Gaussian 16 GINC-IRENE3235 ZOUBRITL Pyrr_Me-H2 DZ ES64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.4441,.4087,.233;1.523,.3007,.1934;2.3266,1.4268,.0777;2.0902,-.9709,.2609;3.7277,1.3507,.0196;1.8578,2.4047,.0301;3.4699,-1.0992,.2113;1.4651,-1.8515,.3516;4.234,.0546,.0924;3.9292,-2.0813,.2623;4.6818,2.6667,-.1847;5.8465,2.3936,.2404;4.1591,3.9417,.6819;3.1801,4.3003,.333;4.0547,3.7242,1.7528;4.8474,4.7915,.5909;4.8008,3.0048,-1.7826;5.4525,3.8696,-1.9618;5.1961,2.1784,-2.3906;3.8162,3.2536,-2.2029;5.6989,-.0456,.0235;6.5526,-.4037,1.3121;6.5584,-.5017,-1.2228;7.94,-.7858,.7614;6.0854,-1.295,1.7612;6.5733,.3528,2.1025;7.6556,-1.3986,-.6174;7.0296,.4016,-1.639;5.9953,-.9455,-2.0477;8.5463,.1196,.6354;8.5003,-1.4585,1.4168;8.5521,-1.4724,-1.2398;7.2693,-2.417,-.4877;6.0624,.9317,-.0232; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Pyrr_Me-H2.log NProcShared=64 Mem=86GB Chk=Pyrr_Me-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Pyrr_Me-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 34 24 25 26 27 28 29 27 30 31 32 33 1.085 1.3883 1.394 1.4043 1.0855 1.3865 1.0837 1.3933 1.6383 1.389 1.0854 1.47 1.2695 1.6278 1.6376 1.0995 1.0978 1.0973 1.0976 1.0995 1.099 1.5867 1.5811 1.0438 1.5408 1.102 1.0943 1.541 1.1005 1.0929 1.5354 1.097 1.0937 1.0939 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 9 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 34 23 34 34 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.8646 119.5798 120.5556 122.483 118.9705 118.5466 119.1826 120.7016 120.1158 114.2517 122.8657 122.827 118.2661 120.2093 121.5243 125.2607 115.0303 119.7074 108.6459 112.073 109.2583 106.5476 107.7312 112.397 111.8708 113.2436 111.1646 106.827 106.2369 107.0966 111.4151 114.2381 110.7823 106.7595 106.9254 106.3079 120.9 126.7511 106.5721 106.4136 93.4576 92.6115 104.4878 106.5846 116.1543 109.0728 114.3691 105.8277 104.2008 107.0999 115.5956 108.7496 115.2772 105.5681 104.6659 109.5111 113.5606 109.1847 112.8063 107.0575 104.6168 113.5383 109.6356 112.7111 109.2398 107.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 34 34 34 9 9 9 22 22 22 34 34 34 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 34 22 23 34 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 33 -179.9005 0.0993 0.171 -179.8292 -179.9143 0.0445 0.0145 179.9732 -0.1961 177.1599 179.8041 -2.8399 -0.1529 -179.9866 179.8881 0.0543 0.0497 179.5851 -177.3075 2.2279 158.3185 40.8544 -84.3998 -24.5505 -142.0146 92.7312 0.1228 -179.3925 179.9543 0.439 107.2469 -103.6683 2.6847 -73.1899 75.8949 -177.7521 -65.4733 55.3168 175.9394 175.8156 -63.3944 57.2282 58.0356 178.8256 -60.5517 -178.7181 -57.6365 62.3792 -60.8608 60.2208 -179.7635 56.2157 177.2974 -62.6869 165.0111 49.6003 -67.9998 10.4242 -104.9866 137.4133 -83.3247 161.2646 43.6645 -138.7591 106.1061 -11.1982 13.8812 -101.2536 141.4421 108.2612 -6.8735 -124.1778 -31.0732 85.87 -154.5249 82.5842 -160.4725 -40.8675 -159.1588 -42.2156 77.3895 -33.2838 -156.5695 83.7565 80.6827 -42.603 -162.277 -161.0409 75.6733 -44.0007 40.7685 164.5869 -76.5438 -76.3992 47.4192 166.2884 164.7047 -71.4769 47.3923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00218 0.00223 0.00266 0.00398 0.00668 0.01322 0.01564 0.01683 0.01796 0.02040 0.02159 0.02193 0.02217 0.02236 0.02338 0.02746 0.03350 0.03652 0.04066 0.04460 0.04732 0.04884 0.04999 0.05033 0.05092 0.05182 0.05235 0.05333 0.05361 0.05836 0.05900 0.06336 0.06693 0.06987 0.07227 0.07358 0.07464 0.08503 0.09329 0.10744 0.13463 0.14511 0.15138 0.15763 0.15857 0.15950 0.15995 0.15999 0.16005 0.16039 0.16058 0.16633 0.17645 0.19710 0.20164 0.21018 0.21444 0.21805 0.21938 0.22291 0.22712 0.22867 0.24012 0.25669 0.26253 0.26825 0.28058 0.30831 0.32325 0.33016 0.33629 0.33726 0.33805 0.33823 0.33899 0.33931 0.33981 0.33999 0.34196 0.34281 0.34588 0.34841 0.35145 0.35363 0.35410 0.35449 0.35575 0.37461 0.41326 0.42247 0.45574 0.46337 0.47165 0.49396 0.75349 -2.32307345e-06 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 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 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 2.05281 2.62742 2.63833 2.65597 2.05387 2.62356 2.05034 2.63900 3.09763 2.63017 2.05413 2.77777 2.40505 3.07953 3.09644 2.07935 2.07555 2.07483 2.07540 2.07992 2.07798 2.81761 2.83394 2.00460 2.87711 2.06504 2.06063 2.91251 2.06007 2.06135 2.91853 2.06722 2.06121 2.06120 2.06367 2.09241 2.08686 2.10392 2.13857 2.07732 2.06729 2.08023 2.10642 2.09653 1.99407 2.14666 2.14124 2.06438 2.10076 2.11803 2.18519 2.00658 2.09141 1.89686 1.95746 1.90443 1.85799 1.87885 1.96503 1.95361 1.97827 1.94165 1.86198 1.85229 1.86881 1.94807 1.99088 1.93620 1.86478 1.86456 1.85205 2.04781 2.03491 1.75287 1.85324 1.86739 1.89458 1.78542 1.89134 1.89726 1.96009 2.01268 1.90925 1.83648 1.88083 1.87862 2.00114 1.96375 1.89672 1.81417 1.91175 1.95440 1.93135 1.96858 1.88331 1.84013 1.94897 1.91628 1.94703 1.93324 1.87882 -3.14128 -0.00006 0.00032 3.14154 -3.13969 0.00107 0.00190 -3.14053 -0.00256 3.08732 3.13941 -0.05390 -0.00165 -3.13809 3.14077 0.00434 0.00286 -3.13886 -3.08720 0.05426 2.77580 0.72642 -1.46316 -0.42182 -2.47120 1.62241 -0.00083 3.14090 3.13555 -0.00590 2.11692 -1.93998 0.10199 -1.02480 1.20149 -3.03973 -1.13659 0.97043 3.07754 3.07414 -1.10202 1.00509 1.01938 3.12640 -1.04967 -3.10292 -0.98719 1.10301 -1.04732 1.06841 -3.12457 0.99508 3.11082 -1.08216 3.02214 0.94879 -1.12468 0.71085 -1.36250 2.84722 -1.31008 2.89975 0.82628 -2.78308 1.35748 -0.68530 -0.46467 -2.60729 1.63312 1.53780 -0.60482 -2.64760 -0.66936 1.39505 -2.79951 1.35479 -2.86398 -0.77535 -2.72519 -0.66078 1.42785 0.03650 -2.08092 2.11970 2.09978 -0.01764 -2.10020 -2.00409 2.16166 0.07910 0.38983 2.50852 -1.68208 -1.66103 0.45766 2.55024 2.51054 -1.65395 0.43863 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00000 -0.00005 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00008 -0.00001 0.00001 0.00001 0.00002 -0.00009 0.00007 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 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 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-0.00013 0.00001 0.00001 -0.00014 0.00001 0.00000 -0.00008 0.00006 0.00006 0.00018 0.00003 0.00005 0.00006 -0.00009 -0.00007 0.00004 -0.00011 -0.00009 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00001 0.00001 -0.00006 -0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00009 0.00015 -0.00004 -0.00009 -0.00002 -0.00000 -0.00007 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00004 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00007 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00008 -0.00015 -0.00000 0.00002 0.00010 -0.00010 -0.00003 -0.00008 0.00009 -0.00008 0.00005 0.00003 -0.00012 -0.00004 0.00015 -0.00001 0.00021 -0.00020 0.00006 -0.00005 0.00000 0.00010 -0.00019 0.00009 -0.00014 0.00010 0.00005 0.00015 0.00009 0.00005 -0.00001 -0.00012 -0.00011 -0.00002 -0.00001 -0.00005 0.00003 0.00001 0.00009 -0.00001 -0.00017 -0.00002 -0.00018 0.00002 0.00003 -0.00006 -0.00006 0.00003 0.00004 -0.00002 0.00012 0.00014 0.00007 0.00001 0.00000 0.00017 0.00017 -0.00009 0.00008 0.00008 -0.00008 0.00008 0.00009 0.00007 0.00009 0.00007 0.00006 0.00008 0.00006 0.00012 0.00014 0.00012 0.00019 0.00014 0.00012 0.00019 0.00014 0.00012 0.00014 0.00009 0.00007 -0.00007 -0.00009 -0.00020 -0.00019 -0.00021 -0.00032 -0.00015 -0.00017 -0.00029 0.00015 0.00031 0.00009 0.00028 0.00043 0.00021 0.00015 0.00030 0.00008 0.00006 