Gaussian 16 GINC-IRENE3537 ZOUBRITL TMP_F_DZ ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 242.97500639999993 0 1 AuxInfo=1/0/N:24,32,28,36,1,6,16,2,5,15,14,3,4,13,12,11,40,41,23/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3/rA:41nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNCHHHCHHHCHHHCHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s24;s24;s24;s12;s28;s28;s28;s13;s32;s32;s32;s12;s36;s36;s36;s11;s11;/rC:-.6353,.9758,.8578;.7133,.9646,.5307;1.3916,2.1146,.0963;.6673,3.3229,.0297;-.6733,3.3382,.4288;-1.3284,2.1781,.8201;-1.1328,.0623,1.1644;1.2577,.0285,.61;-1.2137,4.275,.4354;-2.3734,2.2193,1.1082;2.9344,1.9709,-.2065;.8046,5.1237,-1.6787;1.9262,5.377,.6276;1.9331,5.9873,-2.2698;2.9791,6.2841,-.0337;2.4756,7.0051,-1.2757;1.5598,6.4864,-3.1696;2.7493,5.3259,-2.5799;3.3398,7.0007,.7115;3.8315,5.6569,-.319;3.2923,7.5742,-1.7298;1.7031,7.7357,-1.0125;1.3186,4.5154,-.4202;.9058,6.2247,1.4197;1.403,6.7051,2.2676;.4527,7.0128,.8202;.1074,5.5939,1.8179;-.4747,5.9889,-1.567;-.3551,6.8592,-.9249;-.74,6.3537,-2.564;-1.3232,5.4088,-1.2034;2.6653,4.5137,1.6599;1.9879,3.8688,2.2229;3.4298,3.8908,1.1893;3.174,5.1714,2.3696;.4785,4.008,-2.6834;1.3091,3.3124,-2.8008;-.3993,3.4341,-2.3789;.2653,4.4564,-3.6575;3.7061,1.0862,.6616;3.6617,2.5749,-1.3191; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=TMP_F.log NProcShared=64 Mem=60GB Chk=TMP_F_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_F_DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3877 1.3883 1.0845 1.404 1.0858 1.4103 1.5788 1.3988 1.4314 1.3885 1.0815 1.0848 1.46 1.46 1.5391 1.4893 1.5485 1.5364 1.539 1.4864 1.5452 1.5353 1.5226 1.0947 1.0954 1.5219 1.095 1.096 1.0941 1.0954 1.094 1.0889 1.0926 1.0882 1.0943 1.0903 1.0917 1.0927 1.0931 1.0897 1.0921 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.0621 120.3717 120.5454 122.3985 118.4939 119.1067 117.9153 117.1884 124.8081 119.2198 119.6624 121.108 121.5591 119.3502 119.0907 119.7149 120.4358 119.8432 117.2323 126.533 116.1343 107.4966 108.6623 108.1775 116.8952 109.2245 106.1153 108.571 110.4105 106.9154 114.1684 110.171 106.3589 112.6831 108.7527 108.4366 110.6932 108.8451 107.2614 113.7992 108.585 107.8546 110.7504 108.4158 107.1926 109.5083 110.0432 110.5765 109.7665 110.6823 106.2187 116.6696 116.5776 119.9987 109.7575 112.9271 110.6518 107.3406 107.6443 108.3286 113.4961 108.7108 111.7014 107.3099 108.324 107.0114 112.3479 111.5749 108.8017 108.6302 108.0222 107.278 111.8529 111.7083 109.0383 107.8923 108.3258 107.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 -3.2889 177.0561 178.3604 -1.2945 1.4539 -177.6458 179.8016 0.7019 1.6693 178.4191 -178.6778 -1.928 1.7217 -179.4055 -174.7569 4.1159 -36.7239 139.4734 139.7779 -44.0247 -3.5434 176.3328 177.6005 -2.5232 116.3727 -92.3574 -64.7763 86.4936 1.94 -178.9549 -177.9366 1.1685 -53.9753 -177.0929 66.5796 73.4043 -49.7132 -166.0407 -171.8076 65.0748 -51.2526 -157.4204 52.3409 80.1613 -70.0774 -40.2693 169.492 -60.3072 59.0192 176.8745 61.5048 -179.1688 -61.3135 -176.4318 -57.1054 60.7499 66.0356 -172.9038 -53.75 -50.6843 70.3763 -170.4699 -177.5129 -56.4523 62.7016 49.4031 173.2396 -70.9154 -76.4607 47.3758 163.2207 168.2447 -67.9188 47.9261 159.6625 -50.0724 -76.6944 73.5706 42.892 -166.8429 -66.293 53.4285 175.0502 171.061 -69.2175 52.4042 49.3507 169.0722 -69.3061 176.9698 -60.7551 57.41 -65.2325 57.0426 175.2077 58.9898 -178.7351 -60.5699 57.6413 178.3827 -64.5827 179.6698 -59.5887 57.4459 -62.6792 58.0623 175.0969 -55.2155 -176.1248 66.9451 -177.8713 61.2194 -55.7106 64.7867 -56.1226 -173.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00243 0.00256 0.00310 0.00347 0.00520 0.00663 0.01239 0.01474 0.01723 0.01860 0.01961 0.02134 0.02149 0.02232 0.02237 0.02242 0.02366 0.02542 0.02727 0.03754 0.04234 0.04770 0.04862 0.05168 0.05204 0.05285 0.05368 0.05532 0.05557 0.05605 0.05648 0.05668 0.05977 0.06294 0.06424 0.06657 0.06791 0.07414 0.07492 0.07788 0.07886 0.08406 0.08429 0.08974 0.11819 0.14368 0.14922 0.15341 0.15708 0.15783 0.15897 0.15966 0.15980 0.15997 0.16000 0.16000 0.16001 0.16002 0.16007 0.16010 0.16040 0.16091 0.16303 0.17030 0.17315 0.21885 0.21939 0.22332 0.22586 0.24283 0.24586 0.25164 0.26116 0.26502 0.27433 0.27894 0.28324 0.28835 0.29012 0.29172 0.29864 0.30473 0.34000 0.34124 0.34170 0.34227 0.34248 0.34287 0.34326 0.34345 0.34367 0.34413 0.34450 0.34525 0.34598 0.34623 0.34797 0.34898 0.35004 0.35241 0.35416 0.35460 0.35509 0.35525 0.36189 0.36967 0.39003 0.41681 0.43614 0.44316 0.45897 0.46546 0.46793 0.47063 0.47919 0.50643 -8.54082782e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.62534 2.62751 2.05056 2.65239 2.05142 2.67065 2.93905 2.64426 2.69613 2.63103 2.04745 2.05215 2.52581 2.50915 2.90985 2.80521 2.92054 2.90491 2.90968 2.80517 2.92064 2.90491 2.87744 2.07078 2.07232 2.87746 2.07076 2.07234 2.06946 2.07277 2.06956 2.06196 2.06550 2.06194 2.06955 2.06549 2.06618 2.06433 2.06776 2.06439 2.06617 2.06774 2.07899 2.10108 2.10312 2.12305 2.08282 2.07732 2.07750 2.03720 2.16849 2.07179 2.08833 2.12307 2.11744 2.08074 2.08501 2.09761 2.09784 2.08774 2.07549 2.20564 2.00205 1.89322 1.91739 1.86987 2.00422 1.90528 1.86936 1.89278 1.91752 1.86998 2.00449 1.90546 1.86912 1.97596 1.89524 1.88355 1.93765 1.89346 1.87459 1.97581 1.89552 1.88323 1.93776 1.89339 1.87473 1.89856 1.92027 1.93396 1.92039 1.93411 1.85651 2.03180 2.03186 2.12352 1.91433 1.96892 1.93779 1.87639 1.87357 1.88939 1.96869 1.91449 1.93758 1.87636 1.88949 1.87382 1.95694 1.93149 1.90578 1.89754 1.88228 1.88794 1.93133 1.95702 1.90584 1.89753 1.88801 1.88225 0.00015 -3.14140 -3.14153 0.00010 -0.00008 3.14156 -3.14159 0.00005 -0.00008 3.14157 3.14148 -0.00006 -0.00006 3.14154 3.14147 -0.00011 0.00175 -3.13957 -3.13979 0.00208 0.00013 -3.14142 -3.14147 0.00016 1.79503 -1.79460 -1.34655 1.34700 -0.00006 3.14148 3.14150 -0.00015 -0.88255 -3.04293 1.21335 1.32111 -0.83927 -2.86617 -2.93721 1.18560 -0.84130 -2.79232 0.82259 1.33861 -1.32967 -0.76037 2.85454 -1.04424 1.04672 3.11477 1.09505 -3.09717 -1.02912 -3.06943 -0.97847 1.08958 1.09178 -3.06955 -0.98452 -0.95498 1.16687 -3.03128 -3.13492 -1.01307 1.07197 0.88404 3.04467 -1.21147 -1.31974 0.84089 2.86793 2.93873 -1.18383 0.84322 2.79167 -0.82325 -1.33923 1.32903 0.75975 -2.85518 -1.04503 1.04601 -3.11281 3.09915 -1.09300 1.03137 0.98023 3.07127 -1.08755 3.07098 -1.09028 0.98600 -1.16582 0.95611 3.03238 1.01440 3.13633 -1.07058 1.01414 3.11893 -1.11615 -3.13209 -1.02730 1.02081 -1.07610 1.02868 3.07679 -1.01503 -3.11974 1.11517 3.13086 1.02614 -1.02213 1.07467 -1.03004 -3.07832 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -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 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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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0.00003 0.00003 0.00003 0.00005 0.00004 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00005 0.00004 0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00006 -0.00005 -0.00004 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00006 0.00008 0.00004 0.00007 -0.00001 -0.00006 -0.00003 -0.00008 -0.00050 -0.00057 -0.00047 -0.00055 -0.00004 -0.00008 0.00001 -0.00003 0.00014 0.00014 0.00009 0.00009 0.00004 0.00001 0.00008 0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00010 -0.00009 -0.00010 -0.00009 -0.00013 -0.00012 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00002 -0.00005 -0.00006 0.00001 -0.00002 -0.00002 -0.00000 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 -0.00004 0.00001 -0.00001 0.00014 0.00012 0.00015 0.00013 0.00013 0.00011 0.00013 0.00017 0.00013 0.00012 0.00016 0.00012 0.00014 0.00017 0.00013 0.00005 0.00005 0.00005 0.00008 0.00008 0.00008 0.00003 0.00003 0.00003 0.00007 0.00008 0.00009 0.00008 0.00009 0.00010 0.00006 0.00008 0.00009 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 2.62535 2.62751 2.05056 2.65238 2.05142 2.67063 2.93899 2.64425 2.69612 2.63104 2.04745 2.05215 2.52580 2.50917 2.90985 2.80522 2.92051 2.90491 2.90968 2.80516 2.92065 2.90490 2.87744 2.07078 2.07233 2.87746 2.07076 2.07234 2.06945 2.07276 2.06955 2.06196 2.06550 2.06194 2.06955 2.06549 2.06618 2.06433 2.06776 2.06439 2.06617 2.06774 2.07899 2.10106 2.10314 2.12304 2.08281 2.07733 2.07751 2.03723 2.16844 2.07178 2.08829 2.12311 2.11744 2.08074 2.08501 2.09761 2.09785 2.08773 2.07553 2.20559 2.00206 1.89321 1.91738 1.86988 2.00424 1.90523 1.86940 1.89280 1.91754 1.86997 2.00444 1.90546 1.86913 1.97596 1.89523 1.88357 1.93768 1.89344 1.87457 1.97582 1.89552 1.88322 1.93779 1.89338 1.87472 1.89853 1.92029 1.93396 1.92041 1.93410 1.85651 2.03177 2.03185 2.12355 1.91436 1.96890 1.93777 1.87641 1.87357 1.88938 1.96869 1.91448 1.93760 1.87637 1.88949 1.87381 1.95695 1.93149 1.90578 1.89754 1.88227 1.88794 1.93128 1.95701 1.90586 1.89754 1.88806 1.88224 0.00010 -3.14145 -3.14156 0.00008 -0.00007 -3.14159 3.14159 0.00007 -0.00002 -3.14154 3.14152 0.00001 -0.00007 3.14148 3.14144 -0.00019 0.00125 -3.14014 -3.14026 0.00154 0.00009 -3.14150 -3.14146 0.00013 1.79516 -1.79447 -1.34647 1.34709 -0.00002 3.14150 3.14157 -0.00009 -0.88257 -3.04298 1.21333 1.32110 -0.83930 -2.86618 -2.93716 1.18562 -0.84126 -2.79242 0.82250 1.33851 -1.32976 -0.76050 2.85442 -1.04430 1.04666 3.11470 1.09499 -3.09723 -1.02919 -3.06952 -0.97856 1.08948 1.09176 -3.06960 -0.98458 -0.95497 1.16685 -3.03130 -3.13492 -1.01310 1.07193 0.88399 3.04465 -1.21150 -1.31976 0.84091 2.86793 2.93870 -1.18382 0.84321 2.79181 -0.82313 -1.33909 1.32916 0.75987 -2.85507 -1.04489 1.04618 -3.11268 3.09927 -1.09284 1.03148 0.98037 3.07144 -1.08742 3.07103 -1.09022 0.98605 -1.16574 0.95619 3.03247 1.01443 3.13636 -1.07055 1.01421 3.11901 -1.11605 -3.13201 -1.02721 1.02091 -1.07604 1.02876 3.07687 -1.01505 -3.11978 1.11512 3.13081 1.02609 -1.02220 1.07463 -1.03009 -3.07838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001306 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.755857e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3893 1.3904 1.0851 1.4036 1.0856 1.4132 1.5553 1.3993 1.4267 1.3923 1.0835 1.086 1.3366 1.3278 1.5398 1.4845 1.5455 1.5372 1.5397 1.4844 1.5455 1.5372 1.5227 1.0958 1.0966 1.5227 1.0958 1.0966 1.0951 1.0969 1.0952 1.0911 1.093 1.0911 1.0952 1.093 1.0934 1.0924 1.0942 1.0924 1.0934 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.1172 120.3827 120.5001 121.6418 119.3366 119.0216 119.0317 116.7228 124.2455 118.7047 119.6524 121.6429 121.3203 119.2176 119.462 120.1843 120.1971 119.6185 118.917 126.3741 114.7089 108.4735 109.8582 107.1357 114.8335 109.1646 107.1065 108.448 109.8661 107.142 114.8488 109.1746 107.0926 113.2143 108.5894 107.9196 111.0192 108.487 107.4059 113.2058 108.6055 107.9009 111.0255 108.4835 107.4144 108.7796 110.0236 110.8075 110.0302 110.8161 106.3701 116.4134 116.417 121.6688 109.683 112.8106 111.0274 107.5092 107.3478 108.2543 112.7977 109.6921 111.0151 107.5073 108.2598 107.3619 112.1247 110.6664 109.1932 108.7208 107.8468 108.1712 110.6573 112.1288 109.1968 108.7203 108.1749 107.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.0089 -179.9892 -179.9962 0.0057 -0.0048 -180.002 180.0003 0.0031 -0.0046 -180.0014 179.9934 -0.0034 -0.0036 179.997 179.9929 -0.0065 0.1 -179.884 -179.8966 0.1194 0.0077 -179.9903 -179.993 0.0091 102.8476 -102.8232 -77.1518 77.1774 -0.0035 179.9937 179.9944 -0.0083 -50.5665 -174.3469 69.5201 75.6938 -48.0866 -164.2196 -168.2896 67.9299 -48.2031 -159.9881 47.131 76.6968 -76.1842 -43.5662 163.5528 -59.8304 59.9726 178.4633 62.742 -177.455 -58.9643 -175.8654 -56.0624 62.4283 62.5543 -175.8725 -56.4088 -54.7164 66.8568 -173.6795 -179.6178 -58.0446 61.4191 50.6519 174.4466 -69.4121 -75.6154 48.1792 164.3206 168.377 -67.8284 48.3129 159.951 -47.169 -76.7325 76.1476 43.5302 -163.5897 -59.8757 59.9317 -178.3509 177.5682 -62.6244 59.093 56.1631 175.9706 -62.3121 175.9543 -62.4684 56.4934 -66.7964 54.781 173.7427 58.121 179.6984 -61.3399 58.1061 178.7014 -63.9506 -179.4553 -58.86 58.488 -61.6563 58.939 176.287 -58.1569 -178.7481 63.8945 179.3848 58.7936 -58.5637 61.574 -59.0172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 9 No pseudopotential on this center. 41 9 No pseudopotential on this center. 