Gaussian 16 GINC-IRENE4578 PENASFRA me_biphenylene_h2 ES64L-G16RevC.02 16-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 216.98889999999994 0 1 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:38nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;s19;/rC:1.8946,2.4778,-.1777;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5413,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;3.8573,1.5307,2.6462;4.3943,2.3246,2.1197;3.8572,1.7386,3.7205;4.4482,.6125,2.503;1.2886,.719,3.0173;1.6575,.1097,3.8484;.874,1.6297,3.4774;.454,.2081,2.5312;1.6621,6.0694,2.8759;1.0297,6.9682,2.7964;1.6886,5.7671,3.9247;2.6793,6.3261,2.5757;-.063,4.393,2.62;.1096,4.0154,3.6305;-.8682,5.1425,2.6549;-.4058,3.5651,2.0007;1.8355,4.2424,2.2966;1.7523,2.1725,2.0456; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_biphenylene_h2.log nprocshared=128 mem=30GB chk=me_biphenylene_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=300,18=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=300,18=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_biphenylene_h2 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 38 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 1.4177 1.5127 1.3785 1.5051 1.3633 1.4118 1.3674 1.3834 1.411 1.0827 1.4244 1.3955 1.3837 1.0848 1.0826 1.0837 1.4179 1.0845 1.3799 1.4319 1.0856 1.5693 1.5701 1.5721 1.18 1.4484 1.4544 1.0 1.0936 1.0942 1.1013 1.0946 1.1013 1.0927 1.1019 1.0918 1.0912 1.0925 1.1006 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 38 38 38 17 17 17 21 21 21 38 38 38 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 38 21 25 38 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 2.0346 -178.9907 -177.3783 1.5964 -2.1692 177.6166 176.935 -3.2793 -3.2038 171.7572 177.8702 -7.1689 -2.18 175.161 179.4159 -3.243 -179.39 0.6567 -1.2858 178.7609 2.0432 -177.8212 -176.1843 3.9512 -177.8737 2.0484 -1.0639 178.8582 176.2338 -3.4376 -4.0197 176.3089 -1.2822 -179.982 178.7938 0.094 1.7121 -179.4048 -178.6169 0.2662 143.3107 -77.5953 32.525 -36.3323 102.7617 -147.118 0.9434 -177.9533 179.6549 0.7582 179.3848 -0.9636 -0.5697 179.0819 -0.8905 -179.2158 178.7609 0.4356 2.8827 -172.3916 -178.7974 5.9283 -83.9296 98.8315 25.38 90.6929 -86.546 -159.9975 34.3724 161.429 -81.9957 -148.365 -21.3083 95.2669 -56.8628 70.1939 -173.2308 144.0711 -100.883 16.7103 -33.1547 81.8911 -160.5156 -142.5108 -27.465 90.1284 70.7039 -169.5481 -51.5201 -69.6504 50.0976 168.1256 -178.649 -58.901 59.127 157.8753 -81.5566 38.4444 -60.8862 59.6819 179.6828 48.0026 168.5707 -71.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00240 0.00263 0.00386 0.00988 0.01138 0.01257 0.01443 0.01498 0.01607 0.01844 0.01929 0.01953 0.01990 0.02045 0.02110 0.02131 0.02148 0.02275 0.02294 0.02313 0.02776 0.03705 0.04250 0.04724 0.05030 0.05143 0.05420 0.05444 0.05696 0.06097 0.06270 0.06333 0.06412 0.06474 0.06622 0.08671 0.12550 0.14943 0.15638 0.15815 0.15976 0.15998 0.16000 0.16001 0.16004 0.16007 0.16012 0.16017 0.16035 0.16042 0.16073 0.16163 0.16218 0.16340 0.16845 0.17770 0.18212 0.19854 0.22068 0.22111 0.22563 0.23130 0.23584 0.23934 0.24870 0.25020 0.25501 0.25856 0.26577 0.28236 0.30060 0.31411 0.33473 0.33545 0.33638 0.33670 0.34298 0.34382 0.34497 0.34538 0.34584 0.34614 0.34776 0.34927 0.35208 0.35332 0.35426 0.35455 0.35554 0.35671 0.35698 0.37083 0.37676 0.38578 0.39496 0.40168 0.41780 0.42774 0.43863 0.44918 0.46775 0.47079 0.47866 0.48795 0.50348 0.50909 1.02183 -4.27895620e-08 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 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 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 2.66441 2.81089 2.59146 2.87196 2.58861 2.68248 2.57766 2.55887 2.69228 2.04686 2.67651 2.77448 2.60630 2.04818 2.04901 2.04742 2.67594 2.05146 2.63042 2.68898 2.05335 3.07479 3.10299 3.07287 2.40469 2.81133 2.81236 2.00496 2.07947 2.07670 2.07570 2.07847 2.07463 2.07478 2.05869 2.05793 2.05476 2.05848 2.05817 2.05627 1.57808 2.22917 2.47569 1.56969 2.10712 2.60632 1.54908 2.61626 2.11782 1.58629 2.56505 2.13185 2.02910 2.15496 2.09912 2.05783 2.07566 2.14966 2.14046 2.07394 2.06879 2.08923 2.10835 2.08560 2.16988 1.99687 2.11643 2.06609 2.14705 2.07004 2.15679 2.05694 2.06946 1.92917 2.11397 2.23774 1.89552 1.98904 1.84528 1.96046 1.89706 1.87095 1.97449 1.96435 1.84328 1.95814 1.88311 1.82850 1.98503 1.96030 1.92765 1.87474 1.84527 1.86323 1.94176 1.95286 1.97460 1.85572 1.86348 1.86864 1.90737 1.89279 1.89231 1.92462 1.92679 1.91929 1.89162 1.91123 1.88779 1.92642 1.91994 1.92606 0.00649 3.14070 -3.11578 0.01843 -0.00695 3.13346 3.10990 -0.03287 -0.02180 3.05260 -3.13211 -0.05771 -0.00680 3.12673 -3.13596 -0.00243 3.14057 -0.00148 -0.01549 3.12565 0.00645 -3.13438 -3.13041 0.01194 -3.13526 0.00695 -0.00310 3.13911 3.13006 -0.02078 -0.01293 3.11941 -0.00391 3.14081 3.13709 -0.00138 0.00579 -3.13732 -3.12613 0.01395 2.01946 -2.02151 -0.03641 -1.13190 1.11032 3.09542 0.00265 -3.13745 3.14113 0.00103 3.13693 -0.00823 -0.00510 3.13292 0.00342 -3.13777 3.14143 0.00025 0.01070 -3.05767 -3.13130 0.08351 -1.34877 2.73472 0.68446 1.71272 -0.48698 -2.53724 0.86931 3.00330 -1.20203 3.08552 -1.06368 1.01418 -1.13033 1.00365 3.08151 1.11209 -3.09812 -0.98560 -1.05304 1.01994 3.13245 -3.13569 -1.06272 1.04980 1.19261 -2.99191 -0.90840 -1.05282 1.04585 3.12935 -3.05812 -0.95945 1.12406 3.03032 -1.15043 0.94927 -1.00212 1.10031 -3.08318 1.03621 3.13865 -1.04485 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 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0.00004 0.00007 -0.00001 0.00002 0.00007 0.00005 0.00004 0.00003 -0.00018 -0.00016 -0.00013 -0.00016 -0.00015 -0.00012 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00007 -0.00002 -0.00004 -0.00006 -0.00005 -0.00008 -0.00009 -0.00006 -0.00008 -0.00010 0.00010 0.00009 0.00009 0.00005 0.00004 0.00004 -0.00004 -0.00005 -0.00005 -0.00012 -0.00012 -0.00012 -0.00006 -0.00006 -0.00006 0.00005 0.00006 0.00006 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00005 0.00002 -0.00002 -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 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 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-0.00016 -0.00012 -0.00013 -0.00015 -0.00011 -0.00011 0.00015 0.00014 0.00012 0.00014 0.00012 0.00010 0.00005 0.00004 0.00002 0.00010 0.00011 0.00009 0.00007 0.00008 0.00006 -0.00003 -0.00002 -0.00004 0.00028 0.00029 0.00029 0.00029 0.00029 0.00030 0.00037 0.00037 0.00038 2.66443 2.81087 2.59146 2.87198 2.58859 2.68248 2.57766 2.55886 2.69228 2.04686 2.67651 2.77446 2.60629 2.04818 2.04901 2.04742 2.67596 2.05146 2.63040 2.68900 2.05336 3.07480 3.10296 3.07288 2.40469 2.81138 2.81238 2.00494 2.07947 2.07669 2.07570 2.07846 2.07464 2.07477 2.05868 2.05793 2.05475 2.05847 2.05817 2.05627 1.57808 2.22918 2.47568 1.56969 2.10712 2.60633 1.54907 2.61628 2.11782 1.58630 2.56503 2.13185 2.02911 2.15497 2.09911 2.05784 2.07563 2.14968 2.14045 2.07393 2.06880 2.08923 2.10834 2.08562 2.16989 1.99687 2.11642 2.06607 2.14706 2.07005 2.15678 2.05694 2.06946 1.92917 2.11399 2.23772 1.89555 1.98899 1.84524 1.96047 1.89714 1.87092 1.97447 1.96438 1.84316 1.95814 1.88314 1.82856 1.98500 1.96034 1.92758 1.87477 1.84529 1.86324 1.94176 1.95281 1.97461 1.85574 1.86350 1.86865 1.90736 1.89276 1.89230 1.92465 1.92681 1.91930 1.89163 1.91125 1.88779 1.92641 1.91993 1.92607 0.00644 3.14046 -3.11560 0.01842 -0.00690 3.13398 3.10966 -0.03264 -0.02189 3.05254 -3.13183 -0.05741 -0.00675 3.12620 -3.13558 -0.00262 3.14058 -0.00135 -0.01587 3.12538 0.00640 -3.13473 -3.13012 0.01193 -3.13463 0.00752 -0.00315 3.13900 3.12954 -0.02119 -0.01289 3.11956 -0.00382 3.14089 3.13723 -0.00124 0.00578 -3.13741 -3.12626 0.01374 2.01930 -2.02165 -0.03653 -1.13194 1.11029 3.09541 0.00260 -3.13742 3.14108 0.00107 3.13684 -0.00836 -0.00508 3.13290 0.00344 -3.13772 3.14141 0.00026 0.01079 -3.05761 -3.13125 0.08354 -1.34918 2.73430 0.68414 1.71233 -0.48737 -2.53754 0.86918 3.00321 -1.20212 3.08536 -1.06380 1.01405 -1.13048 1.00355 3.08140 1.11225 -3.09798 -0.98548 -1.05290 1.02006 3.13255 -3.13564 -1.06268 1.04981 1.19271 -2.99180 -0.90831 -1.05275 1.04592 3.12941 -3.05814 -0.95947 1.12402 3.03061 -1.15014 0.94956 -1.00184 1.10060 -3.08288 1.03658 3.13902 -1.04447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001374 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.136842e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 38 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 1.4099 1.4875 1.3713 1.5198 1.3698 1.4195 1.364 1.3541 1.4247 1.0831 1.4163 1.4682 1.3792 1.0839 1.0843 1.0834 1.416 1.0856 1.392 1.4229 1.0866 1.6271 1.642 1.6261 1.2725 1.4877 1.4882 1.061 1.1004 1.0989 1.0984 1.0999 1.0978 1.0979 1.0894 1.089 1.0873 1.0893 1.0891 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 38 25 38 38 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 90.4173 127.7222 141.8468 89.9368 120.7293 149.3313 88.7559 149.9006 121.3424 90.8874 146.9664 122.1461 116.259 123.47 120.2709 117.905 118.9265 123.1663 122.6391 118.8278 118.5328 119.7043 120.7996 119.496 124.325 114.4123 121.2626 118.3781 123.017 118.6045 123.5749 117.8538 118.5713 110.5332 121.1216 128.2131 108.6051 113.9636 105.7267 112.3262 108.6935 107.1978 113.1298 112.5489 105.6121 112.1929 107.894 104.7651 113.7341 112.3167 110.4463 107.4148 105.726 106.7554 111.2549 111.8909 113.1362 106.3252 106.7693 107.065 109.2842 108.4487 108.4217 110.2729 110.3968 109.9672 108.3818 109.5057 108.1626 110.3757 110.0045 110.3554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 38 38 38 17 17 17 21 21 21 38 38 38 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 38 21 25 38 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 0.3718 179.9491 -178.5211 1.0562 -0.3981 179.5341 178.1843 -1.8835 -1.249 174.9013 -179.4568 -3.3065 -0.3897 179.1486 -179.6773 -0.139 179.9412 -0.0848 -0.8877 179.0864 0.3694 -179.5869 -179.3595 0.6842 -179.6371 0.3983 -0.1775 179.8579 179.339 -1.1908 -0.7411 178.7292 -0.2239 179.9552 179.742 -0.079 0.3317 -179.7549 -179.1143 0.799 115.7064 -115.8239 -2.0863 -64.8529 63.6168 177.3544 0.1518 -179.7626 179.9733 0.0588 179.7327 -0.4718 -0.2924 179.5031 0.1957 -179.7808 179.9908 0.0143 0.6133 -175.1917 -179.4104 4.7847 -77.2787 156.6878 39.2166 98.1315 -27.902 -145.3732 49.8081 172.0764 -68.8711 176.7873 -60.9443 58.1081 -64.7632 57.5051 176.5576 63.7183 -177.509 -56.4709 -60.3346 58.4381 179.4762 -179.662 -60.8893 60.1488 68.3312 -171.4238 -52.0477 -60.3223 59.9226 179.2987 -175.2173 -54.9723 64.4037 173.6248 -65.9146 54.3889 -57.4174 63.0432 -176.6533 59.3707 179.8313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 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 center. 