Gaussian 16 GINC-EXP-2-48 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 23-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 44 44 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 398.16689999999977 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Br0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3442,1.7125,-.7689;-1.1164,.7564,-1.1612;.3082,1.7884,.4378;-.5307,-1.0601,.4584;-.9211,-2.3496,1.0986;-1.6738,-3.3122,.4098;-.5393,-2.6141,2.4229;-2.0425,-4.5029,1.0327;-1.9561,-3.1395,-.6312;-.9146,-3.802,3.0467;.0411,-1.8732,2.9787;-1.6667,-4.7503,2.3532;-2.6209,-5.2458,.4788;-.6191,-3.986,4.0822;-1.9564,-5.6841,2.8405;1.2784,.6804,.7016;2.6749,1.0501,1.0298;3.2645,2.1668,.4187;3.4405,.3029,1.936;4.5818,2.5231,.6901;2.6939,2.7668,-.294;4.7584,.6498,2.2193;3.002,-.5544,2.4511;5.3218,1.7593,1.5914;5.0243,3.3912,.1989;5.3355,.0606,2.9338;-1.7573,.8957,-2.5006;-2.19,-.2266,-3.2208;-1.9086,2.1697,-3.0668;-2.7603,-.0764,-4.4837;-2.063,-1.229,-2.8062;-2.4836,2.3182,-4.3252;-1.5764,3.0421,-2.5008;-2.9106,1.1951,-5.0367;-3.085,-.9587,-5.0396;-2.6037,3.3161,-4.7527;-3.3621,1.3122,-6.0247;.8222,-.595,.7387;1.5241,-1.3764,1.0433;-1.4067,-.4385,-.3817;-2.3758,-.9104,-.557;7.1136,2.2416,1.9763;.1704,2.7627,1.2222;-.5207,3.3428,.8943; g16 Output=H-670.log nprocshared=44 mem=120GB chk=h670.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-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 SMD(DCM)-wB97x-D/def2-SVP 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.2901 1.3738 1.4913 1.4559 1.4962 1.2584 1.4916 1.4578 1.3637 1.4026 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4815 1.355 1.4028 1.4021 1.3913 1.0925 1.3919 1.0921 1.3941 1.0912 1.3938 1.0913 1.8951 1.402 1.4024 1.3938 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 126.3148 117.4605 124.3865 118.152 114.9552 122.5614 122.3103 115.8629 119.364 124.6889 121.5316 119.7803 118.687 120.5933 119.8797 119.5131 120.6577 119.7745 119.556 120.224 119.6441 120.1302 120.147 119.6849 120.1679 119.6866 120.1649 120.148 117.7421 118.9161 123.1092 119.8925 121.6614 118.444 121.1186 120.1191 118.7574 121.0451 120.2632 118.6785 119.2323 119.9946 120.773 119.3037 119.9647 120.729 120.8536 119.5883 119.557 121.2847 119.5922 119.111 120.3652 120.2505 119.3707 120.4418 118.9361 120.6198 120.1085 119.718 120.173 120.0924 119.7953 120.1118 119.88 120.0555 120.0645 127.4089 114.9087 117.6494 125.165 116.4663 118.1578 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 178.2589 -1.3621 60.7523 -123.9301 156.3771 -22.347 -23.9776 157.2982 -34.0073 151.3881 146.3741 -28.2305 124.943 -60.4229 -50.3876 124.2465 7.2474 -177.7764 -139.5015 40.8806 37.3173 -142.3005 -155.1433 22.6978 28.2287 -153.9302 -174.3809 0.1405 2.1374 176.6589 -179.167 2.1988 0.4549 -178.1793 178.831 0.0857 -0.7977 -179.543 0.0727 -179.4439 178.7119 -0.8047 0.6135 -179.2421 179.3616 -0.494 -0.268 179.9953 179.2463 -0.4904 -0.0731 179.6637 179.7817 -0.4815 -35.3679 145.1733 150.2402 -29.2185 4.5195 -173.27 178.8488 1.0593 -178.8454 0.3445 0.6307 179.8205 178.9928 -2.3473 -0.4736 178.1864 -0.3904 179.5597 -179.591 0.3591 0.0807 179.4984 -178.6 0.8176 -0.0187 -179.643 -179.9684 0.4073 0.1717 179.796 -179.2415 0.3829 -178.6051 0.0462 0.1251 178.7764 178.9164 -1.6329 0.1644 179.6151 -0.3423 179.4164 -179.0055 0.7533 -0.2369 179.5067 -179.6783 0.0653 0.2697 -179.7096 -179.488 0.5327 0.0192 179.9985 -179.7237 0.2556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.00689 0.01050 0.01245 0.01477 0.01602 0.01639 0.01694 0.01704 0.01816 0.01896 0.01960 0.01986 0.02056 0.02068 0.02100 0.02115 0.02119 0.02132 0.02138 0.02143 0.02147 0.02153 0.02157 0.02158 0.02161 0.02165 0.02166 0.02168 0.02170 0.02178 0.02180 0.02192 0.02205 0.02325 0.02559 0.02825 0.02864 0.03487 0.03645 0.04552 0.13285 0.15541 0.15807 0.15860 0.15948 0.15976 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16021 0.16025 0.16049 0.16191 0.16438 0.16677 0.18516 0.20367 0.21861 0.21981 0.21998 0.22009 0.22024 0.22385 0.23014 0.23326 0.23511 0.23772 0.24301 0.24472 0.24879 0.24967 0.25002 0.25640 0.27044 0.27957 0.29676 0.32459 0.34056 0.34204 0.34476 0.34505 0.34523 0.34533 0.34540 0.34541 0.34545 0.34558 0.34575 