Gaussian 16 GINC-IRENE4173 PENASFRA me_dibenzofuran ES64L-G16RevC.02 24-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 232.98829999999992 0 1 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;/rC:2.3786,2.1462,.2815;2.1483,2.5508,-1.009;2.0266,3.1748,1.2585;1.4692,3.8842,-.9168;1.3509,4.164,.4211;.9984,4.7269,-1.9162;.6486,5.2899,.8485;.3154,5.8906,-1.5127;1.1445,4.4983,-2.9512;.1267,6.1626,-.1323;-.0641,6.5692,-2.2478;-.413,7.0364,.1677;2.4941,1.7904,-2.1193;2.3383,2.1545,-3.1134;3.0515,.5186,-1.8844;3.3335,-.1018,-2.7093;3.2363,.0572,-.5547;2.8955,.8783,.5433;3.639,-.9192,-.3827;3.1106,.3539,2.0929;.4621,5.5651,2.2804;4.5316,.6544,2.8758;4.3487,1.2941,3.7138;4.9531,-.2681,3.2166;5.2144,1.1322,2.2047;1.9047,-.4711,2.8595;2.2715,-1.4244,3.1782;1.5759,.0874,3.7109;1.0847,-.6112,2.1866;1.1114,6.8385,2.6232;.4788,7.6511,2.3324;1.2817,6.8792,3.6788;2.0463,6.9123,2.108;-.9746,5.6514,2.5797;-1.121,5.614,3.639;-1.3637,6.5721,2.1981;-1.4846,4.8308,2.12; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_dibenzofuran.log nprocshared=128 mem=30GB chk=me_dibenzofuran.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 me_dibenzofuran 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 35 36 37 1.3719 1.4616 1.3941 1.4992 1.3895 1.4616 1.3719 1.3895 1.3941 1.4083 1.07 1.4128 1.47 1.4196 1.07 1.07 1.07 1.4083 1.07 1.4196 1.4128 1.07 1.65 1.65 1.65 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 30 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 112.3859 120.4706 127.1434 106.2866 123.2647 130.44 101.8061 106.2866 130.44 123.2647 112.3859 127.1434 120.4706 117.3492 121.3262 121.3238 118.1737 120.9138 120.9118 120.091 119.9542 119.9546 120.5048 119.7473 119.7477 121.3262 117.3492 121.3238 119.9542 120.091 119.9546 120.5048 119.7477 119.7473 118.1737 120.9138 120.9118 120.0 120.0 120.0 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 7 7 7 30 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 30 34 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 35 36 37 35 36 37 -5.8677 175.1011 174.243 -4.7882 8.9519 -171.1678 3.197 -177.1138 -176.6746 3.0146 0.0 -178.9356 178.9356 0.0 -177.3326 2.9781 3.8893 -175.8 -8.9519 171.1678 5.8677 -174.243 -175.1011 4.7882 175.8 -3.8893 -2.9781 177.3326 176.6746 -3.0146 -3.197 177.1138 -0.2128 179.9574 179.4765 -0.3533 0.1182 -179.7429 179.8074 -0.0537 117.8074 -122.1926 -61.8732 58.1268 1.5726 -178.5664 -178.5976 1.2634 -179.9574 0.2128 0.3533 -179.4765 -1.5726 178.5664 178.5976 -1.2634 -0.1182 -179.8074 179.7429 0.0537 -88.9096 91.0904 90.771 -89.229 115.8968 -124.1032 -4.1032 -64.1032 55.8968 175.8968 122.684 -117.316 2.684 -57.316 62.684 -177.316 79.716 -160.284 -40.284 -40.284 79.716 -160.284 166.4216 -73.5784 46.4216 -73.5784 46.4216 166.4216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00150 0.00277 0.00571 0.00731 0.01058 0.01380 0.01495 0.01541 0.01716 0.01806 0.01846 0.01877 0.01889 0.01908 0.01919 0.01956 0.01991 0.02050 0.02088 0.02113 0.02118 0.02150 0.02198 0.02363 0.03135 0.04362 0.04724 0.06107 0.06687 0.07065 0.07181 0.07540 0.07564 0.11073 0.13061 0.14609 0.15145 0.15655 0.15842 0.15860 0.15963 0.15993 0.16001 0.16004 0.16022 0.16036 0.16061 0.16074 0.16106 0.16157 0.16353 0.19451 0.20230 0.21109 0.21296 0.21665 0.21958 0.22215 0.22708 0.23282 0.23671 0.24364 0.24921 0.25019 0.25535 0.26581 0.31226 0.32389 0.33011 0.34873 0.35652 0.35693 0.36328 0.36602 0.36865 0.37026 0.37073 0.37196 0.37203 0.37228 0.37230 0.37232 0.37233 0.37237 0.37242 0.37294 0.37350 0.37390 0.37735 0.38210 0.38981 0.40138 0.40413 0.42011 0.42450 0.43216 0.43695 0.44771 0.45255 0.46764 0.46977 0.49395 0.50823 0.55056 -4.09882496e-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 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 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 2.64356 2.58109 2.64173 2.74063 2.62937 2.58944 2.63070 2.63769 2.65039 2.61292 2.04706 2.64357 2.64481 2.64759 2.04879 2.04480 2.04903 2.62313 2.04822 2.63925 2.65342 2.04953 2.96836 2.97425 2.97524 2.75727 2.73880 2.07622 2.06593 2.06792 2.07884 2.06981 2.06360 2.08097 2.06360 2.05418 2.06268 2.08320 2.06257 1.93126 2.17490 2.17684 1.84936 2.08358 2.35023 1.86508 1.83426 2.34823 2.10009 1.94478 2.17697 2.16101 2.04681 2.11682 2.11951 1.99761 2.12173 2.16287 2.12400 2.09090 2.06827 2.13679 2.08256 2.06384 2.10832 2.06454 2.11031 2.09073 2.10640 2.08603 2.15216 2.06185 2.06910 1.98460 2.17761 2.12035 2.10917 2.10461 2.06909 2.03318 2.03703 1.96106 1.89217 1.97594 1.96480 1.88040 1.83705 1.90632 1.87750 1.93187 2.03177 1.83682 1.87803 1.89708 1.94784 1.90145 1.93266 1.89274 1.90171 1.88601 1.89304 1.97373 1.92623 1.88442 1.88579 1.89828 0.00263 -3.13453 3.12440 -0.01276 -0.00607 -3.12781 0.00091 3.10518 3.11993 -0.05899 0.00178 -3.10106 3.13794 0.03510 -3.13604 0.00880 0.01154 -3.12680 0.00735 3.11867 -0.00565 -3.11730 3.10394 -0.00771 3.09849 -0.03314 0.00024 -3.13138 -3.10199 -0.00607 0.00568 3.10161 0.00866 -3.14050 3.14027 -0.00889 0.00346 -3.13608 -3.09125 0.05240 0.94449 -2.95440 -2.24720 0.13709 -0.01088 3.12868 3.13818 -0.00544 3.14136 0.00622 0.00302 -3.13213 -0.01910 3.13634 3.12892 0.00118 0.01494 -3.09069 -3.14056 0.03699 -0.28690 2.88190 2.81462 -0.29977 1.27921 -2.91858 -0.74578 -1.88904 0.19635 2.36915 1.80096 -2.48419 -0.30675 -1.31404 0.68400 2.86143 1.28064 -2.91307 -0.84116 -1.13543 0.95405 3.02596 2.96866 -1.22488 0.90593 -0.90018 1.18947 -2.96290 -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 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-0.00001 -0.00007 0.00006 -0.00001 0.00012 0.00005 -0.00061 -0.00052 -0.00053 -0.00055 -0.00045 -0.00046 0.00071 0.00066 0.00057 0.00065 0.00060 0.00050 -0.00010 -0.00011 -0.00011 -0.00007 -0.00008 -0.00008 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 2.64356 2.58109 2.64174 2.74063 2.62937 2.58944 2.63070 2.63769 2.65039 2.61292 2.04705 2.64356 2.64480 2.64760 2.04879 2.04480 2.04903 2.62313 2.04821 2.63925 2.65341 2.04952 2.96837 2.97424 2.97523 2.75728 2.73880 2.07622 2.06592 2.06792 2.07883 2.06983 2.06359 2.08096 2.06360 2.05418 2.06268 2.08319 2.06257 1.93126 2.17491 2.17684 1.84936 2.08358 2.35023 1.86509 1.83426 2.34823 2.10010 1.94478 2.17697 2.16101 2.04680 2.11682 2.11952 1.99761 2.12174 2.16286 2.12400 2.09090 2.06826 2.13679 2.08256 2.06384 2.10833 2.06454 2.11031 2.09073 2.10640 2.08603 2.15216 2.06185 2.06910 1.98460 2.17757 2.12040 2.10913 2.10463 2.06912 2.03318 2.03701 1.96107 1.89215 1.97599 1.96476 1.88046 1.83701 1.90631 1.87757 1.93178 2.03180 1.83678 1.87808 1.89705 1.94783 1.90145 1.93267 1.89274 1.90171 1.88601 1.89304 1.97373 1.92622 1.88442 1.88579 1.89828 0.00264 -3.13453 3.12441 -0.01276 -0.00607 -3.12781 0.00091 3.10523 3.11993 -0.05893 0.00177 -3.10106 3.13794 0.03511 -3.13604 0.00880 0.01154 -3.12681 0.00734 3.11868 -0.00564 -3.11731 3.10395 -0.00771 3.09847 -0.03314 0.00024 -3.13137 -3.10199 -0.00607 0.00570 3.10162 0.00867 -3.14048 3.14026 -0.00888 0.00343 -3.13611 -3.09126 0.05239 0.94444 -2.95448 -2.24726 0.13701 -0.01087 3.12869 3.13818 -0.00544 3.14136 0.00623 0.00302 -3.13212 -0.01912 3.13635 3.12891 0.00119 0.01496 -3.09074 -3.14057 0.03693 -0.28684 2.88189 2.81474 -0.29972 1.27860 -2.91910 -0.74630 -1.88959 0.19590 2.36869 1.80167 -2.48352 -0.30619 -1.31340 0.68459 2.86193 1.28053 -2.91318 -0.84127 -1.13550 0.95397 3.02588 2.96870 -1.22483 0.90597 -0.90016 1.18949 -2.96289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001525 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.475358e-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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 35 36 37 1.3989 1.3659 1.3979 1.4503 1.3914 1.3703 1.3921 1.3958 1.4025 1.3827 1.0833 1.3989 1.3996 1.401 1.0842 1.0821 1.0843 1.3881 1.0839 1.3966 1.4041 1.0846 1.5708 1.5739 1.5744 1.4591 1.4493 1.0987 1.0932 1.0943 1.1001 1.0953 1.092 1.1012 1.092 1.087 1.0915 1.1024 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 30 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.653 124.6129 124.7236 105.9605 119.3805 134.6584 106.8615 105.0956 134.5435 120.3266 111.4279 124.731 123.8169 117.2734 121.2849 121.4391 114.4546 121.5664 123.9232 121.6962 119.7995 118.5029 122.4288 119.322 118.2491 120.7981 118.2896 120.9121 119.7902 120.6879 119.5209 123.3095 118.1354 118.5505 113.7094 124.768 121.4874 120.8465 120.5853 118.5503 116.4929 116.7135 112.3607 108.4132 113.2129 112.575 107.7391 105.2554 109.2241 107.5726 110.6881 116.4121 105.2418 107.6032 108.6947 111.6029 108.9453 110.7333 108.4461 108.9598 108.0601 108.4633 113.0863 110.3646 107.9692 108.0476 108.7634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 7 7 7 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 30 34 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 35 36 37 35 36 0.1508 -179.5951 179.0151 -0.7309 -0.3476 -179.2104 0.0521 177.9134 178.7591 -3.3796 0.1021 -177.6775 179.7909 2.0113 -179.6819 0.504 0.6614 -179.1526 0.4209 178.6864 -0.324 -178.6083 177.8427 -0.4416 177.5301 -1.8986 0.014 -179.4148 -177.7312 -0.3476 0.3254 177.709 0.4963 -179.9372 179.9241 -0.5094 0.198 -179.6844 -177.1154 3.0023 54.1152 -169.2749 -128.7553 7.8546 -0.6235 179.2601 179.8046 -0.3119 179.9868 0.3563 0.173 -179.4576 -1.0945 179.6992 179.274 0.0676 0.8561 -177.0837 -179.9406 2.1196 -16.438 165.1208 161.2656 -17.1756 73.2936 -167.2222 -42.7299 -108.2341 11.2501 135.7425 103.1875 -142.3334 -17.5756 -75.289 39.1902 163.9479 73.3751 -166.9068 -48.1951 -65.0551 54.6631 173.3748 170.0918 -70.1803 51.9061 -51.5763 68.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this 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6D+2 6D-2 7 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 O 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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10459 0.88449 0.18783 0.21204 0.22109 0.76708 0.46849 0.49728 0.50817 0.43843 0.28123 0.10033 0.12154 0.24496 0.05517 -0.08893 0.31143 0.02384 0.02094 0.03720 0.01922 0.01825 1.10431 0.88473 0.19023 0.21873 0.23753 0.75345 0.47910 0.51413 0.53127 0.37480 0.34030 0.21746 0.16931 -0.71045 -0.08028 -0.12774 -0.07947 0.02055 0.01196 0.01813 0.01177 0.01125 1.08453 0.90855 0.34246 0.28469 0.34043 0.99653 0.72183 0.62948 0.72068 0.86463 0.55458 0.39623 0.48405 -0.10638 -0.06020 -0.08590 -0.11103 0.00283 0.00336 0.00658 0.00235 0.00214 1.10433 0.88472 0.18970 0.21832 0.23674 0.75422 0.47668 0.51297 0.53139 0.36966 0.32991 0.23139 0.16026 -0.66578 -0.03938 -0.18657 -0.11724 0.02164 0.01356 0.01686 0.01210 0.01160 1.10448 0.88457 0.19938 0.20378 0.22600 0.75833 0.49334 0.48742 0.51626 0.44439 0.29257 0.07749 0.11177 0.64803 0.04825 -0.07647 0.05552 0.02254 0.01971 0.03366 0.01925 0.01838 1.10435 0.88473 0.18922 0.22280 0.23015 0.74852 0.46664 0.51319 0.51780 0.46486 0.32659 0.20499 0.22426 0.25072 0.02459 -0.02493 0.20320 0.01621 0.00767 0.01578 0.01020 0.00896 1.10445 0.88478 0.19202 0.22178 0.21597 0.75704 0.47514 0.51810 0.50683 0.37953 0.34163 0.21022 0.00175 0.48782 -0.10507 -0.04282 0.16077 0.02719 0.01921 0.03132 0.01089 0.01004 1.10441 0.88473 0.18455 0.22122 0.23195 0.75357 0.45537 0.50627 0.52503 0.43420 0.33343 0.24469 0.20354 0.14666 0.01682 0.10308 0.00518 0.01344 0.01213 0.01910 0.00765 0.00747 0.27145 0.49710 0.04222 -0.00455 0.00591 0.00503 0.01430 1.10435 0.88474 0.19264 0.21555 0.23350 0.74814 0.47144 0.49931 0.52544 