0.00023 0.00024 0.00018 0.00035 0.00036 0.00021 0.00038 0.00039 -0.00023 -0.00002 -0.00001 -0.00029 -0.00007 -0.00006 -0.00021 0.00001 0.00002 0.00013 -0.00012 -0.00009 -0.00014 -0.00039 -0.00036 -0.00015 -0.00040 -0.00037 2.05281 2.62742 2.63834 2.65599 2.05387 2.62356 2.05035 2.63903 3.09769 2.63016 2.05414 2.77771 2.40501 3.07950 3.09647 2.07933 2.07556 2.07483 2.07541 2.07994 2.07797 2.81770 2.83409 2.00456 2.87702 2.06501 2.06063 2.91244 2.06005 2.06134 2.91855 2.06723 2.06122 2.06123 2.06365 2.09240 2.08685 2.10393 2.13857 2.07732 2.06729 2.08023 2.10641 2.09654 1.99404 2.14671 2.14123 2.06436 2.10080 2.11801 2.18522 2.00656 2.09140 1.89688 1.95747 1.90444 1.85796 1.87880 1.96507 1.95362 1.97826 1.94165 1.86199 1.85229 1.86880 1.94811 1.99081 1.93623 1.86477 1.86458 1.85206 2.04784 2.03492 1.75287 1.85332 1.86724 1.89457 1.78545 1.89145 1.89716 1.96006 2.01259 1.90935 1.83640 1.88088 1.87866 2.00102 1.96371 1.89687 1.81417 1.91196 1.95419 1.93141 1.96853 1.88331 1.84024 1.94878 1.91637 1.94688 1.93334 1.87887 -3.14113 0.00003 0.00037 3.14153 -3.13980 0.00096 0.00188 -3.14054 -0.00261 3.08736 3.13941 -0.05381 -0.00166 -3.13826 3.14076 0.00416 0.00289 -3.13883 -3.08727 0.05420 2.77583 0.72646 -1.46318 -0.42169 -2.47106 1.62249 -0.00082 3.14090 3.13573 -0.00574 2.11683 -1.93990 0.10207 -1.02488 1.20157 -3.03964 -1.13652 0.97052 3.07761 3.07420 -1.10195 1.00515 1.01950 3.12654 -1.04955 -3.10274 -0.98705 1.10314 -1.04713 1.06856 -3.12444 0.99522 3.11091 -1.08209 3.02207 0.94870 -1.12488 0.71067 -1.36270 2.84690 -1.31024 2.89958 0.82600 -2.78293 1.35778 -0.68521 -0.46439 -2.60686 1.63333 1.53795 -0.60452 -2.64752 -0.66930 1.39528 -2.79927 1.35498 -2.86364 -0.77499 -2.72497 -0.66040 1.42825 0.03627 -2.08094 2.11969 2.09950 -0.01771 -2.10027 -2.00430 2.16167 0.07912 0.38996 2.50840 -1.68217 -1.66118 0.45727 2.54988 2.51039 -1.65435 0.43826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.000769 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.663114e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 34 24 25 26 27 28 29 27 30 31 32 33 1.0863 1.3904 1.3961 1.4055 1.0869 1.3883 1.085 1.3965 1.6392 1.3918 1.087 1.4699 1.2727 1.6296 1.6386 1.1003 1.0983 1.098 1.0983 1.1006 1.0996 1.491 1.4997 1.0608 1.5225 1.0928 1.0904 1.5412 1.0901 1.0908 1.5444 1.0939 1.0907 1.0907 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 9 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 34 23 34 34 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.886 119.5683 120.5457 122.5312 119.0218 118.4469 119.1886 120.6892 120.1222 114.2517 122.9947 122.684 118.2803 120.3648 121.3542 125.2022 114.9687 119.829 108.6822 112.1541 109.1158 106.4548 107.6503 112.5882 111.9338 113.3465 111.2482 106.6835 106.1286 107.0751 111.6164 114.0688 110.9359 106.844 106.8312 106.1148 117.331 116.5917 100.4322 106.1827 106.9937 108.5512 102.2973 108.3659 108.7052 112.3049 115.3179 109.3922 105.2226 107.7636 107.6372 114.6568 112.5145 108.6739 103.9444 109.5355 111.9787 110.6583 112.7915 107.9057 105.4319 111.668 109.7949 111.5564 110.7664 107.6486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 34 34 34 9 9 9 22 22 22 34 34 34 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 34 22 23 34 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -179.9821 -0.0035 0.0183 179.9969 -179.8908 0.0614 0.1088 -179.939 -0.1466 176.8907 179.8747 -3.088 -0.0946 -179.7991 179.9529 0.2485 0.164 -179.8434 -176.8836 3.1089 159.0414 41.6205 -83.8329 -24.1683 -141.5892 92.9574 -0.0475 179.9604 179.6539 -0.3382 121.2905 -111.1528 5.8435 -58.7166 68.8402 -174.1636 -65.1219 55.6016 176.3301 176.1354 -63.1411 57.5874 58.4061 179.1295 -60.1419 -177.7845 -56.5619 63.1981 -60.007 61.2155 -179.0245 57.0141 178.2367 -62.0033 173.1558 54.3615 -64.4396 40.7289 -78.0653 163.1336 -75.0622 166.1436 47.3425 -159.4588 77.7776 -39.2647 -26.6234 -149.3869 93.5708 88.1097 -34.6539 -151.6962 -38.3517 79.9302 -160.4 77.6239 -164.0942 -44.4244 -156.1417 -37.8598 81.81 2.0915 -119.2282 121.45 120.3088 -1.0109 -120.3327 -114.8262 123.8542 4.5323 22.3356 143.7278 -96.3762 -95.1701 26.222 146.118 143.8436 -94.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 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 5 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 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 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 0 168.94609999999994 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3PY 3PZ 21 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53330 0.32885 0.00745 0.00191 0.00258 1.99656 0.67958 0.74490 0.75797 0.55235 0.49013 0.24584 0.17546 0.42636 0.00280 0.00229 0.00660 0.01347 0.01006 1.99655 0.67788 0.75552 0.74404 0.55477 0.53228 0.21507 0.25465 0.43392 0.00274 0.00482 0.00300 0.01102 0.01400 1.99649 0.67608 0.74561 0.74800 0.57228 0.50481 0.20593 0.23970 0.43826 0.00277 0.00520 0.00365 0.01066 0.01258 1.99694 0.68427 0.76391 0.77084 0.48767 0.53554 0.15105 0.14105 0.34595 0.00273 0.00523 0.00588 0.01237 0.00786 0.53212 0.33966 0.00272 0.00686 0.00256 1.99653 0.67626 0.75929 0.73557 0.57676 0.46750 0.21191 0.21482 0.44075 0.00286 0.00656 0.00336 0.00949 0.01251 0.53268 0.32664 0.00380 0.00554 0.00281 1.99657 0.67703 0.60539 0.79633 0.64630 0.43101 0.09867 0.15719 0.44874 0.00408 0.00486 0.00739 0.02118 0.01451 0.53049 0.33489 0.00283 0.00661 0.00286 1.99662 0.49565 0.48030 0.52831 0.53650 0.24787 0.13508 0.14518 0.17884 0.01465 0.00771 0.00980 0.00927 0.01351 0.52483 0.68547 0.00288 0.00166 0.00135 1.99658 0.64448 0.67706 0.71725 0.69069 0.63532 0.34210 0.39241 0.35233 0.00976 0.00189 0.00160 0.00342 0.00761 0.52417 0.39476 0.00560 0.00333 0.00310 0.52518 0.39347 0.00251 0.00309 0.00629 0.52432 0.38716 0.00421 0.00505 0.00265 1.99665 0.64745 0.67321 0.66987 0.73501 0.62434 0.33809 0.32544 0.40603 0.00282 0.00531 0.00600 0.00373 0.00663 0.52409 0.38411 0.00387 0.00482 0.00319 0.52708 0.41290 0.00290 0.00485 0.00420 0.52331 0.38833 0.00567 0.00264 0.00363 1.99731 0.76826 0.83108 0.88630 0.79869 0.84284 0.45288 0.47821 0.41084 0.00996 0.01206 0.00691 0.01080 0.00723 1.99673 0.66057 0.69271 0.71856 0.65570 0.56066 0.22653 0.33129 0.21228 0.00932 0.01082 0.01084 0.00815 0.00865 1.99678 0.66219 0.70085 0.71777 0.64315 0.55227 0.24830 0.32784 0.19893 0.00834 0.00941 0.01224 0.00645 0.00923 1.99686 0.64761 0.69349 0.72611 0.68245 0.60257 0.24773 0.37165 0.26175 0.00859 0.00683 0.00601 0.00680 0.00761 0.52762 0.29651 0.00276 0.00624 0.00185 0.52562 0.27485 0.00200 0.00366 0.00522 1.99680 0.64730 0.68798 0.72460 0.68590 0.59942 0.27799 0.35230 0.26782 0.00815 0.00759 0.00483 0.00914 0.00518 0.52560 0.27550 0.00200 0.00441 0.00473 0.52792 0.29039 0.00370 0.00512 0.00212 0.52625 0.29837 0.00307 0.00595 0.00214 0.52618 0.30195 0.00346 0.00441 0.00344 0.52714 0.29764 0.00454 0.00320 0.00353 0.52803 0.30585 0.00217 0.00682 0.00224 0.46137 0.19700 0.00399 0.02189 0.00303 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 H C C C C H C H C H B H C H H H C H H H N C C C H H C H H H H H H H 0.125909 -0.104380 -0.200254 -0.162009 0.088704 0.116075 -0.114163 0.128526 0.090773 0.122318 0.200716 -0.216195 -0.472496 0.069039 0.069476 0.076603 -0.440570 0.079923 0.048076 0.076422 -0.513366 -0.102817 -0.093732 -0.266082 0.165015 0.188657 -0.275005 0.187772 0.170731 0.164217 0.160557 0.163965 0.154880 0.312716 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.341270 -0.330983 -0.324159 -0.317293 -0.294293 