0.34618 0.34628 0.34643 0.34669 0.34739 0.34782 0.34899 0.35457 0.37085 0.37980 0.41871 0.41942 0.42259 0.42411 0.42885 0.43339 0.44905 0.45450 0.45713 0.45859 0.45964 0.46297 0.46493 0.46610 0.46718 0.46803 0.46977 0.47517 0.49006 0.51825 0.53506 0.57989 0.64650 0.69622 -1.11628521e-07 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 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 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 2.49132 2.45420 2.78101 2.69850 2.74864 2.47153 2.80776 2.73148 2.60043 2.65230 2.65423 2.63064 2.06339 2.63042 2.06517 2.63624 2.06350 2.63636 2.06346 2.06402 2.80474 2.57991 2.65014 2.64657 2.62713 2.06471 2.63054 2.06367 2.63643 2.06176 2.63330 2.06184 3.57630 2.65697 2.65677 2.62789 2.06317 2.62530 2.06185 2.63754 2.06289 2.63920 2.06312 2.06419 2.06579 2.06217 1.84436 2.32680 2.03768 2.14401 2.09886 2.18687 2.07377 2.02034 2.02399 2.07247 2.18378 2.11782 2.08871 2.07657 2.10136 2.09765 2.08376 2.10199 2.09686 2.08398 2.09753 2.08826 2.09737 2.09650 2.08877 2.09791 2.09227 2.09569 2.09521 2.06938 2.09787 2.11393 2.09719 2.10859 2.07711 2.10709 2.10190 2.07403 2.10718 2.10037 2.07538 2.08192 2.09327 2.10799 2.08181 2.09260 2.10875 2.11119 2.08552 2.08647 2.10709 2.09213 2.08343 2.09669 2.10453 2.08160 2.09822 2.08315 2.10167 2.09537 2.09003 2.09777 2.09464 2.09167 2.09686 2.09799 2.09233 2.09287 2.27405 1.99552 2.01315 2.19919 2.02925 2.05343 1.91883 -2.86389 0.35559 0.43980 -2.77642 2.84173 -0.26452 -0.37561 2.80132 -0.54398 2.65412 2.67813 -0.40695 2.55039 -0.65842 -0.51861 2.55576 0.03284 3.10683 -2.46159 0.69499 0.60181 -2.52479 -2.81168 0.29551 0.41374 -2.76226 -3.08882 -0.00444 -0.03319 3.05119 -3.12268 0.04990 0.00402 -3.10658 3.11056 -0.00236 -0.01640 -3.12932 0.00814 -3.12656 3.11899 -0.01571 0.01664 -3.12367 3.12977 -0.01055 -0.00804 3.13806 3.12662 -0.01046 -0.00432 3.13276 3.13598 -0.01012 -0.80234 2.36577 2.40712 -0.70795 0.04399 -3.06292 3.11662 0.00971 -3.10419 0.01731 0.01136 3.13286 3.11119 -0.05510 -0.00418 3.11271 -0.00966 3.12909 -3.13148 0.00727 -0.00451 3.13126 -3.12176 0.01402 0.00074 -3.13800 -3.13798 0.00646 0.00630 -3.13815 -3.12942 0.00932 -3.10689 0.00524 -0.00047 3.11167 3.11218 -0.04735 0.00545 3.12910 -0.00468 3.13065 -3.11720 0.01813 -0.00527 3.13143 -3.12873 0.00797 0.00491 -3.13713 -3.13040 0.01074 0.00008 -3.14106 -3.13660 0.00545 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 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 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 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0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00008 0.00008 0.00003 -0.00005 0.00000 -0.00008 0.00002 0.00005 0.00005 -0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00009 0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 -0.00001 0.00004 -0.00005 0.00007 -0.00002 -0.00014 0.00020 0.00038 -0.00025 -0.00036 0.00017 -0.00004 -0.00001 -0.00021 -0.00010 -0.00008 0.00008 0.00010 0.00019 -0.00009 0.00030 0.00002 0.00002 -0.00008 -0.00013 0.00016 -0.00018 0.00010 -0.00001 -0.00008 0.00006 -0.00002 -0.00008 -0.00010 -0.00014 -0.00016 0.00013 0.00013 -0.00015 -0.00015 -0.00012 -0.00011 0.00016 0.00016 0.00005 0.00002 0.00005 0.00002 -0.00006 -0.00002 -0.00007 -0.00003 0.00005 -0.00004 0.00008 -0.00001 -0.00004 0.00005 -0.00008 0.00001 0.00008 0.00016 0.00036 0.00044 0.00017 0.00025 -0.00012 -0.00004 0.00011 0.00018 0.00003 0.00010 -0.00028 -0.00013 -0.00020 -0.00005 0.00015 0.00003 0.00008 -0.00003 0.00019 0.00015 0.00005 0.00001 -0.00016 -0.00026 -0.00005 -0.00015 -0.00001 0.00009 0.00003 0.00014 -0.00008 -0.00007 0.00012 0.00013 0.00007 0.00007 -0.00013 -0.00013 -0.00004 0.00001 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00002 -0.00005 0.00007 -0.00009 0.00002 0.00004 -0.00007 0.00007 -0.00004 2.49128 2.45413 2.78103 2.69847 2.74861 2.47159 2.80777 2.73147 2.60044 2.65230 2.65423 2.63063 2.06339 2.63041 2.06517 2.63625 2.06350 2.63636 2.06346 2.06402 2.80469 2.57994 2.65011 2.64659 2.62712 2.06468 2.63054 2.06367 2.63642 2.06175 2.63330 2.06185 3.57630 2.65696 2.65677 2.62789 2.06318 2.62530 2.06185 2.63755 2.06289 2.63919 2.06313 2.06420 2.06581 2.06218 1.84429 2.32688 2.03772 