41 41 41 1.00e+00 60 F 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 0 242.97500639999993 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3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 41 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|41 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99654 0.67766 0.72724 0.74521 0.59431 0.49128 0.22581 0.22807 0.39742 0.00327 0.00497 0.00516 0.01011 0.01111 1.99659 0.68143 0.72686 0.74844 0.57189 0.51822 0.24129 0.26966 0.37550 0.00467 0.00553 0.00410 0.01051 0.01130 1.99685 0.66567 0.73751 0.74354 0.60242 0.57716 0.18704 0.14377 0.39939 0.00273 0.00269 0.00658 0.00872 0.00941 1.99693 0.67881 0.72214 0.71169 0.58581 0.44907 0.17448 0.11149 0.32420 0.00523 0.00817 0.00881 0.02085 0.01677 1.99662 0.67934 0.72528 0.74549 0.59649 0.49409 0.22652 0.22648 0.38736 0.00420 0.00498 0.00417 0.00981 0.01042 1.99655 0.68236 0.71825 0.75961 0.57486 0.50724 0.29919 0.17353 0.39336 0.00297 0.00399 0.00718 0.01177 0.00958 0.53214 0.32006 0.00312 0.00583 0.00309 0.53173 0.31672 0.00337 0.00630 0.00240 0.53049 0.33055 0.00314 0.00675 0.00265 0.53247 0.31652 0.00684 0.00189 0.00321 1.99654 0.52111 0.55804 0.46036 0.28520 0.15405 0.11417 -0.00070 0.13149 0.01438 0.01537 0.02834 0.04581 0.05049 1.99748 0.65297 0.69377 0.69471 0.62083 0.49856 0.21827 0.22061 0.17993 0.01541 0.01158 0.01342 0.00878 0.01396 1.99748 0.65298 0.68046 0.67160 0.65726 0.49854 0.21896 0.20643 0.19338 0.00781 0.01487 0.01771 0.00824 0.01454 1.99695 0.65209 0.70024 0.69998 0.69587 0.56998 0.28673 0.27301 0.28437 0.00707 0.00618 0.00886 0.00421 0.01113 1.99695 0.65208 0.69080 0.70289 0.70243 0.56999 0.29093 0.29009 0.26303 0.00588 0.00692 0.01079 0.00354 0.01031 1.99689 0.64747 0.70638 0.69987 0.69393 0.57891 0.32986 0.28264 0.26372 0.00742 0.00675 0.00954 0.00247 0.01206 0.53085 0.35304 0.00266 0.00305 0.00553 0.52878 0.34300 0.00497 0.00384 0.00241 0.53085 0.35303 0.00269 0.00422 0.00433 0.52877 0.34304 0.00490 0.00388 0.00244 0.53066 0.33973 0.00472 0.00359 0.00288 0.52960 0.35479 0.00492 0.00407 0.00243 1.99727 0.73774 0.97490 0.79007 0.76321 0.83876 0.59711 0.41141 0.37361 0.00733 0.00641 0.01026 0.00406 0.00682 1.99656 0.65127 0.70425 0.70278 0.70145 0.59451 0.31449 0.31645 0.32782 0.00180 0.00841 0.00916 0.00177 0.00932 0.52590 0.34972 0.00317 0.00359 0.00460 0.52739 0.35221 0.00339 0.00424 0.00417 0.52582 0.35022 0.00445 0.00386 0.00331 1.99656 0.65126 0.69532 0.70521 0.70797 0.59449 0.29310 0.32278 0.34281 0.00641 0.00356 0.00723 0.00562 0.00764 0.52737 0.35211 0.00228 0.00546 0.00406 0.52591 0.34977 0.00248 0.00269 0.00619 0.52584 0.35030 0.00472 0.00395 0.00295 1.99665 0.65201 0.70365 0.70551 0.70108 0.60078 0.33042 0.32357 0.31255 0.00231 0.00821 0.00950 0.00114 0.00979 0.52539 0.34058 0.00422 0.00385 0.00348 0.52595 0.34516 0.00436 0.00383 0.00322 0.52613 0.34487 0.00331 0.00383 0.00418 1.99665 0.65201 0.71333 0.69904 0.69783 0.60081 0.35200 0.30130 0.31323 0.00813 0.00222 0.00693 0.00288 0.01078 0.52595 0.34515 0.00574 0.00341 0.00226 0.52539 0.34054 0.00489 0.00397 0.00268 0.52615 0.34491 0.00252 0.00277 0.00602 1.99729 0.93055 1.14412 1.05996 1.12448 0.99280 0.69691 0.60022 0.72167 0.00129 0.00064 0.00302 0.00360 0.00340 1.99735 0.93009 1.11554 1.10883 1.10241 1.00406 0.66254 0.64257 0.70096 0.00181 0.00169 0.00262 0.00278 0.00361 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 C C C C C C H H H H B C C C C C H H H H H H N C H H H C H H H C H H H C H H H F F -0.118159 -0.165985 -0.083474 0.185539 -0.111234 -0.140431 0.135758 0.139481 0.126415 0.139068 0.625351 0.159699 0.159734 -0.196678 -0.196640 -0.237910 0.104876 0.117008 0.104878 0.116975 0.118415 0.104193 -0.518951 -0.340038 0.113019 0.108600 0.112351 -0.339964 0.108715 0.112960 0.112247 -0.357150 0.122490 0.117481 0.117679 -0.357144 0.117487 0.122531 0.117631 -0.279959 -0.276863 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.384659 -0.369494 -0.335709 -0.323874 -0.275555 0.026084 0.062848 0.146519 0.154228 0.174666 1.418046 1.481470 1.148455 1.220495 1.888169 1.397084 1.373968 1.554054 0.980053 1.138467 8.585285631947D+02 -2.0554 0.8675 0.7401 2.3505 -117.4640 -103.6756 -111.8826 -1.6823 0.6834 0.1752 -6.4566 7.3318 -0.8752 -1.6823 0.6834 0.1752 -455.5885 -1304.4482 82.1970 -135.2812 -456.8813 46.2941 -142.1100 -447.6286 29.1535 3.4311 -2667.0636 -13491.4398 -1384.9701 -1919.4969 232.8527 -1783.2686 545.0349 198.9387 526.1478 -2718.4480 -656.8548 -2490.2827 227.9270 85.9231 -617.4101 0 -864.0492992 6.597E-9 3.37E-6 -4.8003317,5.4510353,-0.6507035,-1.2507408,0.5080672,0.1302762 C01 [X(C15H22B1F2N1)] -0.808642 0.3413018 0.2911867 -0.000003762 0.000001347 0.000000643 0.000006403 0.000002618 -0.000001585 0.000006566 0.000007193 -0.000001857 -0.000005849 -0.000000500 -0.000000516 0.000003474 -0.000002732 -0.000004728 -0.000003477 -0.000006463 0.000000428 0.000002745 -0.000001753 -0.000002028 0.000001508 -0.000000777 0.000001960 0.000000774 -0.000000144 -0.000000829 0.000000063 0.000000676 -0.000002259 -0.000013856 -0.000007924 0.000006897 -0.000007785 0.000003013 -0.000002265 0.000006863 -0.000005861 -0.000000523 -0.000001903 0.000002094 0.000003218 -0.000003571 0.000002814 0.000002854 0.000004395 0.000004047 -0.000001168 0.000001906 -0.000002731 -0.000001670 0.000003538 0.000000068 -0.000000042 -0.000000775 -0.000001035 0.000001465 0.000000444 0.000001164 0.000001165 -0.000002311 0.000001469 0.000000753 0.000000045 -0.000001200 -0.000000007 0.000006421 -0.000005342 -0.000001877 -0.000003201 0.000005518 0.000001232 -0.000004228 0.000000066 0.000000068 -0.000002178 -0.000002027 -0.000000392 -0.000002593 -0.000001458 -0.000000521 0.000005506 -0.000002274 -0.000000874 -0.000000981 -0.000001988 -0.000001928 0.000000879 -0.000002262 -0.000002140 -0.000000994 -0.000000722 -0.000002077 0.000002066 0.000000143 -0.000000609 -0.000001811 0.000002193 0.000001339 -0.000002519 0.000001283 0.000000040 -0.000004154 0.000002120 0.000002630 0.000003492 -0.000003459 -0.000002521 0.000004978 0.000000885 0.000004514 0.000001109 -0.000001575 0.000000015 0.000000656 -0.000000909 0.000000992 0.000004390 0.000005154 0.000001827 -0.000002273 0.000009272 0.000000377 242.97500639999993 AuxInfo=1/0/N:24,32,28,36,1,6,16,2,5,15,14,3,4,13,12,11,40,41,23/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3/rA:41nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNCHHHCHHHCHHHCHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s24;s24;s24;s12;s28;s28;s28;s13;s32;s32;s32;s12;s36;s36;s36;s11;s11;/rC:-.6314,1.0247,.9856;.6498,.9663,.4516;1.3114,2.1178,-.0026;.655,3.3662,.0868;-.6353,3.4099,.6266;-1.2732,2.2551,1.0714;-1.1238,.1214,1.3308;1.1542,.0075,.3828;-1.1463,4.3625,.6989;-2.2748,2.321,1.4858;2.7424,1.9208,-.5791;.8841,5.0737,-1.6895;1.886,5.4307,.6747;1.9953,5.9897,-2.2349;2.9527,6.3296,.0229;2.4564,7.0373,-1.2307;1.6384,6.4602,-3.158;2.8531,5.3593,-2.4985;3.3048,7.0514,.7684;3.8059,5.6969,-.2498;3.2602,7.6427,-1.6628;1.6419,7.7313,-.9899;1.3152,4.5452,-.371;.852,6.3014,1.4239;1.3559,6.886,2.2009;.3357,7.0038,.7676;.1012,5.6801,1.9188;-.4622,5.8325,-1.6761;-.4361,6.7289,-1.0545;-.7201,6.1445,-2.6936;-1.2705,5.1902,-1.3171;2.6012,4.5707,1.7293;1.9031,3.9477,2.2949;3.3461,3.9246,1.2592;3.1164,5.2257,2.4384;.7349,3.9053,-2.6772;1.6575,3.3224,-2.7269;-.0874,3.2382,-2.4047;.5277,4.3023,-3.6756;3.2608,.6893,-.6149;3.5367,2.8715,-1.0569; Gaussian 16 GINC-IRENE3537 ZOUBRITL TMP_F_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 242.97500639999993 AuxInfo=1/0/N:24,32,28,36,1,6,16,2,5,15,14,3,4,13,12,11,40,41,23/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3/rA:41nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNCHHHCHHHCHHHCHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s24;s24;s24;s12;s28;s28;s28;s13;s32;s32;s32;s12;s36;s36;s36;s11;s11;/rC:-.6314,1.0247,.9856;.6498,.9663,.4516;1.3114,2.1178,-.0026;.655,3.3662,.0868;-.6353,3.4099,.6266;-1.2732,2.2551,1.0714;-1.1238,.1214,1.3308;1.1542,.0075,.3828;-1.1463,4.3625,.6989;-2.2748,2.321,1.4858;2.7424,1.9208,-.5791;.8841,5.0737,-1.6895;1.886,5.4307,.6747;1.9953,5.9897,-2.2349;2.9527,6.3296,.0229;2.4564,7.0373,-1.2307;1.6384,6.4602,-3.158;2.8531,5.3593,-2.4985;3.3048,7.0514,.7684;3.8059,5.6969,-.2498;3.2602,7.6427,-1.6628;1.6419,7.7313,-.9899;1.3152,4.5452,-.371;.852,6.3014,1.4239;1.3559,6.886,2.2009;.3357,7.0038,.7676;.1012,5.6801,1.9188;-.4622,5.8325,-1.6761;-.4361,6.7289,-1.0545;-.7201,6.1445,-2.6936;-1.2705,5.1902,-1.3171;2.6012,4.5707,1.7293;1.9031,3.9477,2.2949;3.3461,3.9246,1.2592;3.1164,5.2257,2.4384;.7349,3.9053,-2.6772;1.6575,3.3224,-2.7269;-.0874,3.2382,-2.4047;.5277,4.3023,-3.6756;3.2608,.6893,-.6149;3.5367,2.8715,-1.0569; TMP_F_DZ Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3893 1.3904 1.0851 1.4036 1.0856 1.4132 1.5553 1.3993 1.4267 1.3923 1.0835 1.086 1.3366 1.3278 1.5398 1.4845 1.5455 1.5372 1.5397 1.4844 1.5455 1.5372 1.5227 1.0958 1.0966 1.5227 1.0958 1.0966 1.0951 1.0969 1.0952 1.0911 1.093 1.0911 1.0952 1.093 1.0934 1.0924 1.0942 1.0924 1.0934 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.1172 120.3827 120.5001 121.6418 119.3366 119.0216 119.0317 116.7228 124.2455 118.7047 119.6524 121.6429 121.3203 119.2176 119.462 120.1843 120.1971 119.6185 118.917 126.3741 114.7089 108.4735 109.8582 107.1357 114.8335 109.1646 107.1065 108.448 109.8661 107.142 114.8488 109.1746 107.0926 113.2143 108.5894 107.9196 111.0192 108.487 107.4059 113.2058 108.6055 107.9009 111.0255 108.4835 107.4144 108.7796 110.0236 110.8075 110.0302 110.8161 106.3701 116.4134 116.417 121.6688 109.683 112.8106 111.0274 107.5092 107.3478 108.2543 112.7977 109.6921 111.0151 107.5073 108.2598 107.3619 112.1247 110.6664 109.1932 108.7208 107.8468 108.1712 110.6573 112.1288 109.1968 108.7203 108.1749 107.845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.0089 -179.9892 -179.9962 0.0057 -0.0048 179.998 -179.9997 0.0031 -0.0046 179.9986 179.9934 -0.0034 -0.0036 179.997 179.9929 -0.0065 0.1 -179.884 -179.8966 0.1194 0.0077 -179.9903 -179.993 0.0091 102.8476 -102.8232 -77.1518 77.1774 -0.0035 179.9937 179.9944 -0.0083 -50.5665 -174.3469 69.5201 75.6938 -48.0866 -164.2196 -168.2896 67.9299 -48.2031 -159.9881 47.131 76.6968 -76.1842 -43.5662 163.5528 -59.8304 59.9726 178.4633 62.742 -177.455 -58.9643 -175.8654 -56.0624 62.4283 62.5543 -175.8725 -56.4088 -54.7164 66.8568 -173.6795 -179.6178 -58.0446 61.4191 50.6519 174.4466 -69.4121 -75.6154 48.1792 164.3206 168.377 -67.8284 48.3129 159.951 -47.169 -76.7325 76.1476 43.5302 -163.5897 -59.8757 59.9317 -178.3509 177.5682 -62.6244 59.093 56.1631 175.9706 -62.3121 175.9543 -62.4684 56.4934 -66.7964 54.781 173.7427 58.121 179.6984 -61.3399 58.1061 178.7014 -63.9506 -179.4553 -58.86 58.488 -61.6563 58.939 176.287 -58.1569 -178.7481 63.8945 179.3848 58.7936 -58.5637 61.574 -59.0172 -176.3745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00221 0.00232 0.00464 0.00481 0.00601 0.00660 0.01140 0.01170 0.01214 0.01707 0.01867 0.02139 0.02260 0.02321 0.02480 0.02569 0.02733 0.02909 0.02943 0.03866 0.03956 0.04051 0.04170 0.04476 0.04588 0.04621 0.04643 0.04711 0.04746 0.04853 0.04862 0.05265 0.05428 0.05869 0.06155 0.06357 0.06500 0.06684 0.07112 0.07284 0.07564 0.07576 0.08387 0.08968 0.10546 0.11201 0.11774 0.11995 0.12129 0.12437 0.12482 0.12553 0.12675 0.13561 0.13774 0.14234 0.14337 0.14427 0.14869 0.15126 0.15454 0.15833 0.16201 0.16353 0.18541 0.18725 0.19194 0.19376 0.19471 0.20196 0.21434 0.21737 0.24335 0.25253 0.25870 0.26533 0.26955 0.27750 0.28265 0.28573 0.29533 0.29813 0.29912 0.33513 0.33624 0.33638 0.33990 0.34109 0.34116 0.34239 0.34294 0.34468 0.34523 0.34592 0.34794 0.34827 0.34888 0.34926 0.35134 0.35266 0.35367 0.36066 0.36595 0.36765 0.36789 0.36903 0.37345 0.39052 0.40528 0.44252 0.44943 0.47676 0.48282 0.49193 0.51453 0.52686 Angle between quadratic step and forces= 79.26 degrees. 1 2 0.00021940 0.00000006 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.62534 2.62751 2.05056 2.65239 2.05142 2.67065 2.93905 2.64426 2.69613 2.63103 2.04745 2.05215 2.52581 2.50915 2.90985 2.80521 2.92054 2.90491 2.90968 2.80517 2.92064 2.90491 2.87744 2.07078 2.07232 2.87746 2.07076 2.07234 2.06946 2.07277 2.06956 2.06196 2.06550 2.06194 2.06955 2.06549 2.06618 2.06433 2.06776 2.06439 2.06617 2.06774 2.07899 2.10108 2.10312 2.12305 2.08282 2.07732 2.07750 2.03720 2.16849 2.07179 2.08833 2.12307 2.11744 2.08074 2.08501 2.09761 2.09784 2.08774 2.07549 2.20564 2.00205 1.89322 1.91739 1.86987 2.00422 1.90528 1.86936 1.89278 1.91752 1.86998 2.00449 1.90546 1.86912 1.97596 1.89524 1.88355 1.93765 1.89346 1.87459 1.97581 1.89552 1.88323 1.93776 1.89339 1.87473 1.89856 1.92027 1.93396 1.92039 1.93411 1.85651 2.03180 2.03186 2.12352 1.91433 1.96892 1.93779 1.87639 1.87357 1.88939 1.96869 1.91449 1.93758 1.87636 1.88949 1.87382 1.95694 1.93149 1.90578 1.89754 1.88228 1.88794 1.93133 1.95702 1.90584 1.89753 1.88801 1.88225 0.00015 -3.14140 -3.14153 0.00010 -0.00008 3.14156 -3.14159 0.00005 -0.00008 3.14157 3.14148 -0.00006 -0.00006 3.14154 3.14147 -0.00011 0.00175 -3.13957 -3.13979 0.00208 0.00013 -3.14142 -3.14147 0.00016 1.79503 -1.79460 -1.34655 1.34700 -0.00006 3.14148 3.14150 -0.00015 -0.88255 -3.04293 1.21335 1.32111 -0.83927 -2.86617 -2.93721 1.18560 -0.84130 -2.79232 0.82259 1.33861 -1.32967 -0.76037 2.85454 -1.04424 1.04672 3.11477 1.09505 -3.09717 -1.02912 -3.06943 -0.97847 1.08958 1.09178 -3.06955 -0.98452 -0.95498 1.16687 -3.03128 -3.13492 -1.01307 1.07197 0.88404 3.04467 -1.21147 -1.31974 0.84089 2.86793 2.93873 -1.18383 0.84322 2.79167 -0.82325 -1.33923 1.32903 0.75975 -2.85518 -1.04503 1.04601 -3.11281 3.09915 -1.09300 1.03137 0.98023 3.07127 -1.08755 3.07098 -1.09028 0.98600 -1.16582 0.95611 3.03238 1.01440 3.13633 -1.07058 1.01414 3.11893 -1.11615 -3.13209 -1.02730 1.02081 -1.07610 1.02868 3.07679 -1.01503 -3.11974 1.11517 3.13086 1.02614 -1.02213 1.07467 -1.03004 -3.07832 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -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 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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-0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 -0.00002 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00014 0.00016 0.00014 0.00016 0.00013 0.00014 0.00013 0.00017 0.00012 0.00011 0.00015 0.00011 0.00012 0.00016 0.00011 0.00003 0.00004 0.00005 0.00007 0.00008 0.00009 0.00001 0.00002 0.00004 0.00008 0.00009 0.00011 0.00009 0.00011 0.00012 0.00007 0.00008 0.00010 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00006 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -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 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00001 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00006 -0.00001 0.00001 0.00002 0.00005 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00007 0.00009 0.00006 0.00008 -0.00003 -0.00007 -0.00005 -0.00009 -0.00065 -0.00073 -0.00062 -0.00071 -0.00003 -0.00007 0.00002 -0.00003 0.00015 0.00018 0.00011 0.00014 0.00004 0.00001 0.00009 0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00004 -0.00011 -0.00013 -0.00011 -0.00013 -0.00013 -0.00015 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00009 -0.00008 -0.00010 0.00001 -0.00002 -0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 -0.00002 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00014 0.00016 0.00014 0.00016 0.00013 0.00014 0.00013 0.00017 0.00012 0.00011 0.00015 0.00011 0.00012 0.00016 0.00011 0.00003 0.00004 0.00005 0.00007 