38 1 No pseudopotential on this center. 38 38 38 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 0 216.98889999999994 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0.27000 0.49105 0.09451 -0.00739 0.00871 0.00926 0.00566 0.27059 0.49048 0.09093 -0.01093 0.00518 0.00635 0.01211 0.27074 0.48900 0.08600 -0.02041 0.01024 0.00725 0.00601 1.10438 0.88480 0.20413 0.21587 0.21698 0.74143 0.49396 0.51603 0.51787 0.52071 0.24530 0.28136 0.29470 0.12165 -0.04692 0.01052 0.01669 0.01320 0.01151 0.00734 0.01417 0.01004 0.27161 0.47138 0.01561 0.00436 0.00403 0.01313 0.00438 0.27073 0.46989 0.00651 -0.00919 0.00382 0.00493 0.01290 0.27032 0.46578 -0.00112 0.01965 0.01198 0.00485 0.00534 1.10438 0.88481 0.17896 0.23131 0.22651 0.74145 0.44801 0.54403 0.53565 0.52146 0.16069 0.33740 0.33100 0.10748 -0.04928 0.00809 0.03201 0.01355 0.01131 0.00522 0.01587 0.01044 0.27062 0.47015 0.00819 -0.00237 0.00306 0.00540 0.01321 0.27163 0.46941 0.01828 0.00809 0.00387 0.01296 0.00480 0.26999 0.46854 -0.01177 -0.00181 0.00717 0.00768 0.00678 0.24172 0.36894 0.09724 0.02150 0.00606 0.03591 0.00598 0.26118 0.57896 0.31814 -0.15779 0.00502 0.00346 0.00234 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 C C 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 H H 0.344636 0.153940 -0.132527 -0.068402 -0.266861 0.066984 -0.288378 0.217620 -0.619181 0.244325 0.210670 -0.489803 0.212005 -0.315832 0.220586 0.000386 0.179537 0.210219 -0.613435 0.157278 -0.513665 0.104451 0.132982 0.180303 -0.532969 0.128209 0.135290 0.151184 -0.395734 0.215495 0.240408 0.223195 -0.400347 0.231732 0.210957 0.253415 0.222639 -0.011310 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.344691 -0.333344 -0.324571 -0.300117 -0.276157 0.004218 0.019782 0.030651 0.044077 0.047954 1.092618 1.363014 1.154912 1.161033 1.249453 1.232311 1.284958 0.166760 0.123178 0.132696 6.980218448583D+02 -3.0499 10.4423 0.2621 10.8818 -123.2403 -35.7212 -101.5297 2.1624 -7.9705 25.7188 -36.4099 51.1092 -14.6993 2.1624 -7.9705 25.7188 -628.1024 -578.4152 -172.1107 -137.7985 -367.2852 -68.5970 -194.7514 -239.5474 97.0034 12.8723 -2825.2151 -6877.3733 -2594.0584 -1577.5843 -324.3284 -1101.2352 379.5850 -361.7050 -271.1282 -2052.5910 -938.2978 -1457.0775 -104.0610 39.6686 -397.3769 0 -701.2031607 4.963E-9 8.479E-6 -27.0698989,37.9984642,-10.9285653,1.6076786,-5.9258634,19.1212844 C01 [X(C16H20B1N1)] -1.1999421 4.1083308 0.1031312 -0.000007487 0.000002027 -0.000000783 -0.000004011 -0.000004486 -0.000003258 -0.000022203 0.000001525 -0.000005183 -0.000008838 -0.000009555 0.000015859 0.000010910 -0.000005995 -0.000000522 0.000009579 -0.000004367 -0.000014701 0.000002723 0.000006080 0.000006046 -0.000000832 0.000000284 -0.000000275 0.000011461 0.000004268 -0.000002728 0.000000118 -0.000001068 -0.000001121 -0.000000907 -0.000000685 0.000001621 0.000014227 0.000014276 -0.000001396 -0.000004347 -0.000002712 0.000000081 -0.000004142 -0.000006350 0.000008441 -0.000002700 -0.000000241 -0.000000992 -0.000001193 0.000001982 -0.000005930 0.000004255 -0.000007578 -0.000004424 -0.000001119 -0.000000643 0.000000865 0.000011093 0.000034727 0.000013592 0.000008235 -0.000041723 0.000011629 -0.000001192 -0.000009475 -0.000000874 0.000000193 -0.000001124 0.000000184 -0.000000816 0.000000390 0.000000537 -0.000005318 -0.000000899 0.000000724 -0.000002753 -0.000020155 -0.000006002 -0.000002037 0.000003707 0.000000322 -0.000000365 0.000003420 0.000004065 -0.000000069 0.000002847 0.000003201 0.000010258 0.000012721 0.000004932 0.000000497 -0.000001937 -0.000000791 0.000000312 -0.000001072 -0.000001014 -0.000000168 -0.000001567 -0.000000353 -0.000012221 0.000006288 0.000005077 -0.000000415 0.000001515 -0.000000065 0.000002102 0.000000428 0.000000064 0.000001434 0.000000206 0.000001334 -0.000002961 0.000023946 -0.000021275 -0.000001302 0.000000994 -0.000006888 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:38nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;s19;/rC:1.8275,2.4688,-.2293;1.9127,2.5381,-1.635;1.5839,4.0209,-1.5802;1.4957,3.9175,-.1672;1.3797,5.2088,-2.2188;1.1932,4.9802,.6155;1.072,6.3255,-1.3894;1.4405,5.3273,-3.2937;.9771,6.229,-.0168;.9025,7.2902,-1.8534;.7361,7.1116,.5651;2.2182,1.4255,-2.3734;2.2978,1.4123,-3.4539;2.4308,.2543,-1.6065;2.6727,-.6668,-2.1275;2.3477,.232,-.2172;2.0386,1.3755,.5711;2.5303,-.713,.2872;2.0167,1.504,2.193;1.093,4.7871,2.0675;3.4361,2.1668,2.6853;3.7098,3.0826,2.1401;3.4335,2.4103,3.7569;4.2646,1.4643,2.5221;1.6868,.1095,2.9616;2.4689,-.6417,2.778;1.6373,.2438,4.0501;.7355,-.3408,2.6489;2.1243,5.5411,2.8299;1.9234,6.6087,2.7479;2.0801,5.2278,3.872;3.1004,5.3059,2.4126;-.2808,5.036,2.5828;-.3064,4.7653,3.6376;-.5321,6.088,2.4551;-.9722,4.4109,2.0212;1.2593,3.7519,2.2301;1.0732,2.3143,2.4622; Gaussian 16 GINC-IRENE4578 PENASFRA me_biphenylene_h2 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 0 