0.063364 0.077274 0.131483 0.153418 0.173080 1.085508 1.334275 1.172296 1.074729 1.198602 1.356513 1.361920 0.969428 0.867505 1.115243 5.449616543306D+02 4.1642 -8.7747 0.9351 9.7575 -34.4034 -105.7127 -89.3960 -44.9135 5.2264 0.7659 42.1006 -29.2087 -12.8919 -44.9135 5.2264 0.7659 -768.8240 -267.7254 15.7888 -502.9580 -296.3780 33.2293 -411.4296 -73.3900 4.8456 5.8815 -10031.0995 -2261.0213 -512.0710 -1931.5616 248.3141 -1045.3858 68.0514 114.2905 104.5010 -3039.8512 -2318.6888 -454.9187 55.6419 42.8249 -279.4450 0 -548.7612969 7.573E-9 1.9E-5 31.3007766,-21.7159356,-9.584841,-33.3920625,3.8856717,0.5694223 C01 [X(C12H20B1N1)] 1.6383208 -3.4522176 0.3678987 -0.000000409 0.000000108 -0.000010474 0.000000831 -0.000001422 0.000005568 -0.000005308 -0.000001069 0.000004078 0.000001100 0.000000689 -0.000003523 -0.000004082 0.000014194 -0.000017090 -0.000009668 -0.000006320 -0.000002815 -0.000004761 0.000001159 -0.000011367 -0.000002536 0.000000898 -0.000006224 0.000000159 -0.000029942 0.000011409 -0.000000193 0.000001215 0.000008168 0.000003173 0.000008123 0.000016548 -0.000002989 -0.000009778 -0.000004659 -0.000003734 -0.000007134 -0.000003882 0.000020479 0.000001757 0.000000739 0.000003331 -0.000002503 0.000007393 0.000000593 -0.000000747 0.000002740 -0.000002738 0.000012997 -0.000006516 0.000008072 0.000003311 -0.000000485 0.000011447 -0.000004765 0.000000282 0.000005889 0.000001530 0.000002687 -0.000066266 0.000036237 0.000010381 0.000027924 -0.000011358 0.000036645 0.000048096 -0.000000535 -0.000084912 -0.000015134 0.000005772 0.000010589 0.000014936 0.000004060 0.000004720 0.000004466 0.000011055 -0.000011896 -0.000075720 -0.000048899 0.000032591 0.000021980 0.000008783 0.000011097 0.000003529 -0.000023773 0.000001965 0.000018074 0.000005902 -0.000003071 -0.000016281 -0.000011973 0.000013861 -0.000016876 0.000028316 -0.000008004 0.000025757 0.000029180 -0.000014156 0.000006857 -0.000015069 0.000007609 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.495,.4489,.2133;1.5753,.3366,.1891;2.3858,1.4589,.0606;2.1378,-.9374,.2876;3.7884,1.378,.0228;1.9215,2.4388,-.0142;3.5194,-1.0716,.2581;1.5075,-1.8149,.387;4.2911,.0794,.1284;3.9776,-2.0547,.3301;4.7522,2.6847,-.2024;5.9168,2.412,.2324;4.2368,3.9809,.6401;3.2576,4.3378,.2869;4.1324,3.7873,1.7161;4.9276,4.8272,.5302;4.8794,2.9873,-1.8077;5.5498,3.8338,-2.0079;5.2552,2.1367,-2.3964;3.9012,3.2473,-2.2373;5.757,-.0232,.0943;6.427,-.6497,1.2698;6.3569,-.6663,-1.1205;7.8748,-.7402,.8076;5.9822,-1.634,1.4354;6.2553,-.0228,2.1453;7.7658,-1.1155,-.6865;6.3416,.0672,-1.9269;5.7183,-1.5055,-1.3995;8.3584,.2338,.9266;8.4431,-1.4697,1.3862;8.5432,-.6315,-1.279;7.8686,-2.1941,-.8233;6.0216,1.0041,.0978; Gaussian 16 GINC-IRENE3235 ZOUBRITL Pyrr_Me-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.495,.4489,.2133;1.5753,.3366,.1891;2.3858,1.4589,.0606;2.1378,-.9374,.2876;3.7884,1.378,.0228;1.9215,2.4388,-.0142;3.5194,-1.0716,.2581;1.5075,-1.8149,.387;4.2911,.0794,.1284;3.9776,-2.0547,.3301;4.7522,2.6847,-.2024;5.9168,2.412,.2324;4.2368,3.9809,.6401;3.2576,4.3378,.2869;4.1324,3.7873,1.7161;4.9276,4.8272,.5302;4.8794,2.9873,-1.8077;5.5498,3.8338,-2.0079;5.2552,2.1367,-2.3964;3.9012,3.2473,-2.2373;5.757,-.0232,.0943;6.427,-.6497,1.2698;6.3569,-.6663,-1.1205;7.8748,-.7402,.8076;5.9822,-1.634,1.4354;6.2553,-.0228,2.1453;7.7658,-1.1155,-.6865;6.3416,.0672,-1.9269;5.7183,-1.5055,-1.3995;8.3584,.2338,.9266;8.4431,-1.4697,1.3862;8.5432,-.6315,-1.279;7.8686,-2.1941,-.8233;6.0216,1.0041,.0978; Pyrr_Me-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 34 24 25 26 27 28 29 27 30 31 32 33 1.0863 1.3904 1.3961 1.4055 1.0869 1.3883 1.085 1.3965 1.6392 1.3918 1.087 1.4699 1.2727 1.6296 1.6386 1.1003 1.0983 1.098 1.0983 1.1006 1.0996 1.491 1.4997 1.0608 1.5225 1.0928 1.0904 1.5412 1.0901 1.0908 1.5444 1.0939 1.0907 1.0907 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 9 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 34 23 34 34 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.886 119.5683 120.5457 122.5312 119.0218 118.4469 119.1886 120.6892 120.1222 114.2517 122.9947 122.684 118.2803 120.3648 121.3542 125.2022 114.9687 119.829 108.6822 112.1541 109.1158 106.4548 107.6503 112.5882 111.9338 113.3465 111.2482 106.6835 106.1286 107.0751 111.6164 114.0688 110.9359 106.844 106.8312 106.1148 117.331 116.5917 100.4322 106.1827 106.9937 108.5512 102.2973 108.3659 108.7052 112.3049 115.3179 109.3922 105.2226 107.7636 107.6372 114.6568 112.5145 108.6739 103.9444 109.5355 111.9787 110.6583 112.7915 107.9057 105.4319 111.668 109.7949 111.5564 110.7664 107.6486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 34 34 34 9 9 9 22 22 22 34 34 34 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 34 22 23 34 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 33 -179.9821 -0.0035 0.0183 179.9969 -179.8908 0.0614 0.1088 -179.939 -0.1466 176.8907 179.8747 -3.088 -0.0946 -179.7991 179.9529 0.2485 0.164 -179.8434 -176.8836 3.1089 159.0414 41.6205 -83.8329 -24.1683 -141.5892 92.9574 -0.0475 179.9604 179.6539 -0.3382 121.2905 -111.1528 5.8435 -58.7166 68.8402 -174.1636 -65.1219 55.6016 176.3301 176.1354 -63.1411 57.5874 58.4061 179.1295 -60.1419 -177.7845 -56.5619 63.1981 -60.007 61.2155 -179.0245 57.0141 178.2367 -62.0033 173.1558 54.3615 -64.4396 40.7289 -78.0653 163.1336 -75.0622 166.1436 47.3425 -159.4588 77.7776 -39.2647 -26.6234 -149.3869 93.5708 88.1097 -34.6539 -151.6962 -38.3517 79.9302 -160.4 77.6239 -164.0942 -44.4244 -156.1417 -37.8598 81.81 2.0915 -119.2282 121.45 120.3088 -1.0109 -120.3327 -114.8262 123.8542 4.5323 22.3356 143.7278 -96.3762 -95.1701 26.222 146.118 143.8436 -94.7642 25.1318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00191 0.00214 0.00261 0.00398 0.00735 0.01581 0.01637 0.01711 0.01715 0.01876 0.01988 0.02194 0.02562 0.02721 0.02730 0.02928 0.03046 0.03479 0.03595 0.03868 0.04000 0.04018 0.04088 0.04133 0.04215 0.04252 0.04428 0.04653 0.04767 0.05062 0.05445 0.06175 0.06349 0.06509 0.06618 0.06823 0.06959 0.09173 0.09631 0.09813 0.09867 0.10121 0.10500 0.10685 0.11186 0.11262 0.11573 0.11890 0.12377 0.12667 0.13269 0.13321 0.14756 0.15212 0.17408 0.18044 0.19457 0.19999 0.20889 0.21825 0.22252 0.23193 0.23472 0.24862 0.25298 0.25582 0.28231 0.28826 0.30504 0.31015 0.32765 0.32909 0.33202 0.33418 0.33763 0.33955 0.34279 0.34432 0.34697 0.34917 0.35227 0.35312 0.35401 0.35610 0.35732 0.36245 0.36394 0.36535 0.36869 0.39520 0.43106 0.47024 0.49089 0.52352 0.74572 Angle between quadratic step and forces= 84.47 degrees. 