Gaussian 16 GINC-GECKO GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 21-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (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 299.7132999999998 1 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0S0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0532,-1.3975,-.9548;-.4721,2.1681,1.4743;-.0573,-.075,-.6375;2.4307,-2.2659,.6091;.261,-1.3541,-1.2851;.135,-2.509,-.2922;1.0185,-2.3789,.9524;-1.3932,.1236,-.2059;.9781,.8901,-.5542;-1.7119,1.1264,.7313;.8942,1.9689,.348;-2.4653,-.6413,-.7153;2.1163,.8396,-1.3884;-3.0396,1.3244,1.1501;1.92,2.9282,.4206;2.8939,-3.4755,-.0735;3.235,-2.0201,1.8074;-3.7837,-.437,-.2993;3.1306,1.7983,-1.3158;-4.0708,.5448,.6366;3.0338,2.8421,-.408;2.5362,-1.4807,-.0173;-.5043,-1.4992,-2.0475;1.3105,-1.2884,-1.572;-.8924,-2.474,.07;.4969,-3.3911,-.8204;.9308,-3.3127,1.5077;.7619,-1.4339,1.4312;-2.2683,-1.4167,-1.4556;2.2154,.0322,-2.1139;-3.2733,2.0949,1.8849;1.8506,3.7521,1.1309;3.1802,-4.2231,.6663;2.092,-3.8702,-.6975;3.7543,-3.2337,-.6975;3.5308,-2.9722,2.2481;4.1255,-1.4526,1.5372;2.6476,-1.4526,2.5292;4.0003,1.7317,-1.9695;-5.0979,.7023,.9657;3.8261,3.5882,-.3463; 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 NEW-compound 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 18 10 11 5 8 9 7 16 17 22 6 23 24 7 25 26 27 28 10 12 11 13 14 15 18 29 19 30 20 31 21 32 33 34 35 36 37 38 20 21 39 40 41 1.7216 1.7817 1.7819 1.4686 1.4179 1.4179 1.4577 1.4641 1.464 1.01 1.5282 1.09 1.09 1.5318 1.09 1.09 1.09 1.09 1.4091 1.4121 1.4088 1.4121 1.4062 1.4063 1.3975 1.09 1.3976 1.09 1.391 1.09 1.3909 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.3865 1.3867 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 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 10 5 5 8 7 7 7 16 16 17 3 3 3 6 6 23 5 5 5 7 7 25 4 4 4 6 6 27 3 3 10 3 3 11 2 2 8 2 2 9 8 8 18 9 9 19 10 10 20 11 11 21 4 4 4 33 33 34 4 4 4 36 36 37 1 1 12 13 13 21 14 14 18 15 15 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 16 17 22 17 22 22 6 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 20 20 21 39 39 18 40 40 19 41 41 101.8072 117.415 117.4172 125.0857 110.6247 110.6395 107.9111 110.2742 108.6693 108.6457 110.7216 105.7976 105.7978 107.2136 107.2131 119.9998 114.5911 105.6274 105.6277 105.7191 105.7192 119.9999 111.9618 105.3275 105.3272 107.1427 107.143 120.0004 121.0137 121.9825 116.9823 121.0203 121.9758 116.9817 122.4172 116.7757 120.7867 122.4154 116.7702 120.7939 121.9848 119.5442 118.471 121.9907 119.5385 118.4709 120.7372 120.1793 119.0835 120.7388 120.1872 119.074 109.4713 109.4713 109.4712 109.471 109.4711 109.4714 109.4712 109.471 109.4709 109.4714 109.4714 109.4715 120.0506 119.9604 119.988 119.9795 120.3965 119.624 119.5096 120.4053 120.0851 119.5043 120.3948 120.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 16 16 16 17 17 17 22 22 22 7 7 7 17 17 17 22 22 22 7 7 7 16 16 16 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 2 2 8 8 2 2 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 12 12 13 13 39 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 14 9 15 6 23 24 6 23 24 10 12 10 12 11 13 11 13 6 27 28 6 27 28 6 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 25 26 7 25 26 7 25 26 4 27 28 4 27 28 4 27 28 2 14 2 14 18 29 18 29 2 15 2 15 19 30 19 30 20 31 20 31 21 32 21 32 1 20 1 20 21 39 21 39 18 40 18 40 19 41 19 41 14 40 14 40 15 41 15 41 18.6116 -163.021 -18.6311 163.0053 -66.3913 49.4483 177.7695 116.734 -127.4263 0.8949 162.333 -19.4047 -21.0577 157.2046 -162.3531 19.409 21.0377 -157.2003 -62.6905 53.4174 -178.7985 174.8027 -69.0894 58.6947 56.0662 172.1741 -60.0418 -85.0613 34.9385 154.9388 37.6585 157.6583 -82.3414 156.6431 -83.3571 36.6432 88.861 -151.1389 -31.1389 -33.8501 86.15 -153.85 -152.8491 -32.849 87.151 -57.6976 58.2402 -173.6356 -172.6534 -56.7156 71.4085 57.2583 173.1961 -58.6798 -57.9836 -172.986 57.0185 -173.8684 71.1292 -58.8663 57.9017 -57.1007 172.9038 -2.0747 179.622 179.5793 1.276 -179.3803 0.6197 -1.0515 178.9485 2.1124 -179.5884 -179.5648 -1.2656 179.3432 -0.6566 1.0376 -178.9622 -179.1553 0.845 -0.7597 179.2407 179.1437 -0.8565 0.7519 -179.2483 179.931 0.2831 -0.0689 -179.7169 -0.2684 179.7315 179.7314 -0.2686 -0.0536 179.9466 179.946 -0.0538 0.0617 -179.9384 -179.9381 0.0618 -179.3586 0.6413 0.2897 -179.7105 -0.3009 179.6992 179.6991 -0.3008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00260 0.00321 0.00465 0.00617 0.00927 0.01275 0.01526 0.01706 0.01767 0.01809 0.01943 0.01970 0.02060 0.02081 0.02095 0.02100 0.02135 0.02183 0.02192 0.02195 0.02224 0.02236 0.02244 0.02298 0.02698 0.03630 0.03784 0.03967 0.04615 0.04934 0.05197 0.05248 0.05442 0.05610 0.06192 0.06273 0.06312 0.06334 0.08928 0.08984 0.09917 0.12345 0.12821 0.13756 0.15689 0.15828 0.15979 0.15997 0.15998 0.16001 0.16010 0.16020 0.16060 0.16121 0.16168 0.16365 0.16556 0.17216 0.18288 0.21640 0.21950 0.22132 0.22443 0.22641 0.23164 0.23477 0.24026 0.24973 0.25034 0.25383 0.25511 0.26691 0.27044 0.27297 0.29280 0.29958 0.32031 0.33100 0.34478 0.34697 0.34789 0.34804 0.34811 0.34812 0.34812 0.34812 0.34813 0.34819 0.34822 0.34829 0.34841 0.34865 0.34893 0.34954 0.34987 0.35050 0.35377 0.36289 0.36666 0.37555 0.38902 0.40878 0.41203 0.41319 