2.14396 2.09886 2.18679 2.07379 2.02039 2.02404 2.07241 2.18378 2.11781 2.08873 2.07655 2.10137 2.09767 2.08374 2.10200 2.09686 2.08397 2.09754 2.08825 2.09738 2.09650 2.08877 2.09792 2.09227 2.09570 2.09521 2.06938 2.09788 2.11391 2.09718 2.10860 2.07710 2.10709 2.10183 2.07409 2.10720 2.10027 2.07546 2.08192 2.09328 2.10798 2.08180 2.09263 2.10874 2.11120 2.08551 2.08647 2.10706 2.09216 2.08343 2.09669 2.10450 2.08162 2.09822 2.08312 2.10170 2.09537 2.09003 2.09776 2.09465 2.09168 2.09685 2.09798 2.09234 2.09287 2.27402 1.99552 2.01319 2.19914 2.02933 2.05341 1.91870 -2.86369 0.35596 0.43955 -2.77677 2.84190 -0.26456 -0.37562 2.80111 -0.54409 2.65404 2.67821 -0.40685 2.55059 -0.65850 -0.51831 2.55578 0.03286 3.10674 -2.46172 0.69514 0.60163 -2.52469 -2.81169 0.29542 0.41379 -2.76228 -3.08890 -0.00454 -0.03333 3.05103 -3.12256 0.05002 0.00387 -3.10673 3.11044 -0.00247 -0.01624 -3.12915 0.00818 -3.12654 3.11904 -0.01569 0.01658 -3.12370 3.12970 -0.01058 -0.00799 3.13802 3.12670 -0.01047 -0.00436 3.13281 3.13590 -0.01011 -0.80226 2.36594 2.40748 -0.70751 0.04415 -3.06267 3.11650 0.00967 -3.10408 0.01749 0.01139 3.13296 3.11091 -0.05523 -0.00438 3.11266 -0.00952 3.12912 -3.13140 0.00724 -0.00432 3.13141 -3.12171 0.01403 0.00058 -3.13826 -3.13803 0.00631 0.00629 -3.13805 -3.12939 0.00945 -3.10698 0.00517 -0.00035 3.11180 3.11226 -0.04728 0.00533 3.12897 -0.00472 3.13066 -3.11725 0.01813 -0.00522 3.13144 -3.12867 0.00799 0.00486 -3.13707 -3.13049 0.01076 0.00012 -3.14113 -3.13652 0.00541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001346 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.967365e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3184 1.2987 1.4716 1.428 1.4545 1.3079 1.4858 1.4454 1.3761 1.4035 1.4046 1.3921 1.0919 1.392 1.0928 1.395 1.092 1.3951 1.0919 1.0922 1.4842 1.3652 1.4024 1.4005 1.3902 1.0926 1.392 1.092 1.3951 1.091 1.3935 1.0911 1.8925 1.406 1.4059 1.3906 1.0918 1.3892 1.0911 1.3957 1.0916 1.3966 1.0918 1.0923 1.0932 1.0913 0.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.3156 116.7507 122.8426 120.2557 125.2982 118.8182 115.757 115.9659 118.7438 125.1215 121.3421 119.674 118.9784 120.3992 120.1866 119.3906 120.4352 120.1411 119.4035 120.1797 119.6484 120.1707 120.1205 119.6779 120.2016 119.8785 120.0744 120.0466 118.567 120.199 121.1192 120.1599 120.8135 119.0095 120.7274 120.4299 118.833 120.7328 120.3421 118.9103 119.2852 119.9357 120.7789 119.2792 119.8972 120.8228 120.9623 119.4914 119.5461 120.7275 119.87 119.3719 120.1313 120.5806 119.2669 120.2194 119.3557 120.4169 120.0561 119.7497 120.1932 120.0143 119.8439 120.1412 120.2057 119.8818 119.9124 130.2937 114.3351 115.3451 126.0043 116.2677 117.6531 109.9409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 398.16689999999977 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1.30561 1.31154 1.31799 1.32297 1.32565 1.32938 1.33942 1.34969 1.35326 1.36058 1.36688 1.36748 1.37287 1.37811 1.38043 1.38342 1.38904 1.39365 1.41962 1.43767 1.47020 1.48408 1.52650 1.53874 1.55244 1.57439 1.59475 1.59983 1.61935 1.62809 1.63992 1.65685 1.66785 1.70620 1.72169 1.72887 1.73481 1.74484 1.75140 1.75689 1.77280 1.77409 1.77871 1.78531 1.78920 1.79109 1.79809 1.80508 1.80963 1.81392 1.82082 1.82277 1.82412 1.82753 1.83162 1.83407 1.83586 1.84033 1.84659 1.85478 1.86235 1.87365 1.88021 1.88880 1.89459 1.89759 1.90612 1.91956 1.92315 1.92901 1.93590 1.95370 1.97120 1.98222 1.98497 1.99988 2.00470 2.01248 2.01578 2.03302 2.03489 2.04523 2.04644 2.05023 2.05370 2.05502 2.06273 2.07261 2.08334 2.08796 2.10974 2.13098 2.13640 2.14528 2.16707 2.17073 2.17864 2.18544 2.18925 2.20166 2.20610 2.21775 2.22096 2.22717 2.22751 2.23767 2.25448 2.26621 2.28038 2.29053 2.31954 2.32573 2.33877 2.34549 2.35371 2.35737 2.35936 2.36848 2.37309 2.37548 2.38311 2.39462 2.40260 2.40572 2.41217 2.41597 2.42410 2.43914 2.45713 2.47344 2.47753 2.48966 2.51880 2.55942 2.56719 2.56815 2.60521 2.61728 2.63133 2.65000 2.66301 2.68123 2.68577 2.68704 2.69344 2.69961 2.70576 2.71427 2.72046 2.73556 2.76051 2.79808 2.80016 2.80471 2.80632 2.81068 2.81864 2.82797 2.84403 2.87405 2.91992 2.92256 2.93408 2.93822 2.94293 2.94913 2.95073 2.95716 2.96119 3.01226 