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,18.4/rA:38nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s20;s19;/rC:1.8275,2.4688,-.2293;1.9127,2.5381,-1.635;1.5839,4.0209,-1.5802;1.4957,3.9175,-.1672;1.3797,5.2088,-2.2188;1.1932,4.9802,.6155;1.072,6.3255,-1.3894;1.4405,5.3273,-3.2937;.9771,6.229,-.0168;.9025,7.2902,-1.8534;.7361,7.1116,.5651;2.2182,1.4255,-2.3734;2.2978,1.4123,-3.4539;2.4308,.2543,-1.6065;2.6727,-.6668,-2.1275;2.3477,.232,-.2172;2.0386,1.3755,.5712;2.5303,-.713,.2872;2.0167,1.504,2.193;1.093,4.7871,2.0675;3.4361,2.1668,2.6853;3.7098,3.0826,2.1401;3.4335,2.4103,3.7569;4.2646,1.4643,2.5221;1.6868,.1095,2.9616;2.4689,-.6417,2.778;1.6373,.2438,4.0501;.7355,-.3408,2.6489;2.1243,5.5411,2.8299;1.9234,6.6087,2.7479;2.0801,5.2278,3.872;3.1004,5.3059,2.4126;-.2808,5.036,2.5828;-.3064,4.7653,3.6376;-.5321,6.088,2.4551;-.9722,4.4109,2.0212;1.2593,3.7519,2.2301;1.0732,2.3143,2.4622; me_biphenylene_h2 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 38 29 33 37 22 23 24 26 27 28 30 31 32 34 35 36 1.4099 1.4875 1.3713 1.5198 1.3698 1.4195 1.364 1.3541 1.4247 1.0831 1.4163 1.4682 1.3792 1.0839 1.0843 1.0834 1.416 1.0856 1.392 1.4229 1.0866 1.6271 1.642 1.6261 1.2725 1.4877 1.4882 1.061 1.1004 1.0989 1.0984 1.0999 1.0978 1.0979 1.0894 1.089 1.0873 1.0893 1.0891 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 21 21 25 6 6 6 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 38 25 38 38 29 33 37 33 37 37 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 90.4173 127.7222 141.8468 89.9368 120.7293 149.3313 88.7559 149.9006 121.3424 90.8874 146.9664 122.1461 116.259 123.47 120.2709 117.905 118.9265 123.1663 122.6391 118.8278 118.5328 119.7043 120.7996 119.496 124.325 114.4123 121.2626 118.3781 123.017 118.6045 123.5749 117.8538 118.5713 110.5332 121.1216 128.2131 108.6051 113.9636 105.7267 112.3262 108.6935 107.1978 113.1298 112.5489 105.6121 112.1929 107.894 104.7651 113.7341 112.3167 110.4463 107.4148 105.726 106.7554 111.2549 111.8909 113.1362 106.3252 106.7693 107.065 109.2842 108.4487 108.4217 110.2729 110.3968 109.9672 108.3818 109.5057 108.1626 110.3757 110.0045 110.3554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 17 17 25 25 25 38 38 38 17 17 17 21 21 21 38 38 38 6 6 6 33 33 33 37 37 37 6 6 6 29 29 29 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 37 29 33 37 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 38 21 25 38 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 0.3718 179.9491 -178.5211 1.0562 -0.3981 179.5341 178.1843 -1.8835 -1.249 174.9013 -179.4568 -3.3065 -0.3897 179.1486 -179.6773 -0.139 179.9412 -0.0848 -0.8877 179.0864 0.3694 -179.5869 -179.3595 0.6842 -179.6371 0.3983 -0.1775 179.8579 179.339 -1.1908 -0.7411 178.7292 -0.2239 179.9552 179.742 -0.079 0.3317 -179.7549 -179.1143 0.799 115.7064 -115.8239 -2.0863 -64.8529 63.6168 177.3544 0.1518 -179.7626 179.9733 0.0588 179.7327 -0.4718 -0.2924 179.5031 0.1957 -179.7808 179.9908 0.0143 0.6133 -175.1917 -179.4104 4.7847 -77.2787 156.6878 39.2166 98.1315 -27.902 -145.3732 49.8081 172.0764 -68.8711 176.7873 -60.9443 58.1081 -64.7632 57.5051 176.5576 63.7183 -177.509 -56.4709 -60.3346 58.4381 179.4762 -179.662 -60.8893 60.1488 68.3312 -171.4238 -52.0477 -60.3223 59.9226 179.2987 -175.2173 -54.9723 64.4037 173.6248 -65.9146 54.3889 -57.4174 63.0432 -176.6533 59.3707 179.8313 -59.8652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00193 0.00233 0.00265 0.00300 0.00331 0.00411 0.00902 0.01152 0.01381 0.01513 0.01632 0.01781 0.01900 0.02047 0.02061 0.02393 0.02458 0.02651 0.02787 0.02905 0.03228 0.03309 0.03413 0.03617 0.03758 0.03935 0.03976 0.04044 0.04359 0.04675 0.04690 0.04760 0.04800 0.04919 0.05737 0.07507 0.09129 0.09488 0.10064 0.10258 0.10577 0.10853 0.10937 0.11371 0.11618 0.11923 0.12217 0.12329 0.13152 0.13220 0.13412 0.13775 0.14038 0.14638 0.14733 0.15452 0.15793 0.17240 0.17403 0.17611 0.17981 0.18423 0.18822 0.19141 0.19382 0.20205 0.20412 0.20796 0.21512 0.22563 0.22839 0.24498 0.26545 0.27545 0.30462 0.31891 0.32174 0.32371 0.32527 0.32638 0.32681 0.33121 0.33303 0.33439 0.33926 0.34936 0.35057 0.35116 0.35266 0.35496 0.35598 0.35683 0.35794 0.36004 0.36257 0.36354 0.36425 0.36763 0.38579 0.39738 0.44817 0.46345 0.48117 0.51071 0.52032 0.53221 0.90155 Angle between quadratic step and forces= 75.96 degrees. 1 2 0.00038885 0.00000032 0.00000009 0.00000004 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 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 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 2.66441 2.81089 2.59146 2.87196 2.58861 2.68248 2.57766 2.55887 2.69228 2.04686 2.67651 2.77448 2.60630 2.04818 2.04901 2.04742 2.67594 2.05146 2.63042 2.68898 2.05335 3.07479 3.10299 3.07287 2.40469 2.81133 2.81236 2.00496 2.07947 2.07670 2.07570 2.07847 2.07463 2.07478 2.05869 2.05793 2.05476 2.05848 2.05817 2.05627 1.57808 2.22917 2.47569 1.56969 2.10712 2.60632 1.54908 2.61626 2.11782 1.58629 2.56505 2.13185 2.02910 2.15496 2.09912 2.05783 2.07566 2.14966 2.14046 2.07394 2.06879 2.08923 2.10835 2.08560 2.16988 1.99687 2.11643 2.06609 2.14705 2.07004 2.15679 2.05694 2.06946 1.92917 2.11397 2.23774 1.89552 1.98904 1.84528 1.96046 1.89706 1.87095 1.97449 1.96435 1.84328 1.95814 1.88311 1.82850 1.98503 1.96030 1.92765 1.87474 1.84527 1.86323 1.94176 1.95286 1.97460 1.85572 1.86348 1.86864 1.90737 1.89279 1.89231 1.92462 1.92679 1.91929 1.89162 1.91123 1.88779 1.92642 1.91994 1.92606 0.00649 3.14070 -3.11578 0.01843 -0.00695 3.13346 3.10990 -0.03287 -0.02180 3.05260 -3.13211 -0.05771 -0.00680 3.12673 -3.13596 -0.00243 3.14057 -0.00148 -0.01549 3.12565 0.00645 -3.13438 -3.13041 0.01194 -3.13526 0.00695 -0.00310 3.13911 3.13006 -0.02078 -0.01293 3.11941 -0.00391 3.14081 3.13709 -0.00138 0.00579 -3.13732 -3.12613 0.01395 2.01946 -2.02151 -0.03641 -1.13190 1.11032 3.09542 0.00265 -3.13745 3.14113 0.00103 3.13693 -0.00823 -0.00510 3.13292 0.00342 -3.13777 3.14143 0.00025 0.01070 -3.05767 -3.13130 0.08351 -1.34877 2.73472 0.68446 1.71272 -0.48698 -2.53724 0.86931 3.00330 -1.20203 3.08552 -1.06368 1.01418 -1.13033 1.00365 3.08151 1.11209 -3.09812 -0.98560 -1.05304 1.01994 3.13245 -3.13569 -1.06272 1.04980 1.19261 -2.99191 -0.90840 -1.05282 1.04585 3.12935 -3.05812 -0.95945 1.12406 3.03032 -1.15043 0.94927 -1.00212 1.10031 -3.08318 1.03621 3.13865 -1.04485 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 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 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00005 -0.00005 -0.00007 -0.00008 0.00015 0.00002 0.00003 -0.00003 -0.00010 -0.00000 0.00006 0.00004 0.00005 -0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00003 -0.00006 0.00004 0.00001 0.00005 0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00063 0.00069 0.00009 0.00003 0.00112 -0.00089 0.00020 -0.00028 -0.00036 0.00088 0.00080 0.00003 -0.00118 0.00104 -0.00017 0.00010 0.00019 -0.00108 -0.00099 -0.00003 -0.00073 0.00068 -0.00002 0.00125 0.00120 -0.00017 -0.00022 -0.00111 -0.00103 0.00017 0.00025 0.00021 0.00017 0.00026 0.00022 -0.00013 -0.00018 -0.00022 -0.00027 0.00056 0.00055 0.00053 0.00064 0.00064 0.00062 -0.00006 -0.00001 -0.00002 0.00003 -0.00015 -0.00025 -0.00006 -0.00016 0.00004 0.00014 -0.00006 0.00004 0.00022 0.00030 0.00012 0.00021 -0.00055 -0.00044 -0.00039 -0.00064 -0.00054 -0.00048 -0.00022 -0.00018 -0.00023 -0.00031 -0.00027 -0.00032 -0.00024 -0.00021 -0.00025 -0.00019 -0.00024 -0.00026 -0.00015 -0.00020 -0.00022 -0.00030 -0.00035 -0.00036 0.00009 0.00008 0.00007 0.00011 0.00010 0.00008 0.00002 0.00001 0.00000 0.00021 0.00023 0.00022 0.00022 0.00024 0.00023 0.00031 0.00033 0.00032 0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00006 0.00007 -0.00007 0.00003 0.00005 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00005 -0.00005 -0.00007 -0.00008 0.00015 0.00002 0.00003 -0.00003 -0.00010 -0.00000 0.00006 0.00004 0.00005 -0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00003 -0.00006 0.00004 0.00001 0.00005 0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00063 0.00069 0.00009 0.00003 0.00112 -0.00089 0.00020 -0.00028 -0.00036 0.00088 0.00080 0.00003 -0.00118 0.00104 -0.00017 0.00010 0.00019 -0.00108 -0.00099 -0.00003 -0.00073 0.00068 -0.00002 0.00125 0.00120 -0.00017 -0.00022 -0.00111 -0.00103 0.00017 0.00025 0.00021 0.00017 0.00026 0.00022 -0.00013 -0.00018 -0.00022 -0.00027 0.00056 0.00055 0.00053 0.00064 0.00064 0.00062 -0.00006 -0.00001 -0.00002 0.00003 -0.00015 -0.00025 -0.00006 -0.00016 0.00004 0.00014 -0.00006 0.00004 0.00022 0.00030 0.00012 0.00021 -0.00055 -0.00044 -0.00039 -0.00064 -0.00054 -0.00048 -0.00022 -0.00018 -0.00023 -0.00031 -0.00027 -0.00032 -0.00024 -0.00021 -0.00025 -0.00019 -0.00024 -0.00026 -0.00015 -0.00020 -0.00022 -0.00030 -0.00035 -0.00036 0.00009 0.00008 0.00007 0.00011 0.00010 0.00008 0.00002 0.00001 0.00000 0.00021 0.00023 0.00022 0.00022 0.00024 0.00023 0.00031 0.00033 0.00032 2.66443 2.81087 2.59146 2.87197 2.58859 2.68249 2.57765 2.55886 2.69230 2.04686 2.67651 2.77450 2.60629 2.04818 2.04901 2.04741 2.67597 2.05146 2.63040 2.68899 2.05336 3.07485 3.10292 3.07295 2.40462 2.81136 2.81241 2.00487 2.07947 2.07670 2.07569 2.07846 2.07464 2.07477 2.05868 2.05793 2.05475 2.05847 2.05817 2.05627 1.57809 2.22919 2.47565 1.56969 2.10712 2.60633 1.54908 2.61625 2.11783 1.58629 2.56507 2.13183 2.02911 2.15496 2.09911 2.05786 2.07561 2.14967 2.14045 2.07393 2.06881 2.08922 2.10834 2.08562 2.16990 1.99687 2.11641 2.06607 2.14706 2.07005 2.15678 2.05694 2.06946 1.92916 2.11392 2.23780 1.89557 1.98899 1.84521 1.96038 1.89721 1.87097 1.97451 1.96432 1.84318 1.95813 1.88317 1.82854 1.98508 1.96029 1.92759 1.87474 1.84529 1.86323 1.94174 1.95281 1.97464 1.85573 1.86352 1.86864 1.90737 1.89276 1.89231 1.92463 1.92681 1.91929 1.89164 1.91121 1.88778 1.92644 1.91994 1.92608 0.00646 3.14007 -3.11509 0.01852 -0.00692 3.13458 3.10902 -0.03267 -0.02208 3.05224 -3.13124 -0.05691 -0.00677 3.12555 -3.13492 -0.00259 3.14066 -0.00129 -0.01658 3.12466 0.00642 -3.13511 -3.12973 0.01193 -3.13401 0.00815 -0.00327 3.13889 3.12895 -0.02181 -0.01276 3.11966 -0.00370 3.14098 3.13735 -0.00116 0.00566 -3.13750 -3.12635 0.01368 2.02001 -2.02095 -0.03588 -1.13126 1.11096 3.09603 0.00259 -3.13746 3.14111 0.00106 3.13677 -0.00848 -0.00516 3.13276 0.00346 -3.13763 3.14138 0.00029 0.01092 -3.05737 -3.13119 0.08371 -1.34932 2.73428 0.68407 1.71207 -0.48752 -2.53772 0.86910 3.00312 -1.20226 3.08521 -1.06395 1.01386 -1.13057 1.00345 3.08126 1.11190 -3.09836 -0.98586 -1.05319 1.01974 3.13224 -3.13599 -1.06307 1.04943 1.19270 -2.99183 -0.90834 -1.05272 1.04595 3.12944 -3.05810 -0.95943 1.12406 3.03053 -1.15020 0.94948 -1.00190 1.10055 -3.08295 1.03653 3.13898 -1.04452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001850 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.413223e-08 0.000000 1.409947 