0.41620 0.43256 0.43993 0.45444 0.45655 0.45954 0.46131 0.46350 0.46618 0.47149 0.47608 0.49596 -1.44948851e-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 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 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 3.33419 3.37013 3.37607 2.76962 2.67552 2.68902 2.87434 2.83962 2.84222 1.93479 2.91001 2.07446 2.06235 2.88444 2.06696 2.06721 2.06226 2.06167 2.66323 2.65092 2.65989 2.65056 2.63461 2.63680 2.63375 2.04511 2.63860 2.04826 2.63737 2.05056 2.63792 2.05139 2.05888 2.05501 2.05748 2.05896 2.05762 2.05796 2.62937 2.63518 2.05121 2.04708 2.05045 1.70922 2.08510 2.08302 2.04910 1.97246 1.93012 1.88285 1.93657 1.87696 1.85972 1.96902 1.96503 1.86672 1.90107 1.91627 1.84080 2.01500 1.92079 1.89095 1.83774 1.94913 1.84213 2.00582 1.84495 1.84706 1.93688 1.92508 1.89865 2.07849 2.13294 2.07174 2.07634 2.13967 2.06716 2.06868 2.10815 2.10558 2.06902 2.10391 2.10971 2.08542 2.11229 2.08547 2.10255 2.09916 2.08145 2.10718 2.08687 2.08897 2.09581 2.08421 2.10307 1.88765 1.91214 1.89390 1.92629 1.92658 1.91672 1.89136 1.89619 1.89609 1.92684 1.92794 1.92456 2.06911 2.08142 2.13258 2.10475 2.07975 2.09850 2.06294 2.10925 2.11098 2.08515 2.09342 2.10453 0.66651 -2.51700 -0.65584 2.52064 -1.09338 1.06708 3.08110 2.44007 -1.68265 0.33137 2.74159 -0.40513 -0.78437 2.35210 -2.73032 0.41917 0.79517 -2.33853 -1.16203 0.98007 2.99250 2.93817 -1.20292 0.80951 0.91068 3.05278 -1.21797 -1.07463 1.02578 3.11834 1.10486 -3.07792 -0.98535 3.13243 -1.05035 1.04222 1.08350 -3.10572 -1.01175 -1.11970 0.97428 3.06825 3.12530 -1.06391 1.03006 -0.95359 1.12324 3.12926 3.13424 -1.07212 0.93390 1.12662 -3.07974 -1.07372 -1.16745 3.02379 0.91840 2.99359 0.90164 -1.20375 1.00286 -1.08909 3.08870 -0.04699 3.13646 3.09955 -0.00018 3.11470 -0.03058 -0.03200 3.10591 0.02757 3.13415 -3.12159 -0.01501 -3.10322 0.04621 0.04623 -3.08753 -3.06502 0.05690 0.03376 -3.12750 3.07975 -0.04697 -0.02613 3.13033 -3.12304 0.03226 0.02217 -3.10571 -0.03681 3.12483 3.09702 -0.02452 -0.03382 3.11288 3.12746 -0.00903 0.03611 -3.11959 -3.12052 0.00697 -3.12694 0.00954 0.00085 3.13733 -0.00492 -3.13233 3.11640 -0.01100 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 3.33419 3.37013 3.37607 2.76962 2.67552 2.68902 2.87434 2.83962 2.84222 1.93479 2.91001 2.07446 2.06235 2.88444 2.06696 2.06721 2.06226 2.06167 2.66323 2.65092 2.65989 2.65056 2.63461 2.63680 2.63375 2.04511 2.63860 2.04826 2.63737 2.05056 2.63792 2.05139 2.05888 2.05501 2.05748 2.05896 2.05762 2.05796 2.62937 2.63518 2.05121 2.04708 2.05045 1.70922 2.08510 2.08302 2.04910 1.97246 1.93012 1.88285 1.93657 1.87696 1.85972 1.96902 1.96503 1.86672 1.90107 1.91627 1.84080 2.01500 1.92079 1.89095 1.83774 1.94913 1.84213 2.00582 1.84495 1.84706 1.93688 1.92508 1.89865 2.07849 2.13294 2.07174 2.07634 2.13967 2.06716 2.06869 2.10815 2.10558 2.06902 2.10391 2.10971 2.08542 2.11229 2.08547 2.10255 2.09916 2.08145 2.10718 2.08687 2.08897 2.09581 2.08421 2.10307 1.88765 1.91214 1.89390 1.92629 1.92658 1.91672 1.89136 1.89619 1.89609 1.92684 1.92794 1.92456 2.06911 2.08142 2.13258 2.10475 2.07975 2.09850 2.06294 2.10925 2.11098 2.08515 2.09342 2.10453 0.66651 -2.51700 -0.65584 2.52064 -1.09338 1.06708 3.08110 2.44007 -1.68266 0.33136 2.74159 -0.40513 -0.78436 2.35210 -2.73032 0.41917 0.79517 -2.33853 -1.16202 0.98008 2.99251 2.93818 -1.20291 0.80952 0.91069 3.05279 -1.21796 -1.07462 1.02579 3.11835 1.10487 -3.07791 -0.98534 3.13244 -1.05034 1.04223 1.08349 -3.10572 -1.01175 -1.11970 0.97428 3.06825 3.12530 -1.06391 1.03006 -0.95360 1.12323 3.12925 3.13423 -1.07213 0.93389 1.12661 -3.07975 -1.07373 -1.16746 3.02378 0.91839 2.99358 0.90164 -1.20375 1.00285 -1.08909 3.08870 -0.04699 3.13646 3.09955 -0.00019 3.11470 -0.03057 -0.03200 3.10591 0.02757 3.13415 -3.12159 -0.01501 -3.10322 0.04621 0.04623 -3.08753 -3.06502 0.05690 0.03376 -3.12750 3.07975 -0.04697 -0.02613 3.13033 -3.12304 0.03226 0.02217 -3.10571 -0.03681 3.12483 3.09702 -0.02452 -0.03382 3.11288 3.12746 -0.00903 0.03611 -3.11959 -3.12052 0.00697 -3.12694 0.00954 0.00085 3.13733 -0.00493 -3.13233 3.11640 -0.01100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000053 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.409070e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 18 10 11 5 8 9 7 16 17 22 6 23 24 7 25 26 27 28 10 12 11 13 14 15 18 29 19 30 20 31 21 32 33 34 35 36 37 38 20 21 39 40 41 1.7644 1.7834 1.7865 1.4656 1.4158 1.423 1.521 1.5027 1.504 1.0238 1.5399 1.0978 1.0913 1.5264 1.0938 1.0939 1.0913 1.091 1.4093 1.4028 1.4076 1.4026 1.3942 1.3953 1.3937 1.0822 1.3963 1.0839 1.3956 1.0851 1.3959 1.0855 1.0895 1.0875 1.0888 1.0896 1.0888 1.089 1.3914 1.3945 1.0855 1.0833 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 8 7 7 7 16 16 17 3 3 3 6 6 23 5 5 5 7 7 25 4 4 4 6 6 27 3 3 10 3 3 11 2 2 8 2 2 9 8 8 18 9 9 19 10 10 20 11 11 21 4 4 4 33 33 34 4 4 4 36 36 37 1 1 12 13 13 21 14 14 18 15 15 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 16 17 22 17 22 22 6 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 20 20 21 39 39 18 40 40 19 41 41 97.9311 119.4673 119.348 117.4049 113.0137 110.5876 107.8791 110.9575 107.5418 106.5541 112.8166 112.5878 106.9552 108.9234 109.794 105.4699 115.451 110.053 108.3436 105.2947 111.6771 105.5462 114.9248 105.7079 105.8286 110.9749 110.2988 108.7844 119.0888 122.2085 118.7021 118.9653 122.5938 118.4394 118.5269 120.7882 120.6408 118.5462 120.5454 120.8777 119.4855 121.0254 119.4887 120.4674 120.2728 119.2583 120.7324 119.5687 119.6894 120.0812 119.4163 120.4969 108.1544 109.5578 108.5124 110.3682 110.385 109.8201 108.3671 108.6434 108.6377 110.3997 110.4629 110.2689 118.5515 119.2563 122.1876 120.5934 119.1611 120.2354 118.1977 120.8512 120.9505 119.4703 119.9442 120.