1 2 3 0.00508030 0.00002827 0.00000000 0.00002225 0.00000347 0.00000347 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 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 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 2.05281 2.62742 2.63833 2.65597 2.05387 2.62356 2.05034 2.63900 3.09763 2.63017 2.05413 2.77777 2.40505 3.07953 3.09644 2.07935 2.07555 2.07483 2.07540 2.07992 2.07798 2.81761 2.83394 2.00460 2.87711 2.06504 2.06063 2.91251 2.06007 2.06135 2.91853 2.06722 2.06121 2.06120 2.06367 2.09241 2.08686 2.10392 2.13857 2.07732 2.06729 2.08023 2.10642 2.09653 1.99407 2.14666 2.14124 2.06438 2.10076 2.11803 2.18519 2.00658 2.09141 1.89686 1.95746 1.90443 1.85799 1.87885 1.96503 1.95361 1.97827 1.94165 1.86198 1.85229 1.86881 1.94807 1.99088 1.93620 1.86478 1.86456 1.85205 2.04781 2.03491 1.75287 1.85324 1.86739 1.89458 1.78542 1.89134 1.89726 1.96009 2.01268 1.90925 1.83648 1.88083 1.87862 2.00114 1.96375 1.89672 1.81417 1.91175 1.95440 1.93135 1.96858 1.88331 1.84013 1.94897 1.91628 1.94703 1.93324 1.87882 -3.14128 -0.00006 0.00032 3.14154 -3.13969 0.00107 0.00190 -3.14053 -0.00256 3.08732 3.13941 -0.05390 -0.00165 -3.13809 3.14077 0.00434 0.00286 -3.13886 -3.08720 0.05426 2.77580 0.72642 -1.46316 -0.42182 -2.47120 1.62241 -0.00083 3.14090 3.13555 -0.00590 2.11692 -1.93998 0.10199 -1.02480 1.20149 -3.03973 -1.13659 0.97043 3.07754 3.07414 -1.10202 1.00509 1.01938 3.12640 -1.04967 -3.10292 -0.98719 1.10301 -1.04732 1.06841 -3.12457 0.99508 3.11082 -1.08216 3.02214 0.94879 -1.12468 0.71085 -1.36250 2.84722 -1.31008 2.89975 0.82628 -2.78308 1.35748 -0.68530 -0.46467 -2.60729 1.63312 1.53780 -0.60482 -2.64760 -0.66936 1.39505 -2.79951 1.35479 -2.86398 -0.77535 -2.72519 -0.66078 1.42785 0.03650 -2.08092 2.11970 2.09978 -0.01764 -2.10020 -2.00409 2.16166 0.07910 0.38983 2.50852 -1.68208 -1.66103 0.45766 2.55024 2.51054 -1.65395 0.43863 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00000 -0.00005 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00008 -0.00001 0.00001 0.00001 0.00002 -0.00009 0.00007 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 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 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00010 0.00013 -0.00003 0.00001 -0.00013 -0.00008 -0.00005 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00047 0.00004 0.00021 -0.00004 -0.00002 -0.00031 -0.00004 0.00013 0.00080 -0.00008 0.00001 0.00004 -0.00016 -0.00003 -0.00002 0.00005 -0.00001 -0.00010 0.00010 -0.00001 -0.00001 0.00002 -0.00007 0.00016 -0.00007 -0.00002 0.00003 -0.00001 0.00006 -0.00012 0.00006 -0.00003 0.00003 0.00025 -0.00019 -0.00016 0.00008 0.00011 -0.00003 -0.00009 0.00008 -0.00005 -0.00003 -0.00004 -0.00005 0.00010 -0.00009 0.00003 0.00007 0.00032 -0.00001 0.00021 -0.00072 0.00016 0.00013 0.00042 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-0.01265 -0.01273 -0.01084 -0.01210 -0.01218 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00010 0.00013 -0.00003 0.00001 -0.00013 -0.00008 -0.00005 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00047 0.00004 0.00021 -0.00004 -0.00002 -0.00031 -0.00004 0.00013 0.00080 -0.00008 0.00001 0.00004 -0.00016 -0.00003 -0.00002 0.00005 -0.00001 -0.00010 0.00010 -0.00001 -0.00001 0.00002 -0.00007 0.00016 -0.00007 -0.00002 0.00003 -0.00001 0.00006 -0.00012 0.00006 -0.00003 0.00003 0.00025 -0.00019 -0.00016 0.00008 0.00011 -0.00003 -0.00009 0.00008 -0.00005 -0.00003 -0.00004 -0.00005 0.00010 -0.00009 0.00003 0.00007 0.00033 -0.00000 0.00020 -0.00073 0.00016 0.00013 0.00042 -0.00014 -0.00001 0.00009 -0.00036 0.00003 -0.00044 0.00048 -0.00044 0.00025 -0.00029 0.00040 0.00119 0.00020 -0.00073 -0.00034 -0.00010 -0.00018 0.00051 -0.00082 0.00036 -0.00106 0.00117 -0.00012 0.00015 0.00013 0.00009 0.00007 -0.00015 -0.00013 -0.00009 -0.00007 0.00001 0.00051 0.00003 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3.11000 -1.08286 3.02369 0.95009 -1.12333 0.71283 -1.36078 2.84899 -1.30799 2.90159 0.82818 -2.79149 1.34876 -0.69450 -0.47331 -2.61624 1.62368 1.52905 -0.61388 -2.65715 -0.66383 1.40091 -2.79421 1.36044 -2.85800 -0.76994 -2.71973 -0.65499 1.43308 0.04828 -2.06772 2.13335 2.11200 -0.00400 -2.08612 -1.99137 2.17582 0.09370 0.37917 2.49660 -1.69408 -1.67242 0.44501 2.53752 2.49971 -1.66605 0.42645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.039634 0.005082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.734890e-07 0.000000 1.086303 0.000000 2.149031 1.390369 0.000000 2.150832 1.396146 2.419803 0.000000 3.427204 2.451574 1.405481 2.855790 0.000000 2.458946 2.140241 1.086862 3.396574 2.147542 0.000000 3.385311 2.401511 2.779876 1.388329 2.475545 3.866559 0.000000 2.485983 2.161643 3.405290 1.084995 3.940780 4.292625 2.148618 0.000000 3.814915 2.728645 2.353291 2.386553 1.396501 3.346940 1.391825 3.376895 0.000000 4.290625 3.392506 3.866775 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4.213592 3.896940 1.766378 0.000000 8.256360 7.186453 6.639191 6.601276 5.323650 7.407664 5.272160 7.326461 4.535084 5.045757 5.150547 4.294804 6.595692 7.421848 6.924749 6.792940 5.176730 5.425027 4.440961 6.124728 3.165262 3.312880 2.192379 2.193812 3.864205 4.163100 1.090740 2.398929 2.959466 2.376522 2.795671 0.000000 7.901212 6.858233 6.647363 5.971176 5.488517 7.581964 4.620095 6.486268 4.344324 4.060747 5.822365 5.112733 7.311824 8.072145 7.495673 7.731796 6.062264 6.566284 5.297163 6.881068 3.164409 2.973935 2.169780 2.184895 2.995650 4.016205 1.092046 2.943271 2.330230 3.032619 2.395127 1.761969 0.000000 5.555569 4.497091 3.664371 4.346134 2.265529 4.345308 3.255048 5.329834 1.962309 3.686160 2.127417 1.418226 3.513053 4.334654 3.732917 4.000061 2.978008 3.558668 2.844488 3.870516 1.060787 2.067106 2.094394 2.642155 2.958096 2.302533 2.854846 2.253720 2.937968 2.596308 3.693668 3.305933 3.806309 0.000000 0.8784280 0.5418087 0.3994939 1 -548.761296931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2018226444. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.49D+01 3.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 5.77D+00 3.54D-01. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.18D-02 4.85D-02. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.95D-04 3.06D-03. 102 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.32D-06 1.18D-04. 102 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.92D-09 9.16D-06. 76 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.88D-11 6.08D-07. 7 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 1.52D-13 2.73D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.00D-09 XBig12= 5.56D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 698 with 105 vectors. Isotropic polarizability for W= 0.000000 162.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.341270 -0.330983 -0.324159 -0.317293 -0.294293 0.063364 0.077274 0.131483 0.153418 0.173080 1.085508 1.334275 1.172296 1.074729 1.198602 1.356513 1.361920 0.969428 0.867504 1.115243 5.449616550134D+02 PT31517S Mon Jul 5 16:42:06 2021 -10.31982 -10.30489 -10.29482 -10.29177 -10.28233 -10.26720 -10.21827 -10.21300 -6.75293 -1.12015 -0.95601 -0.91547 -0.86888 -0.84107 -0.83021 -0.75704 -0.75121 -0.71678 -0.71353 -0.70223 -0.68546 -0.64242 -0.62987 -0.58025 -0.57524 -0.56268 -0.53102 -0.52265 -0.51884 -0.51012 -0.49335 -0.47236 -0.47042 -0.46523 -0.45887 -0.44816 -0.44420 -0.43582 -0.43258 -0.42147 -0.41425 -0.40985 -0.34127 -0.33098 -0.32416 -0.31729 -0.29429 0.06336 0.07727 0.13148 0.15342 0.17308 0.18515 0.19066 0.19558 0.20767 0.21052 0.21560 0.22641 0.23635 0.24573 0.25116 0.25502 0.25643 0.26887 0.27355 0.27928 0.28422 0.29810 0.30749 0.31493 0.32728 0.33283 0.33774 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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 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53330 0.32885 0.00745 0.00191 0.00258 1.99656 0.67958 0.74490 0.75797 0.55235 0.49013 0.24584 0.17546 0.42636 0.00280 0.00229 0.00660 0.01347 0.01006 1.99655 0.67788 0.75552 0.74404 0.55477 0.53228 0.21507 0.25465 0.43392 0.00274 0.00482 0.00300 0.01102 0.01400 1.99649 0.67608 0.74561 0.74800 0.57228 0.50481 0.20593 0.23970 0.43826 0.00277 0.00520 0.00365 0.01066 0.01258 1.99694 0.68427 0.76391 0.77084 0.48767 0.53554 0.15105 0.14105 0.34595 0.00273 0.00523 0.00588 0.01237 0.00786 0.53212 0.33966 0.00272 0.00686 0.00256 1.99653 0.67626 0.75929 