0.00008 0.00009 0.00001 0.00002 0.00004 0.00008 0.00009 0.00011 0.00009 0.00011 0.00012 0.00007 0.00008 0.00010 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00006 2.62535 2.62750 2.05056 2.65238 2.05142 2.67064 2.93900 2.64425 2.69613 2.63104 2.04745 2.05215 2.52580 2.50917 2.90985 2.80522 2.92051 2.90492 2.90968 2.80516 2.92066 2.90491 2.87744 2.07078 2.07233 2.87746 2.07076 2.07234 2.06945 2.07276 2.06955 2.06196 2.06550 2.06194 2.06955 2.06549 2.06618 2.06433 2.06776 2.06439 2.06617 2.06774 2.07899 2.10105 2.10314 2.12304 2.08281 2.07733 2.07751 2.03723 2.16845 2.07179 2.08829 2.12311 2.11744 2.08073 2.08501 2.09761 2.09786 2.08772 2.07555 2.20559 2.00204 1.89322 1.91738 1.86987 2.00424 1.90523 1.86939 1.89281 1.91754 1.86997 2.00443 1.90548 1.86912 1.97597 1.89523 1.88356 1.93768 1.89344 1.87456 1.97582 1.89551 1.88323 1.93779 1.89338 1.87472 1.89853 1.92029 1.93396 1.92041 1.93410 1.85651 2.03178 2.03185 2.12356 1.91437 1.96890 1.93776 1.87641 1.87357 1.88939 1.96869 1.91448 1.93760 1.87636 1.88948 1.87380 1.95695 1.93148 1.90578 1.89755 1.88226 1.88796 1.93127 1.95700 1.90586 1.89754 1.88806 1.88224 0.00010 -3.14145 -3.14157 0.00007 -0.00008 3.14159 3.14158 0.00007 -0.00001 -3.14152 3.14154 0.00002 -0.00009 3.14147 3.14142 -0.00021 0.00110 -3.14030 -3.14041 0.00137 0.00010 -3.14150 -3.14145 0.00013 1.79518 -1.79442 -1.34645 1.34714 -0.00002 3.14149 3.14158 -0.00009 -0.88256 -3.04297 1.21334 1.32112 -0.83929 -2.86617 -2.93716 1.18561 -0.84126 -2.79243 0.82246 1.33850 -1.32979 -0.76051 2.85438 -1.04431 1.04665 3.11469 1.09499 -3.09724 -1.02919 -3.06952 -0.97856 1.08948 1.09179 -3.06958 -0.98455 -0.95495 1.16687 -3.03129 -3.13491 -1.01309 1.07194 0.88398 3.04464 -1.21152 -1.31976 0.84090 2.86792 2.93870 -1.18382 0.84320 2.79181 -0.82310 -1.33909 1.32919 0.75987 -2.85504 -1.04490 1.04617 -3.11269 3.09926 -1.09285 1.03147 0.98035 3.07143 -1.08744 3.07101 -1.09024 0.98604 -1.16575 0.95619 3.03247 1.01442 3.13635 -1.07055 1.01422 3.11902 -1.11604 -3.13199 -1.02720 1.02093 -1.07604 1.02876 3.07689 -1.01506 -3.11979 1.11511 3.13081 1.02608 -1.02220 1.07464 -1.03009 -3.07837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001687 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.522044e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3893 1.3904 1.0851 1.4036 1.0856 1.4132 1.5553 1.3993 1.4267 1.3923 1.0835 1.086 1.3366 1.3278 1.5398 1.4845 1.5455 1.5372 1.5397 1.4844 1.5455 1.5372 1.5227 1.0958 1.0966 1.5227 1.0958 1.0966 1.0951 1.0969 1.0952 1.0911 1.093 1.0911 1.0952 1.093 1.0934 1.0924 1.0942 1.0924 1.0934 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.1172 120.3827 120.5001 121.6418 119.3366 119.0216 119.0317 116.7228 124.2455 118.7047 119.6524 121.6429 121.3203 119.2176 119.462 120.1843 120.1971 119.6185 118.917 126.3741 114.7089 108.4735 109.8582 107.1357 114.8335 109.1646 107.1065 108.448 109.8661 107.142 114.8488 109.1746 107.0926 113.2143 108.5894 107.9196 111.0192 108.487 107.4059 113.2058 108.6055 107.9009 111.0255 108.4835 107.4144 108.7796 110.0236 110.8075 110.0302 110.8161 106.3701 116.4134 116.417 121.6688 109.683 112.8106 111.0274 107.5092 107.3478 108.2543 112.7977 109.6921 111.0151 107.5073 108.2598 107.3619 112.1247 110.6664 109.1932 108.7208 107.8468 108.1712 110.6573 112.1288 109.1968 108.7203 108.1749 107.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.0089 -179.9892 -179.9962 0.0057 -0.0048 179.998 180.0003 0.0031 -0.0046 -180.0014 179.9934 -0.0034 -0.0036 179.997 179.9929 -0.0065 0.1 -179.884 -179.8966 0.1194 0.0077 -179.9903 -179.993 0.0091 102.8476 -102.8232 -77.1518 77.1774 -0.0035 179.9937 179.9944 -0.0083 -50.5665 -174.3469 69.5201 75.6938 -48.0866 -164.2196 -168.2896 67.9299 -48.2031 -159.9881 47.131 76.6968 -76.1842 -43.5662 163.5528 -59.8304 59.9726 178.4633 62.742 -177.455 -58.9643 -175.8654 -56.0624 62.4283 62.5543 -175.8725 -56.4088 -54.7164 66.8568 -173.6795 -179.6178 -58.0446 61.4191 50.6519 174.4466 -69.4121 -75.6154 48.1792 164.3206 168.377 -67.8284 48.3129 159.951 -47.169 -76.7325 76.1476 43.5302 -163.5897 -59.8757 59.9317 -178.3509 177.5682 -62.6244 59.093 56.1631 175.9706 -62.3121 175.9543 -62.4684 56.4934 -66.7964 54.781 173.7427 58.121 179.6984 -61.3399 58.1061 178.7014 -63.9506 -179.4553 -58.86 58.488 -61.6563 58.939 176.287 -58.1569 -178.7481 63.8945 179.3848 58.7936 -58.5637 61.574 -59.0172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.389272 0.000000 2.438454 1.403586 0.000000 2.818745 2.427467 1.413248 0.000000 2.412123 2.766468 2.419682 1.399282 0.000000 1.390417 2.396503 2.802246 2.433488 1.392281 0.000000 1.085112 2.152317 3.419621 3.903853 3.398357 2.154585 0.000000 2.141569 1.085562 2.151021 3.408486 3.852031 3.379085 2.469975 0.000000 3.389513 3.849899 3.401632 2.147545 1.083462 2.143880 4.288014 4.935459 0.000000 2.152084 3.385006 3.888143 3.410778 2.147608 1.085952 2.487365 4.280997 2.461881 0.000000 3.825399 2.520354 1.555277 2.624873 3.883265 4.354419 4.672538 2.666145 4.766275 5.440255 0.000000 5.084105 4.637925 3.430072 2.474561 3.231303 4.496858 6.138359 5.480346 3.214523 5.257334 3.824550 0.000000 5.084041 4.637788 3.429903 2.474587 3.231559 4.496978 6.138272 5.480191 3.215063 5.257502 3.824277 2.592476 0.000000 6.474765 5.853373 4.521267 3.750926 4.665117 5.963398 7.541838 6.583795 4.596151 6.748127 4.455976 1.539824 2.964871 0.000000 6.474215 5.852561 4.520376 3.750449 4.665079 5.963208 7.541267 6.582852 4.596574 6.748114 4.454719 2.964564 1.539736 2.475869 0.000000 7.113224 6.553667 5.198072 4.296256 5.115245 6.486834 8.198056 7.329191 4.884371 7.211631 5.165731 2.556949 2.556757 1.522675 1.522684 0.000000 7.201861 6.647545 5.377689 4.590065 5.366288 6.636911 8.243748 7.376282 5.199084 7.349266 5.336301 2.155844 3.976268 1.095809 3.444147 2.171704 0.000000 6.562778 5.732046 4.371899 3.935495 5.072984 6.277505 7.610177 6.311137 5.216534 7.169519 3.939551 2.147734 3.318087 1.096626 2.703467 2.140113 1.767013 0.000000 7.201534 6.646614 5.376625 4.589885 5.366985 6.637339 8.243377 7.374997 5.200662 7.350086 5.334349 3.976473 2.155968 3.444179 1.095801 2.171784 4.306153 3.706765 0.000000 6.560877 5.729825 4.369553 3.933665 5.071691 6.276032 7.608263 6.308791 5.215800 7.168275 3.936781 3.316272 2.147417 2.702719 1.096635 2.140082 3.706487 2.465444 1.767108 0.000000 8.121363 7.473872 6.089154 5.304394 6.191294 7.553385 9.205988 8.180219 5.979461 8.298836 5.846599 3.499392 3.499292 2.158640 2.158732 1.095108 2.502742 2.465322 2.502524 2.465887 0.000000 7.351828 6.987654 5.709183 4.602981 5.145178 6.537250 8.422883 7.859990 4.687705 7.123312 5.928060 2.850660 2.850135 2.169844 2.169961 1.096861 2.513148 3.060884 2.513846 3.060974 1.754836 0.000000 4.245444 3.732036 2.455184 1.426729 2.467440 3.744982 5.330541 4.602749 2.690130 4.613353 2.994671 1.484455 1.484430 2.454231 2.453746 2.872597 3.396908 2.748518 3.396736 2.746761 3.878928 3.262023 0.000000 5.498811 5.426782 4.443938 3.231479 3.347914 4.584058 6.488862 6.386652 2.877152 5.062121 5.174534 3.346893 1.545536 3.845954 2.525239 3.187877 4.651559 4.503023 2.647322 3.448527 4.138351 2.914600 2.553509 0.000000 6.307260 6.213015 5.252916 4.165343 4.304217 5.443625 7.257121 7.117631 3.858054 5.876474 5.857008 4.317695 2.174456 4.570468 2.757456 3.606978 5.383187 5.163057 2.424406 3.663724 4.373486 3.313277 3.477882 1.095162 0.000000 6.060773 6.053933 5.041627 3.714538 3.725414 5.023057 7.057959 7.054557 3.029394 5.409220 5.782999 3.172312 2.210626 3.577444 2.803244 2.914094 4.171646 4.439505 2.969504 3.845208 3.855867 2.307451 2.881041 1.091144 1.763240 0.000000 4.804256 4.967275 4.224503 3.002892 2.714048 3.786536 5.722396 5.970525 2.186408 4.137269 5.229544 3.741779 2.189897 4.575709 3.485368 4.160345 5.361465 5.214273 3.669712 4.292782 5.163216 3.878378 2.829295 1.093015 1.762924 1.769866 0.000000 5.498004 5.426154 4.443465 3.230809 3.346780 4.583011 6.488056 6.386069 2.875621 5.060993 5.174356 1.545481 3.346920 2.525145 3.846476 3.188760 2.646263 3.448394 4.653145 4.502134 4.139222 2.916087 2.553266 3.399525 4.409801 2.824931 3.641957 0.000000 6.061186 6.054320 5.042000 3.714907 3.725733 5.023420 7.058382 7.054913 3.029552 5.409565 5.783312 2.210410 3.172998 2.802106 3.578358 2.914288 2.966568 3.844461 4.173948 4.439304 3.855892 2.308091 2.881397 2.825656 3.719363 1.997838 3.198307 1.091133 0.000000 6.305385 6.211565 5.251934 4.164222 4.302251 5.441455 7.255129 7.116230 3.855726 5.874063 5.856650 2.174523 4.318278 2.758241 4.572042 3.609356 2.424445 3.663663 5.385950 5.163089 4.376047 3.316557 3.477760 4.410240 5.368075 3.719320 4.707982 1.095161 1.763209 0.000000 4.802376 4.965631 4.222967 3.000891 2.711283 3.784192 5.720630 5.969030 2.182875 4.134936 5.228485 2.189689 3.740204 3.485242 4.574892 4.160404 3.669252 4.292811 5.361628 5.212064 5.163441 3.878945 2.827856 3.640472 4.706404 3.196117 3.548664 1.093008 1.769913 1.763077 0.000000 4.855620 4.293251 3.267972 2.817169 3.610799 4.561324 5.816415 4.972940 3.892096 5.375512 3.517192 3.858656 1.537214 4.253846 2.475693 3.855666 5.327476 4.308053 2.751702 2.576079 4.623550 4.278232 2.462827 2.479574 2.670928 3.460798 2.741637 4.751045 4.651028 5.750639 4.965288 0.000000 4.084324 3.722489 2.996167 2.602235 3.084702 3.801354 4.973114 4.443241 3.466644 4.555825 3.615608 4.263982 2.196480 4.969634 3.455058 4.720318 6.009685 5.086436 3.731985 3.627088 5.581925 5.017332 2.794549 2.720929 2.990305 3.758855 2.527718 4.991502 4.942156 6.049165 4.966068 1.093377 0.000000 4.929954 4.083287 2.999390 2.988034 4.063980 4.915280 5.869316 4.573424 4.548280 5.849556 2.785475 4.009525 2.177532 4.277591 2.732642 4.084081 5.371834 4.052362 3.165334 2.372634 4.729642 4.738517 2.677157 3.449198 3.690240 4.334237 3.747819 5.172850 5.246140 6.089879 5.436145 1.092394 1.776372 0.000000 5.814219 5.307885 4.344579 3.878988 4.544733 5.473722 6.727547 5.941862 4.684152 6.197602 4.490822 4.695277 2.160157 4.866243 2.660850 4.144828 5.918403 4.945707 2.481384 2.814908 4.762579 4.495042 3.405887 2.704442 2.431583 3.699404 3.093203 5.486639 5.203866 6.473081 5.774949 1.094211 1.768075 1.770919 0.000000 4.856007 4.293528 3.268127 2.817186 3.610775 4.561541 5.816879 4.973144 3.891784 5.375764 3.517174 1.537212 3.858441 2.475663 4.252852 3.855553 2.752342 2.575480 5.326820 4.305020 4.623238 4.278770 2.462693 4.751230 5.750339 4.650468 4.967387 2.479752 3.460773 2.670470 2.742659 4.831434 5.107640 4.723738 5.795198 0.000000 4.929660 4.082873 2.998766 2.987285 4.063303 4.914832 5.869139 4.573013 4.547458 5.849185 2.784763 2.177444 4.008546 2.733187 4.275788 4.083742 3.167346 2.372907 5.369966 4.048434 4.729234 4.738722 2.676357 5.172297 6.088832 5.245141 5.437253 3.449279 4.334053 3.690291 3.748202 4.722969 5.066543 4.370691 5.694853 1.092430 0.000000 4.085301 3.723366 2.996951 2.602871 3.085189 3.802101 4.974122 4.443969 3.466686 4.556531 3.616099 2.196523 4.264358 3.455038 4.969185 4.720432 3.731995 3.626955 6.009719 5.083959 5.581811 5.017998 2.794928 4.992422 6.049926 4.941928 4.969061 2.720610 3.758938 2.988439 2.528416 5.108213 5.152808 5.067926 6.137602 1.093370 1.776391 0.000000 5.814916 5.308262 4.344713 3.879142 4.545065 5.474354 6.728371 5.942074 4.684248 6.198380 4.490501 2.160196 4.695033 2.660124 4.865079 4.144507 2.481567 2.812473 5.917660 4.942353 4.761870 4.495755 3.405769 5.486901 6.472585 5.203529 5.777322 2.705416 3.699617 2.432083 3.095827 5.795107 6.137055 5.695368 6.703291 1.094203 1.770984 1.768044 0.000000 4.221769 2.833975 2.493142 3.801105 4.911449 5.084551 4.830414 2.428625 5.885680 6.141538 1.336603 5.101593 5.102343 5.685021 5.684587 6.428254 6.511744 5.052039 6.510856 5.050317 7.031867 7.235377 4.325857 6.438551 7.068000 7.095096 6.427357 6.437285 7.094830 7.065987 6.425240 4.582075 4.574639 3.739822 5.470095 4.579947 3.736926 4.572813 5.467277 0.000000 4.995526 3.773483 2.575133 3.139585 4.530906 5.295714 5.914703 3.993927 5.218842 6.367251 1.327787 3.505148 3.503242 3.672425 3.669539 4.307073 4.571352 2.955507 4.566953 2.950684 4.817462 5.216550 2.864793 5.012620 5.611207 5.536356 5.342818 5.014164 5.537392 5.613576 5.343516 3.394855 3.880872 2.551344 4.235047 3.397718 2.554206 3.883978 4.237769 2.243484 0.000000 0.5307574 0.3428917 0.2988311 1 -864.049299153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 2.17D-14 1.00D-09 XBig12= 8.22D+01 4.00D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 5.42D+00 3.40D-01. 123 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.19D-01 5.75D-02. 123 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.10D-03 3.52D-03. 123 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 6.84D-06 2.64D-04. 123 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 2.90D-08 1.92D-05. 94 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.26D-10 1.08D-06. 21 vectors produced by pass 7 Test12= 2.17D-14 1.00D-09 XBig12= 4.96D-13 5.34D-08. 3 vectors produced by pass 8 Test12= 2.17D-14 1.00D-09 XBig12= 1.90D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 856 with 126 vectors. Isotropic polarizability for W= 0.000000 189.