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 16 16 16 17 17 17 22 22 22 7 7 7 17 17 17 22 22 22 7 7 7 16 16 16 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 2 2 8 8 2 2 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 12 12 13 13 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 14 9 15 6 23 24 6 23 24 10 12 10 12 11 13 11 13 6 27 28 6 27 28 6 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 25 26 7 25 26 7 25 26 4 27 28 4 27 28 4 27 28 2 14 2 14 18 29 18 29 2 15 2 15 19 30 19 30 20 31 20 31 21 32 21 32 1 20 1 20 21 39 21 39 18 40 18 40 19 41 19 41 14 40 14 40 15 41 15 38.1884 -144.2134 -37.5771 144.4221 -62.6459 61.1394 176.5341 139.806 -96.4088 18.9859 157.0817 -23.2122 -44.941 134.7651 -156.4356 24.0169 45.5599 -133.9876 -66.5792 56.154 171.4578 168.3445 -68.9223 46.3815 52.1782 174.9114 -69.7848 -61.572 58.7726 178.6678 63.3037 -176.3516 -56.4564 179.475 -60.1803 59.7149 62.0797 -177.9445 -57.9687 -64.1539 55.8219 175.7977 179.0667 -60.9575 59.0183 -54.6365 64.3569 179.2933 179.5785 -61.428 53.5084 64.5503 -176.4562 -61.5198 -66.89 173.2504 52.6202 171.52 51.6604 -68.9697 57.4595 -62.4001 176.9697 -2.6922 179.7059 177.5912 -0.0106 178.4591 -1.7519 -1.8337 177.9554 1.5795 179.5733 -178.8541 -0.8602 -177.8016 2.6476 2.6486 -176.9022 -175.613 3.2603 1.9343 -179.1925 176.4566 -2.6913 -1.4971 179.355 -178.9372 1.8482 1.2704 -177.9442 -2.1092 179.0396 177.4461 -1.4051 -1.9377 178.3548 179.1904 -0.5171 2.0687 -178.7391 -178.7927 0.3995 -179.1606 0.5466 0.0487 179.7559 -0.2822 -179.4691 178.5567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.7132999999998 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0S0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9219,-1.099,-1.0884;-.078,1.7758,1.7599;.1325,-.0606,-.5628;2.4693,-2.6436,.8425;.4812,-1.2857,-1.2878;.2524,-2.5593,-.453;.9505,-2.5883,.9041;-1.2054,.1467,-.1486;.963,1.0874,-.6934;-1.4624,1.023,.9248;.9511,2.057,.3268;-2.2888,-.4872,-.775;1.7903,1.2989,-1.8062;-2.7679,1.2555,1.3553;1.7561,3.1937,.244;2.9874,-3.931,.2661;3.0633,-2.3842,2.1997;-3.5804,-.2671,-.3001;2.6218,2.4189,-1.8676;-3.8436,.5955,.7595;2.6115,3.3674,-.8454;2.7871,-1.8834,.2348;-.0591,-1.3813,-2.2385;1.5354,-1.206,-1.5589;-.8125,-2.6767,-.2323;.5221,-3.4251,-1.0648;.6461,-3.4631,1.4813;.7082,-1.6899,1.4736;-2.1375,-1.1417,-1.6235;1.7854,.5969,-2.632;-2.9468,1.9438,2.1749;1.7203,3.9316,1.0394;2.6625,-4.7468,.9111;2.5947,-4.0638,-.7392;4.0746,-3.8827,.2344;2.7291,-3.1699,2.8766;4.1486,-2.3948,2.1124;2.7224,-1.4106,2.5486;3.2649,2.5534,-2.7316;-4.8561,.7547,1.11;3.2515,4.242,-.8975; Gaussian 16 GINC-GECKO GMALLOCI NEW-compound 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 0 299.7132999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0S0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9219,-1.099,-1.0884;-.078,1.7758,1.7599;.1325,-.0606,-.5628;2.4693,-2.6436,.8425;.4812,-1.2857,-1.2878;.2524,-2.5593,-.453;.9505,-2.5884,.9041;-1.2054,.1467,-.1486;.963,1.0874,-.6934;-1.4624,1.023,.9248;.9511,2.057,.3268;-2.2888,-.4872,-.775;1.7903,1.2989,-1.8062;-2.7679,1.2555,1.3553;1.7561,3.1937,.244;2.9874,-3.931,.2661;3.0633,-2.3842,2.1997;-3.5804,-.2671,-.3001;2.6218,2.4189,-1.8676;-3.8436,.5955,.7595;2.6115,3.3674,-.8454;2.7871,-1.8834,.2348;-.0591,-1.3813,-2.2385;1.5354,-1.206,-1.5589;-.8125,-2.6767,-.2323;.5221,-3.4251,-1.0648;.6461,-3.4631,1.4813;.7082,-1.6899,1.4736;-2.1375,-1.1417,-1.6235;1.7854,.5969,-2.632;-2.9468,1.9438,2.1749;1.7203,3.9316,1.0394;2.6625,-4.7468,.9111;2.5947,-4.0638,-.7392;4.0746,-3.8827,.2344;2.7291,-3.1699,2.8766;4.1486,-2.3948,2.1124;2.7224,-1.4106,2.5486;3.2649,2.5534,-2.7316;-4.8561,.7547,1.11;3.2515,4.242,-.8975; NEW-compound 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 18 10 11 5 8 9 7 16 17 22 6 23 24 7 25 26 27 28 10 12 11 13 14 15 18 29 19 30 20 31 21 32 33 34 35 36 37 38 20 21 39 40 41 1.7644 1.7834 1.7865 1.4656 1.4158 1.423 1.521 1.5027 1.504 1.0238 1.5399 1.0978 1.0913 1.5264 1.0938 1.0939 1.0913 1.091 1.4093 1.4028 1.4076 1.4026 1.3942 1.3953 1.3937 1.0822 1.3963 1.0839 1.3956 1.0851 1.3959 1.0855 1.0895 1.0875 1.0888 1.0896 1.0888 1.089 1.3914 1.3945 1.0855 1.0833 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 8 7 7 7 16 16 17 3 3 3 6 6 23 5 5 5 7 7 25 4 4 4 6 6 27 3 3 10 3 3 11 2 2 8 2 2 9 8 8 18 9 9 19 10 10 20 11 11 21 4 4 4 33 33 34 4 4 4 36 36 37 1 1 12 13 13 21 14 14 18 15 15 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 16 17 22 17 22 22 6 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 20 20 21 39 39 18 40 40 19 41 41 97.9311 119.4673 119.348 117.4049 113.0137 110.5876 107.8791 110.9575 107.5418 106.5541 112.8166 112.5878 106.9552 108.9234 109.794 105.4699 115.451 110.053 108.3436 105.2947 111.6771 105.5462 114.9248 105.7079 