0.45811 0.37928 0.27227 0.17482 -0.33729 0.01559 0.04151 -0.08252 0.01452 0.01231 0.01701 0.00516 0.00600 0.27253 0.49510 0.02523 -0.05364 0.00696 0.00898 0.00872 0.27302 0.48621 0.04521 -0.01849 0.00828 0.01243 0.00522 1.10443 0.88467 0.17935 0.22430 0.23297 0.75671 0.44650 0.51493 0.52463 0.46358 0.31278 0.19418 0.23076 0.10733 0.04489 -0.03422 0.14719 0.01608 0.00761 0.01679 0.01024 0.00928 0.27142 0.49581 0.03148 -0.02565 0.00551 0.00509 0.01417 1.10438 0.88474 0.18434 0.22217 0.23372 0.75162 0.45777 0.50847 0.52590 0.44612 0.34681 0.23250 0.20560 0.26914 0.04259 0.07367 0.05485 0.01338 0.00981 0.01968 0.00735 0.00733 0.27232 0.49389 0.02409 -0.05182 0.00669 0.00859 0.00941 1.10448 0.88466 0.17495 0.21875 0.23779 0.75964 0.43587 0.50489 0.53198 0.45729 0.34255 0.27634 0.15805 -0.16373 0.02444 0.00058 -0.01106 0.01923 0.01289 0.01631 0.00531 0.00644 1.10439 0.88476 0.17989 0.21345 0.24371 0.74749 0.45621 0.50001 0.56290 0.48599 0.34396 0.22011 0.18635 0.02770 -0.06083 -0.18315 0.00462 0.01429 0.00572 0.01613 0.00963 0.00910 0.27354 0.48824 0.04946 -0.03037 0.00729 0.01266 0.00488 1.13280 0.85400 0.03818 0.20994 0.20454 0.66196 0.11151 0.43253 0.42757 0.31276 0.05803 0.05684 0.02821 0.05372 0.00285 -0.02982 0.02981 0.03220 0.01539 0.03833 0.01585 0.01513 1.09532 0.89604 0.25741 0.29665 0.24001 0.83769 0.59672 0.66026 0.56521 0.70429 0.39328 0.50738 0.32593 -0.31142 -0.03337 -0.09412 -0.07462 0.01028 0.00830 0.00494 0.00615 0.00533 1.10421 0.88489 0.20795 0.22238 0.22153 0.72310 0.49866 0.52400 0.52197 0.51958 0.36878 0.36477 0.36775 0.12147 -0.01205 -0.02465 0.01413 0.00951 0.00353 0.00630 0.00663 0.00470 0.26329 0.47573 0.05114 0.00611 0.01198 0.00676 0.00600 0.27020 0.48117 0.06192 0.00084 0.00604 0.00628 0.01127 0.26780 0.47689 0.06814 0.01369 0.00674 0.01149 0.00620 1.10421 0.88492 0.20817 0.22875 0.21452 0.72361 0.49884 0.53921 0.50458 0.51762 0.37606 0.35196 0.37725 0.16900 0.00713 -0.02488 -0.01038 0.00628 0.00421 0.00982 0.00904 0.00132 0.26300 0.48368 0.03457 0.00052 0.01248 0.00663 0.00559 0.26697 0.47961 0.05438 0.00165 0.00676 0.00656 0.01090 0.27045 0.48075 0.07643 0.01055 0.00556 0.00979 0.00893 1.10436 0.88491 0.19687 0.22789 0.21170 0.73702 0.48189 0.53519 0.50590 0.50343 0.21733 0.35689 0.28993 0.15670 -0.01364 -0.00158 0.00077 0.01722 0.01395 0.00395 0.00934 0.02029 0.27171 0.48541 0.06111 -0.01295 0.00673 0.00984 0.00412 0.27337 0.48407 0.05740 0.00055 0.00397 0.00518 0.01231 0.27300 0.46376 0.07386 0.02812 0.00641 0.01251 0.00506 1.10435 0.88492 0.21194 0.20098 0.22430 0.73757 0.50651 0.49062 0.52759 0.48965 0.27528 0.23323 0.35739 0.06378 -0.02537 -0.02215 0.03790 0.01548 0.00914 0.00596 0.02056 0.01503 0.27310 0.48122 0.05147 -0.01172 0.00459 0.00397 0.01297 0.27171 0.48059 0.06684 -0.00036 0.00515 0.01081 0.00488 0.27300 0.47750 0.05990 0.00630 0.01113 0.00390 0.00664 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H -0.434673 0.908955 0.017582 0.932935 -0.588666 -0.610482 -0.408583 -0.414474 0.168535 0.148138 0.236121 0.188111 -0.394982 0.202166 -0.601947 0.236842 0.002350 0.027573 0.194303 0.297673 0.102350 -0.659130 0.178990 0.162294 0.149035 -0.701222 0.193538 0.173165 0.137540 -0.460293 0.174032 0.163151 0.137274 -0.364639 0.184413 0.160379 0.161643 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.382410 -0.356321 -0.322361 -0.301387 -0.277407 0.003366 0.038102 0.041907 0.044885 0.047251 1.208010 1.209440 1.423606 1.248948 1.543332 1.124579 0.387120 0.968339 0.199366 0.175913 7.720158195188D+02 0.0585 1.0437 0.1455 1.0554 -113.9729 -97.1094 -102.6258 -5.9833 -0.7123 5.8654 -9.4035 7.4599 1.9436 -5.9833 -0.7123 5.8654 -567.2250 -929.2379 -182.5082 -222.3133 -376.0075 -51.8386 -174.5894 -311.7415 -12.3560 6.2981 -3032.4284 -9700.1255 -2489.3130 -907.7993 -317.4013 -1093.0616 -224.7402 -394.8906 -538.4272 -2351.5773 -921.4063 -1976.0732 -143.3540 -88.5641 -269.0483 0 -775.3311895 7.348E-9 2.403E-6 -6.9912902,5.5462769,1.4450132,-4.4484212,-0.5296141,4.3607709 C01 [X(C16H18B1N1O1)] 0.0230025 0.4106236 0.057246 -0.000000376 0.000000443 0.000000914 -0.000000896 -0.000001714 0.000000871 -0.000000317 -0.000000028 0.000002035 -0.000000691 0.000001394 0.000002819 0.000001263 -0.000004716 -0.000000532 -0.000000984 0.000002880 -0.000001721 -0.000000611 0.000008662 -0.000001671 0.000001867 -0.000001952 -0.000003539 -0.000000119 -0.000000887 0.000000338 0.000000748 -0.000002716 0.000006822 -0.000000147 -0.000000199 0.000000284 -0.000000208 0.000000669 0.000000464 -0.000000808 -0.000001271 -0.000000710 -0.000000811 -0.000000706 0.000000296 -0.000000734 0.000000904 -0.000001219 -0.000001202 -0.000000837 0.000000740 -0.000004694 0.000001207 0.000002781 0.000005637 -0.000007056 -0.000002122 -0.000000433 0.000000604 0.000000156 -0.000003838 0.000002103 0.000003552 -0.000004780 -0.000003106 -0.000002577 0.000005836 -0.000000085 0.000000011 -0.000003008 0.000001995 -0.000006743 -0.000000225 0.000001559 -0.000000563 -0.000000564 -0.000000775 0.000003147 0.000003416 0.000000640 -0.000005029 -0.000002833 -0.000000805 0.000001753 -0.000000799 -0.000000190 0.000001779 -0.000002374 -0.000000279 0.000001074 0.000006116 0.000000257 0.000001733 -0.000000006 -0.000000019 -0.000000716 0.000000880 0.000001188 -0.000000811 0.000000012 -0.000000396 0.000000424 0.000002721 0.000002530 -0.000001282 0.000001422 0.000000198 -0.000000992 0.000000611 0.000000062 -0.000000552 0.000000930 0.000000440 -0.000001216 232.98829999999992 