0.73557 0.57676 0.46750 0.21191 0.21482 0.44075 0.00286 0.00656 0.00336 0.00949 0.01251 0.53268 0.32664 0.00380 0.00554 0.00281 1.99657 0.67703 0.60539 0.79633 0.64630 0.43101 0.09867 0.15719 0.44874 0.00408 0.00486 0.00739 0.02118 0.01451 0.53049 0.33489 0.00283 0.00661 0.00286 1.99662 0.49565 0.48030 0.52831 0.53650 0.24787 0.13508 0.14518 0.17884 0.01465 0.00771 0.00980 0.00927 0.01351 0.52483 0.68547 0.00288 0.00166 0.00135 1.99658 0.64448 0.67706 0.71725 0.69069 0.63532 0.34210 0.39241 0.35233 0.00976 0.00189 0.00160 0.00342 0.00761 0.52417 0.39476 0.00560 0.00333 0.00310 0.52518 0.39347 0.00251 0.00309 0.00629 0.52432 0.38716 0.00421 0.00505 0.00265 1.99665 0.64745 0.67321 0.66986 0.73501 0.62434 0.33809 0.32544 0.40603 0.00282 0.00531 0.00600 0.00373 0.00663 0.52409 0.38411 0.00387 0.00482 0.00319 0.52708 0.41290 0.00290 0.00485 0.00420 0.52331 0.38833 0.00567 0.00264 0.00363 1.99731 0.76826 0.83108 0.88630 0.79869 0.84284 0.45288 0.47821 0.41084 0.00996 0.01206 0.00691 0.01080 0.00723 1.99673 0.66057 0.69271 0.71856 0.65571 0.56066 0.22653 0.33129 0.21228 0.00932 0.01082 0.01084 0.00815 0.00865 1.99678 0.66219 0.70085 0.71777 0.64315 0.55227 0.24830 0.32784 0.19893 0.00834 0.00941 0.01224 0.00645 0.00923 1.99686 0.64761 0.69349 0.72611 0.68245 0.60257 0.24773 0.37165 0.26175 0.00859 0.00683 0.00601 0.00680 0.00761 0.52762 0.29651 0.00276 0.00624 0.00185 0.52562 0.27485 0.00200 0.00366 0.00522 1.99680 0.64730 0.68798 0.72460 0.68590 0.59942 0.27799 0.35230 0.26782 0.00815 0.00759 0.00483 0.00914 0.00518 0.52560 0.27550 0.00200 0.00441 0.00473 0.52792 0.29039 0.00370 0.00512 0.00212 0.52625 0.29837 0.00307 0.00595 0.00214 0.52618 0.30195 0.00346 0.00441 0.00344 0.52714 0.29764 0.00454 0.00320 0.00353 0.52803 0.30585 0.00217 0.00682 0.00224 0.46137 0.19700 0.00399 0.02189 0.00303 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 H C C C C H C H C H B H C H H H C H H H N C C C H H C H H H H H H H 0.125910 -0.104381 -0.200254 -0.162009 0.088704 0.116075 -0.114162 0.128526 0.090774 0.122318 0.200716 -0.216195 -0.472497 0.069039 0.069476 0.076603 -0.440570 0.079923 0.048076 0.076422 -0.513366 -0.102818 -0.093732 -0.266082 0.165015 0.188657 -0.275005 0.187772 0.170731 0.164217 0.160557 0.163965 0.154880 0.312716 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 13 17 21 22 23 24 27 C C C C C C B C C N C C C C 0.021529 -0.084180 -0.033483 0.088704 0.008156 0.090774 -0.015479 -0.257379 -0.236150 -0.200650 0.250855 0.264770 0.058692 0.043840 -0.00000 189.386 -3.949 184.840 -3.895 -8.264 112.932 175.672 -0.979 178.422 -1.832 -6.587 115.198 0.0006 0.0006 0.0007 6.5230 11.0040 15.6514 44.1256 51.5921 77.0075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0690 51.4906 76.9288 90.9036 120.5812 127.6439 186.9093 211.5104 226.3792 228.3292 252.8274 287.5055 333.9475 350.9143 439.8645 500.4686 513.4462 550.1816 565.1776 626.0670 659.8848 704.4526 741.3841 762.0794 784.2900 793.0768 812.0875 818.6852 834.4375 889.0722 898.4117 922.3119 925.5924 957.8463 967.2768 977.2554 985.8014 997.5734 1019.9292 1036.0221 1076.8035 1081.6029 1104.1595 1113.7116 1118.3377 1126.7741 1179.7658 1196.2925 1222.5418 1238.7105 1250.0005 1262.1922 1275.2070 1308.1953 1324.7745 1333.3290 1339.8530 1341.7760 1345.1509 1356.2344 1389.2775 1402.6723 1467.8880 1486.5282 1495.8394 1501.6223 1503.4871 1504.7725 1507.0321 1516.2176 1518.1569 1532.0435 1538.9596 1547.3264 1655.6004 1691.5972 2028.2992 2844.2107 3007.2501 3014.6356 3071.3779 3079.5444 3091.0665 3099.6515 3103.4018 3116.3693 3117.7148 3132.8735 3165.6375 3176.1226 3190.4353 3198.3552 3200.0850 3205.4470 3216.8331 3235.2868 2.3792 2.3367 2.9412 2.8940 2.9836 2.5185 2.0907 1.1528 1.1287 2.2001 3.0282 2.5654 3.5177 3.4575 3.4152 3.1481 2.6516 2.4835 3.6191 2.4720 5.5215 3.9673 1.2222 1.9747 1.6187 2.0882 1.2196 1.6294 2.4379 2.4270 1.3539 1.5654 2.6137 1.9992 1.9375 1.6330 1.8825 1.5590 1.3122 2.4539 2.2555 2.0458 2.1246 1.7930 2.0228 5.0167 1.6354 1.1614 1.8132 1.4393 1.4268 1.3530 1.3430 1.4430 1.2973 1.2940 1.3707 1.2877 3.4072 1.3127 1.3959 1.4184 1.4328 1.0529 1.0596 1.0747 1.0952 1.6714 1.2145 1.1052 1.1279 1.4179 1.1007 1.3913 5.3764 5.8683 1.0695 1.0880 1.0376 1.0388 1.0976 1.0965 1.1002 1.1003 1.0660 1.0628 1.0613 1.0611 1.1037 1.1058 1.1085 1.1093 1.0862 1.0899 1.0938 1.0978 0.0027 0.0037 0.0103 0.0141 0.0256 0.0242 0.0430 0.0304 0.0341 0.0676 0.1140 0.1249 0.2311 0.2508 0.3893 0.4646 0.4119 0.4429 0.6811 0.5709 1.4166 1.1600 0.3958 0.6757 0.5866 0.7739 0.4739 0.6435 1.0001 1.1303 0.6439 0.7846 1.3193 1.0807 1.0680 0.9189 1.0779 0.9141 0.8043 1.5519 1.5409 1.4101 1.5261 1.3103 1.4906 3.7527 1.3411 0.9793 1.5967 1.3012 1.3135 1.2700 1.2867 1.4550 1.3414 1.3554 1.4498 1.3659 3.6323 1.4226 1.5874 1.6442 1.8190 1.3708 1.3968 1.4278 1.4586 2.2299 1.6252 1.4970 1.5317 1.9608 1.5360 1.9626 8.6827 9.8937 2.5924 5.1854 5.5287 5.5624 6.1003 6.1270 6.1935 6.2284 6.0489 6.0811 6.0780 6.1362 6.5167 6.5722 6.6476 6.6857 6.5534 6.5980 6.6686 6.7703 0.4700 1.3096 0.5238 0.6927 4.0713 6.0147 5.3975 3.8033 1.6361 5.3326 5.3851 1.1999 6.0412 1.1843 5.2552 8.0012 3.8644 5.0487 3.7653 2.8203 5.1267 1.9272 9.8340 20.9766 23.4196 1.9469 3.9521 2.6070 1.1229 11.3901 2.3795 17.7092 7.1978 17.3522 1.3329 5.9045 0.7048 1.3771 0.1841 35.4475 1.9883 5.2838 22.8755 2.3948 35.4449 13.5073 2.9589 0.3785 5.9138 27.5407 13.1350 62.4650 85.1930 23.9661 20.5947 29.3890 5.8966 26.1080 7.6202 4.7750 2.6883 3.3524 173.5568 0.9755 1.5924 0.4115 0.5487 0.7829 13.3894 7.4403 15.3460 30.9913 1.9566 31.7530 14.1724 7.0654 735.7866 997.6946 72.2902 33.7091 99.1808 67.6716 75.1252 93.4206 18.6652 26.2710 5.2445 9.0722 6.1048 14.2328 3.5022 4.7982 9.0150 6.2876 37.7760 26.3648 -0.02 0.02 0.06 -0.02 0.01 0.04 -0.01 0.01 0.06 -0.03 0.01 0.01 -0.01 -0.00 0.04 -0.00 0.02 0.09 -0.03 -0.00 -0.01 -0.03 0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.01 -0.03 0.01 -0.02 0.05 -0.04 -0.00 0.19 -0.07 0.05 -0.10 -0.02 0.04 -0.25 -0.21 0.12 -0.10 -0.04 0.03 -0.08 0.18 -0.12 0.04 0.21 -0.14 0.06 0.23 -0.15 0.12 0.23 -0.13 -0.07 -0.02 -0.02 -0.00 -0.02 -0.06 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.08 -0.09 -0.04 -0.11 0.00 0.05 0.18 -0.07 -0.17 -0.06 -0.05 0.05 -0.10 0.10 -0.01 -0.02 0.12 -0.03 -0.08 -0.08 -0.04 0.41 0.01 0.24 0.22 -0.23 -0.01 -0.02 0.03 -0.00 0.04 -0.08 -0.01 0.03 -0.05 0.01 0.01 -0.08 -0.03 0.02 0.03 0.01 -0.01 -0.04 0.03 0.01 -0.14 -0.03 0.00 0.06 -0.04 0.04 0.05 -0.01 -0.02 0.03 -0.04 -0.00 0.11 0.02 -0.02 -0.07 0.06 -0.05 -0.19 0.12 -0.06 0.05 0.08 -0.03 0.18 0.24 -0.11 0.05 0.11 -0.06 0.01 -0.12 0.05 -0.06 -0.14 0.05 -0.09 -0.18 0.07 -0.13 -0.16 0.07 0.04 -0.01 -0.04 0.05 -0.01 -0.09 0.02 -0.02 -0.02 0.04 0.00 -0.03 0.04 0.01 -0.11 -0.05 -0.04 -0.15 0.05 0.06 0.18 -0.03 -0.18 -0.08 -0.00 0.07 -0.13 0.15 0.00 -0.05 0.19 -0.02 -0.11 -0.04 -0.03 0.44 0.06 0.28 0.23 -0.21 0.01 -0.04 0.04 0.01 -0.04 -0.15 0.01 -0.02 -0.07 -0.00 -0.02 -0.11 0.03 -0.00 0.06 0.00 0.01 -0.02 -0.02 -0.03 -0.21 0.03 0.02 0.14 0.04 -0.01 0.09 0.02 0.02 0.10 0.04 0.03 0.22 -0.02 0.02 -0.02 -0.03 0.05 0.03 -0.09 0.02 -0.06 -0.09 -0.02 -0.10 -0.13 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0.000006876 -0.000015124 0.000007618 