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.384659 -0.369494 -0.335709 -0.323874 -0.275555 0.026084 0.062848 0.146519 0.154228 0.174666 1.418046 1.481469 1.148455 1.220495 1.888169 1.397084 1.373968 1.554054 0.980053 1.138468 8.585285625068D+02 PT74011.800S 2021-04-23T16:15:48.000 -10.32857 -10.30723 -10.30498 -10.30021 -10.29698 -10.28634 -10.28058 -10.27758 -10.27753 -10.27315 -10.27311 -10.27249 -10.27247 -6.94547 -1.32313 -1.29168 -1.02940 -0.95381 -0.90316 -0.89606 -0.85041 -0.83910 -0.81441 -0.78209 -0.77252 -0.76359 -0.71379 -0.70461 -0.67944 -0.66478 -0.65175 -0.62725 -0.60397 -0.58820 -0.57648 -0.56812 -0.55210 -0.55082 -0.54879 -0.54102 -0.52346 -0.52095 -0.50500 -0.50302 -0.49700 -0.49436 -0.49095 -0.48246 -0.47738 -0.46911 -0.46485 -0.45705 -0.45026 -0.44016 -0.43843 -0.43318 -0.43175 -0.41700 -0.41395 -0.39824 -0.39247 -0.38466 -0.36949 -0.33571 -0.32387 -0.27556 0.02608 0.06285 0.14652 0.15423 0.17467 0.18564 0.19297 0.19659 0.20389 0.21321 0.22736 0.23343 0.23449 0.24497 0.25034 0.25507 0.25885 0.26158 0.27284 0.27678 0.27763 0.27979 0.28647 0.29653 0.29913 0.30305 0.30499 0.31424 0.31548 0.32423 0.33157 0.33860 0.34209 0.35772 0.36292 0.36842 0.37001 0.38298 0.39535 0.41278 0.41375 0.42432 0.44182 0.49344 0.52898 0.53546 0.55730 0.57898 0.59568 0.59804 0.60501 0.61291 0.62723 0.63189 0.63586 0.64635 0.65142 0.66816 0.68294 0.68575 0.69625 0.69664 0.69704 0.70317 0.71281 0.71665 0.72318 0.73067 0.75073 0.75364 0.75958 0.77134 0.78146 0.80336 0.80982 0.82204 0.83403 0.84611 0.87302 0.88524 0.90161 0.90338 0.91890 0.92573 0.92777 0.93070 0.94340 0.94811 0.95593 0.96471 0.96981 0.97412 0.97604 0.98442 0.99253 1.00026 1.00925 1.01180 1.01594 1.02269 1.03326 1.03732 1.04001 1.04350 1.04728 1.05827 1.08343 1.08683 1.09411 1.11195 1.11468 1.11683 1.12505 1.13869 1.14570 1.16322 1.17590 1.22733 1.24760 1.26147 1.26216 1.28872 1.29845 1.31091 1.32303 1.32408 1.34177 1.34528 1.38250 1.38336 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0.00266 0.00305 0.00553 0.52878 0.34300 0.00497 0.00384 0.00241 0.53085 0.35303 0.00269 0.00422 0.00433 0.52877 0.34304 0.00490 0.00388 0.00244 0.53066 0.33973 0.00472 0.00359 0.00288 0.52960 0.35479 0.00492 0.00407 0.00243 1.99727 0.73774 0.97490 0.79007 0.76321 0.83876 0.59711 0.41141 0.37361 0.00733 0.00641 0.01026 0.00406 0.00682 1.99656 0.65127 0.70425 0.70278 0.70145 0.59451 0.31449 0.31645 0.32782 0.00180 0.00841 0.00916 0.00177 0.00932 0.52590 0.34972 0.00317 0.00359 0.00460 0.52739 0.35221 0.00339 0.00424 0.00417 0.52582 0.35022 0.00445 0.00386 0.00331 1.99656 0.65126 0.69532 0.70521 0.70797 0.59449 0.29310 0.32278 0.34281 0.00641 0.00356 0.00723 0.00562 0.00764 0.52737 0.35211 0.00228 0.00546 0.00406 0.52591 0.34977 0.00248 0.00269 0.00619 0.52584 0.35030 0.00472 0.00395 0.00295 1.99665 0.65201 0.70365 0.70551 0.70108 0.60078 0.33042 0.32357 0.31255 0.00231 0.00821 0.00950 0.00114 0.00979 0.52539 0.34058 0.00422 0.00385 0.00348 0.52595 0.34516 0.00436 0.00383 0.00322 0.52613 0.34487 0.00331 0.00383 0.00418 1.99665 0.65201 0.71333 0.69904 0.69783 0.60081 0.35200 0.30130 0.31323 0.00813 0.00222 0.00693 0.00288 0.01078 0.52595 0.34515 0.00574 0.00341 0.00226 0.52539 0.34054 0.00489 0.00397 0.00268 0.52615 0.34491 0.00252 0.00277 0.00602 1.99729 0.93055 1.14412 1.05996 1.12448 0.99280 0.69691 0.60022 0.72167 0.00129 0.00064 0.00302 0.00360 0.00340 1.99735 0.93009 1.11554 1.10883 1.10241 1.00406 0.66254 0.64257 0.70096 0.00181 0.00169 0.00262 0.00278 0.00361 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 C C C C C C H H H H B C C C C C H H H H H H N C H H H C H H H C H H H C H H H F F -0.118159 -0.165985 -0.083474 0.185538 -0.111234 -0.140431 0.135758 0.139481 0.126415 0.139068 0.625351 0.159699 0.159734 -0.196678 -0.196640 -0.237910 0.104876 0.117008 0.104878 0.116975 0.118415 0.104193 -0.518951 -0.340038 0.113019 0.108600 0.112351 -0.339964 0.108715 0.112960 0.112247 -0.357150 0.122490 0.117481 0.117679 -0.357144 0.117487 0.122531 0.117631 -0.279959 -0.276863 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 23 24 28 32 36 40 41 C C C C C C B C C C C C N C C C C F F 0.017599 -0.026505 -0.083474 0.185538 0.015182 -0.001363 0.625351 0.159699 0.159734 0.025206 0.025213 -0.015301 -0.518951 -0.006069 -0.006042 0.000500 0.000505 -0.279959 -0.276863 0.00000 190.237 11.495 216.082 -18.188 -14.610 161.240 197.305 0.523 206.108 -20.533 -8.847 159.053 -6.6525 -2.6288 -0.0007 0.0004 0.0005 6.1910 34.0860 51.4730 70.4214 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 34.0771 51.4586 70.3716 90.7656 117.8081 128.3499 145.2459 192.5731 208.0007 228.0966 269.9096 274.2616 310.7876 312.6383 318.3252 321.5670 332.0652 341.9411 346.4888 363.9794 409.6684 414.1015 434.9790 450.1861 466.8395 483.1110 500.4566 535.0676 555.5394 584.0448 589.3252 617.0115 667.1624 671.0520 735.2587 772.8446 799.3483 804.8552 829.8287 883.4602 895.6315 927.5986 934.9835 935.2250 937.1203 960.9989 982.0602 999.8028 1002.5180 1021.3460 1023.6803 1032.5382 1068.7358 1076.7912 1090.5548 1091.4660 1099.7215 1118.4353 1155.2445 1187.8059 1198.3661 1223.6118 1235.5917 1249.5023 1269.6643 1274.1499 1289.4700 1304.9495 1311.9417 1340.9044 1345.2152 1358.0155 1380.0521 1385.4985 1408.0784 1409.1344 1411.7658 1418.2075 1430.3752 1438.9488 1487.4448 1493.0462 1496.0581 1498.0445 1504.3555 1506.8214 1512.9417 1517.4787 1519.7341 1526.7128 1530.9762 1537.2318 1544.6236 1652.6399 1680.6776 3062.0423 3062.3679 3067.6312 3069.5732 3071.2107 3074.5095 3077.9117 3109.0689 3114.4604 3121.9906 3145.8117 3147.5911 3152.6566 3153.7300 3169.5459 3172.0243 3172.8491 3187.1833 3212.5085 3221.8136 3236.9264 3251.5342 10.1412 3.3238 5.4422 4.2099 6.0372 3.3530 2.6509 1.2438 4.5141 4.9475 1.6500 1.8668 2.5017 2.2406 1.4261 2.2700 1.3673 1.9889 3.8146 1.8528 2.8346 2.3914 2.4364 3.8166 3.0893 2.5200 3.0146 3.0319 6.4877 2.9751 2.6299 4.9341 5.9150 4.8978 5.0964 2.9758 1.4542 2.6264 2.9083 1.5280 2.1905 1.3766 1.5093 1.8220 1.6163 2.8367 1.8082 1.6588 1.3705 1.3440 1.4137 1.2985 5.8278 1.9117 1.9267 1.7955 1.8985 1.4333 1.6941 2.1732 1.1057 2.4476 3.0167 2.0891 1.8353 2.7797 1.6295 2.0558 5.6148 1.8472 1.9156 5.9009 4.5803 1.4791 1.4592 1.3867 1.5379 1.4102 1.2353 1.2629 1.0816 1.0560 1.0925 2.0669 1.0919 1.0611 1.0862 1.0711 1.0832 1.0575 1.0951 1.0807 2.6508 6.1525 5.9594 1.0592 1.0591 1.0612 1.0374 1.0383 1.0391 1.0428 1.1000 1.1047 1.1050 1.0998 1.0995 1.1016 1.1010 1.1035 1.1029 1.1024 1.0984 1.0864 1.0910 1.0969 1.0942 0.0069 0.0052 0.0159 0.0204 0.0494 0.0325 0.0329 0.0272 0.1151 0.1517 0.0708 0.0827 0.1424 0.1290 0.0851 0.1383 0.0888 0.1370 0.2698 0.1446 0.2803 0.2416 0.2716 0.4557 0.3967 0.3465 0.4448 0.5114 1.1797 0.5979 0.5381 1.1067 1.5512 1.2995 1.6233 1.0472 0.5475 1.0024 1.1800 0.7027 1.0353 0.6979 0.7774 0.9389 0.8363 1.5435 1.0275 0.9770 0.8115 0.8260 0.8729 0.8156 3.9219 1.3060 1.3501 1.2602 1.3528 1.0564 1.3321 1.8065 0.9355 2.1592 2.7135 1.9217 1.7431 2.6588 1.5963 2.0626 5.6939 1.9569 2.0424 6.4118 5.1397 1.6729 1.7046 1.6223 1.8059 1.6711 1.4891 1.5407 1.4099 1.3870 1.4407 2.7329 1.4559 1.4194 1.4648 1.4532 1.4740 1.4522 1.5123 1.5046 3.7262 9.9006 9.9179 5.8514 5.8521 5.8835 5.7590 5.7705 5.7868 5.8204 6.2649 6.3133 6.3455 6.4126 6.4181 6.4511 6.4517 6.5314 6.5379 6.5387 6.5740 6.6060 6.6725 6.7717 6.8160 0.0005 0.3759 0.7281 0.0621 0.7121 0.0024 0.1677 0.0258 1.7858 0.5081 0.3734 1.1209 0.1951 0.1375 0.4570 0.0454 0.3460 0.2757 1.7643 0.1593 2.5552 0.1908 2.1426 1.4433 0.5595 1.0807 0.4475 2.9828 36.8929 10.9086 2.1263 1.2512 71.5502 0.0348 0.6131 5.2159 17.8490 0.1726 2.3841 0.1044 0.1974 0.1554 2.1933 0.3742 1.0848 5.1058 4.2430 10.8662 0.4831 1.4049 1.8465 0.0340 38.2574 11.3058 2.6435 11.6325 14.8166 6.7576 10.7379 75.6138 2.0769 45.5047 9.9022 1.8348 0.9839 7.1177 13.7158 79.4202 183.9030 6.5611 69.8721 251.5782 347.8560 0.2962 5.8262 2.9269 2.1703 33.0855 36.6393 11.2908 2.3471 0.6901 10.4886 89.8127 14.3926 0.8551 7.4533 2.4525 4.7074 7.0628 2.5210 10.4221 77.4693 37.3145 76.3135 23.2663 22.9336 32.4604 5.8421 38.1164 75.1560 10.5891 49.9484 30.4480 61.3230 17.7066 7.7580 44.6706 100.5388 17.9231 17.9459 32.5962 41.4677 2.0154 10.8378 30.8311 7.9148 -0.04 -0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.05 -0.04 -0.01 -0.09 -0.05 -0.01 -0.12 -0.04 -0.01 -0.09 0.01 0.01 0.05 -0.04 -0.01 -0.10 -0.07 -0.02 -0.16 0.02 0.01 0.06 -0.05 0.06 0.01 0.05 -0.06 -0.01 -0.04 0.05 0.00 0.03 -0.03 -0.02 -0.00 0.01 0.02 -0.05 0.08 0.02 -0.06 0.04 -0.03 0.05 -0.06 0.00 0.02 -0.02 -0.06 -0.01 0.02 0.02 0.01 0.01 0.07 -0.01 -0.00 -0.03 0.08 -0.09 0.07 0.10 -0.15 0.10 0.08 -0.04 0.12 0.08 -0.12 0.04 -0.02 0.10 0.07 0.01 0.05 0.13 -0.02 0.17 0.09 -0.04 0.10 0.03 0.09 -0.11 -0.08 0.12 -0.15 -0.09 0.09 -0.07 -0.14 0.11 -0.14 -0.07 -0.11 0.09 -0.02 -0.13 0.05 -0.05 -0.13 0.11 -0.02 -0.11 0.12 -0.01 0.21 0.07 0.50 -0.13 -0.05 -0.32 -0.04 0.06 0.02 -0.04 0.02 0.02 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.03 0.05 -0.01 -0.01 0.08 0.00 -0.06 0.08 0.03 -0.07 0.00 0.03 0.05 0.07 -0.03 -0.00 0.11 0.00 -0.02 -0.06 0.00 0.03 -0.01 -0.02 0.02 0.00 -0.00 -0.04 0.11 0.02 -0.06 0.11 0.01 -0.15 0.12 0.05 -0.08 0.10 0.03 0.02 0.20 0.01 -0.10 0.10 0.03 -0.02 0.19 -0.04 -0.21 0.22 0.07 -0.22 0.02 0.09 0.06 -0.00 -0.02 -0.01 -0.10 0.07 -0.01 -0.04 0.02 -0.14 -0.17 0.09 0.10 -0.17 0.14 -0.03 -0.13 -0.03 -0.15 -0.18 0.06 -0.00 -0.06 -0.01 0.00 -0.23 -0.14 0.12 0.00 -0.07 0.18 -0.07 -0.07 0.14 0.07 -0.13 0.11 0.00 -0.06 0.17 -0.00 -0.05 0.22 0.09 -0.03 0.22 -0.09 -0.07 0.14 -0.00 -0.04 -0.06 -0.08 0.02 0.01 -0.10 -0.01 -0.09 -0.03 -0.21 -0.05 -0.02 -0.12 0.01 -0.00 0.00 0.02 0.00 0.03 0.01 0.00 -0.01 -0.05 -0.01 -0.14 -0.14 -0.04 -0.33 -0.07 -0.03 -0.16 0.03 0.01 0.04 -0.07 -0.01 -0.19 0.05 -0.01 0.11 -0.08 -0.00 0.04 0.08 0.01 -0.03 -0.11 -0.01 -0.04 0.02 0.02 -0.11 -0.05 0.01 -0.08 -0.16 -0.02 -0.03 -0.12 -0.01 -0.08 0.06 0.03 -0.13 0.02 0.03 -0.15 -0.08 0.00 -0.14 -0.04 0.00 -0.04 0.02 0.00 0.01 0.11 0.00 0.03 0.14 -0.02 0.02 0.09 0.02 0.06 0.13 -0.01 0.04 -0.07 0.01 0.12 -0.05 -0.02 0.15 -0.10 0.05 0.14 -0.07 0.00 0.11 0.15 0.03 -0.07 0.19 0.02 -0.03 0.14 0.05 -0.10 0.17 0.04 -0.09 -0.15 -0.00 0.05 -0.16 -0.01 -0.00 -0.14 0.00 0.10 -0.20 -0.01 0.06 0.01 -0.02 0.05 0.14 0.01 0.28 0.08 0.03 0.18 0.09 0.03 0.19 0.03 0.00 0.04 -0.03 -0.02 -0.09 -0.05 -0.02 -0.16 0.00 -0.00 -0.02 0.14 0.05 0.32 0.14 0.05 0.32 -0.10 -0.04 -0.28 -0.01 -0.00 -0.06 0.03 -0.01 0.05 -0.04 0.07 -0.05 -0.01 -0.07 -0.04 -0.01 0.06 -0.01 -0.01 -0.04 0.00 0.01 0.01 0.03 0.00 0.11 0.00 -0.03 0.05 -0.03 -0.01 -0.08 0.04 -0.01 -0.03 -0.02 0.02 0.02 0.05 0.02 0.02 0.06 -0.02 -0.01 -0.09 -0.01 -0.11 0.00 -0.03 -0.20 0.07 0.03 -0.04 0.05 -0.04 -0.15 -0.09 -0.01 0.13 -0.01 0.01 0.08 0.07 0.03 0.23 0.01 -0.05 0.14 -0.08 -0.01 -0.11 -0.08 -0.00 -0.14 -0.10 0.01 -0.08 -0.09 -0.02 -0.13 -0.05 -0.09 0.12 -0.09 -0.11 0.09 -0.12 -0.11 0.13 -0.09 -0.10 0.16 -0.07 -0.02 -0.04 -0.03 0.08 -0.02 0.13 -0.05 0.02 0.03 -0.04 0.02 0.06 -0.06 0.03 0.05 -0.08 0.01 0.02 -0.10 0.02 -0.02 -0.08 0.01 -0.02 -0.05 0.02 0.04 -0.02 0.03 0.09 -0.10 0.01 -0.04 -0.10 -0.01 -0.04 -0.05 0.16 0.03 0.03 -0.07 -0.03 0.07 -0.09 -0.00 0.03 -0.06 -0.01 0.05 -0.08 -0.03 -0.00 -0.06 0.00 0.04 -0.07 -0.01 0.04 -0.04 0.01 0.08 -0.10 -0.03 0.04 -0.07 -0.08 -0.03 -0.02 0.00 -0.03 -0.10 0.04 -0.05 -0.02 0.01 0.12 -0.11 0.09 0.17 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Gaussian 16 GINC-IRENE3537 ZOUBRITL TMP_F ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 242.97500639999993 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NProcShared=64 Mem=60GB OldChk=TMP_F_DZ.chk Chk=TMP_F.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 TMP_F Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_F.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 0.00004 -0.00002 0.00002 0.00043 0.00047 0.00045 0.00049 0.00002 0.00003 -0.00002 -0.00001 -0.00009 -0.00011 -0.00005 -0.00007 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00003 -0.00000 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 -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 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.62047 2.62332 2.04811 2.65060 2.04891 2.66706 2.92921 2.63935 2.69413 2.62636 2.04389 2.04991 2.53323 2.51002 2.90657 2.80733 2.91933 2.90197 2.90635 2.80731 2.91954 2.90194 2.87448 2.06848 2.07025 2.87454 2.06847 2.07022 2.06725 2.07038 2.06763 2.05912 2.06321 2.05908 2.06763 2.06328 2.06475 2.06283 2.06587 2.06304 2.06471 2.06586 2.07843 2.10068 2.10407 2.12274 2.08150 2.07894 2.07855 2.03428 2.17035 2.06938 2.09225 2.12156 2.11956 2.08093 2.08270 2.09771 2.09751 2.08797 2.07829 2.21815 1.98675 1.89343 1.91479 1.87177 2.00599 1.90570 1.86772 1.89295 1.91447 1.87207 2.00681 1.90544 1.86765 1.97644 1.89326 1.88586 1.93631 1.89493 1.87369 1.97612 1.89351 1.88571 1.93636 1.89501 1.87381 1.90072 1.91912 1.93411 1.91924 1.93431 1.85619 2.02919 2.02948 2.11998 1.91050 1.96946 1.94013 1.87681 1.87246 1.89093 1.96918 1.91089 1.93967 1.87687 1.89090 1.87282 1.95655 1.93554 1.90416 1.89827 1.88114 1.88612 1.93578 1.95681 1.90412 1.89821 1.88572 1.88110 0.00066 -3.14102 -3.14127 0.00024 -0.00002 3.14129 -3.14127 0.00003 -0.00082 3.14118 3.14085 -0.00033 0.00034 -3.14042 3.14149 0.00073 0.00992 -3.13021 -3.13124 0.01181 0.00028 -3.14100 3.14103 -0.00025 1.80241 -1.80632 -1.33833 1.33613 -0.00045 3.14143 3.14083 -0.00048 -0.88302 -3.04053 1.21662 1.32125 -0.83626 -2.86230 -2.93931 1.18637 -0.83967 -2.80922 0.82551 1.32370 -1.32475 -0.77466 2.86007 -1.05122 1.03823 3.10407 1.08760 -3.10613 -1.04030 -3.07641 -0.98696 1.07887 1.07926 -3.07817 -0.99584 -0.96902 1.15674 -3.04412 3.13285 -1.02458 1.05775 0.88497 3.04250 -1.21446 -1.31979 0.83775 2.86397 2.94086 -1.18479 0.84143 2.80837 -0.82644 -1.32476 1.32362 0.77387 -2.86094 -1.03753 1.05176 -3.10295 3.10712 -1.08677 1.04170 0.98781 3.07710 -1.07762 3.07804 -1.07968 0.99579 -1.15741 0.96806 3.04353 1.02471 -3.13301 -1.05754 1.01192 3.11593 -1.12015 -3.13757 -1.03355 1.01355 -1.08255 1.02146 3.06856 -1.01302 -3.11696 1.11893 3.13634 1.03240 -1.01491 1.08111 -1.02283 -3.07013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001237 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.231595e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3867 1.3882 1.0838 1.4026 1.0842 1.4113 1.5501 1.3967 1.4257 1.3898 1.0816 1.0848 1.3405 1.3282 1.5381 1.4856 1.5448 1.5357 1.538 1.4856 1.545 1.5356 1.5211 1.0946 1.0955 1.5211 1.0946 1.0955 1.0939 1.0956 1.0941 1.0896 1.0918 1.0896 1.0941 1.0918 1.0926 1.0916 1.0932 1.0917 1.0926 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.0855 120.3601 120.5544 121.6242 119.2611 119.1147 119.0922 116.5557 124.3521 118.5667 119.8771 121.5562 121.4416 119.2283 119.33 120.1897 120.1783 119.6319 119.077 127.0906 113.8324 108.4856 109.7091 107.2449 114.935 109.1881 107.0126 108.4583 109.691 107.2617 114.9813 109.174 107.0082 113.2414 108.476 108.0521 110.9423 108.5715 107.3547 113.2234 108.49 108.0431 110.945 108.5758 107.3614 108.9032 109.9574 110.816 109.9645 110.8277 106.352 116.2648 116.2807 121.4662 109.4638 112.8413 111.1614 107.5335 107.2841 108.3424 112.826 109.4856 111.135 107.537 108.3407 107.3048 112.1024 110.8984 109.1003 108.7625 107.7816 108.0663 110.9115 112.1167 109.0983 108.7596 108.0444 107.