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;/rC:2.11,2.1627,.1872;1.9198,2.5401,-1.1464;1.6248,3.1196,1.0325;1.2681,3.8351,-1.1053;1.1247,4.126,.2485;.7793,4.7162,-2.0712;.5092,5.2881,.7362;.1593,5.8678,-1.6225;.8742,4.5008,-3.1286;.0323,6.1509,-.2563;-.2364,6.5802,-2.3376;-.4524,7.0743,.0324;2.3417,1.6894,-2.1633;2.2103,1.9611,-3.2048;2.9309,.4832,-1.81;3.2683,-.198,-2.5825;3.0876,.1328,-.4671;2.6932,.9601,.5967;3.5488,-.8217,-.2381;2.9509,.5529,2.0917;.3481,5.5111,2.1084;2.9185,1.6303,3.2386;1.8731,1.9191,3.4141;3.3265,1.2649,4.1848;3.4301,2.5565,2.9595;3.2836,-.9388,2.4698;4.3653,-.9997,2.6607;2.808,-1.2131,3.4176;3.037,-1.6959,1.7225;1.5533,5.43,2.9269;2.2041,6.3057,2.7781;1.2649,5.3887,3.9794;2.1154,4.5288,2.6959;-.5061,6.617,2.4929;-.6796,6.5619,3.5691;-.0647,7.6021,2.2695;-1.4723,6.5431,1.9905; Gaussian 16 GINC-IRENE4173 PENASFRA me_dibenzofuran ES64L-G16RevC.02 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 0 232.98829999999992 AuxInfo=1/0/N:22,26,30,34,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s20;s22;s22;s22;s20;s26;s26;s26;s21;s30;s30;s30;s21;s34;s34;s34;/rC:2.11,2.1627,.1872;1.9198,2.5401,-1.1464;1.6248,3.1196,1.0325;1.2681,3.8351,-1.1053;1.1247,4.126,.2485;.7793,4.7162,-2.0712;.5092,5.2881,.7362;.1593,5.8678,-1.6225;.8742,4.5008,-3.1286;.0323,6.1509,-.2563;-.2364,6.5802,-2.3376;-.4524,7.0743,.0324;2.3417,1.6894,-2.1633;2.2103,1.9611,-3.2048;2.9309,.4832,-1.81;3.2683,-.198,-2.5825;3.0876,.1328,-.4671;2.6932,.9601,.5967;3.5488,-.8217,-.2381;2.9509,.5529,2.0917;.3481,5.5111,2.1084;2.9185,1.6303,3.2386;1.8731,1.9191,3.4141;3.3265,1.2649,4.1848;3.4301,2.5565,2.9595;3.2836,-.9388,2.4698;4.3653,-.9997,2.6607;2.808,-1.2131,3.4176;3.037,-1.6959,1.7225;1.5533,5.43,2.9269;2.2041,6.3057,2.7781;1.2649,5.3887,3.9794;2.1154,4.5288,2.6959;-.5061,6.617,2.4929;-.6796,6.5619,3.5691;-.0647,7.6021,2.2695;-1.4723,6.5431,1.9905; me_dibenzofuran 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 35 36 37 1.3989 1.3659 1.3979 1.4503 1.3914 1.3703 1.3921 1.3958 1.4025 1.3827 1.0833 1.3989 1.3996 1.401 1.0842 1.0821 1.0843 1.3881 1.0839 1.3966 1.4041 1.0846 1.5708 1.5739 1.5744 1.4591 1.4493 1.0987 1.0932 1.0943 1.1001 1.0953 1.092 1.1012 1.092 1.087 1.0915 1.1024 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 30 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.653 124.6129 124.7236 105.9605 119.3805 134.6584 106.8615 105.0956 134.5435 120.3266 111.4279 124.731 123.8169 117.2734 121.2849 121.4391 114.4546 121.5664 123.9232 121.6962 119.7995 118.5029 122.4288 119.322 118.2491 120.7981 118.2896 120.9121 119.7902 120.6879 119.5209 123.3095 118.1354 118.5505 113.7094 124.768 121.4874 120.8465 120.5853 118.5503 116.4929 116.7135 112.3607 108.4132 113.2129 112.575 107.7391 105.2554 109.2241 107.5726 110.6881 116.4121 105.2418 107.6032 108.6947 111.6029 108.9453 110.7333 108.4461 108.9598 108.0601 108.4633 113.0863 110.3646 107.9692 108.0476 108.7634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 7 7 7 30 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 30 34 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 35 36 37 35 36 37 0.1508 -179.5951 179.0151 -0.7309 -0.3476 -179.2104 0.0521 177.9134 178.7591 -3.3796 0.1021 -177.6775 179.7909 2.0113 -179.6819 0.504 0.6614 -179.1526 0.4209 178.6864 -0.324 -178.6083 177.8427 -0.4416 177.5301 -1.8986 0.014 -179.4148 -177.7312 -0.3476 0.3254 177.709 0.4963 -179.9372 179.9241 -0.5094 0.198 -179.6844 -177.1154 3.0023 54.1152 -169.2749 -128.7553 7.8546 -0.6235 179.2601 179.8046 -0.3119 179.9868 0.3563 0.173 -179.4576 -1.0945 179.6992 179.274 0.0676 0.8561 -177.0837 -179.9406 2.1196 -16.438 165.1208 161.2656 -17.1756 73.2936 -167.2222 -42.7299 -108.2341 11.2501 135.7425 103.1875 -142.3334 -17.5756 -75.289 39.1902 163.9479 73.3751 -166.9068 -48.1951 -65.0551 54.6631 173.3748 170.0918 -70.1803 51.9061 -51.5763 68.1516 -169.7619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00171 0.00258 0.00450 0.00688 0.00966 0.01032 0.01129 0.01374 0.01505 0.01591 0.01690 0.01745 0.01853 0.01867 0.01940 0.02131 0.02209 0.02378 0.02457 0.02647 0.02812 0.02853 0.02989 0.03132 0.03250 0.03905 0.04176 0.05225 0.05258 0.06160 0.06202 0.06269 0.06283 0.09747 0.10471 0.10797 0.10874 0.10918 0.11094 0.11422 0.11535 0.11806 0.12075 0.12291 0.12400 0.12710 0.13322 0.15221 0.15778 0.16232 0.16344 0.16634 0.17103 0.17694 0.17898 0.19012 0.19338 0.19548 0.19742 0.19911 0.21675 0.22498 0.23563 0.24844 0.25963 0.26192 0.26575 0.28378 0.30105 0.30492 0.31274 0.31526 0.32892 0.33159 0.33557 0.33781 0.34046 0.34132 0.34282 0.34370 0.34449 0.34581 0.35451 0.35938 0.36091 0.36243 0.36285 0.36357 0.36488 0.36792 0.37660 0.38399 0.38867 0.39513 0.40724 0.43284 0.44816 0.46167 0.46918 0.48092 0.49081 0.50094 0.51588 0.53657 Angle between quadratic step and forces= 78.80 degrees. 1 2 0.00023289 0.00000007 0.00000006 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 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 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 2.64356 2.58109 2.64173 2.74063 2.62937 2.58944 2.63070 2.63769 2.65039 2.61292 2.04706 2.64357 2.64481 2.64759 2.04879 2.04480 2.04903 2.62313 2.04822 2.63925 2.65342 2.04953 2.96836 2.97425 2.97524 2.75727 2.73880 2.07622 2.06593 2.06792 2.07884 2.06981 2.06360 2.08097 2.06360 2.05418 2.06268 2.08320 2.06257 1.93126 2.17490 2.17684 1.84936 2.08358 2.35023 1.86508 1.83426 2.34823 2.10009 1.94478 2.17697 2.16101 2.04681 2.11682 2.11951 1.99761 2.12173 2.16287 2.12400 2.09090 2.06827 2.13679 2.08256 2.06384 2.10832 2.06454 2.11031 2.09073 2.10640 2.08603 2.15216 2.06185 2.06910 1.98460 2.17761 2.12035 2.10917 2.10461 2.06909 2.03318 2.03703 1.96106 1.89217 1.97594 1.96480 1.88040 1.83705 1.90632 1.87750 1.93187 2.03177 1.83682 1.87803 1.89708 1.94784 1.90145 1.93266 1.89274 1.90171 1.88601 1.89304 1.97373 1.92623 1.88442 1.88579 1.89828 0.00263 -3.13453 3.12440 -0.01276 -0.00607 -3.12781 