 81.9389 -163.1719 54.1047 -78.1673 -171.5438 175.3402 -65.519 56.6975 -0.3377 179.7132 115.9226 -1.6322 -117.7387 -42.5078 -160.0625 83.8309 -176.0498 1.626 -23.3395 154.3363 10.9071 -163.9049 -136.7072 48.4808 59.2415 -167.5612 -72.395 -139.4156 -6.2183 88.9479 -3.63 179.4522 -166.04 17.0422 0.1078 -179.8677 179.7873 -0.1301 -0.24 179.8426 -117.2376 2.2826 121.6944 62.793 -177.6868 -58.275 -0.0323 -179.8133 0.099 -0.0471 138.1127 -108.6832 5.656 4.5543 117.7584 -127.9025 -111.7697 1.4344 115.7736 -69.9755 112.481 63.7329 -113.8106 176.0352 -1.5083 4.0909 -174.966 178.2661 -0.7908 30.8879 -150.1611 -143.1854 35.7655 12.2326 -112.2813 129.9979 -168.6527 66.8334 -50.8873 94.6632 -23.0388 -147.777 -84.4501 157.8479 33.1097 2.0669 132.9802 -115.5056 178.9915 -50.0951 61.4191 65.8421 -114.6173 -63.5024 116.0382 -178.7994 0.7412 58.5575 -122.9575 -171.9571 6.5279 -53.7985 124.6865 179.7447 0.1642 0.1899 -179.3906 -179.5645 0.4315 -0.0054 179.9905 -0.1846 179.9869 179.3966 -0.4319 -0.1828 179.9462 179.8213 -0.0498 -179.9573 -0.0092 -0.1282 179.8199 -179.8609 0.1884 0.0124 -179.9382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00148 0.00177 0.00205 0.00233 0.00269 0.00304 0.00343 0.00422 0.00535 0.00578 0.00641 0.00753 0.00876 0.00961 0.01109 0.01182 0.01289 0.01435 0.01568 0.01606 0.01682 0.01721 0.01939 0.02026 0.02173 0.02306 0.02344 0.02718 0.02778 0.03049 0.03054 0.03586 0.04220 0.04498 0.04810 0.04830 0.05104 0.05327 0.05572 0.05984 0.06044 0.06052 0.06284 0.06328 0.06447 0.06673 0.06816 0.07362 0.07897 0.08060 0.08330 0.08664 0.08717 0.09679 0.10264 0.10662 0.10800 0.11289 0.11396 0.11609 0.11898 0.12065 0.12364 0.12685 0.13037 0.13193 0.14132 0.14448 0.14562 0.15318 0.16103 0.16430 0.16635 0.16674 0.17311 0.17568 0.17677 0.18090 0.18122 0.18313 0.18610 0.18662 0.18761 0.18940 0.19141 0.19493 0.19926 0.20225 0.20604 0.20637 0.21024 0.21337 0.22296 0.23017 0.23151 0.23687 0.23729 0.24228 0.25698 0.26262 0.27278 0.28543 0.29050 0.29713 0.30370 0.30889 0.31243 0.31688 0.32205 0.32408 0.32478 0.32794 0.33044 0.33159 0.33529 0.33602 0.34198 0.34360 0.34393 0.34522 0.34584 0.34840 0.34908 0.35479 0.35636 0.35698 0.35841 0.36150 0.36451 0.36759 0.37220 0.38067 0.38543 0.38793 0.40324 0.41363 0.42881 0.42917 0.44917 0.45751 0.46458 0.46595 0.47507 0.51376 0.52295 0.56163 0.56206 0.58168 0.59754 0.60662 0.63403 0.76481 0.76638 0.80189 0.85210 Angle between quadratic step and forces= 79.28 degrees. 