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.0357 -179.9683 -179.9828 0.0131 -0.0007 179.9836 -179.9822 0.0022 -0.0451 179.9773 179.959 -0.0187 0.0193 -179.9354 179.9951 0.0404 0.5441 -179.375 -179.4323 0.6486 0.0148 -179.9678 179.9687 -0.0139 103.2752 -103.4881 -76.6781 76.5585 -0.0246 179.991 179.958 -0.0264 -50.5934 -174.2097 69.7068 75.7021 -47.9141 -163.9976 -168.4097 67.974 -48.1094 -160.9552 47.2982 75.8439 -75.9028 -44.3836 163.8697 -60.2317 59.4851 177.8486 62.3137 -177.9695 -59.6059 -176.267 -56.5502 61.8134 61.8379 -176.3658 -57.0573 -55.5197 66.2765 -174.4149 179.4998 -58.7039 60.6047 50.7041 174.3219 -69.5841 -75.6187 47.9991 164.0931 168.4985 -67.8837 48.2103 160.9069 -47.3507 -75.9044 75.8381 44.3382 -163.9194 -59.4479 60.2594 -177.7883 178.0232 -62.2694 59.6828 56.5954 176.3027 -61.745 176.3573 -61.8622 57.0532 -66.3156 55.465 174.3803 58.7101 -179.5094 -60.594 57.9786 178.5299 -64.1799 -179.7692 -59.2179 58.0723 -62.0257 58.5256 175.8158 -58.0413 -178.5882 64.1101 179.6991 59.1522 -58.1495 61.9432 -58.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 9 No pseudopotential on this center. 41 9 No pseudopotential on this center. 41 41 41 1.00e+00 60 F 0.000000 1.389272 0.000000 2.438454 1.403586 0.000000 2.818745 2.427467 1.413248 0.000000 2.412123 2.766468 2.419682 1.399282 0.000000 1.390417 2.396503 2.802246 2.433488 1.392281 0.000000 1.085112 2.152317 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571 572 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10438 0.88468 0.22770 0.23331 0.18015 0.75343 0.51720 0.52405 0.44994 0.45329 0.20249 0.21220 0.34415 0.29728 -0.04063 0.06124 0.00903 0.00505 0.00809 0.00880 0.01687 0.01932 1.10446 0.88464 0.22787 0.23335 0.17313 0.75971 0.51564 0.52702 0.43240 0.45699 0.21553 0.24850 0.31838 -0.16966 0.03593 0.06657 0.01360 0.00744 0.00936 0.00689 0.01716 0.01925 1.10437 0.88470 0.22562 0.23192 0.18206 0.74697 0.53104 0.52347 0.46052 0.49957 0.23750 0.15095 0.36594 -0.05027 0.29557 -0.09233 0.05525 0.00440 0.00503 0.01122 0.01718 0.01585 1.10457 0.88455 0.22443 0.21850 0.17762 0.75745 0.51339 0.50770 0.43779 0.43966 0.21245 0.12138 0.32148 0.01329 -0.13253 0.04021 -0.03535 0.00828 0.01372 0.01476 0.03564 0.02910 1.10440 0.88452 0.22708 0.23323 0.18144 0.75464 0.51140 0.52314 0.44852 0.45593 0.19716 0.23761 0.33719 -0.22471 0.05839 0.10597 0.03061 0.00659 0.00834 0.00687 0.01664 0.01723 1.10445 0.88463 0.22300 0.23991 0.17335 0.75894 0.50961 0.53550 0.43469 0.46176 0.28384 0.15551 0.33619 0.13013 0.13033 0.06737 0.04199 0.00459 0.00618 0.01231 0.02055 0.01595 0.27212 0.49333 0.02431 -0.03511 0.00662 0.01132 0.00658 0.27269 0.48518 0.02186 -0.05044 0.00698 0.01247 0.00528 0.27412 0.47687 0.04554 -0.01523 0.00656 0.01315 0.00578 0.27230 0.49182 0.01786 -0.06577 0.01322 0.00429 0.00675 1.13274 0.85393 0.19714 0.17234 0.09145 0.65192 0.36441 0.30795 0.21729 0.27295 0.04919 0.03390 0.08217 -0.06517 0.00381 -0.01352 0.01159 0.02562 0.03407 0.05542 0.09928 0.08985 1.10461 0.88498 0.20965 0.21068 0.18398 0.73465 0.51137 0.50853 0.46068 0.47931 0.25833 0.28019 0.21653 -0.10941 0.08474 0.07316 0.22591 0.02450 0.01898 0.02166 0.01530 0.02310 1.10461 0.88498 0.20597 0.20209 0.19625 0.73466 0.50139 0.49373 0.48545 0.47940 0.25965 0.25301 0.24256 -0.10688 0.20137 0.09138 0.08916 0.01333 0.02421 0.02817 0.01412 0.02371 1.10432 0.88487 0.21374 0.21320 0.21218 0.73689 0.51027 0.51172 0.50463 0.47160 0.27897 0.26845 0.30551 -0.07030 -0.00324 -0.01128 -0.02905 0.01091 0.00963 0.01338 0.00709 0.01706 1.10432 0.88487 0.21026 0.21447 0.21440 0.73686 0.50270 0.51187 0.51207 0.47193 0.28846 0.30182 0.26281 -0.06865 -0.00749 0.01422 -0.05020 0.00949 0.01080 0.01667 0.00587 0.01526 1.10429 0.88496 0.21670 0.21293 0.21079 0.73164 0.51313 0.50868 0.51131 0.47415 0.34128 0.29088 0.22892 0.22325 0.03794 -0.00610 -0.00757 0.01207 0.01066 0.01468 0.00413 0.01777 0.27445 0.47718 0.05522 -0.00579 0.00539 0.00594 0.01009 0.27395 0.47285 0.05247 0.01582 0.00942 0.00721 0.00468 0.27446 0.47717 0.05532 -0.00581 0.00526 0.00801 0.00815 0.27394 0.47273 0.05257 0.01592 0.00925 0.00736 0.00470 0.27352 0.48484 0.03078 -0.05659 0.00899 0.00717 0.00584 0.27434 0.48114 0.06885 0.01852 0.00954 0.00747 0.00505 1.09529 0.89598 0.31685 0.24579 0.23500 0.82417 0.69478 0.57012 0.55499 0.72940 0.55252 0.37360 0.35842 -0.66838 -0.08288 -0.14950 -0.16723 0.00625 0.00541 0.00882 0.00339 0.00572 1.10429 0.88477 0.21576 0.21512 0.21490 0.73736 0.50888 0.50737 0.50688 0.46583 0.30161 0.31549 0.32261 0.11289 0.03017 -0.03664 -0.02720 0.00261 0.01204 0.01280 0.00277 0.01332 0.27189 0.47882 0.04883 -0.01022 0.00632 0.00717 0.00877 0.27378 0.48176 0.06857 0.02579 0.00689 0.00825 0.00835 0.27281 0.47665 0.06122 0.00941 0.00851 0.00775 0.00671 1.10429 0.88477 0.21167 0.21628 0.21785 0.73736 0.50306 0.50925 0.51082 0.46574 0.26907 0.31692 0.35356 0.11338 0.02130 -0.02924 -0.02549 0.00897 0.00505 0.01017 0.00817 0.01118 0.27377 0.48184 0.06826 0.02572 0.00490 0.01043 0.00816 0.27190 0.47886 0.04886 -0.01020 0.00513 0.00560 0.01153 0.27280 0.47663 0.06132 0.00949 0.00900 0.00796 0.00602 1.10429 0.88481 0.21547 0.21622 0.21403 0.73578 0.50857 0.51079 0.50586 0.49444 0.33167 0.31224 0.31471 0.05071 0.01608 -0.00109 -0.05391 0.00375 0.01134 0.01362 0.00201 0.01380 0.27227 0.47336 0.04360 0.01898 0.00815 0.00766 0.00661 0.27302 0.47341 0.06550 0.01173 0.00859 0.00742 0.00648 0.27201 0.47864 0.04602 -0.01214 0.00650 0.00747 0.00816 1.10429 0.88481 0.21913 0.21343 0.21313 0.73581 0.51538 0.50635 0.50341 0.49448 0.35411 0.27782 0.32644 0.05147 -0.02153 -0.00933 -0.00844 0.01130 0.00358 0.01003 0.00429 0.01533 0.27301 0.47377 0.06545 0.01114 0.01100 0.00668 0.00478 0.27227 0.47324 0.04351 0.01891 0.00909 0.00784 0.00550 0.27201 0.47864 0.04600 -0.01212 0.00530 0.00563 0.01119 1.07783 0.91682 0.40901 0.37085 0.40107 1.07533 0.81321 0.76197 0.79822 0.88214 0.59650 0.45979 0.62220 -0.21586 0.02102 0.01779 0.02105 0.00056 0.00015 0.00079 0.00133 0.00130 1.07783 0.91679 0.39410 0.39448 0.39219 1.07593 0.79283 0.79511 0.78591 0.88578 0.54489 0.52614 0.59358 -0.26099 0.00287 0.00981 0.01277 0.00055 0.00063 0.00084 0.00083 0.00153 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 C C C C C C H H H H B C C C C C H H H H H H N C H H H C H H H C H H H C H H H F F -0.472026 -0.104152 -0.406531 0.091910 -0.122214 -0.530780 0.220817 0.245981 0.193217 0.259524 0.331673 -0.421427 -0.422309 -0.160573 -0.162807 -0.536469 0.177524 0.163615 0.177444 0.163530 0.245444 0.135094 0.591490 -0.423635 0.188425 0.126602 0.156924 -0.424129 0.126924 0.188325 0.156771 -0.405175 0.169367 0.153850 0.193346 -0.405277 0.154176 0.169655 0.193349 -0.033081 0.055607 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.391512 -0.376376 -0.346191 -0.333719 -0.285203 0.009913 0.038797 0.044033 0.046304 0.051458 1.431573 1.493193 1.152196 1.228339 1.904915 1.340888 0.148892 1.009306 0.135636 0.135537 8.606293489197D+02 -2.4404 1.2861 0.8399 2.8836 -121.2354 -103.3284 -114.1589 -1.6155 0.9802 0.0789 -8.3278 9.5792 -1.2514 -1.6155 0.9802 0.0789 -472.6326 -1310.0784 82.6830 -136.4502 -464.6211 49.2887 -145.7148 -453.8149 28.8502 3.8710 -2766.2354 -13602.8350 -1421.1308 -1956.5506 243.5929 -1791.1322 544.7920 204.3281 527.7127 -2762.7695 -675.8606 -2522.9359 234.8468 89.4388 -626.3565 0 -864.249841 4.999E-9 1.302E-6 -6.1915188,7.1218767,-0.9303579,-1.2010945,0.7287638,0.0586892 C01 [X(C15H22B1F2N1)] -0.9601225 0.50601 0.3304328 0.000000186 -0.000000122 -0.000000618 0.000000561 0.000000173 0.000000200 0.000000271 0.000000360 0.000000774 0.000000207 0.000000110 0.000000342 -0.000000110 -0.000000696 -0.000001436 -0.000000275 -0.000000556 -0.000001701 0.000000282 -0.000000315 -0.000000939 0.000001020 0.000000273 0.000001205 -0.000000842 -0.000000544 -0.000002156 -0.000000663 -0.000000860 -0.000002540 0.000001595 -0.000000779 0.000002733 0.000000587 -0.000000588 -0.000000547 -0.000001355 0.000000504 0.000000397 0.000000967 -0.000000170 0.000000487 -0.000001192 0.000000844 0.000001081 -0.000000157 0.000000232 0.000000443 0.000001779 -0.000000612 -0.000000010 0.000001757 0.000000004 0.000001295 -0.000002058 0.000000990 0.000001152 -0.000000471 0.000001009 0.000001782 -0.000000066 0.000000339 0.000001070 -0.000000529 -0.000000115 -0.000000478 0.000000957 -0.000000598 -0.000000228 -0.000002293 0.000000545 -0.000000723 -0.000003172 0.000000713 -0.000000533 -0.000001829 -0.000000112 -0.000001268 -0.000002565 -0.000000199 -0.000001460 0.000000862 -0.000000915 -0.000001635 -0.000000170 -0.000001082 -0.000002187 0.000001485 -0.000001473 -0.000002108 0.000000362 -0.000001129 -0.000002365 -0.000001668 0.000001077 0.000001170 -0.000002022 0.000000924 0.000000779 -0.000001205 0.000001587 0.000002110 -0.000002778 0.000001374 0.000001439 0.000002559 -0.000000687 -0.000000032 0.000001741 -0.000000440 -0.000000081 0.000002358 -0.000000849 -0.000000747 0.000003243 -0.000001230 -0.000000414 0.000001054 0.000001818 0.000002173 0.000001587 0.000001194 0.000003573 242.97500639999993 AuxInfo=1/0/N:24,32,28,36,1,6,16,2,5,15,14,3,4,13,12,11,40,41,23/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3/rA:41nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNCHHHCHHHCHHHCHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s24;s24;s24;s12;s28;s28;s28;s13;s32;s32;s32;s12;s36;s36;s36;s11;s11;/rC:-.6402,1.0367,.987;.6383,.967,.4544;1.3086,2.1117,-.0013;.6638,3.3642,.0844;-.6239,3.4171,.6229;-1.2705,2.2708,1.0696;-1.139,.139,1.3333;1.133,.0045,.388;-1.1282,4.3713,.6932;-2.2706,2.3457,1.4829;2.7331,1.8987,-.574;.8901,5.0704,-1.6908;1.8911,5.4288,.6729;1.9905,5.9979,-2.2336;2.9473,6.3388,.0236;2.4444,7.0439,-1.2269;1.6248,6.4703,-3.1508;2.8523,5.3789,-2.5062;3.2883,7.0626,.7706;3.8087,5.7188,-.2479;3.2429,7.6551,-1.6577;1.6266,7.7314,-.9842;1.3291,4.5384,-.3751;.8513,6.2909,1.423;1.3555,6.8821,2.1933;.3259,6.9851,.7678;.1108,5.6661,1.9264;-.4607,5.8199,-1.6725;-.4424,6.7088,-1.0427;-.7142,6.1402,-2.6875;-1.2668,5.17,-1.3262;2.6111,4.5751,1.727;1.9186,3.9401,2.2847;3.371,3.9433,1.2634;3.109,5.2349,2.4424;.745,3.9071,-2.6827;1.673,3.3362,-2.7521;-.0651,3.2285,-2.4052;.5194,4.3084,-3.6742;3.2398,.6583,-.6157;3.5531,2.8296,-1.0486; Gaussian 16 GINC-IRENE3537 ZOUBRITL TMP_F ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 242.97500639999993 AuxInfo=1/0/N:24,32,28,36,1,6,16,2,5,15,14,3,4,13,12,11,40,41,23/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3/rA:41nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNCHHHCHHHCHHHCHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s24;s24;s24;s12;s28;s28;s28;s13;s32;s32;s32;s12;s36;s36;s36;s11;s11;/rC:-.6402,1.0367,.987;.6383,.967,.4544;1.3086,2.1117,-.0013;.6638,3.3642,.0844;-.6239,3.4171,.6229;-1.2705,2.2708,1.0696;-1.139,.139,1.3333;1.133,.0045,.388;-1.1282,4.3713,.6932;-2.2706,2.3457,1.4829;2.7331,1.8987,-.574;.8901,5.0704,-1.6908;1.8911,5.4288,.6729;1.9905,5.9979,-2.2336;2.9473,6.3388,.0236;2.4444,7.0439,-1.2269;1.6248,6.4703,-3.1508;2.8523,5.3789,-2.5062;3.2883,7.0626,.7706;3.8087,5.7188,-.2479;3.2429,7.6551,-1.6577;1.6266,7.7314,-.9842;1.3291,4.5384,-.3751;.8513,6.2909,1.423;1.3555,6.8821,2.1933;.3258,6.9851,.7678;.1108,5.6661,1.9264;-.4607,5.8199,-1.6725;-.4424,6.7088,-1.0427;-.7142,6.1402,-2.6875;-1.2668,5.17,-1.3262;2.6111,4.5751,1.727;1.9186,3.9401,2.2847;3.371,3.9433,1.2634;3.109,5.2349,2.4424;.745,3.9071,-2.6827;1.673,3.3362,-2.7521;-.0651,3.2285,-2.4052;.5194,4.3084,-3.6742;3.2398,.6583,-.6157;3.5531,2.8296,-1.0486; TMP_F Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3867 1.3882 1.0838 1.4026 1.0842 1.4113 1.5501 1.3967 1.4257 1.3898 1.0816 1.0848 1.3405 1.3282 1.5381 1.4856 1.5448 1.5357 1.538 1.4856 1.545 1.5356 1.5211 1.0946 1.0955 1.5211 1.0946 1.0955 1.0939 1.0956 1.0941 1.0896 1.0918 1.0896 1.0941 1.0918 1.0926 1.0916 1.0932 1.0917 1.0926 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.0855 120.3601 120.5544 121.6242 119.2611 119.1147 119.0922 116.5557 124.3521 118.5667 119.8771 121.5562 121.4416 119.2283 119.33 120.1897 120.1783 119.6319 119.077 127.0906 113.8324 108.4856 109.7091 107.2449 114.935 109.1881 107.0126 108.4583 109.691 107.2617 114.9813 109.174 107.0082 113.2414 108.476 108.0521 110.9423 108.5715 107.3547 113.2234 108.49 108.0431 110.945 108.5758 107.3614 108.9032 109.9574 110.816 109.9645 110.8277 106.352 116.2648 116.2807 121.4662 109.4638 112.8413 111.1614 107.5335 107.2841 108.3424 112.826 109.4856 111.135 107.537 108.3407 107.3048 112.1024 110.8984 109.1003 108.7625 107.7816 108.0663 110.9115 112.1167 109.0983 108.7596 108.0444 107.7791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 0.0357 -179.9683 -179.9828 0.0131 -0.0007 179.9836 -179.9822 0.0022 -0.0451 179.9773 179.959 -0.0187 0.0193 -179.9354 179.9951 0.0404 0.5441 -179.375 -179.4323 0.6486 0.0148 -179.9678 179.9687 -0.0139 103.2752 -103.4881 -76.6781 76.5585 -0.0246 179.991 179.958 -0.0264 -50.5934 -174.2097 69.7068 75.7021 -47.9141 -163.9976 -168.4097 67.974 -48.1094 -160.9552 47.2982 75.8439 -75.9028 -44.3836 163.8697 -60.2317 59.4851 177.8486 62.3137 -177.9695 -59.6059 -176.267 -56.5502 61.8134 61.8379 -176.3658 -57.0573 -55.5197 66.2765 -174.4149 179.4998 -58.7039 60.6047 50.7041 174.3219 -69.5841 -75.6187 47.9991 164.0931 168.4985 -67.8837 48.2103 160.9069 -47.3507 -75.9044 75.8381 44.3382 -163.9194 -59.4479 60.2594 -177.7883 178.0232 -62.2694 59.6828 56.5954 176.3027 -61.745 176.3573 -61.8622 57.0532 -66.3156 55.465 174.3803 58.7101 -179.5094 -60.594 57.9786 178.5299 -64.1799 -179.7692 -59.2179 58.0723 -62.0257 58.5256 175.8158 -58.0413 -178.5882 64.1101 179.6991 59.1522 -58.1495 61.9432 -58.6037 -175.9053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00173 0.00223 0.00429 0.00472 0.00591 0.00640 0.01114 0.01177 0.01334 0.01660 0.01840 0.02129 0.02250 0.02300 0.02453 0.02541 0.02755 0.02891 0.02949 0.03858 0.03880 0.03981 0.04162 0.04382 0.04486 0.04537 0.04553 0.04603 0.04635 0.04742 0.04746 0.05308 0.05355 0.05823 0.06132 0.06361 0.06427 0.06653 0.07033 0.07415 0.07483 0.07596 0.08431 0.08935 0.10470 0.11062 0.11688 0.11737 0.11892 0.12246 0.12300 0.12319 0.12573 0.13521 0.13689 0.14082 0.14158 0.14229 0.14288 0.14973 0.15242 0.15624 0.15981 0.16261 0.18439 0.18481 0.19053 0.19278 0.19374 0.19990 0.21206 0.21726 0.24040 0.24981 0.25058 0.26189 0.26669 0.27459 0.28027 0.28254 0.29382 0.29668 0.29699 0.32850 0.33122 0.33127 0.33455 0.33637 0.33686 0.33730 0.33785 0.33924 0.33946 0.34100 0.34188 0.34228 0.34401 0.34425 0.34672 0.34762 0.34952 0.35246 0.36002 0.36067 0.36266 0.36363 0.36493 0.36966 0.39780 0.43319 0.44147 0.46604 0.46773 0.47830 0.49112 0.51455 Angle between quadratic step and forces= 70.78 degrees. 