0.00091 3.10518 3.11993 -0.05899 0.00178 -3.10106 3.13794 0.03510 -3.13604 0.00880 0.01154 -3.12680 0.00735 3.11867 -0.00565 -3.11730 3.10394 -0.00771 3.09849 -0.03314 0.00024 -3.13138 -3.10199 -0.00607 0.00568 3.10161 0.00866 -3.14050 3.14027 -0.00889 0.00346 -3.13608 -3.09125 0.05240 0.94449 -2.95440 -2.24720 0.13709 -0.01088 3.12868 3.13818 -0.00544 3.14136 0.00622 0.00302 -3.13213 -0.01910 3.13634 3.12892 0.00118 0.01494 -3.09069 -3.14056 0.03699 -0.28690 2.88190 2.81462 -0.29977 1.27921 -2.91858 -0.74578 -1.88904 0.19635 2.36915 1.80096 -2.48419 -0.30675 -1.31404 0.68400 2.86143 1.28064 -2.91307 -0.84116 -1.13543 0.95405 3.02596 2.96866 -1.22488 0.90593 -0.90018 1.18947 -2.96290 -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 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0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00002 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00009 -0.00002 -0.00011 0.00001 -0.00010 0.00012 0.00000 -0.00053 -0.00046 -0.00046 -0.00042 -0.00035 -0.00035 0.00071 0.00066 0.00055 0.00060 0.00055 0.00044 -0.00024 -0.00026 -0.00026 -0.00014 -0.00015 -0.00016 0.00005 0.00006 0.00005 -0.00005 -0.00004 -0.00005 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00005 -0.00002 0.00005 -0.00003 -0.00002 0.00009 -0.00010 0.00003 -0.00004 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00011 0.00000 0.00010 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00002 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00009 -0.00002 -0.00011 0.00001 -0.00010 0.00012 0.00000 -0.00053 -0.00046 -0.00046 -0.00042 -0.00035 -0.00035 0.00071 0.00066 0.00055 0.00060 0.00055 0.00044 -0.00024 -0.00026 -0.00026 -0.00014 -0.00015 -0.00016 0.00005 0.00006 0.00005 -0.00005 -0.00004 -0.00005 2.64356 2.58109 2.64174 2.74063 2.62937 2.58944 2.63070 2.63770 2.65040 2.61292 2.04705 2.64356 2.64481 2.64760 2.04879 2.04480 2.04903 2.62313 2.04821 2.63926 2.65340 2.04952 2.96836 2.97425 2.97524 2.75729 2.73881 2.07622 2.06593 2.06792 2.07883 2.06983 2.06359 2.08096 2.06360 2.05418 2.06268 2.08319 2.06257 1.93125 2.17491 2.17684 1.84936 2.08358 2.35023 1.86509 1.83426 2.34822 2.10010 1.94479 2.17697 2.16101 2.04680 2.11682 2.11952 1.99761 2.12173 2.16287 2.12400 2.09090 2.06826 2.13679 2.08256 2.06383 2.10833 2.06454 2.11032 2.09074 2.10640 2.08603 2.15216 2.06185 2.06910 1.98460 2.17758 2.12040 2.10914 2.10463 2.06910 2.03316 2.03700 1.96105 1.89213 1.97599 1.96479 1.88045 1.83702 1.90630 1.87758 1.93177 2.03180 1.83678 1.87809 1.89705 1.94783 1.90144 1.93266 1.89274 1.90172 1.88601 1.89304 1.97373 1.92622 1.88443 1.88579 1.89828 0.00264 -3.13453 3.12440 -0.01276 -0.00607 -3.12781 0.00092 3.10528 3.11994 -0.05888 0.00178 -3.10106 3.13795 0.03511 -3.13604 0.00879 0.01154 -3.12681 0.00734 3.11867 -0.00565 -3.11731 3.10395 -0.00771 3.09847 -0.03314 0.00023 -3.13138 -3.10198 -0.00607 0.00570 3.10161 0.00867 -3.14048 3.14026 -0.00888 0.00343 -3.13611 -3.09126 0.05239 0.94449 -2.95450 -2.24722 0.13698 -0.01087 3.12869 3.13818 -0.00544 3.14137 0.00623 0.00302 -3.13212 -0.01912 3.13635 3.12892 0.00120 0.01495 -3.09078 -3.14057 0.03688 -0.28689 2.88180 2.81473 -0.29977 1.27868 -2.91904 -0.74623 -1.88946 0.19600 2.36881 1.80167 -2.48352 -0.30620 -1.31344 0.68455 2.86187 1.28039 -2.91333 -0.84142 -1.13557 0.95390 3.02580 2.96871 -1.22482 0.90598 -0.90023 1.18943 -2.96295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001516 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.508903e-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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 21 21 22 22 22 26 26 26 30 30 30 34 34 34 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 35 36 37 1.3989 1.3659 1.3979 1.4503 1.3914 1.3703 1.3921 1.3958 1.4025 1.3827 1.0833 1.3989 1.3996 1.401 1.0842 1.0821 1.0843 1.3881 1.0839 1.3966 1.4041 1.0846 1.5708 1.5739 1.5744 1.4591 1.4493 1.0987 1.0932 1.0943 1.1001 1.0953 1.092 1.1012 1.092 1.087 1.0915 1.1024 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 22 7 7 30 20 20 20 23 23 24 20 20 20 27 27 28 21 21 21 31 31 32 21 21 21 35 35 36 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 22 26 26 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 110.653 124.6129 124.7236 105.9605 119.3805 134.6584 106.8615 105.0956 134.5435 120.3266 111.4279 124.731 123.8169 117.2734 121.2849 121.4391 114.4546 121.5664 123.9232 121.6962 119.7995 118.5029 122.4288 119.322 118.2491 120.7981 118.2896 120.9121 119.7902 120.6879 119.5209 123.3095 118.1354 118.5505 113.7094 124.768 121.4874 120.8465 120.5853 118.5503 116.4929 116.7135 112.3607 108.4132 113.2129 112.575 107.7391 105.2554 109.2241 107.5726 110.6881 116.4121 105.2418 107.6032 108.6947 111.6029 108.9453 110.7333 108.4461 108.9598 108.0601 108.4633 113.0863 110.3646 107.9692 108.0476 108.7634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 18 18 18 26 26 26 18 18 18 22 22 22 7 7 7 34 34 34 7 7 7 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 30 34 30 34 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 31 32 33 31 32 33 35 36 37 35 36 0.1508 -179.5951 179.0151 -0.7309 -0.3476 -179.2104 0.0521 177.9134 178.7591 -3.3796 0.1021 -177.6775 179.7909 2.0113 -179.6819 0.504 0.6614 -179.1526 0.4209 178.6864 -0.324 -178.6083 177.8427 -0.4416 177.5301 -1.8986 0.014 -179.4148 -177.7312 -0.3476 0.3254 177.709 0.4963 -179.9372 179.9241 -0.5094 0.198 -179.6844 -177.1154 3.0023 54.1152 -169.2749 -128.7553 7.8546 -0.6235 179.2601 179.8046 -0.3119 179.9868 0.3563 0.173 -179.4576 -1.0945 179.6992 179.274 0.0676 0.8561 -177.0837 -179.9406 2.1196 -16.438 165.1208 161.2656 -17.1756 73.2936 -167.2222 -42.7299 -108.2341 11.2501 135.7425 103.1875 -142.3334 -17.5756 -75.289 39.1902 163.9479 73.3751 -166.9068 -48.1951 -65.0551 54.6631 173.3748 170.0918 -70.1803 51.9061 -51.5763 68.