1 2 0.00000787 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.54460 3.30934 2.64677 2.71392 2.64466 2.70195 2.28784 2.36690 2.32281 2.37716 2.39378 2.35483 2.59070 1.82830 2.75338 2.61781 2.65801 2.70976 2.59245 1.95048 2.56268 2.55651 2.75204 2.57087 2.51196 2.44100 2.96441 2.97480 2.07425 2.56216 2.92416 2.87512 2.82934 2.08192 2.06904 2.91711 2.05674 2.06264 2.06186 2.06785 2.07402 2.84807 3.01011 2.07462 2.65050 2.64525 2.63215 2.04920 2.63880 2.05531 2.64765 2.05544 2.63936 2.05152 2.06369 2.05699 2.06363 1.75111 1.93847 2.00803 1.90506 1.67777 2.12349 2.39049 2.15306 2.09963 1.98864 1.88440 2.12682 2.27197 1.84289 1.85999 1.94493 2.00853 1.99558 1.92929 1.96102 2.03104 1.47631 1.94513 2.02684 1.94729 1.54345 1.96705 2.00022 2.32062 2.37677 1.58493 2.00897 2.04417 2.22587 2.13069 2.13334 2.01904 2.00124 1.91537 1.83332 1.92576 1.91164 1.87014 2.15339 2.15005 1.97841 1.90144 1.87726 1.85596 1.92086 1.96082 1.94408 2.24903 1.99358 2.04039 1.85086 1.94801 1.94917 1.91056 1.90283 1.90129 1.95800 1.95301 1.82980 2.00627 1.89399 1.80636 2.12361 2.10793 2.05162 2.22850 1.99457 2.05977 2.12022 2.08292 2.08003 2.12675 2.08322 2.07322 2.15347 2.23715 1.89256 2.09345 2.09801 2.09172 2.08708 2.11353 2.08257 2.14030 2.05564 2.08724 1.92230 1.87549 1.91878 1.91559 1.91564 1.91568 2.94211 -1.25942 0.82502 3.09046 -0.05288 0.98625 2.71772 -1.22958 -0.74855 1.43010 -2.84789 0.94431 -1.36428 -2.99400 3.06026 -1.14352 0.98956 -0.00589 3.13659 2.02323 -0.02849 -2.05493 -0.74190 -2.79362 1.46312 -3.07265 0.02838 -0.40735 2.69368 0.19036 -2.86068 -2.38599 0.84615 1.03396 -2.92449 -1.26353 -2.43326 -0.10853 1.55243 -0.06335 3.13203 -2.89794 0.29744 0.00188 -3.13928 3.13788 -0.00227 -0.00419 3.13885 -2.04618 0.03984 2.12397 1.09594 -3.10122 -1.01709 -0.00056 -3.13833 0.00173 -0.00082 2.41052 -1.89688 0.09872 0.07949 2.05527 -2.23232 -1.95075 0.02504 2.02063 -1.22130 1.96316 1.11235 -1.98637 3.07239 -0.02633 0.07140 -3.05373 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R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 28 28 30 30 31 31 33 33 34 34 36 36 36 24 32 18 22 17 26 19 25 23 25 29 29 35 37 18 19 20 17 23 38 15 32 36 16 32 16 18 19 39 21 25 22 24 40 41 27 42 43 44 45 46 28 29 47 30 31 33 48 34 49 35 50 35 51 52 53 54 1.8757 1.7512 1.4006 1.4361 1.3995 1.4298 1.2107 1.2525 1.2292 1.2579 1.2667 1.2461 1.3709 0.9675 1.457 1.3853 1.4066 1.4339 1.3719 1.0321 1.3561 1.3528 1.4563 1.3604 1.3293 1.2917 1.5687 1.5742 1.0976 1.3558 1.5474 1.5214 1.4972 1.1017 1.0949 1.5437 1.0884 1.0915 1.0911 1.0943 1.0975 1.5071 1.5929 1.0978 1.4026 1.3998 1.3929 1.0844 1.3964 1.0876 1.4011 1.0877 1.3967 1.0856 1.0921 1.0885 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 24 18 17 35 18 18 19 17 17 23 15 15 32 16 13 14 3 3 3 12 12 18 2 2 2 11 11 17 4 4 11 11 11 21 20 20 22 2 2 2 21 21 40 6 6 12 1 1 1 21 21 42 5 5 7 3 3 3 44 44 45 23 23 23 28 28 29 27 27 30 8 8 9 28 28 33 28 28 34 1 1 13 30 30 35 31 31 35 10 10 33 13 13 13 52 52 53 1 2 3 10 11 11 