1 2 0.00013058 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.62047 2.62332 2.04811 2.65060 2.04891 2.66706 2.92921 2.63935 2.69413 2.62636 2.04389 2.04991 2.53323 2.51002 2.90657 2.80733 2.91933 2.90197 2.90635 2.80731 2.91954 2.90194 2.87448 2.06848 2.07025 2.87454 2.06847 2.07022 2.06725 2.07038 2.06763 2.05912 2.06321 2.05908 2.06763 2.06328 2.06475 2.06283 2.06587 2.06303 2.06471 2.06586 2.07843 2.10068 2.10407 2.12274 2.08150 2.07894 2.07855 2.03428 2.17035 2.06938 2.09225 2.12156 2.11956 2.08093 2.08270 2.09771 2.09751 2.08797 2.07829 2.21815 1.98675 1.89343 1.91478 1.87178 2.00599 1.90569 1.86772 1.89296 1.91447 1.87207 2.00680 1.90545 1.86765 1.97643 1.89326 1.88587 1.93631 1.89493 1.87369 1.97612 1.89351 1.88571 1.93636 1.89501 1.87381 1.90072 1.91912 1.93410 1.91924 1.93431 1.85619 2.02920 2.02948 2.11998 1.91050 1.96945 1.94013 1.87681 1.87246 1.89093 1.96919 1.91088 1.93967 1.87687 1.89090 1.87282 1.95656 1.93554 1.90416 1.89826 1.88114 1.88611 1.93577 1.95681 1.90413 1.89821 1.88573 1.88110 0.00062 -3.14104 -3.14129 0.00023 -0.00001 3.14131 -3.14128 0.00004 -0.00079 3.14120 3.14088 -0.00033 0.00034 -3.14047 3.14151 0.00070 0.00950 -3.13069 -3.13168 0.01132 0.00026 -3.14103 3.14105 -0.00024 1.80249 -1.80621 -1.33828 1.33620 -0.00043 3.14144 3.14086 -0.00046 -0.88302 -3.04053 1.21661 1.32125 -0.83626 -2.86230 -2.93930 1.18637 -0.83967 -2.80920 0.82551 1.32373 -1.32475 -0.77464 2.86007 -1.05124 1.03821 3.10404 1.08758 -3.10615 -1.04032 -3.07644 -0.98699 1.07885 1.07927 -3.07816 -0.99584 -0.96900 1.15674 -3.04411 3.13286 -1.02458 1.05775 0.88495 3.04249 -1.21447 -1.31979 0.83774 2.86397 2.94085 -1.18479 0.84143 2.80835 -0.82643 -1.32478 1.32362 0.77385 -2.86093 -1.03756 1.05173 -3.10299 3.10709 -1.08681 1.04166 0.98778 3.07706 -1.07765 3.07802 -1.07970 0.99577 -1.15742 0.96805 3.04351 1.02468 -3.13303 -1.05757 1.01192 3.11593 -1.12015 -3.13756 -1.03355 1.01355 -1.08255 1.02146 3.06856 -1.01301 -3.11695 1.11893 3.13634 1.03240 -1.01490 1.08111 -1.02283 -3.07013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -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 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -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 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 -0.00001 0.00001 -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 0.00000 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 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00000 0.00001 0.00005 -0.00002 0.00002 0.00049 0.00054 0.00052 0.00057 0.00002 0.00004 -0.00002 -0.00001 -0.00010 -0.00011 -0.00005 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -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 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.62047 2.62332 2.04811 2.65060 2.04891 2.66706 2.92921 2.63935 2.69413 2.62636 2.04389 2.04991 2.53322 2.51002 2.90657 2.80733 2.91933 2.90197 2.90635 2.80731 2.91954 2.90194 2.87448 2.06848 2.07025 2.87454 2.06847 2.07022 2.06725 2.07037 2.06763 2.05912 2.06321 2.05908 2.06763 2.06328 2.06475 2.06283 2.06587 2.06304 2.06471 2.06586 2.07843 2.10068 2.10407 2.12274 2.08150 2.07894 2.07855 2.03429 2.17035 2.06938 2.09225 2.12156 2.11956 2.08093 2.08270 2.09771 2.09751 2.08797 2.07829 2.21814 1.98675 1.89343 1.91479 1.87177 2.00599 1.90570 1.86772 1.89295 1.91447 1.87207 2.00681 1.90544 1.86765 1.97644 1.89326 1.88586 1.93631 1.89493 1.87369 1.97612 1.89351 1.88571 1.93636 1.89501 1.87381 1.90072 1.91912 1.93411 1.91924 1.93431 1.85619 2.02920 2.02948 2.11998 1.91050 1.96946 1.94013 1.87681 1.87246 1.89093 1.96918 1.91089 1.93967 1.87687 1.89090 1.87282 1.95655 1.93554 1.90416 1.89826 1.88114 1.88612 1.93578 1.95681 1.90412 1.89821 1.88572 1.88110 0.00066 -3.14101 -3.14127 0.00024 -0.00002 3.14129 -3.14127 0.00003 -0.00082 3.14118 3.14085 -0.00033 0.00034 -3.14042 3.14149 0.00073 0.00999 -3.13014 -3.13117 0.01189 0.00028 -3.14099 3.14103 -0.00025 1.80239 -1.80632 -1.33834 1.33613 -0.00045 3.14143 3.14082 -0.00048 -0.88301 -3.04053 1.21662 1.32126 -0.83626 -2.86230 -2.93930 1.18637 -0.83967 -2.80922 0.82551 1.32371 -1.32476 -0.77466 2.86007 -1.05122 1.03824 3.10407 1.08761 -3.10613 -1.04029 -3.07641 -0.98696 1.07888 1.07926 -3.07817 -0.99584 -0.96902 1.15674 -3.04412 3.13285 -1.02458 1.05775 0.88497 3.04250 -1.21446 -1.31979 0.83775 2.86397 2.94086 -1.18479 0.84144 2.80836 -0.82644 -1.32477 1.32361 0.77386 -2.86094 -1.03754 1.05175 -3.10297 3.10711 -1.08678 1.04169 0.98780 3.07709 -1.07763 3.07802 -1.07970 0.99577 -1.15743 0.96804 3.04351 1.02469 -3.13303 -1.05756 1.01191 3.11593 -1.12016 -3.13757 -1.03355 1.01355 -1.08256 1.02146 3.06856 -1.01302 -3.11696 1.11893 3.13634 1.03240 -1.01491 1.08111 -1.02283 -3.07013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001407 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.657993e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 24 24 24 28 28 28 32 32 32 36 36 36 2 6 7 3 8 4 11 5 23 6 9 10 40 41 14 23 28 36 15 23 24 32 16 17 18 16 19 20 21 22 25 26 27 29 30 31 33 34 35 37 38 39 1.3867 1.3882 1.0838 1.4026 1.0842 1.4113 1.5501 1.3967 1.4257 1.3898 1.0816 1.0848 1.3405 1.3282 1.5381 1.4856 1.5448 1.5357 1.538 1.4856 1.545 1.5356 1.5211 1.0946 1.0955 1.5211 1.0946 1.0955 1.0939 1.0956 1.0941 1.0896 1.0918 1.0896 1.0941 1.0918 1.0926 1.0916 1.0932 1.0917 1.0926 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 40 14 14 14 23 23 28 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 13 13 13 25 25 26 12 12 12 29 29 30 13 13 13 33 33 34 12 12 12 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 40 41 41 23 28 36 28 36 36 23 24 32 24 32 32 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 119.0855 120.3601 120.5544 121.6242 119.2611 119.1147 119.0922 116.5557 124.3521 118.5667 119.8771 121.5562 121.4416 119.2283 119.33 120.1897 120.1783 119.6319 119.077 127.0906 113.8324 108.4856 109.7091 107.2449 114.935 109.1881 107.0126 108.4583 109.691 107.2617 114.9813 109.174 107.0082 113.2414 108.476 108.0521 110.9423 108.5715 107.3547 113.2234 108.49 108.0431 110.945 108.5758 107.3614 108.9032 109.9574 110.816 109.9645 110.8277 106.352 116.2648 116.2807 121.4662 109.4638 112.8413 111.1614 107.5335 107.2841 108.3424 112.826 109.4856 111.135 107.537 108.3407 107.3048 112.1024 110.8984 109.1003 108.7625 107.7816 108.0663 110.9115 112.1167 109.0983 108.7596 108.0444 107.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 28 28 28 36 36 36 14 14 28 28 36 36 14 14 14 23 23 23 36 36 36 14 14 14 23 23 23 28 28 28 23 23 23 24 24 24 32 32 32 15 15 24 24 32 32 15 15 15 23 23 23 32 32 32 15 15 15 23 23 23 24 24 24 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 36 36 36 36 36 36 36 36 36 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 32 32 32 32 32 32 32 32 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 40 41 40 41 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 29 30 31 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 25 26 27 25 26 27 25 26 27 33 34 35 33 34 35 33 34 35 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 0.0357 -179.9683 -179.9828 0.0131 -0.0007 179.9836 -179.9822 0.0022 -0.0451 179.9773 179.959 -0.0187 0.0193 -179.9354 179.9951 0.0404 0.5441 -179.375 -179.4323 0.6486 0.0148 -179.9678 179.9687 -0.0139 103.2752 -103.4881 -76.6781 76.5585 -0.0246 179.991 179.958 -0.0264 -50.5934 -174.2097 69.7068 75.7021 -47.9141 -163.9976 -168.4097 67.974 -48.1094 -160.9552 47.2982 75.8439 -75.9028 -44.3836 163.8697 -60.2317 59.4851 177.8486 62.3137 -177.9695 -59.6059 -176.267 -56.5502 61.8134 61.8379 -176.3658 -57.0573 -55.5197 66.2765 -174.4149 179.4998 -58.7039 60.6047 50.7041 174.3219 -69.5841 -75.6187 47.9991 164.0931 168.4985 -67.8837 48.2103 160.9069 -47.3507 -75.9044 75.8381 44.3382 -163.9194 -59.4479 60.2594 -177.7883 178.0232 -62.2694 59.6828 56.5954 176.3027 -61.745 176.3573 -61.8622 57.0532 -66.3156 55.465 174.3803 58.7101 -179.5094 -60.594 57.9786 178.5299 -64.1799 -179.7692 -59.2179 58.0723 -62.0257 58.5256 175.8158 -58.0413 -178.5882 64.1101 179.6991 59.1522 -58.1495 61.9432 -58.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.386694 0.000000 2.435169 1.402638 0.000000 2.816454 2.425763 1.411346 0.000000 2.408127 2.761201 2.414087 1.396685 0.000000 1.388203 2.391982 2.797049 2.430515 1.389811 0.000000 1.083814 2.148679 3.415202 3.900264 3.393518 2.152083 0.000000 2.137356 1.084238 2.150087 3.405918 3.845439 3.373013 2.464477 0.000000 3.382911 3.842730 3.394942 2.143779 1.081578 2.138697 4.280463 4.926961 0.000000 2.148910 3.379381 3.881756 3.406403 2.144553 1.084767 2.484476 4.273706 2.455947 0.000000 3.815617 2.512795 1.550072 2.619837 3.873930 4.343789 4.661326 2.659701 4.756998 5.428434 0.000000 5.077769 4.637206 3.432720 2.472636 3.221667 4.486198 6.130418 5.481297 3.200919 5.242772 3.834569 0.000000 5.079010 4.639491 3.434641 2.472840 3.220924 4.486152 6.131853 5.484405 3.199141 5.242210 3.837352 2.591878 0.000000 6.473523 5.862070 4.533260 3.750963 4.653534 5.952850 7.539481 6.597671 4.575846 6.731118 4.484302 1.538092 2.963410 0.000000 6.473852 5.862926 4.533707 3.750519 4.652841 5.952516 7.539990 6.599116 4.574810 6.730579 4.485282 2.963173 1.537976 2.475250 0.000000 7.106558 6.558829 5.207585 4.293074 5.098065 6.469707 8.189883 7.340417 4.857280 7.186622 5.194519 2.554592 2.554260 1.521109 1.521143 0.000000 7.195552 6.652612 5.386700 4.586720 5.349739 6.620442 8.236007 7.387308 5.173116 7.325136 5.363561 2.151961 3.971960 1.094592 3.441389 2.168440 0.000000 6.576780 5.755980 4.396752 3.944555 5.071828 6.280387 7.624202 6.341622 5.205321 7.166358 3.982297 2.147144 3.321591 1.095528 2.707463 2.139023 1.764567 0.000000 7.196655 6.654298 5.387649 4.586626 5.349477 6.620688 8.237413 7.389797 5.172469 7.325155 5.364921 3.972275 2.152037 3.441394 1.094586 2.168499 4.300595 3.709740 0.000000 6.575692 5.755410 4.395749 3.942725 5.069897 6.278731 7.623299 6.341710 5.203276 7.164574 3.982022 3.319784 2.146915 2.706830 1.095515 2.139100 3.709599 2.475901 1.764628 0.000000 8.116410 7.481696 6.100341 5.300793 6.173649 7.536534 9.199968 8.195636 5.951173 8.273544 5.879637 3.495317 3.495120 2.155550 2.155670 1.093940 2.500202 2.460397 2.499963 2.461100 0.000000 7.337813 6.985980 5.713859 4.597970 5.124555 6.513800 8.406236 7.863345 4.657571 7.090877 5.950895 2.850016 2.849261 2.167616 2.167793 1.095595 2.506844 3.058301 2.507566 3.058496 1.752681 0.000000 4.242113 3.731021 2.455416 1.425670 2.463209 3.739905 5.325916 4.601906 2.684623 4.606269 2.996517 1.485575 1.485564 2.453899 2.453375 2.871776 3.394717 2.750996 3.394517 2.749195 3.875743 3.264150 0.000000 5.479173 5.415488 4.438816 3.223688 3.327928 4.559398 6.466502 6.377241 2.852333 5.031332 5.178836 3.344685 1.544955 3.841134 2.520615 3.182260 4.642166 4.502639 2.638180 3.444558 4.131759 2.910465 2.555847 0.000000 6.293408 6.207015 5.251207 4.159483 4.288419 5.424281 7.241015 7.114079 3.837074 5.850821 5.864312 4.311081 2.170381 4.558808 2.745242 3.592990 5.366681 5.156065 2.406727 3.651113 4.357777 3.300229 3.477089 1.094142 0.000000 6.030355 6.034384 5.030635 3.700271 3.695123 4.986404 7.023916 7.037395 2.991960 5.364405 5.785073 3.166931 2.209335 3.571335 2.800619 2.910437 4.160257 4.436445 2.963460 3.842576 3.852453 2.306207 2.880789 1.089642 1.761480 0.000000 4.783149 4.952495 4.217179 2.999559 2.701328 3.764389 5.697695 5.955317 2.175423 4.110123 5.227052 3.747856 2.190154 4.576990 3.481153 4.157759 5.358759 5.219727 3.658180 4.290025 5.158638 3.877428 2.837712 1.091805 1.760407 1.768651 0.000000 5.475773 5.411258 4.435465 3.222007 3.327021 4.557499 6.462781 6.372149 2.853173 5.030122 5.175178 1.544843 3.344380 2.520898 3.841952 3.183799 2.637733 3.444626 4.644152 4.501950 4.133378 2.912826 2.555104 3.394906 4.401316 2.816341 3.647234 0.000000 6.027578 6.031365 5.028248 3.698650 3.693596 4.984311 7.020914 7.033959 2.991252 5.362593 5.782765 2.209029 3.166509 2.800486 3.572638 2.912010 2.962127 3.842597 4.163055 4.436606 3.854220 2.308637 2.879954 2.815633 3.705944 1.986062 3.195059 1.089616 0.000000 6.289148 6.201812 5.247428 4.157924 4.287499 5.421960 7.236159 7.107586 3.837962 5.849191 5.860090 2.170563 4.311177 2.746200 4.560299 3.595416 2.407150 3.651348 5.369307 5.156162 4.360493 3.303426 3.476750 4.401143 5.353217 3.706118 4.711020 1.094143 1.761499 0.000000 4.777831 4.946184 4.211959 2.996268 2.699097 3.760995 5.692116 5.948096 2.176049 4.107931 5.221706 2.189749 3.746429 3.481231 4.576778 4.158697 3.658059 4.289879 5.359819 5.217739 