0.000000 2.071942 1.519777 0.000000 1.487461 2.056950 1.419506 0.000000 3.415502 2.785197 1.364038 2.426911 0.000000 2.724570 3.398015 2.427767 1.354097 2.849593 0.000000 4.097649 3.887387 2.368529 2.733506 1.424692 2.417465 0.000000 4.208427 3.279294 2.159502 3.430115 1.083149 3.932372 2.181453 0.000000 3.861008 4.137224 2.772740 2.373768 2.459973 1.416348 1.379192 3.430106 0.000000 5.171009 4.863213 3.350766 3.817185 2.166471 3.393598 1.083851 2.493346 2.122489 0.000000 4.835077 5.209778 3.856616 3.363905 3.432877 2.180465 2.133180 4.309271 1.084289 2.430786 0.000000 2.416239 1.369833 2.787019 3.405780 3.878148 4.756087 5.127609 4.083573 5.492487 6.032927 6.569867 0.000000 3.425642 2.173493 3.290180 4.209717 4.096576 5.523625 5.468556 4.011005 6.062884 6.249692 7.146567 1.083446 0.000000 2.676666 2.342013 3.860706 4.045340 5.101623 5.366867 6.225229 5.437162 6.351172 7.204233 7.389897 1.416046 2.184361 0.000000 3.761615 3.330431 4.843516 5.122895 6.016881 6.449994 7.211126 6.229586 7.408285 8.156186 8.456055 2.155213 2.494452 1.085584 0.000000 2.296573 2.741851 4.098408 3.783028 5.450867 4.957029 6.335064 6.020822 6.154930 7.388165 7.109074 2.467947 3.445538 1.391957 2.136103 0.000000 1.371344 2.496903 3.439862 2.702074 4.786579 3.702740 5.411127 5.559764 5.002852 6.492518 5.882108 2.950475 4.033520 2.480538 3.443298 1.422950 0.000000 3.299181 3.826997 5.176114 4.766331 6.532299 5.857316 7.380941 7.106013 7.120118 8.442954 8.032495 3.427764 4.308864 2.128740 2.419377 1.086588 2.164340 0.000000 2.614309 3.966625 4.556212 3.415689 5.796130 3.905233 6.080572 6.712210 5.318840 7.148150 5.977960 4.571579 5.654633 4.021124 4.879557 2.745304 1.627108 2.968320 0.000000 3.345102 4.408942 3.759485 2.431538 4.316490 1.468192 3.783788 5.399534 2.537097 4.655716 2.790707 5.682304 6.582328 5.986200 7.059725 5.248212 3.843467 5.957075 3.412934 0.000000 3.342708 4.595996 5.006191 3.868621 6.126313 4.150831 6.283825 7.051145 5.463457 7.298520 6.019681 5.255770 6.289175 4.804924 5.636947 3.654069 2.654911 3.855435 1.642029 3.569018 0.000000 3.087763 4.216338 4.386365 3.304967 5.380491 3.501199 5.470985 6.301916 4.692538 6.444644 5.249458 5.034181 6.006345 4.865416 5.774661 3.941873 2.858121 4.385357 2.315533 3.123879 1.100411 0.000000 4.297988 5.603709 5.873585 4.628695 6.910708 4.635875 6.884009 7.886142 5.904011 7.854651 6.290182 6.326730 7.367537 5.866802 6.683848 4.660165 3.628415 4.754936 2.296596 3.739170 1.098940 1.772687 0.000000 3.810397 4.895522 5.527286 4.573510 6.694750 5.042802 7.008842 7.531376 6.321091 8.024376 6.940649 5.306212 6.291533 4.676801 5.356802 3.563272 2.961309 3.569803 2.272201 4.615941 1.098415 1.752892 1.763565 0.000000 3.970935 5.203654 5.994759 4.932188 7.275510 5.428786 7.612361 8.149524 6.842744 8.681173 7.461724 5.520579 6.574854 4.630521 5.241561 3.249064 2.727802 2.922382 1.626095 4.799213 2.714603 3.688822 2.996225 2.945154 0.000000 4.373882 5.467648 6.443327 5.514274 7.770587 6.157082 8.237758 8.576240 7.565921 9.317695 8.247060 5.556391 6.563853 4.475249 4.909832 3.122349 3.020705 2.492573 2.269504 5.645378 2.971824 3.977129 3.347141 2.779441 1.099879 0.000000 4.827039 6.136764 6.780029 5.594746 8.000976 5.867462 8.178914 8.933730 7.266246 9.221919 7.754024 6.557075 7.623033 5.711931 6.329619 4.325991 3.680324 3.983965 2.276102 4.986872 2.965869 4.000327 2.829513 3.275212 1.097845 1.758927 0.000000 4.167845 5.293982 6.134278 5.161523 7.409936 5.714682 7.801351 8.242526 7.094146 8.861820 7.738299 5.526527 6.538995 4.619171 5.164683 3.337969 2.993516 2.989591 2.291857 5.173158 3.685466 4.563520 4.009414 3.966007 1.097927 1.764086 1.765827 0.000000 4.345794 5.384982 4.695927 3.466080 5.114084 2.466739 4.418692 6.165346 3.145337 5.146466 3.085979 6.634863 7.520836 6.908367 7.963359 6.125460 4.739303 6.763399 4.088436 1.487691 3.623190 3.005640 3.517836 4.614720 5.450782 6.192597 5.457774 6.046315 0.000000 5.100133 5.981559 5.054079 3.990356 5.188703 2.780614 4.233397 6.194774 2.946728 4.762238 2.535241 7.292430 8.099634 7.719825 8.789975 7.045119 5.668942 7.747888 5.135597 2.114362 4.692776 3.999192 4.574357 5.656519 6.507012 7.270925 6.503036 7.050968 1.089410 0.000000 4.949395 6.130994 5.606107 4.286379 6.130877 3.384084 5.468326 7.194801 4.164319 6.198428 4.036174 7.313093 8.262768 7.407565 8.431595 6.461502 5.073161 6.953145 4.085300 2.103462 3.552006 3.202700 3.127841 4.556088 5.213519 5.983236 5.006831 5.857738 1.089010 1.787428 0.000000 4.080329 5.045204 4.460144 3.340329 4.941599 2.640558 4.428160 5.942789 3.355954 5.192988 3.501975 6.224267 7.086571 6.489984 7.514584 5.764278 4.468334 6.408539 3.959447 2.101872 3.168762 2.321347 3.209788 4.015618 5.413195 5.992197 5.517902 6.126498 1.087330 1.787394 1.782397 0.000000 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5.178605 3.511761 6.197101 7.047098 6.482118 7.502062 5.787549 4.514512 6.444250 4.172895 2.099635 4.990946 4.868229 5.140504 6.029665 5.143587 6.159757 5.318870 5.088103 3.393971 3.707104 3.661772 4.188048 1.088132 1.783696 1.787380 0.000000 2.831605 4.103552 3.833470 2.414547 4.682814 2.029703 4.445058 5.746847 3.356167 5.414949 3.785947 5.246326 6.233756 5.322128 6.364908 4.423115 3.001102 5.032480 2.372428 1.060977 2.730972 2.541882 2.976289 3.788171 3.739726 4.589952 3.970219 4.147359 2.075778 2.978242 2.355323 2.416102 2.036015 2.336556 2.952491 2.336096 0.000000 2.799480 4.188286 4.417434 3.108407 5.512078 3.245265 5.560969 6.507149 4.634615 6.588904 5.169842 5.048157 6.108418 4.758196 5.701827 3.624821 2.321458 4.002244 1.272505 2.504233 2.378006 2.765182 2.693834 3.303217 2.342449 3.284156 2.669577 2.682970 3.413548 4.387076 3.389702 3.614136 3.042336 3.048348 4.101024 2.962034 1.468156 0.000000 0.5319958 0.4096410 0.2550885 1 -701.203160719 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 1.51D+02 6.79D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 1.31D+01 5.32D-01. 