3.06449 3.07677 3.09966 3.12065 3.13302 3.14253 3.18513 3.20908 3.21962 3.25580 3.32192 3.34275 3.36522 3.42001 3.48516 3.51277 3.54869 3.59229 3.60968 3.63435 3.70929 3.71553 3.72547 3.83335 3.90826 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 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H Br O H -0.102588 0.130322 0.195837 0.082863 0.013446 -0.045445 -0.045093 -0.032471 0.052750 -0.033312 0.055009 -0.016042 0.055961 0.056416 0.059502 -0.014462 0.031699 -0.030080 -0.037843 -0.003667 0.061022 -0.002314 0.060307 -0.049672 0.056547 0.056040 0.012104 -0.030505 -0.017459 -0.033071 0.059585 -0.029018 0.047809 -0.000439 0.059005 0.059680 0.064962 0.024962 0.092943 -0.048868 0.093544 -0.034174 -0.128515 0.252724 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8818 0.4607 -2.2006 4.4859 -156.4019 -124.7982 -130.3988 4.2133 16.9511 -16.4830 -19.2023 12.4015 6.8008 4.2133 16.9511 -16.4830 -448.6896 -98.4824 -135.0405 -198.6245 -36.6605 -84.6515 -205.3533 -48.5057 -28.8984 -8.3215 -11176.0527 -4289.2646 -4534.7073 -1610.7305 -2336.8708 -1444.4984 331.0354 -1854.6833 358.4786 -2559.9493 -2408.3630 -1503.4119 102.5230 -829.2696 -657.4946 0 -3627.4061246 6.288E-9 9.673E-6 -14.2764215,9.2201823,5.0562393,3.1324704,12.6027099,-12.2547382 C01[X(C24H17Br1N1O1)] -3.7706498 -0.4153983 -1.3702407 0.000005309 -0.000027892 0.000030978 0.000024825 -0.000000326 0.000003126 -0.000032399 0.000023577 -0.000007403 -0.000008734 0.000010531 0.000004402 0.000016266 -0.000004919 -0.000008138 -0.000001888 0.000003361 0.000009493 -0.000002814 -0.000000068 0.000004273 0.000004428 0.000000673 0.000001244 -0.000000235 -0.000003012 -0.000000539 0.000007358 0.000002751 0.000003282 -0.000000805 0.000002196 0.000001188 0.000008021 -0.000003017 0.000004180 0.000004677 -0.000001324 0.000004607 0.000006269 0.000002373 0.000003003 0.000005608 0.000000609 0.000005441 0.000012081 -0.000005057 -0.000033699 -0.000020150 0.000013074 -0.000012285 0.000000227 -0.000003109 -0.000014161 0.000016531 0.000006161 0.000011759 -0.000005277 0.000006495 0.000007244 -0.000011898 0.000004349 0.000009752 0.000000273 0.000000220 -0.000006633 -0.000011160 0.000008850 -0.000010623 -0.000000937 0.000010313 -0.000008935 0.000004439 0.000004296 -0.000007631 0.000000134 0.000007215 0.000000541 0.000006751 0.000006471 -0.000012064 -0.000008423 -0.000005833 0.000002138 -0.000010292 -0.000003662 0.000003475 -0.000001830 -0.000004126 0.000000096 -0.000000867 -0.000005100 0.000006041 -0.000006011 -0.000006594 -0.000002118 -0.000006884 -0.000004671 -0.000001027 0.000000363 -0.000005024 -0.000001426 -0.000003743 -0.000005895 0.000002763 -0.000007451 -0.000004899 -0.000000368 -0.000008104 -0.000006286 0.000002106 0.000015924 -0.000003016 -0.000002706 -0.000001015 -0.000002884 0.000008759 0.000001401 -0.000002147 0.000007244 -0.000001808 -0.000007934 0.000003798 0.000001249 0.000001773 -0.000008998 -0.000003928 0.000029539 -0.000004421 0.000014517 -0.000028031 0.000002242 398.16689999999977 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Br0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5148,1.7071,-.7231;-1.2124,.6908,-1.1905;.3937,1.8154,.1987;-.5084,-1.0741,.432;-.8388,-2.3822,1.0543;-1.5398,-3.3711,.3467;-.461,-2.6352,2.3833;-1.8587,-4.5812,.9564;-1.8145,-3.2083,-.6975;-.7947,-3.8408,2.9938;.0752,-1.8743,2.9556;-1.4916,-4.8171,2.2814;-2.392,-5.3474,.3899;-.5094,-4.0178,4.0329;-1.7456,-5.7659,2.7591;1.2684,.7431,.6466;2.6507,1.0834,1.0666;3.4343,1.9419,.282;3.2035,.5318,2.2292;4.7453,2.2336,.6409;3.0291,2.3787,-.6339;4.5124,.8239,2.6023;2.6042,-.1178,2.8705;5.2763,1.6712,1.802;5.3472,2.8939,.0147;4.9262,.3943,3.5159;-1.8912,.8909,-2.4808;-2.3488,-.2075,-3.2297;-2.0489,2.1898,-2.995;-2.9516,-.0066,-4.4667;-2.2115,-1.2264,-2.8622;-2.6573,2.3844,-4.2287;-1.7043,3.0428,-2.4084;-3.1091,1.2874,-4.9656;-3.2954,-.8645,-5.0475;-2.7851,3.3964,-4.6179;-3.5867,1.4423,-5.9357;.7933,-.5326,.7505;1.4945,-1.2606,1.1669;-1.3992,-.5217,-.4596;-2.3134,-1.0782,-.6728;7.0584,2.0689,2.2992;.6161,2.9896,.7299;.0055,3.6486,.3483; Gaussian 16 GINC-EXP-2-48 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 398.16689999999977 