5.159758 3.879398 2.835834 3.647052 4.711153 3.196296 3.566985 1.091839 1.768639 1.760670 0.000000 4.861944 4.304646 3.278993 2.820667 3.608977 4.561610 5.822146 4.986770 3.884851 5.372175 3.531654 3.858594 1.535641 4.253918 2.474917 3.853356 5.325150 4.315507 2.749765 2.577291 4.619727 4.275774 2.462441 2.476495 2.667616 3.456940 2.735210 4.747817 4.641902 5.744112 4.971291 0.000000 4.081814 3.718736 2.990188 2.597583 3.082046 3.799091 4.970200 4.438901 3.464277 4.553455 3.606024 4.259160 2.194231 4.965369 3.453190 4.716088 6.002732 5.088633 3.730787 3.626335 5.576525 5.014480 2.789276 2.721677 2.996751 3.756265 2.524952 4.985363 4.930617 6.041094 4.969679 1.092618 0.000000 4.961283 4.120786 3.034469 3.009094 4.079981 4.937425 5.900682 4.614005 4.555335 5.867549 2.821965 4.019147 2.178466 4.284490 2.730470 4.083462 5.377814 4.066925 3.159157 2.372390 4.725189 4.737643 2.684902 3.447553 3.682892 4.332625 3.746559 5.179152 5.244855 6.093086 5.451661 1.091604 1.775577 0.000000 5.813744 5.317142 4.355188 3.877968 4.533137 5.463553 6.726401 5.956694 4.664667 6.181272 4.513343 4.694081 2.156841 4.868088 2.663681 4.144627 5.917155 4.957278 2.483483 2.821556 4.763009 4.491312 3.404631 2.692848 2.418695 3.689640 3.072682 5.478820 5.189457 6.461628 5.775322 1.093209 1.765920 1.768294 0.000000 4.860522 4.300782 3.275758 2.821045 3.611248 4.562820 5.820348 4.980978 3.888603 5.374400 3.525975 1.535658 3.858662 2.474758 4.252963 3.853218 2.750171 2.576430 5.324569 4.312421 4.619252 4.276405 2.462680 4.748740 5.744478 4.642876 4.973957 2.476490 3.456784 2.667578 2.735411 4.834637 5.104268 4.740186 5.798119 0.000000 4.961781 4.118881 3.032956 3.010845 4.083230 4.940062 5.900842 4.610014 4.559398 5.870958 2.816767 2.178725 4.019614 2.730261 4.283042 4.082753 3.159781 2.371462 5.376338 4.063180 4.723890 4.737683 2.685862 5.180411 6.093553 5.245895 5.455021 3.447712 4.332607 3.683065 3.746771 4.740999 5.078838 4.401882 5.714020 1.091710 0.000000 4.079428 3.712970 2.985395 2.597666 3.085011 3.800557 4.967364 4.430765 3.469346 4.556419 3.598797 2.194410 4.259424 3.453191 4.964664 4.716327 3.731119 3.625676 6.002625 5.085475 5.576398 5.015715 2.789436 4.987293 6.042626 4.932877 4.973507 2.721871 3.756526 2.996486 2.525418 5.103926 5.141650 5.077082 6.131862 1.092600 1.775616 0.000000 5.811702 5.312675 4.351819 3.878117 4.535089 5.464367 6.723824 5.949975 4.668306 6.183232 4.507588 2.156828 4.694091 2.663433 4.867388 4.144675 2.483924 2.820067 5.916837 4.954668 4.762763 4.492109 3.404815 5.479232 6.461504 5.189816 5.777305 2.692944 3.689453 2.418795 3.073445 5.798214 6.132071 5.713652 6.706530 1.093204 1.768130 1.765872 0.000000 4.214930 2.829866 2.493874 3.801047 4.906365 5.077630 4.820992 2.423512 5.880325 6.133147 1.340527 5.113100 5.122186 5.717461 5.723861 6.463934 6.543270 5.099746 6.552827 5.105655 7.073941 7.264087 4.331749 6.448772 7.083537 7.101655 6.428909 6.438304 7.095694 7.069426 6.416302 4.607015 4.574760 3.786734 5.505831 4.588095 3.766956 4.553022 5.484348 0.000000 4.994206 3.771581 2.578814 3.149294 4.537218 5.297744 5.910101 3.987771 5.227359 6.368558 1.328246 3.539159 3.532953 3.726126 3.719057 4.361384 4.625201 3.018972 4.614991 3.008991 4.873649 5.267204 2.884478 5.038739 5.635800 5.566243 5.361529 5.043969 5.568868 5.644090 5.365269 3.411467 3.875077 2.572748 4.262598 3.422957 2.587168 3.884699 4.276003 2.236102 0.000000 0.5310241 0.3420269 0.2982689 1 -864.249841044 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 3.54D-14 1.00D-09 XBig12= 9.07D+01 4.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 8.23D+00 3.04D-01. 123 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 2.32D-01 8.43D-02. 123 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.05D-03 5.76D-03. 123 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 1.68D-05 4.35D-04. 123 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 1.08D-07 2.36D-05. 122 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 6.64D-10 1.68D-06. 38 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 3.60D-12 1.48D-07. 3 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 2.10D-14 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 901 with 126 vectors. Isotropic polarizability for W= 0.000000 214.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.391512 -0.376376 -0.346191 -0.333719 -0.285203 0.009913 0.038797 0.044033 0.046304 0.051458 1.431573 1.493193 1.152196 1.228339 1.904915 1.340888 0.148892 1.009306 0.135636 0.135537 8.606293486113D+02 PT393691.200S 2021-04-23T18:37:50.000 -10.32416 -10.30266 -10.30123 -10.29531 -10.29219 -10.28556 -10.27270 -10.27036 -10.27028 -10.26566 -10.26545 -10.26498 -10.26494 -6.95481 -1.33826 -1.30552 -1.03778 -0.96429 -0.90977 -0.90346 -0.86052 -0.84647 -0.82242 -0.78768 -0.77790 -0.76921 -0.72232 -0.71441 -0.68759 -0.67116 -0.66660 -0.63669 -0.61905 -0.59756 -0.58435 -0.58141 -0.56332 -0.55948 -0.55933 -0.54894 -0.53185 -0.52962 -0.51828 -0.51018 -0.50383 -0.50367 -0.50019 -0.49267 -0.48730 -0.47605 -0.47214 -0.46307 -0.45895 -0.44581 -0.44562 -0.44114 -0.43803 -0.42506 -0.42301 -0.40459 -0.39835 -0.39151 -0.37638 -0.34619 -0.33372 -0.28520 0.00991 0.03880 0.04403 0.04630 0.05146 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6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 41 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10438 0.88468 0.22770 0.23331 0.18015 0.75343 0.51720 0.52405 0.44994 0.45329 0.20249 0.21220 0.34415 0.29728 -0.04063 0.06124 0.00903 0.00505 0.00809 0.00880 0.01687 0.01932 1.10446 0.88464 0.22787 0.23335 0.17313 0.75971 0.51564 0.52702 0.43240 0.45699 0.21553 0.24850 0.31838 -0.16966 0.03593 0.06657 0.01360 0.00744 0.00936 0.00689 0.01716 0.01925 1.10437 0.88470 0.22562 0.23192 0.18206 0.74697 0.53104 0.52347 0.46052 0.49957 0.23750 0.15095 0.36594 -0.05027 0.29557 -0.09233 0.05525 0.00440 0.00503 0.01122 0.01718 0.01585 1.10457 0.88455 0.22443 0.21850 0.17762 0.75745 0.51339 0.50770 0.43779 0.43966 0.21245 0.12138 0.32148 0.01329 -0.13253 0.04021 -0.03535 0.00828 0.01372 0.01476 0.03564 0.02910 1.10440 0.88452 0.22708 0.23323 0.18144 0.75464 0.51140 0.52314 0.44852 0.45593 0.19716 0.23761 0.33719 -0.22471 0.05839 0.10597 0.03061 0.00659 0.00834 0.00687 0.01664 0.01723 1.10445 0.88463 0.22300 0.23991 0.17335 0.75894 0.50961 0.53550 0.43469 0.46176 0.28384 0.15551 0.33619 0.13013 0.13033 0.06737 0.04199 0.00459 0.00618 0.01231 0.02055 0.01595 0.27212 0.49333 0.02431 -0.03511 0.00662 0.01132 0.00658 0.27269 0.48518 0.02186 -0.05044 0.00698 0.01247 0.00528 0.27412 0.47687 0.04554 -0.01523 0.00656 0.01315 0.00578 0.27230 0.49182 0.01786 -0.06577 0.01322 0.00429 0.00675 1.13274 0.85393 0.19714 0.17234 0.09145 0.65192 0.36441 0.30795 0.21729 0.27295 0.04919 0.03390 0.08217 -0.06517 0.00381 -0.01352 0.01159 0.02562 0.03407 0.05542 0.09928 0.08985 1.10461 0.88498 0.20965 0.21068 0.18398 0.73465 0.51137 0.50853 0.46068 0.47931 0.25833 0.28019 0.21653 -0.10941 0.08474 0.07316 0.22591 0.02450 0.01898 0.02166 0.01530 0.02310 1.10461 0.88498 0.20597 0.20209 0.19625 0.73466 0.50139 0.49373 0.48545 0.47940 0.25965 0.25301 0.24256 -0.10688 0.20137 0.09138 0.08916 0.01333 0.02421 0.02817 0.01412 0.02371 1.10432 0.88487 0.21374 0.21320 0.21218 0.73689 0.51027 0.51172 0.50463 0.47160 0.27897 0.26845 0.30551 -0.07030 -0.00324 -0.01128 -0.02905 0.01091 0.00963 0.01338 0.00709 0.01706 1.10432 0.88487 0.21026 0.21447 0.21440 0.73686 0.50270 0.51187 0.51207 0.47193 0.28846 0.30182 0.26281 -0.06865 -0.00749 0.01422 -0.05020 0.00949 0.01080 0.01667 0.00587 0.01526 1.10429 0.88496 0.21670 0.21293 0.21079 0.73164 0.51313 0.50868 0.51131 0.47415 0.34128 0.29088 0.22892 0.22325 0.03794 -0.00610 -0.00757 0.01207 0.01066 0.01468 0.00413 0.01777 0.27445 0.47718 0.05522 -0.00579 0.00539 0.00594 0.01009 0.27395 0.47285 0.05247 0.01582 0.00942 0.00721 0.00468 0.27446 0.47717 0.05532 -0.00581 0.00526 0.00801 0.00815 0.27394 0.47273 0.05257 0.01592 0.00925 0.00736 0.00470 0.27352 0.48484 0.03078 -0.05659 0.00899 0.00717 0.00584 0.27434 0.48114 0.06885 0.01852 0.00954 0.00747 0.00505 1.09529 0.89598 0.31685 0.24579 0.23500 0.82417 0.69478 0.57012 0.55499 0.72940 0.55252 0.37360 0.35842 -0.66838 -0.08288 -0.14950 -0.16723 0.00625 0.00541 0.00882 0.00339 0.00572 1.10429 0.88477 0.21576 0.21512 0.21490 0.73736 0.50888 0.50737 0.50688 0.46583 0.30161 0.31549 0.32261 0.11289 0.03017 -0.03664 -0.02720 0.00261 0.01204 0.01280 0.00277 0.01332 0.27189 0.47882 0.04883 -0.01022 0.00632 0.00717 0.00877 0.27378 0.48176 0.06857 0.02579 0.00689 0.00825 0.00835 0.27281 0.47665 0.06122 0.00941 0.00851 0.00775 0.00671 1.10429 0.88477 0.21167 0.21628 0.21785 0.73736 0.50306 0.50925 0.51082 0.46574 0.26907 0.31692 0.35356 0.11338 0.02130 -0.02924 -0.02549 0.00897 0.00505 0.01017 0.00817 0.01118 0.27377 0.48184 0.06826 0.02572 0.00490 0.01043 0.00816 0.27190 0.47886 0.04886 -0.01020 0.00513 0.00560 0.01153 0.27280 0.47663 0.06132 0.00949 0.00900 0.00796 0.00602 1.10429 0.88481 0.21547 0.21622 0.21403 0.73578 0.50857 0.51079 0.50586 0.49444 0.33167 0.31224 0.31471 0.05071 0.01608 -0.00109 -0.05391 0.00375 0.01134 0.01362 0.00201 0.01380 0.27227 0.47336 0.04360 0.01898 0.00815 0.00766 0.00661 0.27302 0.47341 0.06550 0.01173 0.00859 0.00742 0.00648 0.27201 0.47864 0.04602 -0.01214 0.00650 0.00747 0.00816 1.10429 0.88481 0.21913 0.21343 0.21313 0.73581 0.51538 0.50635 0.50341 0.49448 0.35411 0.27782 0.32644 0.05147 -0.02153 -0.00933 -0.00844 0.01130 0.00358 0.01003 0.00429 0.01533 0.27301 0.47377 0.06545 0.01114 0.01100 0.00668 0.00478 0.27227 0.47324 0.04351 0.01891 0.00909 0.00784 0.00550 0.27201 0.47864 0.04600 -0.01212 0.00530 0.00563 0.01119 1.07783 0.91682 0.40901 0.37085 0.40107 1.07533 0.81321 0.76197 0.79822 0.88214 0.59650 0.45979 0.62220 -0.21586 0.02102 0.01779 0.02105 0.00056 0.00015 0.00079 0.00133 0.00130 1.07783 0.91679 0.39410 0.39448 0.39219 1.07593 0.79283 0.79511 0.78591 0.88578 0.54489 0.52614 0.59358 -0.26099 0.00287 0.00981 0.01277 0.00055 0.00063 0.00084 0.00083 0.00153 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 C C C C C C H H H H B C C C C C H H H H H H N C H H H C H H H C H H H C H H H F F -0.472026 -0.104152 -0.406531 0.091910 -0.122214 -0.530780 0.220817 0.245981 0.193217 0.259524 0.331673 -0.421427 -0.422309 -0.160573 -0.162807 -0.536469 0.177524 0.163615 0.177444 0.163530 0.245444 0.135094 0.591490 -0.423635 0.188425 0.126602 0.156924 -0.424129 0.126924 0.188325 0.156771 -0.405175 0.169367 0.153850 0.193346 -0.405277 0.154176 0.169655 0.193349 -0.033081 0.055607 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 23 24 28 32 36 40 41 C C C C C C B C C C C C N C C C C F F -0.251209 0.141829 -0.406531 0.091910 0.071004 -0.271256 0.331673 -0.421427 -0.422309 0.180566 0.178166 -0.155931 0.591490 0.048316 0.047892 0.111388 0.111903 -0.033081 0.055607 0.00000 214.759 10.804 238.010 -15.640 -12.950 190.337 216.416 -0.031 221.848 -17.179 -6.830 184.257 -0.6769 -0.0004 0.0004 0.0007 4.7672 9.7588 26.3490 52.8457 72.6914 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 26.3247 52.8409 72.6883 94.1607 118.5120 127.6383 144.1367 187.6467 208.6043 226.6096 265.6461 273.3976 303.8622 309.4809 313.3440 318.5282 327.6406 343.4068 345.3258 361.4190 407.2280 413.4030 433.3434 448.3057 464.9098 482.5705 499.1074 534.1933 555.8875 582.9079 587.2988 616.1198 669.2239 672.1955 732.2270 771.1473 798.2781 801.7871 828.6880 880.0504 890.6317 925.5065 930.2577 930.5388 932.7170 954.9383 976.9940 996.3187 1004.5610 1015.8244 1017.5936 1035.4096 1058.6126 1070.9426 1081.8708 1088.3834 1092.0005 1113.0844 1147.2941 1178.5416 1191.7563 1214.0320 1226.4108 1242.7902 1262.6610 1264.8843 1269.4677 1284.4499 1294.8962 1318.2447 1332.2139 1338.4968 1356.2045 1377.2337 1395.5244 1397.4664 1401.2876 1406.1551 1418.9205 1426.8984 1476.2629 1480.9892 1483.9510 1485.4870 1491.8849 1494.5234 1499.9408 1505.9160 1506.7075 1513.2481 1519.2054 1524.1790 1533.2554 1636.6175 1665.4556 3042.4437 3042.6330 3048.2986 3049.1218 3050.6373 3055.3956 3059.2131 3085.4378 3090.2579 3098.4809 3120.6102 3122.0025 3126.1869 3128.0181 3139.5950 3142.1493 3149.6458 3166.7367 3188.4603 3199.1887 3214.1069 3232.8615 10.6669 3.4106 4.9456 4.4538 5.6453 3.3958 2.4707 1.2614 4.6569 4.8066 1.2718 2.7275 1.3317 2.6770 2.1676 2.1600 1.3649 2.9083 2.5400 2.0804 2.7961 2.4107 2.4225 3.7573 3.1070 2.5176 2.9939 2.9962 6.8957 2.9051 2.5624 5.0081 4.9449 5.5591 5.0600 2.6663 1.5117 2.6285 3.0105 1.5312 2.1854 1.4315 1.5477 1.7271 1.6116 2.7842 1.8260 1.6647 1.3839 1.3299 1.4361 1.3224 7.6100 1.8467 2.3192 1.5776 1.9086 1.4521 1.7232 2.2590 1.1237 2.4640 3.1074 2.1153 1.7959 2.9325 7.6573 1.6425 1.9922 4.6790 3.2039 1.3167 4.3647 1.4713 1.2731 1.4815 1.5296 1.4507 1.2375 1.2632 1.0757 1.0570 1.1430 1.9223 1.0750 1.0616 1.0759 1.0615 1.0876 1.0536 1.0896 1.0780 2.6325 6.1023 5.8871 1.0590 1.0590 1.0622 1.0369 1.0374 1.0401 1.0440 1.0980 1.1040 1.1045 1.0995 1.0996 1.1000 1.0988 1.1026 1.1019 1.1024 1.0974 1.0869 1.0911 1.0973 1.0936 0.0044 0.0056 0.0154 0.0233 0.0467 0.0326 0.0302 0.0262 0.1194 0.1454 0.0529 0.1201 0.0724 0.1511 0.1254 0.1291 0.0863 0.2021 0.1785 0.1601 0.2732 0.2427 0.2680 0.4449 0.3957 0.3454 0.4394 0.5038 1.2555 0.5816 0.5207 1.1201 1.3048 1.4799 1.5984 0.9342 0.5676 0.9956 1.2181 0.6987 1.0214 0.7224 0.7891 0.8811 0.8260 1.4959 1.0269 0.9736 0.8228 0.8085 0.8762 0.8353 5.0247 1.2479 1.5993 1.1011 1.3409 1.0600 1.3364 1.8487 0.9403 2.1397 2.7537 1.9249 1.6870 2.7643 7.2706 1.5966 1.9681 4.7907 3.3502 1.3899 4.7300 1.6442 1.4608 1.7046 1.7696 1.6901 1.4679 1.5153 1.3813 1.3659 1.4830 2.4992 1.4097 1.3971 1.4262 1.4183 1.4547 1.4215 1.4817 1.4755 3.6463 9.6303 9.6209 5.7753 5.7762 5.8155 5.6800 5.6881 5.7206 5.7568 6.1589 6.2119 6.2476 6.3085 6.3144 6.3339 6.3346 6.4033 6.4100 6.4433 6.4837 6.5103 6.5795 6.6786 6.7341 0.0019 0.5892 0.8154 0.0567 0.5994 0.0146 0.1398 0.0055 