114 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 3.14D-01 1.24D-01. 114 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 3.19D-03 8.44D-03. 114 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 3.22D-05 5.20D-04. 114 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 2.41D-07 3.80D-05. 112 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 1.74D-09 2.57D-06. 46 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 1.06D-11 1.96D-07. 3 vectors produced by pass 8 Test12= 2.97D-14 1.00D-09 XBig12= 5.75D-14 1.72D-08. 3 vectors produced by pass 9 Test12= 2.97D-14 1.00D-09 XBig12= 3.79D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 848 with 117 vectors. Isotropic polarizability for W= 0.000000 254.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.344691 -0.333344 -0.324571 -0.300117 -0.276157 0.004218 0.019782 0.030651 0.044077 0.047954 1.092618 1.363014 1.154912 1.161033 1.249453 1.232311 1.284958 0.166760 0.123178 0.132696 6.980218453828D+02 PT74080.300S 2023-01-16T18:10:12.000 -10.31699 -10.31458 -10.31053 -10.30688 -10.29771 -10.28636 -10.28211 -10.28189 -10.27344 -10.25457 -10.21510 -10.20488 -6.75484 -1.13759 -1.01760 -0.95454 -0.90336 -0.88341 -0.86869 -0.83821 -0.82338 -0.79423 -0.75934 -0.74305 -0.73503 -0.72286 -0.69264 -0.66613 -0.64458 -0.62690 -0.60881 -0.60058 -0.57963 -0.55532 -0.54891 -0.53768 -0.53432 -0.52439 -0.51374 -0.50961 -0.50874 -0.50501 -0.49045 -0.47018 -0.46300 -0.45441 -0.44616 -0.43383 -0.43114 -0.42380 -0.41889 -0.41033 -0.37622 -0.36758 -0.34469 -0.33334 -0.32457 -0.30012 -0.27616 0.00422 0.01978 0.03065 0.04408 0.04795 0.05225 0.05878 0.06121 0.06805 0.07472 0.07541 0.07834 0.08600 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1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88448 0.18232 0.21840 0.23765 0.76044 0.46233 0.49934 0.52681 0.43392 0.37090 0.16113 0.11385 -0.16674 0.02485 -0.18303 -0.05686 0.02662 0.01043 0.01912 0.01367 0.01131 1.10447 0.88454 0.17661 0.21502 0.24002 0.76121 0.45027 0.50010 0.53773 0.45052 0.34502 0.10238 0.15860 -0.15390 -0.03971 -0.02228 0.05598 0.02321 0.01207 0.01916 0.01320 0.01183 1.10453 0.88450 0.16828 0.22712 0.23195 0.76687 0.43351 0.51714 0.52837 0.43992 0.33318 0.12699 0.15089 0.17158 -0.02059 -0.05371 0.04146 0.02320 0.00892 0.01946 0.01391 0.01505 1.10445 0.88440 0.16706 0.23195 0.23955 0.76760 0.42949 0.52596 0.53336 0.41511 0.30533 0.13912 0.16600 0.06645 -0.00694 0.03028 -0.01122 0.01964 0.01107 0.02165 0.01242 0.01565 1.10440 0.88470 0.17444 0.23068 0.23279 0.75222 0.44464 0.52710 0.52247 0.49844 0.35603 0.17671 0.23992 -0.04112 0.04102 -0.01677 0.08085 0.01747 0.00492 0.01716 0.00866 0.01013 1.10439 0.88466 0.20429 0.24541 0.18676 0.74526 0.50347 0.54813 0.45601 0.44638 0.39812 0.23824 -0.01156 -0.03688 -0.06245 0.04972 -0.05432 0.03065 0.01006 0.02402 0.01031 0.01236 1.10444 0.88475 0.17173 0.22758 0.23435 0.75555 0.43686 0.52105 0.52562 0.44507 0.35470 0.24886 0.17479 0.14517 0.00249 0.06942 -0.07182 0.01515 0.01092 0.01948 0.00705 0.00518 0.27089 0.49409 0.02283 -0.03040 0.00578 0.00434 0.01485 1.10438 0.88472 0.17925 0.22355 0.23674 0.75045 0.45084 0.51144 0.52951 0.46270 0.37917 0.21761 0.18095 0.23598 0.04938 0.08848 0.07743 0.01149 0.01003 0.02142 0.00656 0.00709 0.27201 0.49115 0.01631 -0.04848 0.00615 0.01250 0.00603 0.27133 0.49154 0.03475 -0.03381 0.00680 0.01165 0.00707 1.10440 0.88470 0.17618 0.23011 0.23214 0.75072 0.44726 0.52814 0.51828 0.49897 0.36263 0.17792 0.25538 0.08818 0.04499 0.01339 0.11728 0.01825 0.00502 0.01654 0.00881 0.01050 0.27147 0.49597 0.03236 -0.03686 0.00608 0.00433 0.01465 1.10446 0.88473 0.17024 0.22523 0.23684 0.75633 0.43229 0.51523 0.53022 0.44554 0.36780 0.22533 0.17873 0.17136 0.01213 0.01283 -0.01106 0.01390 0.01014 0.02124 0.00649 0.00584 0.27279 0.49482 0.03177 -0.04432 0.00636 0.01156 0.00643 1.10448 0.88471 0.16893 0.22829 0.23351 0.75629 0.42852 0.52154 0.52560 0.47453 0.36901 0.27414 0.17352 -0.17894 0.01807 0.00606 -0.04695 0.01665 0.00919 0.01994 0.00744 0.00507 1.10462 0.88454 0.14609 0.22062 0.25359 0.76712 0.38047 0.51159 0.57495 0.53139 0.30435 0.17835 0.18925 -0.11413 -0.06099 -0.21976 0.10695 0.01078 0.01076 0.02342 0.00771 0.00879 0.27331 0.48775 0.04945 -0.04498 0.00588 0.01174 0.00663 1.13196 0.85514 0.15773 0.16337 0.16363 0.59086 0.36883 0.37326 0.37878 0.19135 0.13869 0.16357 0.11299 0.40509 0.12253 0.06760 0.11056 0.03704 0.01427 0.01880 0.01687 0.03052 1.09542 0.89591 0.25126 0.28106 0.25200 0.85758 0.59650 0.63986 0.59740 0.69176 0.37171 0.44853 0.36570 -0.39122 -0.04566 -0.02045 -0.08268 0.00997 0.00931 0.00461 0.00880 0.00538 1.10435 0.88490 0.22349 0.20729 