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Br0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5148,1.7071,-.7231;-1.2124,.6908,-1.1905;.3937,1.8154,.1987;-.5084,-1.0741,.432;-.8388,-2.3822,1.0543;-1.5398,-3.3711,.3467;-.461,-2.6352,2.3833;-1.8587,-4.5812,.9564;-1.8145,-3.2083,-.6975;-.7947,-3.8408,2.9938;.0752,-1.8743,2.9556;-1.4916,-4.8171,2.2814;-2.392,-5.3474,.3899;-.5094,-4.0178,4.0329;-1.7456,-5.7659,2.7591;1.2684,.7431,.6466;2.6507,1.0834,1.0666;3.4343,1.9419,.282;3.2035,.5318,2.2292;4.7453,2.2336,.6409;3.0291,2.3787,-.6339;4.5124,.8239,2.6023;2.6042,-.1178,2.8705;5.2763,1.6712,1.802;5.3472,2.8939,.0147;4.9262,.3943,3.5159;-1.8912,.8909,-2.4808;-2.3488,-.2075,-3.2297;-2.0489,2.1898,-2.995;-2.9516,-.0066,-4.4667;-2.2115,-1.2264,-2.8622;-2.6573,2.3844,-4.2287;-1.7043,3.0428,-2.4084;-3.1091,1.2874,-4.9656;-3.2954,-.8645,-5.0475;-2.7851,3.3964,-4.6179;-3.5867,1.4423,-5.9357;.7933,-.5326,.7505;1.4945,-1.2606,1.1669;-1.3992,-.5217,-.4596;-2.3134,-1.0782,-.6728;7.0584,2.0689,2.2992;.6161,2.9896,.7299;.0055,3.6486,.3483; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3184 1.2987 1.4716 1.428 1.4545 1.3079 1.4858 1.4454 1.3761 1.4035 1.4046 1.3921 1.0919 1.392 1.0928 1.395 1.092 1.3951 1.0919 1.0922 1.4842 1.3652 1.4024 1.4005 1.3902 1.0926 1.392 1.092 1.3951 1.091 1.3935 1.0911 1.8925 1.406 1.4059 1.3906 1.0918 1.3892 1.0911 1.3957 1.0916 1.3966 1.0918 1.0923 1.0932 1.0913 0.976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.3156 116.7507 122.8426 120.2557 125.2982 118.8182 115.757 115.9659 118.7438 125.1215 121.3421 119.674 118.9784 120.3992 120.1866 119.3906 120.4352 120.1411 119.4035 120.1797 119.6484 120.1707 120.1205 119.6779 120.2016 119.8785 120.0744 120.0466 118.567 120.199 121.1192 120.1599 120.8135 119.0095 120.7274 120.4299 118.833 120.7328 120.3421 118.9103 119.2852 119.9357 120.7789 119.2792 119.8972 120.8228 120.9623 119.4914 119.5461 120.7275 119.87 119.3719 120.1313 120.5806 119.2669 120.2194 119.3557 120.4169 120.0561 119.7497 120.1932 120.0143 119.8439 120.1412 120.2057 119.8818 119.9124 130.2937 114.3351 115.3451 126.0043 116.2677 117.6531 109.9409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -164.089 20.3735 25.1985 -159.0769 162.8191 -15.156 -21.5211 160.5038 -31.1679 152.0698 153.4457 -23.3166 146.1269 -37.7246 -29.7142 146.4344 1.8817 178.008 -141.0389 39.8199 34.4812 -144.66 -161.0976 16.9312 23.7053 -158.2659 -176.9764 -0.2543 -1.9016 174.8205 -178.9167 2.8589 0.2304 -177.994 178.2219 -0.135 -0.9396 -179.2966 0.4662 -179.1388 178.7047 -0.9004 0.9534 -178.9733 179.3224 -0.6043 -0.4607 179.7977 179.1423 -0.5993 -0.2478 179.4939 179.6786 -0.5798 -45.9705 135.5489 137.9179 -40.5628 2.5202 -175.4924 178.5689 0.5563 -177.8571 0.9918 0.6508 179.4998 178.2582 -3.157 -0.2396 178.3452 -0.5537 179.2834 -179.4208 0.4163 -0.2587 179.4081 -178.8635 0.8033 0.0424 -179.7941 -179.7932 0.3702 0.3608 -179.8027 -179.3028 0.5337 -178.0119 0.3003 -0.0269 178.2853 178.315 -2.713 0.3124 179.2844 -0.2682 179.3733 -178.6026 1.0389 -0.3018 179.4174 -179.2628 0.4565 0.2812 -179.7445 -179.3587 0.6156 0.0047 -179.9696 -179.7137 0.312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00518 0.00643 0.00950 0.01076 0.01195 0.01436 0.01571 0.01638 0.01692 0.01786 0.01800 0.01884 0.01897 0.01908 0.01927 0.01942 0.02041 0.02273 0.02281 0.02333 0.02377 0.02402 0.02459 0.02479 0.02596 0.02677 0.02701 0.02778 0.02795 0.02894 0.02905 0.02920 0.02943 0.02996 0.03025 0.03040 0.03057 0.03131 0.03187 0.03676 0.04709 0.10811 0.10842 0.11053 0.11338 0.11373 0.11554 0.11715 0.11778 0.11957 0.12103 0.12150 0.12236 0.12502 0.12749 0.12768 0.12981 0.13433 0.16033 0.16200 0.16807 0.17739 0.18074 0.18583 0.18711 0.19112 0.19225 0.19236 0.19336 0.19483 0.19836 0.19974 0.20173 0.20347 0.21187 0.24335 0.24817 0.25324 0.26714 0.28269 0.30320 0.30678 0.30831 0.32625 0.33302 0.34026 0.36287 0.36409 0.36429 0.36516 0.36554 0.36567 0.36617 0.36697 0.36706 0.36720 0.36789 0.36796 0.36806 0.36899 0.37267 0.37284 0.37953 0.39565 0.40666 0.43426 0.43758 0.44013 0.44172 0.44590 0.44908 0.48216 0.48595 0.48827 0.48952 0.49050 0.49119 0.49220 0.51250 0.52236 0.52800 0.52923 0.53054 0.54024 0.59119 0.68049 Angle between quadratic step and forces= 62.35 degrees. 