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 32 22 26 37 19 20 20 23 38 38 32 36 36 32 16 15 12 18 19 18 19 19 11 17 39 17 39 39 11 17 17 21 25 25 22 24 24 21 40 41 40 41 41 12 27 27 21 42 43 42 43 43 7 20 20 44 45 46 45 46 46 28 29 47 29 47 47 30 31 31 9 27 27 33 48 48 34 49 49 13 14 14 35 50 50 35 51 51 33 34 34 52 53 54 53 54 54 100.3314 111.0664 115.0517 109.1517 96.1291 121.6672 136.9648 123.361 120.2999 113.9405 107.9682 121.8576 130.1742 105.5899 106.5697 111.4361 115.08 114.3383 110.5403 112.3581 116.3702 84.5861 111.4476 116.1293 111.5715 88.4332 112.7035 114.6042 132.9617 136.1787 90.8098 115.1055 117.1224 127.5332 122.0796 122.2315 115.6827 114.6624 109.7426 105.0414 110.338 109.529 107.151 123.3804 123.1889 113.3548 108.9443 107.5588 106.3388 110.0571 112.3464 111.3876 128.8599 114.224 116.906 106.0467 111.613 111.6795 109.4671 109.0244 108.936 112.185 111.899 104.8398 114.9508 108.5177 103.497 121.674 120.7754 117.5491 127.6836 114.2802 118.0159 121.4796 119.3423 119.1767 121.8539 119.3597 118.7865 123.3846 128.1795 108.4359 119.9457 120.2071 119.847 119.5809 121.0963 119.3227 122.63 117.7797 119.5903 110.1397 107.4576 109.9382 109.7552 109.758 109.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 32 32 32 24 24 22 22 22 18 18 18 26 26 26 17 17 17 37 37 19 19 19 20 20 20 18 18 20 20 18 18 19 19 23 23 23 38 38 38 17 17 38 38 32 36 15 15 36 36 15 15 15 32 32 32 32 16 16 13 3 3 3 12 12 12 19 19 19 3 3 12 12 18 18 11 11 25 25 11 11 21 21 20 20 20 24 24 24 20 20 20 22 22 22 6 6 6 12 12 12 23 23 29 29 47 47 23 23 28 28 47 47 27 27 31 31 27 27 30 30 28 28 48 48 28 28 49 49 30 30 50 50 31 31 51 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 24 24 24 32 32 18 18 18 22 22 22 17 17 17 26 26 26 35 35 18 18 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 17 17 23 23 23 23 15 15 32 32 32 32 36 36 36 36 36 36 16 32 32 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 21 42 43 13 14 11 17 39 21 40 41 12 18 19 44 45 46 33 34 2 17 39 2 17 39 4 17 4 17 21 25 21 25 3 18 19 3 18 19 6 27 6 27 16 16 1 14 1 14 52 53 54 52 53 54 15 1 13 14 2 11 39 2 11 39 2 11 39 4 11 4 11 4 11 22 24 22 24 5 7 5 7 2 40 41 2 40 41 1 42 43 1 42 43 28 29 47 28 29 47 30 31 30 31 30 31 8 9 8 9 8 9 33 48 33 48 34 49 34 49 35 50 35 50 35 51 35 51 10 34 10 34 10 33 10 168.5705 -72.1594 47.2704 177.0701 -3.0296 56.508 155.7141 -70.4496 -42.8889 81.9389 -163.1719 54.1047 -78.1673 -171.5438 175.3402 -65.519 56.6975 -0.3377 179.7132 115.9226 -1.6322 -117.7387 -42.5078 -160.0625 83.8309 -176.0498 1.626 -23.3395 154.3363 10.9071 -163.9049 -136.7072 48.4808 59.2415 -167.5612 -72.395 -139.4156 -6.2183 88.9479 -3.63 179.4522 -166.04 17.0422 0.1078 -179.8677 179.7873 -0.1301 -0.24 