105.8286 110.9749 110.2988 108.7844 119.0888 122.2085 118.7021 118.9653 122.5938 118.4394 118.5269 120.7882 120.6408 118.5462 120.5454 120.8777 119.4855 121.0254 119.4887 120.4674 120.2728 119.2583 120.7324 119.5687 119.6894 120.0812 119.4163 120.4969 108.1544 109.5578 108.5124 110.3682 110.385 109.8201 108.3671 108.6434 108.6377 110.3997 110.4629 110.2689 118.5515 119.2563 122.1876 120.5934 119.1611 120.2354 118.1977 120.8512 120.9505 119.4703 119.9442 120.5805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 16 16 16 17 17 17 22 22 22 7 7 7 17 17 17 22 22 22 7 7 7 16 16 16 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 2 2 8 8 2 2 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 12 12 13 13 39 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 14 9 15 6 23 24 6 23 24 10 12 10 12 11 13 11 13 6 27 28 6 27 28 6 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 25 26 7 25 26 7 25 26 4 27 28 4 27 28 4 27 28 2 14 2 14 18 29 18 29 2 15 2 15 19 30 19 30 20 31 20 31 21 32 21 32 1 20 1 20 21 39 21 39 18 40 18 40 19 41 19 41 14 40 14 40 15 41 15 41 38.1884 -144.2134 -37.5771 144.4221 -62.6459 61.1394 176.5341 139.806 -96.4088 18.9859 157.0817 -23.2122 -44.941 134.7651 -156.4356 24.0169 45.5599 -133.9876 -66.5792 56.154 171.4578 168.3445 -68.9223 46.3815 52.1782 174.9114 -69.7848 -61.572 58.7726 178.6678 63.3037 -176.3516 -56.4564 179.475 -60.1803 59.7149 62.0797 -177.9445 -57.9687 -64.1539 55.8219 175.7977 179.0667 -60.9575 59.0183 -54.6365 64.3569 179.2933 179.5785 -61.428 53.5084 64.5503 -176.4562 -61.5198 -66.89 173.2504 52.6202 171.52 51.6604 -68.9697 57.4595 -62.4001 176.9697 -2.6922 179.7059 177.5912 -0.0106 178.4591 -1.7519 -1.8337 177.9554 1.5795 179.5733 -178.8541 -0.8602 -177.8016 2.6476 2.6486 -176.9022 -175.613 3.2603 1.9343 -179.1925 176.4566 -2.6913 -1.4971 179.355 -178.9372 1.8482 1.2704 -177.9442 -2.1092 179.0396 177.4461 -1.4051 -1.9377 178.3548 179.1904 -0.5171 2.0687 -178.7391 -178.7927 0.3995 -179.1606 0.5466 0.0487 179.7559 -0.2822 -179.4691 178.5567 -0.6302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00280 0.00315 0.00438 0.00566 0.00657 0.00979 0.01387 0.01457 0.01579 0.01672 0.01772 0.01790 0.01906 0.01998 0.02069 0.02153 0.02285 0.02336 0.02463 0.02649 0.02722 0.02741 0.02821 0.02859 0.02953 0.03419 0.03778 0.03880 0.03958 0.04190 0.04535 0.04620 0.04679 0.04815 0.04847 0.04948 0.04968 0.05753 0.07499 0.07650 0.08652 0.10931 0.11094 0.11117 0.11682 0.11872 0.12281 0.12300 0.12488 0.12685 0.12985 0.13466 0.13740 0.15249 0.15298 0.15407 0.15798 0.17112 0.17340 0.17962 0.18090 0.18137 0.18650 0.19121 0.19475 0.19736 0.20030 0.20144 0.21135 0.21686 0.22777 0.22962 0.23950 0.25209 0.25340 0.25622 0.26589 0.27043 0.28477 0.29294 0.30235 0.31849 0.32181 0.33322 0.33565 0.34306 0.34534 0.34609 0.34741 0.35180 0.35357 0.35365 0.35419 0.35462 0.35713 0.35912 0.36011 0.36170 0.36285 0.36381 0.36455 0.36534 0.36795 0.36956 0.37468 0.39769 0.41319 0.42933 0.43862 0.44532 0.46482 0.46673 0.46874 0.47334 0.50485 0.50714 Angle between quadratic step and forces= 73.55 degrees. 1 2 0.00000664 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 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 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 3.33419 3.37013 3.37607 2.76962 2.67552 2.68902 2.87434 2.83962 2.84222 1.93479 2.91001 2.07446 2.06235 2.88444 2.06696 2.06721 2.06226 2.06167 2.66323 2.65092 2.65989 2.65056 2.63461 2.63680 2.63375 2.04511 2.63860 2.04826 2.63737 2.05056 2.63792 2.05139 2.05888 2.05501 2.05748 2.05896 2.05762 2.05796 2.62937 2.63518 2.05121 2.04708 2.05045 1.70922 2.08510 2.08302 2.04910 1.97246 1.93012 1.88285 1.93657 1.87696 1.85972 1.96902 1.96503 1.86672 1.90107 1.91627 1.84080 2.01500 1.92079 1.89095 1.83774 1.94913 1.84213 2.00582 1.84495 1.84706 1.93688 1.92508 1.89865 2.07849 2.13294 2.07174 2.07634 2.13967 2.06716 2.06868 2.10815 2.10558 2.06902 2.10391 2.10971 2.08542 2.11229 2.08547 2.10255 2.09916 2.08145 2.10718 2.08687 2.08897 2.09581 2.08421 2.10307 1.88765 1.91214 1.89390 1.92629 1.92658 1.91672 1.89136 1.89619 1.89609 1.92684 1.92794 1.92456 2.06911 2.08142 2.13258 2.10475 2.07975 2.09850 2.06294 2.10925 2.11098 2.08515 2.09342 2.10453 0.66651 -2.51700 -0.65584 2.52064 -1.09338 1.06708 3.08110 2.44007 -1.68265 0.33137 2.74159 -0.40513 -0.78437 2.35210 -2.73032 0.41917 0.79517 -2.33853 -1.16203 0.98007 2.99250 2.93817 -1.20292 0.80951 0.91068 3.05278 -1.21797 -1.07463 1.02578 3.11834 1.10486 -3.07792 -0.98535 3.13243 -1.05035 1.04222 1.08350 -3.10572 -1.01175 -1.11970 0.97428 3.06825 3.12530 -1.06391 1.03006 -0.95359 1.12324 3.12926 3.13424 -1.07212 0.93390 1.12662 -3.07974 -1.07372 -1.16745 3.02379 0.91840 2.99359 0.90164 -1.20375 1.00286 -1.08909 3.08870 -0.04699 3.13646 3.09955 -0.00018 3.11470 -0.03058 -0.03200 3.10591 0.02757 3.13415 -3.12159 -0.01501 -3.10322 0.04621 0.04623 -3.08753 -3.06502 0.05690 0.03376 -3.12750 3.07975 -0.04697 -0.02613 3.13033 -3.12304 0.03226 0.02217 -3.10571 -0.03681 3.12483 3.09702 -0.02452 -0.03382 3.11288 3.12746 -0.00903 0.03611 -3.11959 -3.12052 0.00697 -3.12694 0.00954 0.00085 3.13733 -0.00492 -3.13233 3.11640 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0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 3.33419 3.37013 3.37607 