1 2 0.00055030 0.00000016 0.00000009 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 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 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 2.49132 2.45420 2.78101 2.69850 2.74864 2.47153 2.80776 2.73148 2.60043 2.65230 2.65423 2.63064 2.06339 2.63042 2.06517 2.63624 2.06350 2.63636 2.06346 2.06402 2.80474 2.57991 2.65014 2.64657 2.62713 2.06471 2.63054 2.06367 2.63643 2.06176 2.63330 2.06184 3.57630 2.65697 2.65677 2.62789 2.06317 2.62530 2.06185 2.63754 2.06289 2.63920 2.06312 2.06419 2.06579 2.06217 1.84436 2.32680 2.03768 2.14401 2.09886 2.18687 2.07377 2.02034 2.02399 2.07247 2.18378 2.11782 2.08871 2.07657 2.10136 2.09765 2.08376 2.10199 2.09686 2.08398 2.09753 2.08826 2.09737 2.09650 2.08877 2.09791 2.09227 2.09569 2.09521 2.06938 2.09787 2.11393 2.09719 2.10859 2.07711 2.10709 2.10190 2.07403 2.10718 2.10037 2.07538 2.08192 2.09327 2.10799 2.08181 2.09260 2.10875 2.11119 2.08552 2.08647 2.10709 2.09213 2.08343 2.09669 2.10453 2.08160 2.09822 2.08315 2.10167 2.09537 2.09003 2.09777 2.09464 2.09167 2.09686 2.09799 2.09233 2.09287 2.27405 1.99552 2.01315 2.19919 2.02925 2.05343 1.91883 -2.86389 0.35559 0.43980 -2.77642 2.84173 -0.26452 -0.37561 2.80132 -0.54398 2.65412 2.67813 -0.40695 2.55039 -0.65842 -0.51861 2.55576 0.03284 3.10683 -2.46159 0.69499 0.60181 -2.52479 -2.81168 0.29551 0.41374 -2.76226 -3.08882 -0.00444 -0.03319 3.05119 -3.12268 0.04990 0.00402 -3.10658 3.11056 -0.00236 -0.01640 -3.12932 0.00814 -3.12656 3.11899 -0.01571 0.01664 -3.12367 3.12977 -0.01055 -0.00804 3.13806 3.12662 -0.01046 -0.00432 3.13276 3.13598 -0.01012 -0.80234 2.36577 2.40712 -0.70795 0.04399 -3.06292 3.11662 0.00971 -3.10419 0.01731 0.01136 3.13286 3.11119 -0.05510 -0.00418 3.11271 -0.00966 3.12909 -3.13148 0.00727 -0.00451 3.13126 -3.12176 0.01402 0.00074 -3.13800 -3.13798 0.00646 0.00630 -3.13815 -3.12942 0.00932 -3.10689 0.00524 -0.00047 3.11167 3.11218 -0.04735 0.00545 3.12910 -0.00468 3.13065 -3.11720 0.01813 -0.00527 3.13143 -3.12873 0.00797 0.00491 -3.13713 -3.13040 0.01074 0.00008 -3.14106 -3.13660 0.00545 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 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 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 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 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00010 0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00007 -0.00011 0.00006 -0.00008 0.00002 -0.00003 -0.00006 0.00010 0.00002 -0.00015 0.00013 0.00001 0.00004 -0.00005 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00001 -0.00000 -0.00003 0.00004 -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 -0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00011 0.00024 0.00039 -0.00053 -0.00057 -0.00027 -0.00047 -0.00042 -0.00062 0.00002 -0.00002 0.00018 0.00014 0.00044 0.00015 0.00048 0.00018 -0.00010 -0.00013 0.00003 0.00021 -0.00005 0.00012 -0.00023 -0.00028 -0.00013 -0.00018 -0.00002 0.00002 -0.00012 -0.00007 0.00005 0.00008 -0.00012 -0.00009 -0.00004 -0.00003 0.00013 0.00014 0.00004 0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00003 -0.00006 0.00000 -0.00039 -0.00022 -0.00010 0.00007 0.00022 0.00027 -0.00008 -0.00002 0.00039 0.00050 0.00022 0.00033 -0.00041 -0.00036 -0.00024 -0.00019 0.00000 -0.00015 -0.00010 -0.00025 0.00004 0.00004 -0.00001 -0.00000 -0.00022 -0.00029 -0.00006 -0.00014 0.00020 0.00027 0.00019 0.00026 -0.00009 -0.00010 0.00011 0.00010 0.00012 0.00008 -0.00008 -0.00012 -0.00006 -0.00001 -0.00005 -0.00000 -0.00000 -0.00003 0.00004 0.00001 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Displacement| 0.000032 0.000006 0.003051 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.614086e-08 def2SVP (5D, 7F) 44 44 44 1.00e+00 60 F 0.000000 1.318352 0.000000 1.298707 2.402879 0.000000 3.011594 2.498605 3.036012 0.000000 4.470701 3.823910 4.457699 1.485801 0.000000 5.289905 4.355313 5.537074 2.519309 1.403535 0.000000 5.339332 4.939502 5.030991 2.499335 1.404556 2.419265 0.000000 6.646037 5.728933 6.823728 3.794433 2.425930 1.392073 2.788580 0.000000 5.084458 3.976026 5.560273 2.745267 2.168710 1.091896 3.413413 2.149888 0.000000 6.683826 6.182108 6.420090 3.781461 