179.8426 -117.2376 2.2826 121.6944 62.793 -177.6868 -58.275 -0.0323 -179.8133 0.099 -0.0471 138.1127 -108.6832 5.656 4.5543 117.7584 -127.9025 -111.7697 1.4344 115.7736 -69.9755 112.481 63.7329 -113.8106 176.0352 -1.5083 4.0909 -174.966 178.2661 -0.7908 30.8879 -150.1611 -143.1854 35.7655 12.2326 -112.2813 129.9979 -168.6527 66.8334 -50.8873 94.6632 -23.0388 -147.777 -84.4501 157.8479 33.1097 2.0669 132.9802 -115.5056 178.9915 -50.0951 61.4191 65.8421 -114.6173 -63.5024 116.0382 -178.7994 0.7412 58.5575 -122.9575 -171.9571 6.5279 -53.7985 124.6865 179.7447 0.1642 0.1899 -179.3906 -179.5645 0.4315 -0.0054 179.9905 -0.1846 179.9869 179.3966 -0.4319 -0.1828 179.9462 179.8213 -0.0498 -179.9573 -0.0092 -0.1282 179.8199 -179.8609 0.1884 0.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 54 54 54 1.00e+00 60 F 0.2640508 0.0369727 0.0359685 1 -2176.92742155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 6.74D-14 1.00D-09 XBig12= 3.93D+02 6.93D+00. AX will form 80 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 6.74D-14 1.00D-09 XBig12= 8.76D+01 1.52D+00. 162 vectors produced by pass 2 Test12= 6.74D-14 1.00D-09 XBig12= 8.38D-01 1.12D-01. 162 vectors produced by pass 3 Test12= 6.74D-14 1.00D-09 XBig12= 5.75D-03 9.80D-03. 162 vectors produced by pass 4 Test12= 6.74D-14 1.00D-09 XBig12= 1.72D-05 5.46D-04. 149 vectors produced by pass 5 Test12= 6.74D-14 1.00D-09 XBig12= 2.35D-08 1.19D-05. 55 vectors produced by pass 6 Test12= 6.74D-14 1.00D-09 XBig12= 2.54D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 6.74D-14 1.00D-09 XBig12= 2.38D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 1017 with 165 vectors. Isotropic polarizability for W= 0.000000 384.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25840.400S 2018-04-14T19:31:23.000 -19.10836 -19.06921 -19.06755 -19.06663 -19.06617 -14.44126 -14.40702 -14.39608 -14.37312 -14.36121 -14.34132 -10.29554 -10.29234 -10.28868 -10.28108 -10.27743 -10.25837 -10.25615 -10.24745 -10.24224 -10.24072 -10.22792 -10.22575 -10.22275 -10.20304 -10.18220 -10.18158 -10.18111 -10.18050 -10.17967 -10.17828 -7.96783 -5.93328 -5.92872 -5.92273 -1.13799 -1.07853 -1.05242 -1.05128 -1.03858 -1.02084 -1.00130 -1.00089 -0.96011 -0.95427 -0.91825 -0.91372 -0.90166 -0.90034 -0.84366 -0.83549 -0.79051 -0.76547 -0.75374 -0.73864 -0.73740 -0.70994 -0.69941 -0.69132 -0.66810 -0.64591 -0.63490 -0.61233 -0.60669 -0.59365 -0.57600 -0.56536 -0.55649 -0.53451 -0.52606 -0.52316 -0.51381 -0.51137 -0.50452 -0.49622 -0.49010 -0.47805 -0.47339 -0.46828 -0.45867 -0.45122 -0.44618 -0.44118 -0.43962 -0.43447 -0.43171 -0.42424 -0.42223 -0.41958 -0.41757 -0.41219 -0.41138 -0.41000 -0.39923 -0.39801 -0.39641 -0.38804 -0.38607 -0.37830 -0.37795 -0.37368 -0.36827 -0.36515 -0.35694 -0.35169 -0.34437 -0.33966 -0.33470 -0.33015 -0.32681 -0.32215 -0.31089 -0.30683 -0.30412 -0.29365 -0.28950 -0.27945 -0.27693 -0.24955 -0.24452 -0.24338 -0.23620 -0.22857 -0.22750 -0.22536 -0.22430 -0.21578 -0.20896 -0.20825 -0.20040 -0.03103 -0.01472 0.00610 0.01092 0.01781 0.02010 0.02181 0.03802 0.07052 0.08204 0.08908 0.09295 0.10366 0.11013 0.11222 0.11777 0.12283 0.12877 0.13519 0.13916 0.14431 0.15103 0.15375 0.15805 0.16266 0.16350 0.16708 0.17049 0.17219 0.18022 0.18694 0.19227 0.19883 0.20354 0.20428 0.21312 0.22420 0.22985 0.23184 0.23784 0.25104 0.25315 0.25421 0.26512 0.26997 0.27199 0.28876 0.30407 0.30568 0.31974 0.32869 0.33519 0.34383 0.34868 0.35016 0.35400 0.36327 0.37686 0.37797 0.39208 0.39331 0.40024 0.40552 0.41188 0.42661 0.43965 0.44350 0.45168 0.48019 0.48837 0.49639 0.50581 0.51204 0.51382 0.52132 0.52387 0.53021 0.53177 0.53896 0.54214 0.54595 0.54921 0.55480 0.56127 0.56493 0.56805 0.57129 0.57989 0.58114 0.58803 0.59349 0.59989 0.60780 0.61067 0.61463 0.62030 0.62164 0.62301 0.62515 0.63152 0.63392 0.64101 0.64431 0.64668 0.65236 0.65739 0.66985 0.67109 0.67475 0.67604 0.68056 0.68898 0.69639 0.70200 0.70785 0.70830 0.71426 0.72716 0.72986 0.74010 0.74616 0.75276 0.76084 0.76253 0.76964 0.77147 0.77722 0.78635 0.79410 0.79938 0.80134 0.81064 0.81686 0.81765 0.82461 0.82608 0.83029 0.83323 0.84323 0.84437 0.84609 0.85007 0.85239 0.85608 0.86261 0.87105 0.87688 0.88237 0.88608 0.88892 0.89097 0.89465 0.90261 0.90731 0.91005 0.91122 0.91583 0.91864 0.92832 0.93065 0.93503 0.94417 0.95077 0.95415 0.95834 0.95953 0.96654 0.97709 0.98531 0.99162 1.00176 1.00340 1.00844 1.01712 1.02201 1.02666 1.04039 1.04270 1.04537 1.05558 1.06103 1.06394 1.06899 1.07994 1.09672 1.10443 1.11017 1.12003 1.12161 1.13039 1.13410 1.13817 1.15193 1.15538 1.16359 1.17402 1.18465 1.19473 1.20053 1.20580 1.21126 1.22963 1.23823 1.24132 1.24158 1.24677 1.25492 1.26347 1.26931 1.28237 1.29018 1.29606 1.31482 1.33118 1.33843 1.34073 1.34544 1.35166 1.36281 1.37563 1.38549 1.39920 1.40648 1.41053 1.41442 1.42352 1.43232 1.45495 1.45929 1.46468 1.47780 1.48470 1.48962 1.49087 1.50539 1.52999 1.53431 1.53820 1.55272 1.55907 1.56699 1.56832 1.58622 1.59496 1.59959 1.61776 1.61983 1.63029 1.64479 1.65562 1.66629 1.68025 1.68276 1.69689 1.71214 1.72292 1.73272 1.74237 1.74482 1.74839 1.75694 1.75939 1.76455 1.77063 1.77713 1.78666 1.78949 1.80999 1.81367 1.82035 1.82875 1.83844 1.84187 1.84757 1.85070 1.85392 1.86316 1.87116 1.87365 1.87849 1.88457 1.88957 1.89087 1.90065 1.90259 1.90722 1.91266 1.91785 1.92243 1.92884 1.93311 1.93499 1.93852 1.94090 1.94775 1.95865 1.95932 1.96219 1.96880 1.97649 1.98195 1.99029 1.99777 2.00321 2.01106 