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.398910 0.000000 1.365855 2.273840 0.000000 2.275080 1.450277 2.282412 0.000000 2.197489 2.256736 1.370275 1.392109 0.000000 3.659403 2.625162 3.591239 1.395806 2.418368 0.000000 3.554088 3.617331 2.456536 2.465421 1.402524 2.877739 0.000000 4.561526 3.794671 4.092589 2.372532 2.732461 1.382700 2.453965 0.000000 4.241271 2.977764 4.448144 2.166120 3.407020 1.083255 3.960978 2.155875 0.000000 4.518765 4.170509 3.658693 2.758887 2.355522 2.431148 1.398918 1.401045 3.417860 0.000000 5.603048 4.731905 5.176605 3.364222 3.816185 2.139459 3.416623 1.084174 2.486585 2.141981 0.000000 5.541926 5.251267 4.577575 3.840223 3.350548 3.391628 2.147186 2.137489 4.286578 1.082061 2.430568 0.000000 2.408906 1.391401 3.573940 2.622213 3.638018 3.407534 4.971512 4.744942 3.315076 5.373634 5.531520 6.451817 0.000000 3.399439 2.157927 4.431644 2.967659 4.217831 3.305010 5.430774 4.687426 2.870739 5.567031 5.298556 6.611658 1.084299 0.000000 2.735600 2.386110 4.091009 3.807403 4.557371 4.755607 5.952670 6.058917 4.702148 6.552800 6.890865 7.634373 1.388102 2.156144 0.000000 3.819222 3.373192 5.174605 4.738009 5.595267 5.532284 6.980246 6.883421 5.301824 7.496180 7.634658 8.577205 2.143961 2.483648 1.083869 0.000000 2.346139 2.760430 3.648220 4.174230 4.506710 5.376653 5.888329 6.542116 5.573329 6.752546 7.491088 7.807991 2.419969 3.406903 1.396632 2.148753 0.000000 1.397943 2.476462 2.448479 3.632253 3.550299 4.988903 4.849832 5.952404 5.451937 5.895181 6.984169 6.899034 2.876319 3.960614 2.464958 3.432132 1.404128 0.000000 3.340328 3.844492 4.566172 5.257260 5.531054 6.457436 6.893278 7.625885 6.621015 7.809197 8.574610 8.856008 3.386598 4.282160 2.134344 2.442167 1.084562 2.145577 0.000000 2.631736 3.936680 3.077104 4.881145 4.415861 6.275273 5.497394 7.059515 6.866654 6.735702 8.130582 7.638815 4.446170 5.530343 3.902404 4.744855 2.596720 1.570789 2.770372 0.000000 4.243438 4.678753 2.916624 3.739486 2.445613 4.276360 1.399574 3.752731 5.359466 2.470041 4.609930 2.719198 6.068616 6.655838 6.877824 7.945244 6.562304 5.338215 7.473579 5.599861 0.000000 3.201328 4.588397 2.959524 5.143425 4.288076 6.503345 5.044460 7.014310 7.277431 6.401658 8.096255 7.160981 5.433006 6.490645 5.177307 6.111566 4.000452 2.734928 4.300789 1.573906 4.790096 0.000000 3.244778 4.602822 2.678652 4.945966 3.930931 6.253753 4.514645 6.625517 7.104277 5.896568 7.697953 6.589390 5.601833 6.627623 5.520143 6.510664 4.441808 3.087089 4.863959 2.185569 4.114995 1.098689 0.000000 4.273968 5.659167 4.033945 6.231223 5.341237 7.585340 6.001370 8.058720 8.364867 7.378951 9.137197 8.079060 6.438070 7.505744 6.058443 6.923886 4.793624 3.656279 4.895363 2.242490 5.586820 1.093244 1.770375 0.000000 3.095688 4.374838 2.699868 4.778230 3.889460 6.082656 4.575616 6.531273 6.883154 5.899693 7.595533 6.637121 5.308471 6.311913 5.224515 6.190939 4.211074 2.945237 4.652997 2.235403 4.353451 1.094294 1.742783 1.783390 0.000000 4.025843 5.199956 4.613937 6.295531 5.936982 7.672786 7.033988 8.534532 8.169296 8.262410 9.593615 9.171052 5.409312 6.462406 4.523634 5.106406 3.132489 2.731836 2.723365 1.574430 7.095703 2.706407 3.323949 2.792675 3.532477 0.000000 4.604981 5.744961 5.208660 6.866627 6.526365 8.241481 7.622957 9.121345 8.715510 8.855263 10.179091 9.762532 5.881981 6.914812 4.923804 5.416466 3.563528 3.301046 3.016852 2.175966 7.670277 3.056782 3.911228 2.920615 3.689224 1.100077 0.000000 4.724293 5.975369 5.085379 6.950677 6.432956 8.330618 7.398629 9.086098 8.901761 8.685108 10.155108 9.527333 6.307813 7.368093 5.497281 6.102776 4.120761 3.562755 3.750449 2.212905 7.278710 2.851137 3.268693 2.645268 3.847924 1.095298 1.744526 0.000000 4.255089 5.236634 5.065560 6.458892 6.302741 7.784907 7.492581 8.756703 8.161543 8.632334 9.782337 9.588989 5.200319 6.191572 4.151901 4.564051 2.853298 2.905144 2.206827 2.280542 7.701952 3.657360 4.157433 3.861691 4.446072 1.092008 1.768968 1.777330 0.000000 4.300101 5.007738 2.988581 4.345583 3.009683 5.107812 2.430973 4.778321 6.163906 3.600840 5.678073 3.886406 6.365900 7.075465 6.986186 8.060407 6.475608 5.168129 7.285773 5.141681 1.459083 4.049543 3.558984 4.698398 3.432268 6.615483 7.022761 6.778315 7.377707 0.000000 4.887285 5.446266 3.678794 4.696909 3.509306 5.298307 2.842143 4.872223 6.317835 3.734748 5.674598 3.896926 6.763661 7.393888 7.448484 8.495131 7.029658 5.794255 7.855223 5.841525 2.127128 4.752040 4.444866 5.352447 3.948717 7.330972 7.619261 7.570049 8.113791 1.101199 0.000000 5.049869 5.900533 3.736572 5.316749 3.941276 6.107174 3.331618 5.730042 7.173851 4.476767 6.601312 4.622620 7.251009 8.015829 7.768882 8.847785 7.121588 5.752807 7.846715 5.458033 2.087106 4.172330 3.567568 4.614970 3.707982 6.811065 7.222325 6.802915 7.643612 1.092012 1.779359 0.000000 3.448410 4.330803 2.234525 3.955791 2.670889 4.954331 2.645190 4.926267 5.955329 3.960597 5.922412 4.490777 5.632530 6.435780 6.110180 7.178679 5.502168 4.180427 6.268146 4.107370 2.105595 3.056254 2.717583 3.786379 2.384876 5.595543 5.968832 5.828323 6.367365 1.087025 1.781040 1.763552 0.000000 5.656894 5.979155 4.348000 4.882033 3.728534 5.108473 2.425487 4.235670 6.163161 2.839921 4.838111 2.503160 7.353373 7.843431 8.243247 9.297891 7.982513 6.769916 8.901353 6.991775 1.449312 6.095193 5.346013 6.796811 5.674414 8.452959 9.042817 8.552689 9.069260 2.416282 2.742941 2.618220 3.357742 0.000000 6.210596 6.720674 4.857346 5.751498 4.496191 6.111351 3.325888 5.304626 7.177873 3.912751 5.923326 3.580835 8.107460 8.683565 8.883738 