2.76962 2.67552 2.68902 2.87434 2.83962 2.84222 1.93479 2.91001 2.07446 2.06235 2.88444 2.06696 2.06721 2.06226 2.06167 2.66323 2.65092 2.65989 2.65056 2.63461 2.63680 2.63375 2.04511 2.63860 2.04826 2.63737 2.05056 2.63792 2.05139 2.05888 2.05501 2.05748 2.05896 2.05762 2.05796 2.62937 2.63518 2.05121 2.04708 2.05045 1.70922 2.08510 2.08302 2.04910 1.97246 1.93012 1.88285 1.93657 1.87696 1.85972 1.96902 1.96503 1.86672 1.90107 1.91627 1.84080 2.01500 1.92079 1.89095 1.83774 1.94913 1.84213 2.00582 1.84495 1.84706 1.93688 1.92508 1.89865 2.07849 2.13294 2.07174 2.07634 2.13967 2.06716 2.06868 2.10815 2.10558 2.06902 2.10391 2.10971 2.08542 2.11229 2.08547 2.10255 2.09916 2.08145 2.10718 2.08687 2.08897 2.09581 2.08421 2.10307 1.88765 1.91214 1.89390 1.92629 1.92658 1.91672 1.89136 1.89619 1.89609 1.92684 1.92794 1.92456 2.06911 2.08142 2.13258 2.10475 2.07975 2.09850 2.06294 2.10925 2.11098 2.08515 2.09342 2.10453 0.66651 -2.51700 -0.65584 2.52064 -1.09337 1.06709 3.08110 2.44007 -1.68266 0.33136 2.74159 -0.40513 -0.78436 2.35210 -2.73031 0.41918 0.79517 -2.33853 -1.16202 0.98008 2.99251 2.93817 -1.20292 0.80951 0.91069 3.05279 -1.21797 -1.07463 1.02578 3.11835 1.10486 -3.07791 -0.98534 3.13244 -1.05034 1.04223 1.08349 -3.10572 -1.01175 -1.11970 0.97427 3.06825 3.12530 -1.06391 1.03006 -0.95359 1.12324 3.12925 3.13423 -1.07213 0.93389 1.12661 -3.07975 -1.07373 -1.16746 3.02379 0.91839 2.99358 0.90164 -1.20375 1.00285 -1.08909 3.08870 -0.04699 3.13646 3.09955 -0.00019 3.11470 -0.03057 -0.03200 3.10591 0.02757 3.13415 -3.12159 -0.01501 -3.10322 0.04621 0.04623 -3.08753 -3.06502 0.05690 0.03376 -3.12750 3.07975 -0.04697 -0.02613 3.13033 -3.12304 0.03226 0.02217 -3.10571 -0.03681 3.12483 3.09702 -0.02452 -0.03382 3.11288 3.12746 -0.00903 0.03611 -3.11959 -3.12052 0.00697 -3.12694 0.00954 0.00085 3.13733 -0.00492 -3.13233 3.11640 -0.01100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.128755e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 18 10 11 5 8 9 7 16 17 22 6 23 24 7 25 26 27 28 10 12 11 13 14 15 18 29 19 30 20 31 21 32 33 34 35 36 37 38 20 21 39 40 41 1.7644 1.7834 1.7865 1.4656 1.4158 1.423 1.521 1.5027 1.504 1.0238 1.5399 1.0978 1.0913 1.5264 1.0938 1.0939 1.0913 1.091 1.4093 1.4028 1.4076 1.4026 1.3942 1.3953 1.3937 1.0822 1.3963 1.0839 1.3956 1.0851 1.3959 1.0855 1.0895 1.0875 1.0888 1.0896 1.0888 1.089 1.3914 1.3945 1.0855 1.0833 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 8 7 7 7 16 16 17 3 3 3 6 6 23 5 5 5 7 7 25 4 4 4 6 6 27 3 3 10 3 3 11 2 2 8 2 2 9 8 8 18 9 9 19 10 10 20 11 11 21 4 4 4 33 33 34 4 4 4 36 36 37 1 1 12 13 13 21 14 14 18 15 15 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 16 17 22 17 22 22 6 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 20 20 21 39 39 18 40 40 19 41 41 97.9311 119.4673 119.348 117.4049 113.0137 110.5876 107.8791 110.9575 107.5418 106.5541 112.8166 112.5878 106.9552 108.9234 109.794 105.4699 115.451 110.053 108.3436 105.2947 111.6771 105.5462 114.9248 105.7079 105.8286 110.9749 110.2988 108.7844 119.0888 122.2085 118.7021 118.9653 122.5938 118.4394 118.5269 120.7882 120.6408 118.5462 120.5454 120.8777 119.4855 121.0254 119.4887 120.4674 120.2728 119.2583 120.7324 119.5687 119.6894 120.0812 119.4163 120.4969 108.1544 109.5578 108.5124 110.3682 110.385 109.8201 108.3671 108.6434 108.6377 110.3997 110.4629 110.2689 118.5515 119.2563 122.1876 120.5934 119.1611 120.2354 118.1977 120.8512 120.9505 119.4703 119.9442 120.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 16 16 16 17 17 17 22 22 22 7 7 7 17 17 17 22 22 22 7 7 7 16 16 16 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 2 2 8 8 2 2 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 12 12 13 13 39 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 14 9 15 6 23 24 6 23 24 10 12 10 12 11 13 11 13 6 27 28 6 27 28 6 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 25 26 7 25 26 7 25 26 4 27 28 4 27 28 4 27 28 2 14 2 14 18 29 18 29 2 15 2 15 19 30 19 30 20 31 20 31 21 32 21 32 1 20 1 20 21 39 21 39 18 40 18 40 19 41 19 41 14 40 14 40 15 41 15 38.1884 -144.2134 -37.5771 144.4221 -62.6459 61.1394 176.5341 139.806 -96.4088 18.9859 157.0817 -23.2122 -44.941 134.7651 -156.4356 24.0169 45.5599 -133.9876 -66.5792 56.154 171.4578 168.3445 -68.9223 46.3815 52.1782 174.9114 -69.7848 -61.572 58.7726 178.6678 63.3037 -176.3516 -56.4564 179.475 -60.1803 59.7149 62.0797 -177.9445 -57.9687 -64.1539 55.8219 175.7977 179.0667 -60.9575 59.0183 -54.6365 64.3569 179.2933 179.5785 -61.428 53.5084 64.5503 -176.4562 -61.5198 -66.89 173.2504 52.6202 171.52 51.6604 -68.9697 57.4595 -62.4001 176.9697 -2.6922 179.7059 177.5912 -0.0106 178.4591 -1.7519 -1.8337 177.9554 1.5795 179.5733 -178.8541 -0.8602 -177.8016 2.6476 2.6486 -176.9022 -175.613 3.2603 1.9343 -179.1925 176.4566 -2.6913 -1.4971 179.355 -178.9372 1.8482 1.2704 -177.9442 -2.1092 179.0396 177.4461 -1.4051 -1.9377 178.3548 179.1904 -0.5171 2.0687 -178.7391 -178.7927 0.3995 -179.1606 0.5466 0.0487 179.7559 -0.2822 -179.4691 178.5567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 41 41 41 1.00e+00 60 F 0.000000 6.311903 0.000000 5.186715 2.968427 0.000000 7.793851 5.182803 3.755962 0.000000 5.410089 4.355892 1.465618 3.214739 0.000000 5.413821 4.878407 2.503948 2.569090 