2.427152 2.789865 1.391956 2.414852 3.881499 0.000000 5.167954 5.042624 4.616910 2.711027 2.169926 3.414019 1.092842 3.881321 4.323935 2.150703 0.000000 7.248893 6.516797 7.202872 4.289126 2.803619 2.415893 2.415128 1.395039 3.400925 1.395102 3.401422 0.000000 7.384414 6.352117 7.687786 4.670191 3.412634 2.152702 3.880445 1.091955 2.468144 3.406102 4.973221 2.160942 0.000000 7.442693 7.067409 7.038619 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3.782920 2.427292 1.390217 2.792103 0.000000 3.608062 4.598823 2.820595 5.056889 6.362181 7.409174 6.813480 8.652128 7.394558 8.152537 6.300598 8.984141 9.493637 8.672600 10.032164 2.722988 2.170850 1.092596 3.411495 2.142782 0.000000 6.091887 6.868513 4.870769 5.789779 6.427399 7.701614 6.062085 8.515580 8.196200 7.076611 5.205141 8.244520 9.521058 7.120876 9.089156 3.788771 2.427283 2.792139 1.392024 2.426640 3.884623 0.000000 5.096332 5.631347 3.970195 4.068079 4.503395 5.841748 3.996302 6.595675 6.465834 5.042651 3.080249 6.261442 7.646161 5.123962 7.129774 2.733379 2.167761 3.410575 1.092048 3.883929 4.323637 2.144786 0.000000 6.317740 7.212426 5.141123 6.548001 7.374531 8.602376 7.197201 9.524431 8.963058 8.286083 6.399353 9.387842 10.490792 8.415144 10.272908 4.273070 2.789264 2.403456 2.403510 1.395139 3.388782 1.393481 3.388541 0.000000 6.026237 7.023843 5.072888 7.085733 8.196668 9.316139 8.361634 10.425373 9.435807 9.589291 7.692729 10.553034 11.311716 9.910421 11.525257 4.654192 3.414027 2.153343 3.883121 1.091035 2.461624 3.417225 4.974964 2.166706 0.000000 7.021196 7.740847 5.793739 6.418888 6.855980 8.125972 6.283600 8.794419 8.727506 7.137076 5.384455 8.358902 9.813014 7.019943 9.112298 4.661983 3.413492 3.883168 2.154594 3.417797 4.975675 1.091080 2.463863 2.165711 4.322453 0.000000 2.377048 1.471647 3.640716 3.775949 4.931323 5.126620 6.175598 6.462116 4.470965 7.318670 6.408439 7.444403 6.885382 8.272384 8.472940 4.448095 5.766267 6.090849 6.947580 7.455947 5.462042 8.176093 7.061351 8.385925 7.914132 9.093080 0.000000 3.648698 2.501415 4.833974 4.188842 5.036126 4.842830 6.400243 6.073927 3.962620 7.372161 6.849316 7.235698 6.286676 8.405170 8.193020 5.386457 6.717157 7.099065 7.821428 8.442019 6.507618 9.063826 7.858340 9.326839 8.909186 9.939414 1.406006 0.000000 2.783547 2.490616 4.038056 4.977046 6.226180 6.507660 7.397873 7.841981 5.871426 8.591166 7.512623 8.789089 8.269588 9.502411 9.823228 5.134088 6.309267 6.392603 7.591367 7.706029 5.603248 8.731905 7.834601 8.771438 8.015955 9.709167 1.405904 2.427443 0.000000 4.784303 3.774229 6.022950 5.577289 6.370974 6.039986 7.748203 7.178531 5.074544 8.661011 8.230516 8.414833 7.240493 9.710655 9.318619 6.672054 7.949305 8.193081 9.110996 9.505198 7.493273 10.313689 9.204031 10.479014 9.867411 11.222429 2.423559 1.390617 2.793727 0.000000 4.007475 2.732808 5.040584 3.711479 4.308018 3.917571 5.706422 5.095141 2.961660 6.567736 6.284563 6.314083 5.252787 7.630888 7.240379 5.319736 6.664150 7.197103 7.637730 8.522888 6.739831 8.903621 7.568558 9.285280 9.076680 9.708388 2.175029 1.091781 3.422652 2.147156 0.000000 4.163943 3.766540 5.406827 6.188804 7.344256 7.436946 8.587109 8.720231 6.667698 9.715332 8.787388 9.777612 9.010186 10.670292 10.774427 6.470979 7.609696 7.592725 8.915451 8.861955 6.727384 10.025079 9.183865 9.990963 9.073987 11.020384 2.423357 2.794861 1.389247 2.420730 3.886366 0.000000 2.457474 2.693920 3.564378 5.142680 6.493894 6.982496 7.532990 8.334937 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7.154433 8.198253 8.050186 9.536865 9.258214 7.121320 10.583131 9.872724 10.448798 9.372701 11.603263 3.412299 3.886600 2.152092 3.410379 4.978109 1.091758 2.484970 2.161872 4.312819 0.000000 6.056244 5.359012 7.322079 7.507031 8.428393 8.174701 9.777551 9.314957 7.225444 10.744409 10.171781 10.539885 9.356311 11.775139 11.443194 8.208982 9.384355 9.391687 10.658378 10.644270 8.529666 11.784538 10.877060 11.767617 10.831841 12.763254 3.887795 3.402405 3.401655 2.158787 4.296443 2.159902 4.306634 1.092325 2.488961 2.489533 0.000000 2.983124 3.047465 2.444822 1.445436 2.485460 3.696408 2.942887 4.844253 4.007125 4.301034 2.679297 5.091324 5.784359 4.961629 6.153719 1.365227 