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.495,.4489,.2133;1.5753,.3366,.1891;2.3858,1.4589,.0606;2.1378,-.9374,.2876;3.7884,1.378,.0228;1.9215,2.4388,-.0142;3.5194,-1.0716,.2581;1.5075,-1.8149,.387;4.2911,.0794,.1284;3.9776,-2.0547,.3301;4.7522,2.6847,-.2024;5.9168,2.412,.2324;4.2368,3.9809,.6401;3.2576,4.3378,.2869;4.1324,3.7873,1.7161;4.9276,4.8272,.5302;4.8794,2.9873,-1.8077;5.5498,3.8338,-2.0079;5.2552,2.1367,-2.3964;3.9012,3.2473,-2.2373;5.757,-.0232,.0943;6.427,-.6497,1.2698;6.3569,-.6663,-1.1205;7.8748,-.7402,.8076;5.9822,-1.634,1.4354;6.2553,-.0228,2.1453;7.7658,-1.1155,-.6865;6.3416,.0672,-1.9269;5.7183,-1.5055,-1.3995;8.3584,.2338,.9266;8.4431,-1.4697,1.3862;8.5432,-.6315,-1.279;7.8686,-2.1941,-.8233;6.0216,1.0041,.0978; Gaussian 16 GINC-IRENE3235 ZOUBRITL Pyrr_Me-H2 ES64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.495,.4489,.2133;1.5753,.3366,.1891;2.3858,1.4589,.0606;2.1378,-.9374,.2876;3.7884,1.378,.0228;1.9215,2.4388,-.0142;3.5194,-1.0716,.2581;1.5075,-1.8149,.387;4.2911,.0794,.1284;3.9776,-2.0547,.3301;4.7522,2.6847,-.2024;5.9168,2.412,.2324;4.2368,3.9809,.6401;3.2576,4.3378,.2869;4.1324,3.7873,1.7161;4.9276,4.8272,.5302;4.8794,2.9873,-1.8077;5.5498,3.8338,-2.0079;5.2552,2.1367,-2.3964;3.9012,3.2473,-2.2373;5.757,-.0232,.0943;6.427,-.6497,1.2698;6.3569,-.6663,-1.1205;7.8748,-.7402,.8076;5.9822,-1.634,1.4354;6.2553,-.0228,2.1453;7.7658,-1.1155,-.6865;6.3416,.0672,-1.9269;5.7183,-1.5055,-1.3995;8.3584,.2338,.9266;8.4431,-1.4697,1.3862;8.5432,-.6315,-1.279;7.8686,-2.1941,-.8233;6.0216,1.0041,.0978; NProcShared=64 Mem=86GB OldChk=Pyrr_Me-H2_DZ.chk Chk=Pyrr_Me-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Pyrr_Me-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pyrr_Me-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00191 0.00210 0.00264 0.00398 0.00757 0.01600 0.01650 0.01709 0.01715 0.01867 0.02005 0.02198 0.02564 0.02719 0.02725 0.02952 0.03046 0.03484 0.03602 0.03872 0.03999 0.04018 0.04092 0.04131 0.04215 0.04245 0.04429 0.04652 0.04762 0.05062 0.05445 0.06160 0.06233 0.06505 0.06614 0.06824 0.06956 0.09170 0.09634 0.09812 0.09867 0.10122 0.10500 0.10662 0.11188 0.11271 0.11559 0.11895 0.12377 0.12680 0.13268 0.13318 0.14758 0.15207 0.17414 0.18071 0.19457 0.20046 0.20890 0.21826 0.22267 0.23179 0.23475 0.24864 0.25283 0.25625 0.28280 0.28842 0.30513 0.31016 0.32783 0.32916 0.33202 0.33418 0.33764 0.33960 0.34272 0.34432 0.34696 0.34920 0.35220 0.35313 0.35405 0.35613 0.35746 0.36241 0.36409 0.36536 0.36870 0.39555 0.43114 0.47018 0.49081 0.52125 0.74579 -9.26087552e-10 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 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 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 2.05048 2.62347 2.63462 2.65354 2.05139 2.61953 2.04796 2.63452 3.09555 2.62568 2.05136 2.77674 2.39964 3.07629 3.09530 2.07782 2.07465 2.07366 2.07433 2.07793 2.07707 2.81665 2.83373 1.99547 2.87319 2.06255 2.05841 2.90931 2.05733 2.05859 2.91504 2.06513 2.05870 2.05869 2.06128 2.09223 2.08707 2.10388 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-0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 2.05049 2.62348 2.63463 2.65354 2.05139 2.61953 2.04797 2.63452 3.09555 2.62568 2.05136 2.77675 2.39963 3.07629 3.09532 2.07783 2.07465 2.07366 2.07433 2.07794 2.07707 2.81666 2.83375 1.99544 2.87319 2.06255 2.05841 2.90931 2.05733 2.05859 2.91504 2.06513 2.05870 2.05869 2.06129 2.09224 2.08707 2.10388 2.13744 2.07632 2.06943 2.07989 2.10650 2.09679 1.99600 2.14525 2.14073 2.06626 2.09881 2.11811 2.18289 2.00952 2.09077 1.89692 1.95860 1.90270 1.85924 1.88077 1.96260 1.95267 1.97610 1.94073 1.86441 1.85405 1.86905 1.94736 1.99066 1.93274 1.86606 1.86627 1.85382 2.04631 2.03547 1.75728 1.85163 1.86419 1.89613 1.78587 1.89094 1.89767 1.95974 2.01244 1.90941 1.83725 1.88156 1.87953 1.99974 1.96281 1.89689 1.81376 1.91205 1.95430 1.93132 1.96919 1.88295 1.83992 1.94841 1.91653 1.94752 1.93330 1.87880 -3.14097 0.00067 0.00109 -3.14046 -3.13933 0.00132 0.00180 -3.14073 -0.00297 3.08706 3.13858 -0.05457 -0.00252 -3.13887 3.14001 0.00365 0.00223 -3.13887 -3.08795 0.05413 2.75338 0.70173 -1.48421 -0.44400 -2.49565 1.60159 0.00045 3.14153 3.13675 -0.00536 2.11274 -1.94757 0.09946 -1.02839 1.19449 -3.04167 -1.13896 0.96897 3.07419 3.07027 -1.10498 1.00023 1.01373 3.12167 -1.05631 -3.09951 -0.98278 1.10703 -1.04370 1.07303 -3.12034 1.00006 3.11678 -1.07658 3.01948 0.94647 -1.12718 0.71024 -1.36277 2.84676 -1.31022 2.89996 0.82630 -2.77598 1.36540 -0.67843 -0.46073 -2.60253 1.63682 1.53797 -0.60383 -2.64766 -0.67286 1.39144 -2.80343 1.35093 -2.86797 -0.77965 -2.72934 -0.66505 1.42327 0.03135 -2.08622 2.11463 2.09527 -0.02230 -2.10464 -2.01031 2.15530 0.07296 0.39507 2.51322 -1.67704 -1.65589 0.46226 2.55518 2.51574 -1.64930 0.44363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001004 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.502856e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 34 24 25 26 27 28 29 27 30 31 32 33 1.0851 1.3883 1.3942 1.4042 1.0855 1.3862 1.0837 1.3941 1.6381 1.3894 1.0855 1.4694 1.2698 1.6279 1.638 1.0995 1.0979 1.0973 1.0977 1.0996 1.0991 1.4905 1.4995 1.056 1.5204 1.0915 1.0893 1.5395 1.0887 1.0894 1.5426 1.0928 1.0894 1.0894 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 9 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 34 23 34 34 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.8762 119.5801 120.5437 122.4664 118.9637 118.5699 119.1689 120.6936 120.1375 114.3623 122.9121 122.6564 118.388 120.2531 121.3581 125.0704 115.1373 119.7923 108.6875 112.2193 109.0167 106.5243 107.7591 112.4505 111.881 113.2219 111.1949 106.8227 106.2293 107.0885 111.5758 114.0549 110.7387 106.9178 106.9291 106.2167 117.2456 116.6237 100.6841 106.0906 106.8111 108.6401 102.3226 108.343 108.7285 112.2857 115.3039 109.401 105.2664 107.806 107.689 114.5771 112.4603 108.6839 103.9217 109.552 111.973 110.6566 112.8265 107.8851 105.4196 111.6359 109.809 111.5841 110.77 107.6475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 34 34 34 9 9 9 22 22 22 34 34 34 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 34 22 23 34 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -179.964 0.0381 0.0622 -179.9357 -179.8708 0.0759 0.1031 -179.9502 -0.1701 176.8759 179.8279 -3.1261 -0.144 -179.8438 179.909 0.2092 0.128 -179.8451 -176.9265 3.1005 157.778 40.2294 -85.0185 -25.4185 -142.967 91.785 0.0259 179.9978 179.7222 -0.3059 121.0508 -111.5873 5.6975 -58.9238 68.4381 -174.2771 -65.2609 55.5154 176.1344 175.9097 -63.314 57.305 58.0808 178.8571 -60.5239 -177.5906 -56.3119 63.4262 -59.7999 61.4788 -178.783 57.2962 178.5749 -61.687 173.0055 54.2304 -64.5813 40.6955 -78.0796 163.1087 -75.068 166.1569 47.3452 -159.0586 78.2247 -38.8786 -26.4036 -149.1202 93.7765 88.1141 -34.6025 -151.7058 -38.5493 79.7263 -160.6224 77.4053 -164.3191 -44.6678 -156.377 -38.1014 81.5499 1.8031 -119.5243 121.1663 120.0576 -1.2698 -120.5792 -115.175 123.4975 4.1882 22.6302 143.9913 -96.0932 -94.8816 26.4795 146.395 144.1357 -94.5032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 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 5 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 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.086303 0.000000 2.149031 1.390369 0.000000 2.150832 1.396146 2.419803 0.000000 3.427204 2.451574 1.405481 2.855790 0.000000 2.458946 2.140241 1.086862 3.396574 2.147542 0.000000 3.385311 2.401511 2.779876 1.388329 2.475545 3.866559 0.000000 2.485983 2.161643 3.405290 1.084995 3.940780 4.292625 2.148618 0.000000 3.814915 2.728645 2.353291 2.386553 1.396501 3.346940 1.391825 3.376895 0.000000 4.290625 3.392506 3.866775 2.152844 3.451579 4.953513 