1.539912 0.000000 6.377556 4.564646 3.034828 1.521034 2.592561 1.526382 0.000000 4.030809 2.750875 1.415825 4.719226 2.488805 3.088653 3.638148 0.000000 6.290418 2.752504 1.422970 4.306821 2.493425 3.723100 4.007934 2.425699 0.000000 4.530346 1.783396 2.435340 5.376701 3.742102 4.203748 4.343313 1.409320 2.916391 0.000000 6.815829 1.786542 2.438439 4.966602 3.741886 4.733590 4.681121 2.919933 1.407554 2.692859 0.000000 2.721411 4.053910 2.467719 5.468596 2.928049 3.294623 4.210336 1.402805 3.613906 2.419293 4.264246 0.000000 7.163768 4.053997 2.478399 4.797887 2.943181 4.368262 4.812595 3.612414 1.402617 4.256087 2.414320 4.570803 0.000000 4.019350 2.769403 3.718024 6.549349 4.899043 5.190818 5.367051 2.435709 4.259718 1.394175 3.940900 2.793743 5.547436 0.000000 8.049745 2.769925 3.725260 5.911136 4.902723 5.986993 5.875127 4.267217 2.438041 3.941318 1.395333 5.563119 2.791905 5.045577 0.000000 8.509557 6.647962 4.880285 1.502664 3.961452 3.143121 2.521639 5.863330 5.495757 6.691529 6.325092 6.386050 5.751399 7.823647 7.230355 0.000000 8.730865 5.231409 4.649782 1.504040 4.476253 3.869006 2.486879 5.490187 4.983386 5.806653 5.262552 6.410383 5.588640 6.925616 6.053731 2.477272 0.000000 1.764379 4.547925 3.727967 6.599408 4.302368 4.468523 5.231371 2.415563 4.757379 2.766006 5.131204 1.393719 5.793599 2.391434 6.383713 7.541949 7.407492 0.000000 8.360079 4.567413 3.747937 5.744322 4.317659 5.691901 5.962214 4.771331 2.429612 5.140664 2.781702 5.809714 1.396288 6.386642 2.410088 6.708758 6.309375 6.938275 0.000000 2.729212 4.071027 4.241275 7.095818 5.141441 5.310306 5.756790 2.825975 5.045458 2.424916 5.031116 2.438129 6.230453 1.395638 6.194596 8.209417 7.658885 1.391403 7.213041 0.000000 8.761279 4.068681 4.239842 6.245111 5.136601 6.390992 6.425747 5.042546 2.817553 5.022549 2.418291 6.234993 2.424068 6.183898 1.395928 7.392072 6.523653 7.200478 1.394479 7.206060 0.000000 7.861016 4.891265 3.317469 1.023845 2.827136 2.711997 2.077984 4.495357 3.607605 5.194374 4.348177 5.360384 3.909735 6.478134 5.180764 2.057588 2.046435 6.591215 4.791384 7.098321 5.363616 0.000000 5.004943 5.094598 2.142207 4.180831 1.097756 2.161674 3.514579 2.831326 3.086577 4.213834 4.407264 2.812913 3.284934 5.215925 5.512602 4.696351 5.518511 4.171164 4.665476 5.217084 5.623437 3.804059 0.000000 6.475326 4.744262 2.066875 2.950551 1.091346 2.168083 2.884289 3.366051 2.517199 4.485915 3.813734 3.969269 2.529879 5.750599 4.759851 3.586741 4.224923 5.351411 3.796747 6.128077 4.752099 2.289787 1.742186 0.000000 4.484393 4.932802 2.801092 3.453412 2.173195 1.093787 2.099287 2.851775 4.187335 3.930513 5.082412 2.695913 5.005677 4.669722 6.425419 4.032455 4.584966 3.670458 6.358749 4.569270 6.973534 3.715435 2.504146 3.071705 0.000000 5.920231 5.948774 3.423928 2.835480 2.151347 1.093921 2.181749 4.071968 4.549174 5.261386 5.672229 4.076294 4.947053 6.212012 6.858851 2.846917 4.265933 5.233406 6.261387 6.209050 7.109900 3.032476 2.427440 2.489005 1.741953 0.000000 6.572318 5.296014 4.002344 2.098395 3.526465 2.171016 1.091300 4.372043 5.053402 4.988050 5.647780 4.749784 5.898510 5.825516 6.861185 2.678995 2.742790 5.590282 7.050944 6.095104 7.478704 2.938147 4.320672 3.889440 2.383715 2.549386 0.000000 6.213835 3.565301 2.670798 2.099774 2.800080 2.162293 1.090988 3.109117 3.531969 3.517518 3.926057 3.935103 4.567370 4.557747 5.143943 3.416869 2.560438 4.854177 5.630992 5.143150 5.880191 2.427712 3.803202 3.180324 2.489226 3.080423 1.774247 0.000000 2.835757 4.919399 2.728877 5.436814 2.644062 3.015084 4.244603 2.168881 3.930321 3.411100 4.855424 1.082227 4.627908 3.875258 6.119104 6.133095 6.573372 2.144438 5.948822 3.406978 6.594709 5.315536 2.180617 3.673978 2.459116 3.549527 4.772488 4.241546 0.000000 7.088473 4.914324 2.728675 4.800093 2.655476 4.130299 4.831802 3.913377 2.162165 4.835282 3.403364 4.606716 1.083892 6.088041 3.875012 5.508673 5.819430 5.914048 2.145648 6.571699 3.398551 3.920969 2.733147 2.112884 4.819088 4.497514 5.890659 4.821390 4.407752 0.000000 4.879370 2.903537 4.582045 7.221770 5.845652 6.117069 6.111028 3.414815 4.924186 2.148079 4.315292 3.878770 6.221374 1.085108 5.235281 8.565737 7.406426 3.378606 6.897617 2.150684 6.484111 7.161674 6.234860 6.629653 5.630175 7.166188 6.528792 5.201484 4.960184 6.878510 0.000000 8.599595 2.898342 4.585368 6.620629 5.845588 6.820061 6.566595 4.929159 3.415430 4.313028 2.147852 6.236198 3.877286 5.234938 1.085550 8.001440 6.560450 6.893534 3.398759 6.493431 2.159882 5.966508 6.491373 5.760158 7.190340 7.744883 7.485296 5.728348 6.907377 4.960211 5.198323 0.000000 8.650266 7.125628 5.525656 2.113113 4.644541 3.529075 2.754940 6.326826 6.284934 7.092604 7.040033 6.745481 6.685322 8.106388 8.019848 1.089511 2.720815 7.778680 7.685663 8.419682 8.302230 2.944772 5.352896 4.461856 4.203278 3.198749 2.457347 3.671480 6.516096 6.471246 8.821875 8.730265 0.000000 8.087759 6.891300 4.703093 2.129469 3.533505 2.798585 2.753319 5.702419 5.403702 6.716003 6.426748 6.053236 5.526649 7.838345 7.371705 1.087467 3.417293 7.262230 6.580264 8.087428 7.431983 2.395844 4.060392 3.156167 3.713471 2.193058 3.014668 3.753766 5.631502 5.095077 8.677110 8.237375 1.787279 0.000000 9.509834 7.182623 5.548318 2.117158 4.687619 4.102889 3.447338 6.652884 