2.482166 3.649279 3.021343 4.825140 3.923079 4.370454 2.818842 5.104798 5.746277 5.058406 4.435552 5.081418 5.433096 6.443615 4.749865 6.723680 5.385176 7.156436 7.102446 7.553909 8.233437 0.000000 4.051770 4.085658 3.407474 2.141622 2.591359 3.785981 2.682013 4.723809 4.268389 3.903272 2.364415 4.775713 5.693009 4.453229 5.773290 2.082448 2.615589 3.847337 2.694809 4.801465 4.340775 3.938712 2.332322 4.827069 5.781942 4.475862 5.421947 5.933832 6.463948 7.285460 5.474359 7.722429 6.444714 8.080386 7.856152 8.571260 9.141708 1.093170 0.000000 2.412297 1.427986 3.018182 1.376087 2.463266 2.964594 3.664587 4.323873 2.728938 4.827876 3.958225 5.096291 4.999525 5.761676 6.162958 3.152677 4.615950 5.475544 5.433620 6.823303 5.296414 6.792109 5.223016 7.381398 7.576568 7.526911 2.514479 2.945169 3.768649 4.328045 2.632212 4.922824 4.073878 5.147852 4.976150 5.879054 6.215267 2.504305 3.400712 0.000000 3.315901 2.146923 4.057080 2.116209 2.618733 2.625849 3.898080 3.890015 2.187924 4.835568 4.416429 4.835497 4.400258 5.834291 5.837399 4.229277 5.686785 6.562606 6.438113 7.906856 6.363412 7.806095 6.136740 8.443090 8.656420 8.492628 2.706337 2.701329 4.017774 3.993654 2.196731 4.975155 4.512842 4.965610 4.488689 5.983967 5.972592 3.460470 4.232896 1.091255 0.000000 8.162046 9.082073 6.992533 8.403733 9.150389 10.360286 8.870109 11.204573 10.749842 9.852894 8.046417 10.978208 12.163799 9.865376 11.794369 6.165485 4.681759 4.149655 4.150663 2.850886 4.993434 2.850301 4.994862 1.892496 2.971183 2.971711 10.214300 11.146649 10.535005 12.259133 11.109893 11.709315 9.994743 12.520618 13.030027 12.103873 13.473130 6.958300 6.582211 9.265713 10.323144 0.000000 2.243810 3.509358 1.307875 4.226955 5.574829 6.727015 5.960934 7.968241 6.808786 7.332828 5.376237 8.233698 8.869621 7.828136 9.292683 2.340832 2.808309 3.039861 3.870865 4.198864 2.838256 4.835053 4.265111 4.960366 4.785825 5.751084 4.582528 5.889903 4.649357 6.979248 6.218701 5.972340 3.903284 7.015179 7.970731 6.350764 8.030410 3.526737 4.362000 4.219634 5.205357 6.694372 0.000000 2.277693 3.549619 1.879839 4.751338 6.130441 7.187742 6.621573 8.460178 7.171032 7.983126 6.107792 8.811683 9.310121 8.521394 9.874759 3.182121 3.754027 3.830595 4.845506 4.955141 3.423307 5.776765 5.224974 5.814102 5.404977 6.696037 4.382534 5.763278 4.186483 6.729741 6.244008 5.444099 3.299997 6.596508 7.770445 5.702165 7.567101 4.273728 5.194931 4.474065 5.363039 7.486282 0.975995 0.000000 0.1955181 0.0736367 0.0560726 1 -3627.40612460 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 1.71D+02 5.19D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 1.48D+01 7.88D-01. 132 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 4.16D-01 7.83D-02. 132 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 1.39D-02 2.24D-02. 132 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 3.12D-04 2.00D-03. 132 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 2.36D-06 9.47D-05. 128 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 1.17D-08 9.17D-06. 56 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 5.79D-11 6.04D-07. 3 vectors produced by pass 8 Test12= 3.95D-14 1.00D-09 XBig12= 2.73D-13 3.59D-08. 2 vectors produced by pass 9 Test12= 3.95D-14 1.00D-09 XBig12= 1.41D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 981 with 135 vectors. Isotropic polarizability for W= 0.000000 426.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H Br O H -0.102588 0.130322 0.195837 0.082863 0.013446 -0.045445 -0.045093 -0.032471 0.052750 -0.033312 0.055009 -0.016042 0.055961 0.056416 0.059502 -0.014461 0.031700 -0.030080 -0.037843 -0.003667 0.061022 -0.002314 0.060307 -0.049673 0.056547 0.056040 0.012104 -0.030505 -0.017459 -0.033070 0.059585 -0.029018 0.047809 -0.000439 0.059005 0.059680 0.064962 0.024962 0.092943 -0.048869 0.093544 -0.034174 -0.128515 0.252724 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 43 N C C C C C C C C C C C C C C C C C C C C C C C C Br O -0.102588 0.130322 0.195837 0.082863 0.013446 0.007305 0.009916 0.023489 0.023104 0.043460 -0.014461 0.031700 0.030942 0.022464 0.052880 0.053726 -0.049673 0.012104 0.029080 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