1.086996 2.482313 2.166369 0.000000 4.826464 3.969842 2.677970 4.493799 1.639196 2.847546 3.980135 5.578657 2.666360 4.831641 0.000000 5.766258 4.812313 3.661448 5.049959 2.375547 4.002996 4.228938 6.110029 2.845144 4.870434 1.272700 0.000000 5.163124 4.535227 3.181575 5.359073 2.712429 2.857717 5.117496 6.411293 3.935324 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1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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 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|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27255 0.49560 0.02985 -0.04052 0.01431 0.00433 0.00568 1.10443 0.88468 0.23230 0.23915 0.16560 0.75643 0.52265 0.53418 0.42583 0.45223 0.24299 0.15191 0.36408 0.19963 0.07056 -0.04082 0.01827 0.00388 0.00374 0.01143 0.02336 0.01663 1.10443 0.88469 0.23690 0.23234 0.16658 0.75588 0.53015 0.52470 0.42633 0.46384 0.19206 0.24557 0.36937 -0.21946 0.04482 0.12110 0.03837 0.00377 0.00829 0.00499 0.01874 0.02332 1.10438 0.88473 0.23392 0.23402 0.17211 0.75254 0.52529 0.52604 0.44005 0.44998 0.18965 0.23252 0.37259 0.26243 0.02743 0.09595 0.02089 0.00377 0.00892 0.00618 0.01783 0.02178 1.10460 0.88460 0.23740 0.23944 0.14445 0.76650 0.53889 0.54542 0.37816 0.45935 0.21751 0.19079 0.31010 -0.09458 -0.10288 -0.03277 -0.05492 0.00394 0.00903 0.00985 0.02053 0.01514 0.27328 0.48671 0.05266 -0.03793 0.00574 0.01317 0.00558 1.10436 0.88467 0.23926 0.22937 0.17416 0.75139 0.53298 0.51534 0.44213 0.44744 0.19400 0.21065 0.38192 -0.06312 -0.03729 0.01614 0.03090 0.00403 0.01117 0.00566 0.01561 0.02146 0.27240 0.49384 0.02549 -0.04705 0.00771 0.01085 0.00618 1.10446 0.88465 0.18054 0.25287 0.19695 0.75251 0.44585 0.55040 0.49154 0.41909 0.06180 0.18531 0.40006 0.09640 0.13673 -0.25207 -0.04038 0.00592 0.00785 0.01258 0.03618 0.02457 0.27203 0.49097 0.04234 -0.03532 0.00611 0.01283 0.00619 1.13193 0.85515 0.14883 0.16593 0.17142 0.58594 0.34648 0.38283 0.39495 0.23600 0.17192 0.12739 0.14249 0.20975 0.02583 0.07551 0.03213 0.03083 0.01747 0.02250 0.01967 0.02573 0.26013 0.57720 0.28095 -0.08321 0.00547 0.00329 0.00292 1.10432 0.88494 0.20777 0.22060 0.21157 0.72986 0.49081 0.51993 0.49893 0.50921 0.35168 0.38058 0.35112 0.07454 0.00818 -0.01319 -0.00667 0.01326 0.00305 0.00258 0.00506 0.01051 0.27030 0.49163 0.09937 -0.00447 0.01069 0.00676 0.00628 0.27088 0.48916 0.09356 -0.00895 0.00535 0.00625 0.01188 0.27052 0.48907 0.08702 -0.00869 0.00812 0.00999 0.00547 1.10435 0.88490 0.20646 0.20536 0.22603 0.73289 0.48740 0.48430 0.53254 0.49771 0.34943 0.34176 0.38287 0.10211 0.03142 0.00160 -0.03276 0.00440 0.00795 0.00856 0.00494 0.00890 0.27047 0.48806 0.08913 0.00949 0.00761 0.00934 0.00655 0.27167 0.49521 0.12813 -0.00665 0.00599 0.00936 0.00847 0.26992 0.48838 0.08178 -0.00929 0.01067 0.00543 0.00735 1.09542 0.89591 0.25836 0.28070 0.24733 0.86157 0.60352 0.63719 0.58775 0.67508 0.39889 0.44484 0.38066 -0.52215 -0.18578 -0.08252 -0.06165 0.00813 0.00948 0.00561 0.00893 0.00565 1.10445 0.88484 0.21011 0.22071 0.19754 0.74465 0.51221 0.52527 0.48236 0.51188 0.20723 0.33082 0.22064 0.03292 -0.01811 0.01947 -0.00476 0.01413 0.01670 0.01573 0.01209 0.01379 1.10447 0.88482 0.21267 0.22054 0.19273 0.74586 0.51901 0.52474 0.47493 0.48780 0.24083 0.32619 0.20970 0.09001 -0.02978 0.00889 -0.02114 0.01262 0.01445 0.01768 0.01007 0.01395 1.10430 0.88498 0.21013 0.22354 0.20580 0.73268 0.50824 0.52774 0.50807 0.50391 0.23609 0.37224 0.24061 0.13736 -0.03200 0.04490 0.00049 0.01310 0.01107 0.00940 0.00997 0.01176 0.27397 0.46264 0.03287 0.01432 0.00540 0.01158 0.00379 0.27188 0.46755 -0.00022 -0.01732 0.00406 0.00727 0.00978 1.10431 0.88505 0.20804 0.22260 0.20702 0.73118 0.50674 0.52647 0.51041 0.50843 0.26186 0.34941 0.24905 0.11446 -0.01577 -0.01875 -0.01231 0.01235 0.01192 0.00779 0.01353 0.00798 0.27270 0.46461 0.01854 0.05545 0.00408 0.00862 0.00898 0.27454 0.45919 0.01866 -0.00521 0.00713 0.00974 0.00416 0.27258 0.47248 0.02181 0.00674 0.00611 0.01128 0.00437 0.27197 0.47497 0.01680 -0.01946 0.00695 0.00859 0.00692 0.27290 0.47609 0.01909 -0.01801 0.00891 0.00639 0.00701 0.27341 0.47683 0.02734 0.00993 0.00454 0.01285 0.00453 0.24574 0.37106 0.13693 0.07779 0.00731 0.03655 0.00562 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 H C C C C H C H C H B H C H H H C H H H N C C C H H C H H H H H H H 0.218194 -0.383156 -0.176808 -0.582998 0.209450 0.200796 -0.112223 0.230589 0.046189 0.204849 -0.320679 -0.046748 -0.558651 0.119438 0.131868 0.138510 -0.573118 0.119347 0.087811 0.145755 0.447084 -0.254645 -0.261026 -0.464385 0.195438 0.256987 -0.391755 0.167018 0.231799 0.204623 0.233254 0.227610 0.190573 0.119010 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.350507 -0.340565 -0.333173 -0.326064 -0.303918 0.031847 0.044748 0.046965 0.049576 0.051981 1.094368 1.349839 1.174686 1.074922 1.197087 0.173262 0.205151 1.082714 0.147547 0.201646 5.462633946847D+02 4.4054 -9.0066 0.9541 10.0716 -33.6099 -108.3502 -92.1311 -45.9181 5.4515 0.7565 44.4205 -30.3198 -14.1007 -45.9181 5.4515 0.7565 -771.0398 -282.0181 17.6823 -513.1344 -303.0488 34.9476 -422.2502 -78.1161 4.5584 6.4212 -10110.4097 -2365.4024 -538.9757 -1979.4661 263.1910 -1098.6677 62.6957 128.7634 110.4989 -3094.4345 -2373.6619 -479.1136 59.4236 45.6900 -300.3647 0 -548.8767229 6.102E-9 1.773E-6 33.025567,-22.5420362,-10.4835308,-34.1389638,4.0530763,0.5624687 C01 [X(C12H20B1N1)] 1.733203 -3.5434699 0.3753825 -0.000001412 -0.000000005 -0.000004562 -0.000001557 -0.000000136 -0.000003407 0.000000367 0.000000251 -0.000002098 -0.000001051 -0.000000813 -0.000003785 0.000000553 0.000002291 -0.000001209 0.000000651 0.000002149 -0.000001836 0.000000483 -0.000001540 -0.000002523 -0.000001154 -0.000001065 -0.000004856 -0.000000296 -0.000000689 -0.000001546 0.000000077 -0.000001763 -0.000002971 0.000001260 -0.000000589 0.000003233 -0.000000042 -0.000000933 0.000002356 -0.000000571 -0.000000175 0.000001490 -0.000002564 -0.000000731 0.000000400 -0.000001996 -0.000000735 0.000001326 -0.000000279 0.000000065 0.000002659 0.000002282 0.000001868 0.000002095 0.000002281 0.000001433 0.000002522 0.000002637 0.000000354 0.000000097 0.000001828 0.000001119 0.000000291 0.000000184 0.000003555 0.000003086 -0.000001944 -0.000000027 0.000001217 0.000001274 -0.000000321 0.000000524 -0.000000445 -0.000001921 0.000001777 -0.000001540 -0.000002622 -0.000000894 -0.000002777 -0.000001337 0.000001452 0.000000578 0.000000443 0.000001877 0.000001563 0.000003758 -0.000000350 0.000000837 0.000001227 -0.000001208 -0.000000290 0.000000567 0.000002794 -0.000001060 -0.000001780 0.000002331 0.000001382 0.000001066 0.000001787 0.000000979 -0.000000942 0.000000004 -0.000000238 -0.000002022 -0.000002073 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.5012,.4483,.2238;1.5802,.3376,.1965;2.3877,1.4601,.0723;2.1441,-.9342,.2874;3.789,1.3797,.0307;1.9215,2.4381,.0046;3.5236,-1.0656,.2544;1.516,-1.8122,.3836;4.2938,.0839,.1281;3.9812,-2.0477,.3213;4.7493,2.6883,-.1901;5.906,2.4251,.2631;4.2156,3.989,.6304;3.2428,4.3389,.2558;4.0937,3.8027,1.7054;4.9067,4.835,.526;4.8958,2.9781,-1.7955;5.5673,3.8235,-1.9935;5.2784,2.1236,-2.3722;3.9214,3.2336,-2.2353;5.7591,-.0196,.0899;6.4296,-.6477,1.2636;6.3557,-.666,-1.1245;7.8742,-.7435,.7992;5.9824,-1.6293,1.4301;6.2625,-.0209,2.1387;7.7603,-1.1237,-.6914;6.3464,.0664,-1.93;5.7138,-1.5005,-1.4044;8.3602,.2287,.913;8.4413,-1.4709,1.3788;8.539,-.6485,-1.2869;7.8548,-2.2023,-.8238;6.0277,1.0016,.0951; Gaussian 