5.936738 7.429747 6.711593 7.282928 6.019137 8.630045 7.446553 1.088773 2.670321 8.482808 6.799906 9.111958 7.474608 2.377984 5.427730 4.102226 5.055293 3.810192 3.672257 4.204359 7.039503 5.789914 9.328173 8.200806 1.788533 1.780709 0.000000 8.862771 5.795442 5.314103 2.117077 5.093695 4.194489 2.718978 5.969256 5.830027 6.241730 6.081432 6.760982 6.540613 7.219142 6.955095 2.731415 1.089557 7.637292 7.331696 7.865163 7.523507 2.938957 6.094140 4.995568 4.738289 4.524483 2.524256 2.871023 6.931695 6.739744 7.671982 7.404304 2.520800 3.727122 3.049590 0.000000 9.705629 5.948336 5.360432 2.120088 5.122623 4.667910 3.424289 6.343239 5.490591 6.676484 5.764674 7.308646 5.878758 7.857234 6.359781 2.667785 1.088847 8.371708 6.429868 8.639876 6.656868 2.374981 6.137045 4.660543 5.494493 4.930285 3.715782 3.569487 7.419042 6.086419 8.317042 6.860814 3.030474 3.651326 2.397154 1.788791 0.000000 8.471112 4.314787 4.267376 2.120146 4.444787 4.053390 2.689076 5.012698 4.454894 5.106020 4.483106 6.083629 5.212847 6.218914 5.238781 3.410596 1.089024 7.010536 5.846190 7.094837 5.861788 2.362457 5.536632 4.280426 4.672375 4.685695 3.108456 2.300063 6.410659 5.634399 6.597854 5.640962 3.716867 4.226765 3.646294 1.789622 1.786933 0.000000 9.114018 5.652739 4.620492 6.357440 4.957055 6.356699 6.709154 5.696347 3.406181 6.169174 3.867095 6.626996 2.145888 7.401489 3.397141 7.149208 6.981355 7.792746 1.085452 8.157972 2.155731 5.358514 5.174436 4.301137 7.087047 6.785543 7.797745 6.498223 6.638385 2.455054 7.939218 4.301817 8.180774 6.943145 7.132749 8.030931 6.980712 6.624840 0.000000 2.876321 4.929020 5.324452 8.079694 6.196799 6.286656 6.703360 3.909184 6.101302 3.409379 6.002764 3.418642 7.278455 2.161447 7.100737 9.175437 8.588271 2.158663 8.219218 1.083266 8.149566 8.132933 6.227878 7.198514 5.470574 7.150238 6.942785 6.088551 4.296480 7.624758 2.488646 7.303906 9.318517 9.063794 10.101016 8.721211 9.592170 8.011958 9.162169 0.000000 9.765642 4.922347 5.324730 7.145057 6.195351 7.446499 7.429291 6.098918 3.902579 5.991924 3.400739 7.285253 3.409251 7.087088 2.153614 8.259659 7.316807 8.207583 2.159043 8.147579 1.085052 6.246504 6.661884 5.750061 8.051524 8.140132 8.474373 6.875938 7.651992 4.294817 7.289738 2.488460 9.187841 8.333307 8.244365 8.333870 7.342460 6.641364 2.493106 9.051253 0.000000 0.2926786 0.1999246 0.1495718 1 -1627.62600373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 2.83D+02 7.48D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 2.62D+01 7.64D-01. 123 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 3.49D-01 7.00D-02. 123 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 1.20D-03 3.48D-03. 123 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 2.08D-06 1.68D-04. 82 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 3.10D-09 3.28D-06. 15 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 2.76D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 2.85D-14 1.00D-09 XBig12= 3.45D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 715 with 126 vectors. Isotropic polarizability for W= 0.000000 292.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14075.600S 2019-05-21T18:32:39.000 -10.26151 -10.25540 -10.25475 -10.25462 -10.24755 -10.24297 -10.23525 -10.23069 -10.21698 -10.21276 -10.21275 -10.20814 -10.20375 -10.20108 -10.19905 -10.19588 -9.47426 -7.96295 -7.23814 -7.22861 -7.22827 -5.92795 -5.92446 -5.91803 -1.03140 -0.98056 -0.89802 -0.86828 -0.85411 -0.81647 -0.80301 -0.77440 -0.76497 -0.75256 -0.75024 -0.72962 -0.70227 -0.68428 -0.65292 -0.63440 -0.61685 -0.60163 -0.57644 -0.56886 -0.54865 -0.53671 -0.52260 -0.50939 -0.49749 -0.49044 -0.48194 -0.47075 -0.46823 -0.45535 -0.44923 -0.44465 -0.43600 -0.43330 -0.43079 -0.42556 -0.42175 -0.42042 -0.40548 -0.39605 -0.39398 -0.38608 -0.38073 -0.37269 -0.36847 -0.35946 -0.35558 -0.33436 -0.32312 -0.31468 -0.29829 -0.26791 -0.25871 -0.23704 -0.20450 -0.02764 -0.02371 -0.01466 -0.00479 0.01648 0.02502 0.03169 0.06973 0.07632 0.08672 0.09078 0.10025 0.10837 0.11374 0.11622 0.12326 0.12727 0.13481 0.13557 0.13759 0.14121 0.14601 0.15595 0.16096 0.16500 0.16705 0.16941 0.18111 0.18322 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1.33173 1.33826 1.35719 1.37176 1.38186 1.39444 1.40489 1.41082 1.41311 1.42185 1.43153 1.46000 1.46645 1.50484 1.51930 1.52555 1.53100 1.56129 1.56890 1.57573 1.59136 1.63786 1.64596 1.68587 1.73215 1.74638 1.75185 1.75451 1.76782 1.77688 1.78596 1.79564 1.80514 1.81354 1.82264 1.82891 1.83393 1.85185 1.85826 1.86494 1.87809 1.89077 1.89294 1.90469 1.92059 1.93680 1.94656 1.95894 1.96578 1.97873 1.98866 1.98940 1.99755 2.00253 2.00744 2.01546 2.02093 2.02755 2.03211 2.03637 2.05046 2.05448 2.06085 2.06360 2.06796 2.07448 2.10360 2.13405 2.15028 2.15239 2.17085 2.18815 2.21768 2.24025 2.25366 2.26854 2.27226 2.28033 2.28591 2.29210 2.31599 2.32071 2.34120 2.34307 2.36010 2.37017 2.37089 2.38146 2.39485 2.40191 2.41261 2.43131 2.43426 2.44559 2.45904 2.47263 2.48419 2.48811 2.51104 2.51547 2.52031 2.54179 2.54358 2.55830 2.56508 2.57453 2.57620 2.59003 2.60581 2.61421 2.62473 2.63336 2.64415 2.64737 2.64969 2.65311 2.67439 2.69162 2.70512 2.71126 2.72098 2.73275 2.73901 2.75954 2.78382 2.80786 2.82950 2.83583 2.84432 2.86363 2.88689 2.88903 