2.01369 2.01441 2.01812 2.03057 2.03497 2.04536 2.04820 2.05142 2.05520 2.06051 2.07039 2.07787 2.08156 2.08799 2.09458 2.10329 2.11236 2.11789 2.12826 2.13894 2.14186 2.15247 2.15415 2.16168 2.16573 2.17699 2.18355 2.18847 2.19820 2.20442 2.20469 2.21955 2.23501 2.24675 2.28017 2.28267 2.29285 2.29596 2.30065 2.30775 2.31853 2.32360 2.33631 2.34229 2.34496 2.35545 2.36162 2.37832 2.38743 2.39617 2.40569 2.41427 2.41679 2.42010 2.42286 2.42619 2.43483 2.46143 2.46256 2.47170 2.48076 2.48429 2.49371 2.50030 2.50769 2.51840 2.52988 2.54027 2.54334 2.56290 2.56865 2.57129 2.58036 2.59522 2.59788 2.61189 2.61348 2.61525 2.62282 2.62424 2.62983 2.63239 2.63770 2.64709 2.65665 2.66461 2.67467 2.67948 2.69178 2.70721 2.71472 2.72432 2.72712 2.73944 2.74145 2.74675 2.74966 2.75418 2.77206 2.78242 2.79607 2.80670 2.80963 2.81801 2.83324 2.83750 2.84233 2.85203 2.85515 2.86001 2.87230 2.87602 2.88349 2.89854 2.92393 2.92440 2.93397 2.93576 2.95488 2.96460 2.96920 2.98240 3.00191 3.00952 3.02649 3.04030 3.04803 3.07589 3.09416 3.10810 3.11560 3.12567 3.12847 3.16416 3.18248 3.20696 3.20787 3.21353 3.22316 3.25893 3.26469 3.28887 3.31232 3.32596 3.36833 3.37489 3.38536 3.39738 3.41409 3.41814 3.43136 3.44271 3.44820 3.47045 3.47563 3.51595 3.52259 3.54543 3.68858 3.84938 3.91225 3.92650 3.98530 4.00851 4.05836 4.05968 4.10550 4.11526 4.13129 4.16015 4.17222 4.19995 4.21241 4.22192 4.27356 4.28399 4.29733 4.31077 4.34851 4.41552 4.43839 4.43969 4.47713 4.47902 4.49752 4.52220 4.53660 4.57004 4.61580 4.70291 4.77566 4.80835 4.87220 5.02952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.157352 -0.520632 -0.519482 -0.514983 -0.629913 -0.567127 -0.633244 -0.639661 -0.618157 -0.586294 -0.516644 -0.582415 -0.296820 -0.376311 -0.085869 -0.133158 0.303756 0.351385 0.588991 0.234000 -0.049557 0.033611 0.585202 -0.387200 0.490528 -0.089408 -0.349345 0.171362 0.538005 -0.103498 -0.164249 0.325297 -0.163061 -0.127104 0.313233 -0.191780 0.339438 0.307309 0.121217 0.127680 0.138762 0.189604 0.162068 0.128214 0.120711 0.112124 0.132085 0.085239 0.089182 0.097107 0.091649 0.170768 0.169094 0.170937 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C 0.157352 -0.520632 -0.519482 -0.514983 -0.629913 -0.567127 -0.633244 -0.639661 -0.618157 -0.246856 -0.516644 -0.275106 -0.296820 -0.376311 -0.085869 -0.133158 0.303756 0.472603 0.588991 0.234000 -0.049557 0.300053 0.585202 -0.035528 0.490528 0.271641 -0.217260 0.171362 0.538005 -0.018258 -0.075067 0.325297 -0.065954 -0.035455 0.313233 0.319019 -2.00000 512.502 -30.284 331.706 -46.967 -5.731 308.440 551.958 -49.561 412.428 -54.875 -4.135 390.611 -7.5022 -4.1162 0.0015 0.0017 0.0018 6.5513 10.8046 11.3659 18.2948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5793 