9.956171 8.474398 7.182698 9.321521 7.174311 2.072183 6.113592 5.300559 6.669776 5.770960 8.554272 9.135267 8.522691 9.241978 2.584406 3.001183 2.307780 3.564854 1.091525 0.000000 6.217076 6.421107 4.947452 5.230374 4.193171 5.280436 2.834674 4.266900 6.295979 2.914652 4.722179 2.330967 7.771861 8.183177 8.734697 9.772095 8.556647 7.383834 9.502919 7.669204 2.137455 6.745463 6.112464 7.438350 6.176378 9.175973 9.683427 9.342273 9.816975 2.787116 2.662109 3.096898 3.792116 1.102380 1.774571 0.000000 5.939034 6.113121 4.714878 4.942415 3.952377 4.990477 2.659829 4.021447 5.990150 2.732308 4.501187 2.270743 7.440412 7.845187 8.399654 9.424907 8.241595 7.103814 9.187923 7.446975 2.095890 6.706183 5.882201 7.463456 6.392594 8.878488 9.561406 8.973094 9.396132 3.357057 3.767302 3.575025 4.174550 1.091462 1.766607 1.783419 0.000000 0.5982257 0.2945639 0.2015581 1 -775.331189489 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D+02 3.40D+00. AX will form 54 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D+01 6.40D-01. 111 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 4.21D-01 6.78D-02. 111 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.13D-03 5.82D-03. 111 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-05 4.21D-04. 111 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.60D-07 3.49D-05. 109 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-09 2.71D-06. 47 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-11 1.78D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.31D-14 1.64D-08. 1 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.79D-15 Solved reduced A of dimension 826 with 114 vectors. Isotropic polarizability for W= 0.000000 251.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.382410 -0.356321 -0.322361 -0.301387 -0.277407 0.003366 0.038102 0.041907 0.044885 0.047251 1.208010 1.209440 1.423606 1.248948 1.543332 1.124579 0.387120 0.968339 0.199366 0.175913 7.720158196646D+02 PT70902.300S 2022-11-24T15:36:05.000 -10.30755 -10.30316 -10.30298 -10.30092 -10.30047 -10.29743 -10.29032 -10.28977 -10.28901 -10.28819 -10.27894 -10.24921 -10.24552 -6.84596 -1.22232 -1.05248 -0.97198 -0.95891 -0.89060 -0.86837 -0.84356 -0.83531 -0.81274 -0.80492 -0.77237 -0.76309 -0.73367 -0.71892 -0.69358 -0.66451 -0.62741 -0.61492 -0.59841 -0.57569 -0.56771 -0.55593 -0.55100 -0.54779 -0.54146 -0.52539 -0.51437 -0.51108 -0.49164 -0.48992 -0.48517 -0.47664 -0.47113 -0.46310 -0.46224 -0.45561 -0.45390 -0.45186 -0.44721 -0.44649 -0.43056 -0.39093 -0.38812 -0.38241 -0.35632 -0.32236 -0.30139 -0.27741 0.00337 0.03810 0.04191 0.04488 0.04725 0.05770 0.05801 0.06141 0.06679 0.07221 0.07350 0.07484 0.07530 0.08118 0.08898 0.09357 0.09566 0.09715 0.10187 0.10504 0.10979 0.11710 0.11862 0.12322 0.12514 0.13069 0.14060 0.14242 0.14661 0.14967 0.15327 0.15772 0.16091 0.16616 0.16833 0.16945 0.17141 0.17537 0.17756 0.18150 0.18210 0.18749 0.18938 0.19173 0.19331 0.19749 0.20118 0.20264 0.20650 0.20688 0.21077 0.21159 0.21361 0.21600 0.21822 0.22324 0.22478 0.23080 0.23119 0.23349 0.23468 0.23721 0.23763 0.24097 0.24853 0.25445 0.25696 0.26154 0.26354 0.26402 0.26555 0.27122 0.27715 0.28014 0.28197 0.28576 0.28748 0.29318 0.29466 0.29638 0.30181 0.30423 0.30647 0.31564 0.31902 0.32554 0.32729 0.33314 0.33472 0.33958 0.34231 0.34344 0.35034 0.35233 0.35709 0.36125 0.36419 0.36616 0.36997 0.37390 0.38044 0.38256 0.38538 0.39149 0.39570 0.39646 0.39722 0.39840 0.40475 0.41265 0.41509 0.42133 0.42496 0.42742 0.43156 0.44188 0.44716 0.44851 0.45579 0.45888 0.46936 0.47194 0.47680 0.49146 0.49603 0.51070 0.52225 0.52786 0.54775 0.56460 0.57018 0.58186 0.58296 0.59370 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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 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 O 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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10459 0.88449 0.18783 0.21204 0.22109 0.76708 0.46849 0.49728 0.50817 0.43843 0.28123 0.10033 0.12154 0.24496 0.05517 -0.08893 0.31143 0.02384 0.02094 0.03720 0.01922 0.01825 1.10431 0.88473 0.19023 0.21873 0.23753 0.75345 0.47910 0.51413 0.53127 0.37480 0.34030 0.21746 0.16931 -0.71045 -0.08028 -0.12774 -0.07947 0.02055 0.01196 0.01813 0.01177 0.01125 1.08453 0.90855 0.34246 0.28469 0.34043 0.99653 0.72183 0.62948 0.72068 0.86463 0.55458 0.39623 0.48405 -0.10638 -0.06020 -0.08590 -0.11103 0.00283 0.00336 0.00658 0.00235 0.00214 1.10433 0.88472 0.18970 0.21832 0.23674 0.75422 0.47668 0.51297 0.53139 0.36966 0.32991 0.23139 0.16026 -0.66578 -0.03938 -0.18657 -0.11724 0.02164 0.01356 0.01686 0.01210 0.01160 1.10448 0.88457 0.19938 0.20378 0.22600 0.75833 0.49334 0.48742 0.51626 0.44439 0.29257 0.07749 0.11177 0.64803 0.04825 -0.07647 0.05552 0.02254 0.01971 0.03366 0.01925 0.01838 1.10435 0.88473 0.18922 0.22280 0.23015 0.74852 0.46664 0.51319 0.51780 0.46486 0.32659 0.20499 0.22426 0.25072 0.02459 -0.02493 0.20320 0.01621 0.00767 0.01578 0.01020 0.00896 1.10445 0.88478 0.19202 0.22178 0.21597 0.75704 0.47514 0.51810 0.50683 0.37953 0.34163 0.21022 0.00175 0.48782 -0.10507 -0.04282 0.16077 0.02719 0.01921 0.03132 0.01089 0.01004 1.10441 0.88473 0.18455 0.22122 0.23195 0.75357 0.45537 0.50627 0.52503 0.43420 0.33343 0.24469 0.20354 0.14666 0.01682 0.10308 0.00518 0.01344 0.01213 0.01910 0.00765 0.00747 0.27145 0.49710 0.04222 -0.00455 0.00591 0.00503 0.01430 1.10435 0.88474 0.19264 0.21555 0.23350 0.74814 0.47144 0.49931 0.52544 0.45811 0.37928 0.27227 0.17482 -0.33729 0.01559 0.04151 -0.08252 0.01452 0.01231 0.01701 0.00516 0.00600 0.27253 0.49510 0.02523 -0.05364 0.00696 0.00898 0.00872 0.27302 0.48621 0.04521 -0.01849 0.00828 0.01243 