2.89833 2.91116 2.92051 2.93169 2.96232 2.99139 3.07060 3.08449 3.15106 3.17284 3.18882 3.20705 3.22374 3.23733 3.24264 3.28082 3.28440 3.29868 3.32236 3.34199 3.34774 3.37856 3.38450 3.42640 3.44114 3.45590 3.46529 3.49657 3.51639 3.54764 3.69193 3.81769 3.96690 4.07904 4.10890 4.12148 4.13525 4.15102 4.16592 4.17468 4.21896 4.27418 4.37274 4.38802 4.41069 4.42653 4.45094 4.46608 4.48391 4.59948 4.66228 4.76099 4.80210 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 Cl S 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 H H H H -0.037807 0.147653 -0.594088 -0.438812 -0.074553 -0.237096 -0.071092 0.290403 0.285876 -0.139516 -0.146437 -0.081910 -0.113911 -0.121848 -0.123143 -0.204636 -0.201850 -0.127961 -0.117117 -0.068049 -0.088710 0.368084 0.145050 0.134909 0.155809 0.148983 0.179678 0.178110 0.133241 0.120198 0.129560 0.118122 0.186789 0.181691 0.183839 0.186436 0.181166 0.183531 0.111968 0.128552 0.108887 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 Cl S N N C C C C C C C C C C C C C C C C C -0.037807 0.147653 -0.594088 -0.070728 0.205406 0.067695 0.286697 0.290403 0.285876 -0.139516 -0.146437 0.051331 0.006287 0.007712 -0.005021 0.347684 0.349283 -0.127961 -0.005148 0.060503 0.020177 1.00000 352.301 67.156 265.317 -30.142 51.817 260.064 380.656 67.936 304.047 -37.003 68.663 315.883 -5.7153 -0.0026 0.0009 0.0012 2.8880 9.1476 30.3916 32.8280 43.9980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7920 32.5027 43.9803 64.3577 76.2480 94.0509 118.5734 130.2747 169.6735 198.4372 211.4511 228.2829 251.2093 265.0513 278.9615 310.0314 326.6871 348.3135 362.8976 378.5484 408.2712 418.9556 430.7201 444.4047 452.9058 454.1368 491.6919 506.0107 542.4547 564.4704 592.1772 602.9497 635.7408 690.4590 706.7789 733.2982 739.8865 747.9616 769.1110 799.5046 818.2867 854.6515 871.3514 873.8474 878.6185 919.5019 938.2988 949.1101 953.9428 978.4284 989.4496 1011.9259 1056.2139 1061.3725 1064.3562 1069.7970 1078.2529 1101.8083 1116.6442 1126.0364 1153.5985 1162.4025 1169.1494 1187.1703 1189.5992 1244.1464 1255.3635 1271.2910 1281.8727 1298.6664 1315.5466 1327.5922 1342.4018 1347.0102 1351.3747 1391.9113 1409.9948 1419.1980 1437.5774 1444.4585 1451.2447 1458.9048 1477.4333 1481.6571 1484.1569 1492.4421 1494.3171 1501.1130 1510.5206 1514.1396 1523.3196 1524.5356 1537.2878 1606.6995 1618.4890 1625.3844 1643.9871 3035.1749 3085.3872 3098.8701 3104.4963 3107.7467 3117.0521 3128.7633 3167.8022 3193.5032 3200.5436 3200.6860 3202.5200 3204.5639 3206.2508 3212.9778 3213.0062 3220.8847 3231.8932 3238.3470 3467.2400 4.1980 4.8484 7.8639 2.5491 3.4736 5.4447 4.6184 4.7636 2.2843 5.4600 1.2841 3.5314 4.2032 1.3307 7.0859 4.9934 3.1320 3.6314 3.5874 5.2717 2.5795 2.4227 4.4604 4.1894 2.8303 3.3067 4.4886 3.4246 4.0445 3.9409 7.1891 4.6999 5.3240 5.5784 5.2373 5.2514 2.6134 2.7248 1.4221 5.2153 1.3459 1.9342 2.5968 1.3829 1.4399 3.3942 3.2222 1.3508 1.3056 2.4581 1.2669 2.2684 3.7133 1.2209 3.1541 2.3775 2.3330 2.1592 2.1686 2.8240 1.5933 1.4974 1.4733 1.2706 1.2520 1.7873 1.5793 1.7762 1.7303 1.3752 1.8540 4.6724 2.4405 3.4058 1.5746 1.2915 1.2856 1.7642 1.2870 1.1783 1.7271 1.2368 1.1507 2.1206 1.0999 1.0733 2.2836 1.0737 1.0500 1.1020 1.2548 1.8572 1.0950 6.5631 6.2626 6.1987 6.3563 1.0724 1.0623 1.0307 1.0395 1.0560 1.0918 1.0969 1.1094 1.0860 1.1092 1.0905 1.1094 1.1088 1.0901 1.1044 1.0975 1.0960 1.0945 1.0911 1.0768 0.0022 0.0030 0.0090 0.0062 0.0119 0.0284 0.0383 0.0476 0.0387 0.1267 0.0338 0.1084 0.1563 0.0551 0.3249 0.2828 0.1969 0.2596 0.2784 0.4451 0.2533 0.2505 0.4875 0.4875 0.3421 0.4018 0.6394 0.5166 0.7012 0.7398 1.4854 1.0067 1.2678 1.5669 1.5414 1.6638 0.8429 0.8981 0.4956 1.9641 0.5310 0.8324 1.1616 0.6222 0.6549 1.6908 1.6714 0.7169 0.7000 1.3864 0.7308 1.3686 2.4407 0.8103 2.1052 1.6031 1.5981 1.5444 1.5931 2.1097 1.2492 1.1920 1.1865 1.0551 1.0439 1.6300 1.4665 1.6914 1.6752 1.3665 1.8905 4.8520 2.5912 3.6409 1.6942 1.4742 1.5059 2.0935 1.5671 1.4485 2.1431 1.5509 1.4799 2.7429 1.4275 1.4086 3.0044 1.4255 1.4115 1.4885 1.7155 2.5432 1.5247 9.9823 9.6655 9.6486 10.1217 5.8206 5.9583 5.8318 5.9027 6.0091 6.2498 6.3267 6.5593 6.5255 6.6944 6.5818 6.7037 6.7088 6.6028 6.7173 6.6754 6.6988 6.7357 6.7419 7.6273 5.8217 5.6974 0.8277 0.6424 5.0801 1.5153 9.1427 0.0777 2.0921 0.6311 0.1052 3.2848 1.9424 0.3227 4.9104 0.0425 1.1596 2.6940 3.1972 6.2626 3.2080 2.7771 3.7031 3.4714 2.2270 4.9083 15.2827 6.0212 3.8616 13.6466 12.8750 3.3091 0.8160 5.9870 2.8927 2.9776 6.1047 24.9378 62.7456 30.6735 35.4686 27.0429 3.9836 6.9176 26.3179 125.3442 19.5627 2.6427 0.9569 20.2314 0.4693 12.2161 65.2980 7.8430 17.9248 2.6892 11.0216 1.3695 40.9509 44.6059 37.0575 6.4726 9.0171 21.2589 14.0684 113.7571 7.4937 70.9404 87.5765 7.2261 10.8917 86.0171 18.2771 6.4426 69.7930 14.0028 17.2363 61.6726 13.5790 27.8864 49.9599 9.7721 3.4939 40.0446 2.2215 24.3932 377.7274 41.0360 39.3720 33.8110 37.6797 35.5201 8.1823 39.9742 91.5296 6.5501 39.1630 63.3120 16.6158 4.8980 4.1257 8.5303 11.6128 34.1324 3.8339 0.5501 2.1089 11.0456 0.6014 3.4368 4.9782 13.6306 21.7951 17.1046 2.6690 1.1615 69.6625 -0.04 0.01 -0.03 -0.08 0.06 -0.01 -0.04 -0.01 0.04 0.13 -0.03 -0.06 -0.04 -0.03 0.08 0.01 0.00 0.14 0.14 0.03 0.07 -0.04 0.01 0.01 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