11.0896 18.0225 20.5686 26.3905 33.7894 43.0469 48.8597 49.4614 51.0790 59.3778 67.1910 80.2249 92.1620 95.9279 108.1607 115.9871 130.0020 141.9562 147.3789 151.5388 167.3828 170.6414 186.4362 205.7659 211.4236 216.8309 251.6283 258.3394 261.0669 289.1470 293.6886 311.8286 321.2923 339.9965 350.4130 362.5666 367.2848 383.8022 388.4388 417.4786 422.3815 425.9443 432.2372 466.5044 500.8569 524.8195 535.2211 546.6903 563.2838 590.1251 599.7842 634.4700 655.6377 661.1658 679.8386 691.8579 697.4947 717.2483 719.8091 726.1956 734.9760 752.8265 764.0769 786.6884 795.2177 802.4197 813.0278 823.4783 831.2876 842.1625 862.7253 887.8660 893.7417 911.9525 937.3958 953.4289 972.7619 994.2184 996.0047 1008.3606 1013.9099 1030.8976 1043.2624 1048.6716 1059.9816 1072.1658 1107.7005 1117.0185 1123.5003 1151.0162 1152.1818 1154.3694 1176.9977 1181.8210 1185.8650 1189.8984 1194.3805 1196.7353 1198.7530 1210.4192 1224.9871 1235.9185 1257.7257 1265.6951 1266.9062 1283.6243 1291.3559 1305.6037 1325.1491 1336.4322 1360.1506 1361.4163 1368.7548 1373.7251 1375.5574 1406.5214 1419.6954 1433.8924 1436.5167 1470.4812 1475.9823 1481.4455 1485.0435 1488.4676 1492.6330 1497.4280 1509.1599 1510.1499 1527.3953 1556.1180 1643.3046 1666.7509 1668.1363 1714.5015 1721.5115 1752.9539 1839.9787 2992.0475 3026.9220 3043.0451 3045.3337 3077.1523 3085.3614 3095.4901 3100.1743 3150.1374 3153.9213 3170.6376 3172.5063 3179.5169 3192.9796 3201.2557 3210.0862 3263.7221 3808.0376 9.8120 8.2748 7.1605 5.5783 6.2927 5.5739 6.9112 8.0691 7.6927 9.4486 7.5695 8.4020 2.9594 2.2782 1.7584 6.2726 5.3903 5.2739 3.6486 2.7960 3.8029 6.1652 4.4728 4.8403 5.5770 4.7302 3.6773 9.0654 5.7887 8.2298 8.1013 4.7469 5.2557 8.5353 1.1057 7.0141 5.3384 7.3059 7.4626 6.6596 4.1115 5.4742 3.4280 5.0119 4.9791 11.3190 5.9857 3.7198 4.8237 6.3584 7.0331 7.0242 8.0688 6.3508 6.8954 5.8574 11.0318 5.2031 8.2617 5.9326 13.1468 5.8348 4.1471 3.6491 1.5784 9.1407 5.4683 1.7456 3.7315 2.0968 4.6834 3.4115 5.0986 2.1880 2.5037 1.6775 1.4118 4.1069 3.4260 3.5260 3.5877 4.3707 2.5758 2.7913 3.9691 7.3315 6.0512 11.7925 4.0467 1.3775 2.5832 1.3617 3.8046 1.3544 1.5629 3.9327 2.1591 1.2979 1.2241 2.1364 1.8549 1.7733 2.0550 1.4803 1.9693 3.1068 1.3880 4.2786 2.5859 2.9028 11.8231 2.1552 2.4349 2.0625 3.7073 2.4254 2.4343 2.0666 4.0407 2.5484 1.1180 2.7107 1.1502 1.1541 1.6107 1.0501 1.1062 1.1916 1.0590 1.8406 2.7234 5.9090 8.3439 6.0522 11.3175 11.7559 8.3278 12.8256 1.0706 1.0378 1.0826 1.0847 1.0330 1.0916 1.0592 1.0998 1.1032 1.1071 1.0888 1.0893 1.1094 1.1044 1.0933 1.0929 1.0829 1.0661 0.0006 0.0006 0.0014 0.0014 0.0026 0.0037 0.0075 0.0113 0.0111 0.0145 0.0157 0.0223 0.0112 0.0114 0.0095 0.0432 0.0427 0.0525 