0.20675 0.73211 0.52511 0.48927 0.48704 0.51098 0.39686 0.35395 0.34469 0.02396 -0.00846 -0.00592 0.00244 0.01105 0.00249 0.00644 0.00508 0.00980 0.27195 0.49046 0.13142 -0.02203 0.00682 0.00985 0.00708 0.27067 0.48807 0.08631 -0.00122 0.00616 0.00540 0.01162 0.26959 0.48543 0.07682 -0.03564 0.00989 0.00835 0.00526 1.10432 0.88492 0.20653 0.22256 0.21110 0.73007 0.48750 0.52556 0.49733 0.50699 0.34262 0.38908 0.36270 0.05461 0.00563 -0.05492 0.02200 0.01368 0.00190 0.00267 0.00343 0.01271 0.27000 0.49105 0.09451 -0.00739 0.00871 0.00926 0.00566 0.27059 0.49048 0.09093 -0.01093 0.00518 0.00635 0.01211 0.27074 0.48900 0.08600 -0.02041 0.01024 0.00725 0.00601 1.10438 0.88480 0.20413 0.21587 0.21698 0.74143 0.49396 0.51603 0.51787 0.52071 0.24530 0.28136 0.29470 0.12165 -0.04692 0.01052 0.01669 0.01320 0.01151 0.00734 0.01417 0.01004 0.27161 0.47138 0.01561 0.00436 0.00403 0.01313 0.00438 0.27073 0.46989 0.00651 -0.00919 0.00382 0.00493 0.01290 0.27032 0.46578 -0.00112 0.01965 0.01198 0.00485 0.00534 1.10438 0.88481 0.17896 0.23131 0.22651 0.74145 0.44801 0.54403 0.53565 0.52146 0.16069 0.33740 0.33100 0.10748 -0.04928 0.00809 0.03201 0.01355 0.01131 0.00522 0.01587 0.01044 0.27062 0.47015 0.00819 -0.00237 0.00306 0.00540 0.01321 0.27163 0.46941 0.01828 0.00809 0.00387 0.01296 0.00480 0.26999 0.46854 -0.01177 -0.00181 0.00717 0.00768 0.00678 0.24172 0.36894 0.09724 0.02150 0.00606 0.03591 0.00598 0.26118 0.57896 0.31814 -0.15779 0.00502 0.00346 0.00234 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 C C 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 H H 0.344636 0.153940 -0.132527 -0.068402 -0.266861 0.066984 -0.288378 0.217620 -0.619181 0.244325 0.210670 -0.489803 0.212005 -0.315832 0.220586 0.000386 0.179537 0.210219 -0.613435 0.157278 -0.513665 0.104451 0.132982 0.180303 -0.532969 0.128209 0.135290 0.151184 -0.395734 0.215495 0.240408 0.223195 -0.400347 0.231732 0.210957 0.253415 0.222639 -0.011310 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 33 C C C C C C C C C C C C B N C C C C 0.344636 0.153940 -0.132527 -0.068402 -0.049241 0.066984 -0.044053 -0.408512 -0.277798 -0.095246 0.210604 0.179537 -0.624745 0.379918 -0.095930 -0.118286 0.283364 0.295757 0.00000 165.221 -39.143 327.372 -4.153 -0.852 269.680 170.941 -29.725 293.578 -6.125 1.071 255.303 -7.9540 -0.0006 -0.0006 0.0004 1.7214 8.1952 31.3792 78.7634 84.9001 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1657 78.7357 84.8542 98.1706 123.6248 131.7165 151.7286 167.7861 207.3543 212.0754 229.6486 231.0426 257.1994 273.8932 289.6126 298.9132 317.2804 370.1143 378.1724 398.7969 462.7904 478.9751 512.1455 540.6853 555.8320 599.9437 619.3880 640.9264 657.8564 726.4505 734.7651 748.7844 756.5958 773.2964 789.2159 790.5018 811.8375 824.5264 879.6945 894.2248 923.5837 933.7473 956.9674 973.9433 990.7251 1005.2225 1007.9655 1025.7671 1038.4278 1048.7678 1054.6242 1083.8660 1087.4955 1145.2584 1160.9511 1170.4078 1179.3544 1186.6036 1197.6103 1201.7991 1215.9072 1245.3161 1264.2395 1296.0797 1302.3659 1313.6392 1317.2163 1408.7276 1434.1045 1449.7720 1467.5425 1470.3449 1476.6571 1477.5016 1480.6697 1482.6605 1489.9434 1491.0309 1498.0203 1504.5757 1513.0058 1516.1913 1524.4120 1575.5726 1648.5594 1665.7011 1693.6119 1755.7041 2040.3558 2818.3597 2982.6989 2991.5280 3042.1879 3050.6486 3058.3343 3063.2136 3081.1780 3086.8092 3168.7216 3179.5229 3183.4032 3187.6446 3191.1323 3193.9525 3198.4452 3207.5187 3210.3228 3219.2348 3.4102 3.5664 2.9768 3.0959 3.0343 2.8421 3.2618 3.2297 1.1152 1.2628 1.5271 1.3017 1.2523 3.1500 2.2841 3.4120 2.7472 4.3163 2.9907 4.6891 4.3297 3.1278 3.1622 3.2862 3.5126 5.2048 4.0184 4.2580 4.5352 2.8540 2.9394 5.1194 1.3633 1.6250 2.4948 1.3308 2.2915 2.1356 4.0396 1.4718 1.3591 1.4185 3.0199 2.1614 1.3146 5.9958 1.3528 2.2289 1.9524 2.3632 2.1617 1.3416 1.5427 2.0113 2.4410 1.9725 1.5110 1.6284 1.9410 1.6421 2.0953 2.0776 1.7655 2.1625 1.2779 1.4425 2.2896 2.3363 2.4634 1.1417 1.0551 1.1197 1.1083 1.0797 1.1122 1.0899 1.1961 1.3144 2.1141 1.0597 1.2259 1.2404 5.1694 1.2728 7.9169 7.1147 6.6671 8.6340 1.0627 1.0922 1.0369 1.0372 1.0974 1.0977 1.0991 1.0997 1.0314 1.0322 1.0864 1.1082 1.1072 1.0924 1.1045 1.0905 1.1075 1.0932 1.0955 1.0966 0.0020 0.0130 0.0126 0.0176 0.0273 0.0291 0.0442 0.0536 0.0283 0.0335 0.0474 0.0409 0.0488 0.1392 0.1129 0.1796 0.1629 0.3484 0.2520 0.4394 0.5464 0.4228 0.4887 0.5660 0.6394 1.1038 0.9083 1.0306 1.1564 0.8874 0.9350 1.6911 0.4598 0.5725 0.9155 0.4900 0.8898 0.8554 1.8418 0.6934 0.6830 0.7287 1.6294 1.2080 0.7602 3.5696 0.8098 1.3818 1.2405 1.5315 1.4166 0.9286 1.0749 1.5543 1.9384 1.5920 1.2382 1.3509 1.6402 1.3974 1.8252 1.8983 1.6625 2.1403 1.2771 1.4666 2.3406 2.7316 2.9850 1.4139 1.3388 1.4262 1.4239 1.3887 1.4366 1.4117 1.5644 1.7216 2.7952 1.4134 1.6534 1.6800 7.0778 1.8616 12.6769 11.6306 11.2673 15.6806 2.6066 5.1113 5.4349 5.4687 5.9839 6.0187 6.0568 6.0799 5.7692 5.7946 6.4269 6.6009 6.6108 6.5400 6.6266 6.5546 6.6754 6.6266 6.6523 6.6960 1.4702 3.3748 5.5403 3.7737 3.2414 16.9706 4.7024 0.7585 0.3576 2.2687 2.3576 1.4006 0.9775 1.1371 0.8172 1.4466 4.0365 2.3526 0.9216 3.2262 0.0096 3.9456 0.9742 1.2336 6.1628 1.3445 0.4971 8.7366 1.6685 7.3440 30.3720 2.9877 11.1307 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