2.1015 0.6147 0.0942 1.3857 0.2625 0.1384 0.5455 0.0832 0.3023 1.4354 1.1972 0.3952 2.9143 0.1882 1.8227 1.5788 0.3909 1.2639 0.4696 3.1971 40.5657 13.5210 1.7574 1.6454 0.1886 85.5616 0.6046 11.0611 22.6802 0.3774 1.7999 0.1425 0.3804 0.0019 0.1599 2.8681 1.3024 7.6211 4.8059 12.0550 0.2159 1.4751 2.7611 0.0042 79.4491 7.3279 14.3753 3.6851 24.0689 6.2948 15.3685 77.1618 3.3475 61.5167 8.5783 1.6811 0.8408 9.5616 338.6228 21.3744 71.2373 24.0561 80.3061 1.7290 526.6552 2.1577 0.8075 14.2662 2.3993 30.9973 37.8614 11.1581 2.7404 1.1513 18.9920 79.1766 13.0849 0.3913 5.5692 5.3208 7.9953 11.5792 2.6663 9.8814 80.7586 37.2321 86.3974 23.8843 22.4156 33.7237 20.2182 30.7790 75.8829 13.9654 54.0323 31.0797 64.2330 3.3900 6.9565 59.7735 111.0007 23.2342 28.0548 24.2618 41.1796 2.6503 8.0034 24.4712 5.6566 -0.03 -0.01 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.05 -0.04 -0.01 -0.09 -0.05 -0.01 -0.11 -0.03 -0.01 -0.07 0.02 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-0.14 0.04 0.12 0.02 0.15 0.18 -0.07 0.01 0.04 0.00 0.00 0.22 0.13 -0.13 -0.01 0.07 -0.20 0.07 0.08 -0.16 -0.09 0.14 -0.11 -0.01 0.06 -0.14 -0.01 0.04 -0.20 -0.10 0.04 -0.21 0.07 0.07 -0.11 -0.01 0.04 0.06 0.09 -0.03 -0.03 0.11 -0.01 -0.11 -0.04 -0.24 -0.07 -0.02 -0.15 -0.01 0.00 -0.00 0.01 0.01 0.05 0.01 0.00 0.02 -0.06 -0.02 -0.13 -0.16 -0.06 -0.37 -0.09 -0.03 -0.21 0.03 0.02 0.09 -0.08 -0.03 -0.17 0.03 0.02 0.09 -0.06 -0.02 0.04 0.08 0.02 -0.02 -0.09 -0.04 -0.04 0.04 0.01 -0.10 -0.04 -0.02 -0.09 -0.14 -0.06 -0.03 -0.11 -0.04 -0.07 0.08 0.02 -0.14 0.02 0.01 -0.14 -0.06 -0.02 -0.14 -0.03 -0.01 -0.05 0.01 0.00 0.03 0.12 0.02 0.03 0.16 0.01 0.01 0.10 0.03 0.06 0.14 0.02 0.06 -0.06 -0.01 0.10 -0.03 -0.02 0.11 -0.09 -0.00 0.11 -0.05 -0.01 0.12 0.15 0.03 -0.06 0.18 0.03 -0.01 0.13 0.04 -0.09 0.18 0.04 -0.09 -0.12 -0.04 0.07 -0.13 -0.06 0.06 -0.12 -0.02 0.11 -0.14 -0.06 0.07 0.03 0.02 0.06 0.08 0.05 0.23 0.06 0.02 0.15 0.07 0.03 0.19 0.01 0.01 0.06 -0.05 -0.01 -0.08 -0.08 -0.02 -0.16 -0.03 -0.01 -0.05 0.10 0.04 0.27 0.13 0.05 0.31 -0.13 -0.04 -0.28 -0.05 -0.02 -0.10 0.02 0.03 0.07 -0.05 0.05 -0.05 0.02 -0.09 -0.05 -0.03 0.05 -0.02 0.02 -0.07 -0.02 0.01 -0.00 0.02 -0.02 0.09 0.00 -0.04 0.04 -0.05 0.04 -0.11 0.00 0.01 -0.07 -0.07 0.01 0.00 0.03 0.02 -0.00 0.06 -0.04 -0.01 -0.08 0.05 -0.13 0.03 0.05 -0.21 0.09 0.07 -0.06 0.09 0.03 -0.16 -0.04 -0.02 0.10 -0.02 -0.01 0.04 0.07 0.03 0.21 0.01 -0.06 0.10 -0.11 0.05 -0.15 -0.11 0.06 -0.17 -0.12 0.04 -0.12 -0.15 0.06 -0.18 -0.09 -0.07 0.08 -0.07 -0.09 0.06 -0.07 -0.09 0.10 -0.09 -0.05 0.10 -0.07 -0.01 0.03 -0.04 0.05 0.06 0.18 -0.06 0.02 0.02 -0.08 0.01 -0.03 -0.08 0.01 -0.01 -0.07 0.01 0.03 -0.05 0.04 0.08 -0.04 0.03 0.08 -0.07 0.02 0.01 -0.09 0.00 -0.06 -0.03 0.05 0.11 -0.02 0.03 0.12 -0.07 0.14 -0.02 0.06 -0.08 -0.03 0.05 -0.07 0.01 0.05 -0.05 0.01 0.03 -0.06 -0.01 -0.01 -0.05 0.02 0.06 -0.06 -0.00 0.08 -0.02 0.03 0.06 -0.08 -0.00 0.02 -0.06 -0.05 -0.04 0.01 0.03 -0.04 -0.10 0.05 -0.03 -0.02 0.02 0.09 -0.08 0.07 0.13 0.01 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Gaussian 16 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 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 0 242.97500639999993 AuxInfo=1/0/N:24,32,28,36,1,6,16,2,5,15,14,3,4,13,12,11,40,41,23/E:(1,2,3,4)(10,11)(14,15)(17,18)/CRV:5.3,6.3,8.3,9.3,12.3,13.3/rA:41nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNCHHHCHHHCHHHCHHHFF/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s24;s24;s24;s12;s28;s28;s28;s13;s32;s32;s32;s12;s36;s36;s36;s11;s11;/rC:-.6402,1.0367,.987;.6383,.967,.4544;1.3086,2.1117,-.0013;.6638,3.3642,.0844;-.6239,3.4171,.6229;-1.2705,2.2708,1.0696;-1.139,.139,1.3333;1.133,.0045,.388;-1.1282,4.3713,.6932;-2.2706,2.3457,1.4829;2.7331,1.8987,-.574;.8901,5.0704,-1.6908;1.8911,5.4288,.6729;1.9905,5.9979,-2.2336;2.9473,6.3388,.0236;2.4444,7.0439,-1.2269;1.6248,6.4703,-3.1508;2.8523,5.3789,-2.5062;3.2883,7.0626,.7706;3.8087,5.7188,-.2479;3.2429,7.6551,-1.6577;1.6266,7.7314,-.9842;1.3291,4.5384,-.3751;.8513,6.2909,1.423;1.3555,6.8821,2.1933;.3258,6.9851,.7678;.1108,5.6661,1.9264;-.4607,5.8199,-1.6725;-.4424,6.7088,-1.0427;-.7142,6.1402,-2.6875;-1.2668,5.17,-1.3262;2.6111,4.5751,1.727;1.9186,3.9401,2.2847;3.371,3.9433,1.2634;3.109,5.2349,2.4424;.745,3.9071,-2.6827;1.673,3.3362,-2.7521;-.0651,3.2285,-2.4052;.5194,4.3084,-3.6742;3.2398,.6583,-.6157;3.5531,2.8296,-1.0486; NProcShared=64 Mem=60GB OldChk=TMP_F.chk Chk=TMP_F_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 TMP_F_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_F_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 9 No pseudopotential on this center. 41 9 No pseudopotential on this center. 41 41 41 1.00e+00 60 F 0.000000 1.386694 0.000000 2.435169 1.402638 0.000000 2.816454 2.425763 1.411346 0.000000 2.408127 2.761201 2.414087 1.396685 0.000000 1.388203 2.391982 2.797049 2.430515 1.389811 0.000000 1.083814 2.148679 3.415202 3.900264 3.393518 2.152083 0.000000 2.137356 1.084238 2.150087 3.405918 3.845439 3.373013 2.464477 0.000000 3.382911 3.842730 3.394942 2.143779 1.081578 2.138697 4.280463 4.926961 0.000000 2.148910 3.379381 3.881756 3.406403 2.144553 1.084767 2.484476 4.273706 2.455947 0.000000 3.815617 2.512795 1.550072 2.619837 3.873930 4.343789 4.661326 2.659701 4.756998 5.428434 0.000000 5.077769 4.637206 3.432720 2.472636 3.221667 4.486198 6.130418 5.481297 3.200919 5.242772 3.834569 0.000000 5.079010 4.639491 3.434641 2.472840 3.220924 4.486152 6.131853 5.484405 3.199141 5.242210 3.837352 2.591878 0.000000 6.473523 5.862070 4.533260 3.750963 4.653534 5.952850 7.539481 6.597671 4.575846 6.731118 4.484302 1.538092 2.963410 0.000000 6.473852 5.862926 4.533707 3.750519 4.652841 5.952516 7.539990 6.599116 4.574810 6.730579 4.485282 2.963173 1.537976 2.475250 0.000000 7.106558 6.558829 5.207585 4.293074 5.098065 6.469707 8.189883 7.340417 4.857280 7.186622 5.194519 2.554592 2.554260 1.521109 1.521143 0.000000 7.195552 6.652612 5.386700 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13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 41 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10438 0.88468 0.22770 0.23331 0.18015 0.75343 0.51720 0.52405 0.44994 0.45329 0.20249 0.21220 0.34415 0.29728 -0.04063 0.06124 0.00903 0.00505 0.00809 0.00880 0.01687 0.01932 1.10446 0.88464 0.22787 0.23335 0.17313 0.75971 0.51564 0.52702 0.43240 0.45699 0.21553 0.24850 0.31838 -0.16966 0.03593 0.06657 0.01360 0.00744 0.00936 0.00689 0.01716 0.01925 1.10437 0.88470 0.22562 0.23192 0.18206 0.74697 0.53104 0.52347 0.46052 0.49957 0.23750 0.15095 0.36594 -0.05027 0.29557 -0.09233 0.05525 0.00440 0.00503 0.01122 0.01718 0.01585 1.10457 0.88455 0.22443 0.21850 0.17762 0.75745 0.51339 0.50770 0.43779 0.43966 0.21245 0.12138 0.32148 0.01329 -0.13253 0.04021 -0.03535 0.00828 0.01372 0.01476 0.03564 0.02910 1.10440 0.88452 0.22708 0.23323 0.18145 0.75464 0.51140 0.52314 0.44852 0.45593 0.19716 0.23761 0.33719 -0.22471 0.05839 0.10597 0.03061 0.00659 0.00834 0.00687 0.01664 0.01723 1.10445 0.88463 0.22300 0.23991 0.17335 0.75894 0.50961 0.53550 0.43469 0.46176 0.28384 0.15551 0.33619 0.13013 0.13033 0.06737 0.04199 0.00459 0.00618 0.01231 0.02055 0.01595 0.27212 0.49333 0.02431 -0.03511 0.00662 0.01132 0.00658 0.27269 0.48518 0.02186 -0.05044 0.00698 0.01247 0.00528 0.27412 0.47687 0.04554 -0.01523 0.00656 0.01315 0.00578 0.27230 0.49182 0.01786 -0.06577 0.01322 0.00429 0.00675 1.13274 0.85393 0.19714 0.17234 0.09145 0.65192 0.36441 0.30795 0.21729 0.27295 0.04919 0.03390 0.08217 -0.06517 0.00381 -0.01352 0.01159 0.02562 0.03407 0.05542 0.09928 0.08985 1.10461 0.88498 0.20965 0.21068 0.18398 0.73465 0.51137 0.50853 0.46068 0.47931 0.25833 0.28019 0.21653 -0.10941 0.08474 0.07316 0.22591 0.02450 0.01898 0.02166 0.01530 0.02310 1.10461 0.88498 0.20597 0.20209 0.19625 0.73466 0.50139 0.49373 0.48545 0.47940 0.25965 0.25301 0.24256 -0.10688 0.20137 0.09138 0.08916 0.01333 0.02421 0.02817 0.01412 0.02371 1.10432 0.88487 0.21374 0.21320 0.21218 0.73689 0.51027 0.51172 0.50463 0.47160 0.27897 0.26845 0.30551 -0.07030 -0.00324 -0.01128 -0.02905 0.01091 0.00963 0.01338 0.00709 0.01706 1.10432 0.88487 0.21026 0.21447 0.21440 0.73686 0.50270 0.51187 0.51207 0.47193 0.28846 0.30182 0.26281 -0.06865 -0.00749 0.01422 -0.05020 0.00949 0.01080 0.01667 0.00587 0.01526 1.10429 0.88496 0.21670 0.21293 0.21079 0.73164 0.51313 0.50868 0.51131 0.47415 0.34128 0.29088 0.22892 0.22325 0.03794 -0.00610 -0.00757 0.01207 0.01066 0.01468 0.00413 0.01777 0.27445 0.47718 0.05522 -0.00579 0.00539 0.00594 0.01009 0.27395 0.47285 0.05247 0.01582 0.00942 0.00721 0.00468 0.27446 0.47717 0.05532 -0.00581 0.00526 0.00801 0.00815 0.27394 0.47273 0.05257 0.01592 0.00925 0.00736 0.00470 0.27352 0.48484 0.03078 -0.05659 0.00899 0.00717 0.00584 0.27434 0.48114 0.06885 0.01852 0.00954 0.00747 0.00505 1.09529 0.89598 0.31685 0.24579 0.23500 0.82417 0.69478 0.57012 0.55499 0.72940 0.55252 0.37360 0.35842 -0.66838 -0.08288 -0.14950 -0.16723 0.00625 0.00541 0.00882 0.00339 0.00572 1.10429 0.88477 0.21576 0.21512 0.21490 0.73736 0.50888 0.50737 0.50688 0.46583 0.30161 0.31549 0.32261 0.11289 0.03017 -0.03664 -0.02720 0.00261 0.01204 0.01280 0.00277 0.01332 0.27189 0.47882 0.04883 -0.01022 0.00632 0.00717 0.00877 0.27378 0.48176 0.06857 0.02579 0.00689 0.00825 0.00835 0.27281 0.47665 0.06122 0.00941 0.00851 0.00775 0.00671 1.10429 0.88477 0.21167 0.21628 0.21785 0.73736 0.50306 0.50925 0.51082 0.46574 0.26907 0.31692 0.35356 0.11338 0.02130 -0.02924 -0.02549 0.00897 0.00505 0.01017 0.00817 0.01118 0.27377 0.48184 0.06826 0.02572 0.00490 0.01043 0.00816 0.27190 0.47886 0.04886 -0.01020 0.00513 0.00560 0.01153 0.27280 0.47663 0.06132 0.00949 0.00900 0.00796 0.00602 1.10429 0.88481 0.21547 0.21622 0.21403 0.73578 0.50857 0.51079 0.50586 0.49444 0.33167 0.31224 0.31471 0.05071 0.01608 -0.00109 -0.05391 0.00375 0.01134 0.01362 0.00201 0.01380 0.27227 0.47336 0.04360 0.01898 0.00815 0.00766 0.00661 0.27302 0.47341 0.06550 0.01173 0.00859 0.00742 0.00648 0.27201 0.47864 0.04602 -0.01214 0.00650 0.00747 0.00816 1.10429 0.88481 0.21913 0.21343 0.21313 0.73581 0.51538 0.50635 0.50341 0.49448 0.35411 0.27782 0.32644 0.05147 -0.02153 -0.00933 -0.00844 0.01130 0.00358 0.01003 0.00429 0.01533 0.27301 0.47377 0.06545 0.01114 0.01100 0.00668 0.00478 0.27227 0.47324 0.04351 0.01891 0.00909 0.00784 0.00550 0.27201 0.47864 0.04600 -0.01212 0.00530 0.00563 0.01119 1.07783 0.91682 0.40901 0.37085 0.40107 1.07533 0.81321 0.76197 0.79822 0.88214 0.59650 0.45979 0.62220 -0.21586 0.02102 0.01779 0.02105 0.00056 0.00015 0.00079 0.00133 0.00130 1.07783 0.91679 0.39410 0.39448 0.39219 1.07593 0.79283 0.79511 0.78591 0.88578 0.54489 0.52614 0.59358 -0.26099 0.00287 0.00981 0.01277 0.00055 0.00063 0.00084 0.00083 0.00153 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 C C C C C C H H H H B C C C C C H H H H H H N C H H H C H H H C H H H C H H H F F -0.472026 -0.104152 -0.406531 0.091910 -0.122214 -0.530780 0.220817 0.245981 0.193217 0.259524 0.331673 -0.421427 -0.422309 -0.160573 -0.162807 -0.536469 0.177524 0.163615 0.177444 0.163530 0.245444 0.135094 0.591490 -0.423635 0.188425 0.126602 0.156924 -0.424129 0.126924 0.188325 0.156771 -0.405175 0.169367 0.153850 0.193346 -0.405277 0.154176 0.169655 0.193349 -0.033081 0.055607 -0.00000 alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.391512 -0.376376 -0.346191 -0.333719 -0.285203 0.009913 0.038797 0.044033 0.046304 0.051458 1.431573 1.493193 1.152196 1.228339 1.904915 1.340888 0.148892 1.009306 0.135636 0.135537 8.606293489923D+02 -2.4404 1.2861 0.8399 2.8836 -121.2354 -103.3284 -114.1589 -1.6155 0.9802 0.0789 -8.3278 9.5792 -1.2514 -1.6155 0.9802 0.0789 -472.6326 -1310.0783 82.6830 -136.4501 -464.6211 49.2887 -145.7148 -453.8149 28.8502 3.8710 -2766.2354 -13602.8348 -1421.1307 -1956.5505 243.5929 -1791.1322 544.7920 204.3281 527.7127 -2762.7694 -675.8605 -2522.9359 234.8469 89.4388 -626.3565 GINC-IRENE3537 ZOUBRITL 2021-04-23T00:00:00.000 0 TMP_F_NBO 0 1 Version=ES64L-G16RevC.01 HF=-864.249841 RMSD=3.174e-09 Dipole=-0.9601226,0.5060099,0.3304328 Quadrupole=-6.1915189,7.1218765,-0.9303575,-1.2010949,0.7287639,0.058689 PG=C01 [X(C15H22B1F2N1)] 0 -0.6401572702 1.0366650183 0.9870078557 0 0.638262119 0.9669756238 0.454365526 0 1.3085569029 2.1117172228 -0.0013361194 0 0.6637647062 3.364228904 0.0844288679 0 -0.6238506372 3.4170552452 0.6229308231 0 -1.2704513401 2.2707698363 1.0695982126 0 -1.1390060726 0.1389522952 1.3332950743 0 1.1330071923 0.0044797732 0.38803223 0 -1.1281596099 4.3712772632 0.6932373587 0 -2.2705792022 2.3457078393 1.4829352084 0 2.733111015 1.8987041239 -0.5740446534 0 0.8900638109 5.0704323107 -1.6908427883 0 1.8910807666 5.4287636072 0.6729248808 0 1.9904953073 5.99788563 -2.23362172 0 2.947287019 6.3388252122 0.0236275131 0 2.4443963282 7.043941156 -1.2268878673 0 1.6247749549 6.4703393036 -3.150773427 0 2.8523007022 5.378853737 -2.5061524332 0 3.2882947937 7.0626307656 0.7705795474 0 3.8086954954 5.7188122689 -0.2478739903 0 3.2428805518 7.6550793817 -1.6577443171 0 1.6265801221 7.731413588 -0.9842198552 0 1.3290592553 4.5384337153 -0.3750942078 0 0.8513407301 6.2908724208 1.422987865 0 1.3555306846 6.8820942259 2.1933102476 0 0.325850482 6.9851080572 0.767842164 0 0.110841356 5.6661439756 1.9263885885 0 -0.460703892 5.8198521585 -1.6725037932 0 -0.4423900716 6.7087942677 -1.0426547947 0 -0.7141912413 6.1401530614 -2.6875412094 0 -1.2668138487 5.1699571017 -1.3261867899 0 2.611080239 4.5750825091 1.7269747944 0 1.9185645314 3.9401302082 2.2847137052 0 3.371033771 3.9432534221 1.2634423043 0 3.1090323494 5.2348893616 2.4423798617 0 0.7450117784 3.9070667041 -2.6827029714 0 1.6729684415 3.3361799043 -2.7521026273 0 -0.0650950313 3.2284735021 -2.4051905468 0 0.5193819177 4.3083997311 -3.6742259105 0 3.2397578757 0.6583073243 -0.6157206466 0 3.5531271575 2.8296072131 -1.0486279499