0.00522 1.10443 0.88467 0.17935 0.22430 0.23297 0.75671 0.44650 0.51493 0.52463 0.46358 0.31278 0.19418 0.23076 0.10733 0.04489 -0.03422 0.14719 0.01608 0.00761 0.01679 0.01024 0.00928 0.27142 0.49581 0.03148 -0.02565 0.00551 0.00509 0.01417 1.10438 0.88474 0.18434 0.22217 0.23372 0.75162 0.45777 0.50847 0.52590 0.44612 0.34681 0.23250 0.20560 0.26914 0.04259 0.07367 0.05485 0.01338 0.00981 0.01968 0.00735 0.00733 0.27232 0.49389 0.02409 -0.05182 0.00669 0.00859 0.00941 1.10448 0.88466 0.17495 0.21875 0.23779 0.75964 0.43587 0.50489 0.53198 0.45729 0.34255 0.27634 0.15805 -0.16373 0.02444 0.00058 -0.01106 0.01923 0.01289 0.01631 0.00531 0.00644 1.10439 0.88476 0.17989 0.21345 0.24371 0.74749 0.45621 0.50001 0.56290 0.48599 0.34396 0.22011 0.18635 0.02770 -0.06083 -0.18315 0.00462 0.01429 0.00572 0.01613 0.00963 0.00910 0.27354 0.48824 0.04946 -0.03037 0.00729 0.01266 0.00488 1.13280 0.85400 0.03818 0.20994 0.20454 0.66196 0.11151 0.43253 0.42757 0.31276 0.05803 0.05684 0.02821 0.05372 0.00285 -0.02982 0.02981 0.03220 0.01539 0.03833 0.01585 0.01513 1.09532 0.89604 0.25741 0.29665 0.24001 0.83769 0.59672 0.66026 0.56521 0.70429 0.39328 0.50738 0.32593 -0.31142 -0.03337 -0.09412 -0.07462 0.01028 0.00830 0.00494 0.00615 0.00533 1.10421 0.88489 0.20795 0.22238 0.22153 0.72310 0.49866 0.52400 0.52197 0.51958 0.36878 0.36477 0.36775 0.12147 -0.01205 -0.02465 0.01413 0.00951 0.00353 0.00630 0.00663 0.00470 0.26329 0.47573 0.05114 0.00611 0.01198 0.00676 0.00600 0.27020 0.48117 0.06192 0.00084 0.00604 0.00628 0.01127 0.26780 0.47689 0.06814 0.01369 0.00674 0.01149 0.00620 1.10421 0.88492 0.20817 0.22875 0.21452 0.72361 0.49884 0.53921 0.50458 0.51762 0.37606 0.35196 0.37725 0.16900 0.00713 -0.02488 -0.01038 0.00628 0.00421 0.00982 0.00904 0.00132 0.26300 0.48368 0.03457 0.00052 0.01248 0.00663 0.00559 0.26697 0.47961 0.05438 0.00165 0.00676 0.00656 0.01090 0.27045 0.48075 0.07643 0.01055 0.00556 0.00979 0.00893 1.10436 0.88491 0.19687 0.22789 0.21170 0.73702 0.48189 0.53519 0.50590 0.50343 0.21733 0.35689 0.28993 0.15670 -0.01364 -0.00158 0.00077 0.01722 0.01395 0.00395 0.00934 0.02029 0.27171 0.48541 0.06111 -0.01295 0.00673 0.00984 0.00412 0.27337 0.48407 0.05740 0.00055 0.00397 0.00518 0.01231 0.27300 0.46376 0.07386 0.02812 0.00641 0.01251 0.00506 1.10435 0.88492 0.21194 0.20098 0.22430 0.73757 0.50651 0.49062 0.52759 0.48965 0.27528 0.23323 0.35739 0.06378 -0.02537 -0.02215 0.03790 0.01548 0.00914 0.00596 0.02056 0.01503 0.27310 0.48122 0.05147 -0.01172 0.00459 0.00397 0.01297 0.27171 0.48059 0.06684 -0.00036 0.00515 0.01081 0.00488 0.27300 0.47750 0.05990 0.00630 0.01113 0.00390 0.00664 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H -0.434673 0.908955 0.017582 0.932935 -0.588666 -0.610482 -0.408583 -0.414474 0.168535 0.148138 0.236121 0.188111 -0.394982 0.202166 -0.601947 0.236842 0.002350 0.027573 0.194303 0.297673 0.102349 -0.659130 0.178990 0.162294 0.149035 -0.701222 0.193538 0.173165 0.137540 -0.460293 0.174032 0.163151 0.137274 -0.364639 0.184413 0.160379 0.161643 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 34 C C O C C C C C C C C C C B N C C C C -0.434673 0.908955 0.017582 0.932935 -0.588666 -0.441947 -0.408583 -0.178353 0.336249 -0.192815 -0.365106 0.196653 0.027573 0.297673 0.102349 -0.168810 -0.196978 0.014165 0.141797 0.00000 177.455 -73.871 291.824 5.285 5.541 285.031 180.199 -49.683 253.500 1.034 2.661 268.082 -8.7823 -4.7952 0.0001 0.0005 0.0005 5.0046 38.4706 50.8728 68.0875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4591 50.8699 68.0808 69.6120 92.6356 107.9179 137.6527 173.6858 183.5420 205.1590 239.4521 273.9012 277.4042 290.2216 303.0465 307.6950 324.3250 344.4511 375.3159 389.1543 389.9676 459.7341 497.8932 529.8778 571.4592 572.2458 586.0444 595.9755 616.9070 637.5185 682.0709 706.2578 740.9171 756.3103 779.3073 798.4607 820.3857 826.8144 858.6066 867.2933 884.7895 899.2912 917.8383 930.3454 956.2662 989.4337 1006.4839 1008.1037 1082.8152 1084.4385 1093.2705 1099.5151 1125.8225 1144.3673 1172.0491 1176.3938 1191.9826 1208.5832 1220.5711 1244.2203 1260.6173 1278.3577 1295.5346 1330.6475 1337.8378 1340.5365 1358.7822 1384.1202 1391.2845 1442.3490 1449.1647 1450.5440 1459.8522 1470.3969 1476.3409 1479.4641 1480.4896 1490.6365 1501.6661 1504.7509 1521.0580 1533.3892 1552.9327 1644.4659 1666.1024 1671.9222 1689.7522 2968.9601 2980.5764 3016.4627 3025.6637 3082.7866 3092.0069 3092.2494 3100.5388 3121.2569 3127.0024 3138.3256 3182.0105 3189.0004 3193.7564 3199.5108 3213.2528 3213.6481 3226.3052 2.7957 3.3572 2.9675 1.1558 4.6992 3.0403 3.5348 1.9588 3.6213 1.4569 1.1007 2.9960 2.4219 2.1697 2.1526 3.4644 3.2283 3.7622 3.3292 2.3692 3.1058 3.1796 3.8106 3.4381 3.8268 4.3246 4.1832 5.9442 5.2448 4.5577 1.4419 4.4978 4.3231 1.6968 2.4715 1.9358 2.7588 2.5329 1.3901 4.3579 5.0843 1.4290 3.1691 2.2592 1.4762 1.3011 1.3330 3.1110 1.5010 2.1827 2.5229 2.0078 1.2637 2.4428 1.6821 1.4715 1.2572 1.8587 2.8975 2.5415 2.6119 2.8409 2.7502 1.4331 2.0205 1.5343 6.4848 4.6083 3.2833 2.1737 1.3329 1.1049 1.0620 1.7863 1.1079 1.3553 1.1521 1.0426 1.1230 1.0480 1.1649 2.9577 2.9288 7.0771 7.5686 7.1491 8.5955 1.0561 1.0569 1.0448 1.0406 1.0891 1.0771 1.0913 1.0835 1.1028 1.1002 1.1043 1.0976 1.0866 1.0874 1.0914 1.0964 1.0959 1.0933 0.0024 0.0051 0.0081 0.0033 0.0238 0.0209 0.0395 0.0348 0.0719 0.0361 0.0372 0.1324 0.1098 0.1077 0.1165 0.1932 0.2001 0.2630 0.2763 0.2114 0.2783 0.3959 0.5566 0.5688 0.7363 0.8344 0.8465 1.2440 1.1760 1.0914 0.3952 1.3218 1.3983 0.5719 0.8844 0.7272 1.0940 1.0202 0.6038 1.9314 2.3451 0.6809 1.5730 1.1521 0.7953 0.7505 0.7956 1.8628 1.0369 1.5124 1.7766 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