0.0433 0.0358 0.0515 0.1018 0.0767 0.0991 0.1391 0.1246 0.1019 0.3382 0.2276 0.3305 0.3991 0.2412 0.3011 0.5191 0.0753 0.5074 0.4135 0.5807 0.6477 0.5920 0.4222 0.5754 0.3664 0.5517 0.6384 1.6730 0.9714 0.6278 0.8494 1.1887 1.4431 1.4888 1.9137 1.6085 1.7759 1.5950 3.1112 1.4914 2.5041 1.8111 4.0849 1.8570 1.3848 1.2552 0.5755 3.4056 2.0745 0.6798 1.4908 0.8537 1.9571 1.4960 2.3681 1.0297 1.2268 0.8685 0.7561 2.2897 1.9953 2.0609 2.1493 2.6473 1.6128 1.7899 2.5717 4.8533 4.0984 8.5251 2.9749 1.0244 2.0164 1.0651 2.9871 1.1055 1.2861 3.2585 1.8011 1.0909 1.0329 1.8088 1.6012 1.5678 1.8495 1.3796 1.8587 2.9380 1.3475 4.2039 2.5971 3.0033 12.4416 2.3491 2.6590 2.2766 4.1220 2.7039 2.8374 2.4541 4.8948 3.0984 1.4243 3.4793 1.4873 1.4996 2.1025 1.3784 1.4614 1.5990 1.4229 2.5300 3.8855 9.4016 13.6572 9.9227 19.6009 20.5271 15.0772 25.5831 5.6467 5.6020 5.9065 5.9268 5.7630 6.1224 5.9796 6.2277 6.4501 6.4883 6.4491 6.4595 6.6077 6.6338 6.6014 6.6352 6.7959 9.1087 1.6297 1.8984 8.2474 2.9060 6.3529 2.6243 8.8387 2.7313 1.4357 3.0868 5.2630 1.6524 5.7568 2.5202 0.9055 1.3667 5.6860 9.7870 1.7241 7.9853 6.3810 5.3152 14.2853 16.5463 4.0696 2.4771 0.5719 24.0566 3.4379 2.3485 9.6499 18.9172 23.8866 8.1220 159.3288 5.1801 4.0015 2.0591 17.5592 22.9858 13.6024 42.5736 2.0799 15.3783 5.3468 0.7999 29.2746 9.2939 11.3805 41.0747 45.5614 38.5330 29.7307 19.9553 2.4212 50.3358 3.2073 24.9966 11.6057 9.4912 3.1677 30.9451 50.5016 39.8868 164.2641 26.7514 58.5945 10.5250 34.6176 17.8888 1.8880 53.3850 17.1639 77.6950 23.5826 4.2747 1.3356 4.3770 18.5598 35.0006 26.9969 87.7803 1.2248 42.8441 14.5550 78.3589 162.0149 7.8340 59.4343 25.6059 129.4619 12.6237 241.3420 12.9338 84.7184 111.1029 45.6293 200.8385 49.3678 55.6956 28.3778 53.1007 40.9625 6.5949 26.7877 5.0553 128.5234 164.4879 14.6940 298.3548 100.5471 311.2000 220.8038 264.9747 75.3414 77.5024 444.0342 186.2210 47.5166 69.2733 86.3950 28.8998 14.8035 21.1692 16.7005 8.7498 21.5119 80.3825 23.3865 1243.5758 82.9545 23.8439 125.3197 77.8603 397.4939 564.2187 419.9103 1207.9035 90.7528 49.0386 26.7813 92.2431 19.1270 23.5110 46.8111 65.3997 37.0400 7.7942 52.1351 4.3141 24.7058 1.4122 28.7996 13.8445 550.2359 97.5194 -0.00 -0.13 -0.03 -0.04 -0.07 -0.05 -0.00 0.04 -0.03 0.05 0.01 -0.10 0.07 -0.06 -0.12 0.01 0.06 -0.02 0.11 -0.13 -0.12 -0.08 -0.04 -0.02 -0.08 -0.03 -0.01 -0.04 0.05 0.12 0.02 -0.04 -0.08 -0.03 0.00 -0.03 0.05 0.12 0.12 0.08 0.14 0.10 0.09 0.26 0.19 0.11 0.27 0.18 -0.01 0.00 -0.05 -0.02 -0.04 -0.05 0.03 -0.01 -0.08 0.03 -0.09 -0.09 0.01 -0.12 -0.08 -0.03 -0.11 -0.06 -0.02 0.02 -0.01 0.02 -0.16 -0.08 0.07 -0.09 -0.11 -0.03 0.05 -0.00 -0.05 0.01 0.01 -0.05 0.02 0.04 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