16 GINC-IRENE3235 ZOUBRITL Pyrr_Me-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:13,17,2,4,24,27,3,7,22,23,5,9,11,21/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4,14.4/rA:34nHC3C3C3C3HC3HC3HB4HCHHHCHHHN4CCCHHCHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s11;s13;s13;s13;s11;s17;s17;s17;s9;s21;s21;s22;s22;s22;s23s24;s23;s23;s24;s24;s27;s27;s21;/rC:.5012,.4483,.2238;1.5802,.3376,.1965;2.3877,1.4601,.0723;2.1441,-.9342,.2874;3.789,1.3797,.0307;1.9215,2.4381,.0046;3.5236,-1.0656,.2544;1.516,-1.8122,.3836;4.2938,.0839,.1281;3.9812,-2.0477,.3213;4.7493,2.6883,-.1901;5.906,2.4251,.2631;4.2156,3.989,.6304;3.2428,4.3389,.2558;4.0937,3.8027,1.7054;4.9067,4.835,.526;4.8958,2.9781,-1.7955;5.5673,3.8235,-1.9935;5.2784,2.1236,-2.3722;3.9214,3.2336,-2.2353;5.7591,-.0196,.0899;6.4296,-.6477,1.2636;6.3557,-.666,-1.1245;7.8742,-.7435,.7992;5.9824,-1.6293,1.4301;6.2625,-.0209,2.1387;7.7603,-1.1237,-.6914;6.3464,.0664,-1.93;5.7138,-1.5005,-1.4044;8.3602,.2287,.913;8.4413,-1.4709,1.3788;8.539,-.6484,-1.2869;7.8548,-2.2023,-.8238;6.0277,1.0016,.0951; Pyrr_Me-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 34 24 25 26 27 28 29 27 30 31 32 33 1.0851 1.3883 1.3942 1.4042 1.0855 1.3862 1.0837 1.3941 1.6381 1.3894 1.0855 1.4694 1.2698 1.6279 1.638 1.0995 1.0979 1.0973 1.0977 1.0996 1.0991 1.4905 1.4995 1.056 1.5204 1.0915 1.0893 1.5395 1.0887 1.0894 1.5426 1.0928 1.0894 1.0894 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 9 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 34 23 34 34 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.8762 119.5801 120.5437 122.4664 118.9637 118.5699 119.1689 120.6936 120.1375 114.3623 122.9121 122.6564 118.388 120.2531 121.3581 125.0704 115.1373 119.7923 108.6875 112.2193 109.0167 106.5243 107.7591 112.4505 111.881 113.2219 111.1949 106.8227 106.2293 107.0885 111.5758 114.0549 110.7387 106.9178 106.9291 106.2167 117.2456 116.6237 100.6841 106.0906 106.8111 108.6401 102.3226 108.343 108.7285 112.2857 115.3039 109.401 105.2664 107.806 107.689 114.5771 112.4603 108.6839 103.9217 109.552 111.973 110.6566 112.8265 107.8851 105.4196 111.6359 109.809 111.5841 110.77 107.6475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 34 34 34 9 9 9 22 22 22 34 34 34 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 34 22 23 34 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 33 -179.964 0.0381 0.0622 -179.9357 -179.8708 0.0759 0.1031 -179.9502 -0.1701 176.8759 179.8279 -3.1261 -0.144 -179.8438 179.909 0.2092 0.128 -179.8451 -176.9265 3.1005 157.778 40.2294 -85.0185 -25.4185 -142.967 91.785 0.0259 179.9978 179.7222 -0.3059 121.0508 -111.5873 5.6975 -58.9238 68.4381 -174.2771 -65.2609 55.5154 176.1344 175.9097 -63.314 57.305 58.0808 178.8571 -60.5239 -177.5906 -56.3119 63.4262 -59.7999 61.4788 -178.783 57.2962 178.5749 -61.687 173.0055 54.2304 -64.5813 40.6955 -78.0796 163.1087 -75.068 166.1569 47.3452 -159.0586 78.2247 -38.8786 -26.4036 -149.1202 93.7765 88.1141 -34.6025 -151.7058 -38.5493 79.7263 -160.6224 77.4053 -164.3191 -44.6678 -156.377 -38.1014 81.5499 1.8031 -119.5243 121.1663 120.0576 -1.2698 -120.5792 -115.175 123.4975 4.1882 22.6302 143.9913 -96.0932 -94.8816 26.4795 146.395 144.1357 -94.5032 25.4123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00195 0.00226 0.00276 0.00394 0.00761 0.01578 0.01633 0.01687 0.01719 0.01836 0.02002 0.02182 0.02532 0.02680 0.02726 0.02954 0.03057 0.03456 0.03571 0.03854 0.03942 0.03961 0.04031 0.04072 0.04141 0.04160 0.04360 0.04593 0.04693 0.05017 0.05397 0.06087 0.06148 0.06410 0.06551 0.06755 0.06889 0.09124 0.09622 0.09753 0.09787 0.10001 0.10191 0.10365 0.11043 0.11080 0.11371 0.11785 0.12235 0.12535 0.13155 0.13230 0.14555 0.15050 0.17285 0.18007 0.19439 0.20157 0.20641 0.21750 0.22181 0.23007 0.23283 0.24672 0.25050 0.25288 0.28245 0.28801 0.30278 0.30795 0.32278 0.32427 0.32589 0.32789 0.33294 0.33460 0.33813 0.34020 0.34146 0.34417 0.34712 0.34803 0.34918 0.35149 0.35311 0.35787 0.35893 0.36035 0.36331 0.39042 0.42316 0.46143 0.48191 0.51420 0.73519 Angle between quadratic step and forces= 74.18 degrees. 1 2 0.00024046 0.00000003 0.00000002 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 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 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 2.05048 2.62347 2.63462 2.65354 2.05139 2.61953 2.04796 2.63452 3.09555 2.62568 2.05136 2.77674 2.39964 3.07629 3.09530 2.07782 2.07465 2.07366 2.07433 2.07793 2.07707 2.81665 2.83373 1.99547 2.87319 2.06255 2.05841 2.90931 2.05733 2.05859 2.91504 2.06513 2.05870 2.05869 2.06128 2.09223 2.08707 2.10388 2.13744 2.07631 2.06944 2.07989 2.10650 2.09679 1.99600 2.14522 2.14076 2.06626 2.09881 2.11810 2.18289 2.00952 2.09077 1.89695 1.95860 1.90270 1.85920 1.88075 1.96263 1.95269 1.97610 1.94072 1.86441 1.85405 1.86905 1.94737 1.99063 1.93276 1.86607 1.86626 1.85383 2.04632 2.03547 1.75727 1.85163 1.86421 1.89613 1.78587 1.89094 1.89767 1.95975 2.01243 1.90941 1.83725 1.88157 1.87953 1.99975 1.96280 1.89689 1.81378 1.91204 1.95430 1.93132 1.96919 1.88295 1.83992 1.94841 1.91653 1.94751 1.93330 1.87880 -3.14096 0.00066 0.00109 -3.14047 -3.13934 0.00132 0.00180 -3.14072 -0.00297 3.08707 3.13859 -0.05456 -0.00251 -3.13887 3.14000 0.00365 0.00223 -3.13889 -3.08795 0.05411 2.75375 0.70214 -1.48385 -0.44364 -2.49525 1.60195 0.00045 3.14155 3.13674 -0.00534 2.11273 -1.94757 0.09944 -1.02841 1.19447 -3.04171 -1.13902 0.96893 3.07413 3.07020 -1.10504 1.00016 1.01370 3.12165 -1.05634 -3.09954 -0.98283 1.10700 -1.04371 1.07301 -3.12035 1.00001 3.11672 -1.07664 3.01952 0.94650 -1.12716 0.71027 -1.36275 2.84678 -1.31018 2.89998 0.82633 -2.77610 1.36528 -0.67856 -0.46083 -2.60264 1.63671 1.53788 -0.60393 -2.64777 -0.67281 1.39149 -2.80339 1.35098 -2.86791 -0.77960 -2.72929 -0.66500 1.42331 0.03147 -2.08609 2.11475 2.09540 -0.02216 -2.10450 -2.01018 2.15544 0.07310 0.39497 2.51312 -1.67714 -1.65600 0.46215 2.55508 2.51564 -1.64939 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-0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00036 -0.00039 -0.00035 -0.00034 -0.00038 -0.00034 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00007 0.00006 0.00008 0.00009 0.00008 0.00009 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00005 0.00006 0.00006 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 0.00018 0.00019 0.00020 0.00016 0.00018 0.00019 0.00016 0.00018 0.00018 -0.00008 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00020 -0.00022 -0.00022 -0.00022 -0.00024 -0.00023 -0.00023 -0.00024 -0.00024 0.00017 0.00018 0.00018 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00036 -0.00039 -0.00035 -0.00034 -0.00038 -0.00034 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00007 0.00006 0.00008 0.00009 0.00008 0.00009 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00005 0.00006 0.00006 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 0.00018 0.00019 0.00020 0.00016 0.00018 0.00019 0.00016 0.00018 0.00018 -0.00008 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00020 -0.00022 -0.00022 -0.00022 -0.00024 -0.00023 -0.00023 -0.00024 -0.00024 0.00017 0.00018 0.00018 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 2.05049 2.62348 2.63463 2.65354 2.05139 2.61953 2.04797 2.63452 3.09555 2.62568 2.05136 2.77675 2.39963 3.07629 3.09532 2.07783 2.07465 2.07366 2.07433 2.07794 2.07707 2.81666 2.83376 1.99544 2.87319 2.06255 2.05841 2.90931 2.05733 2.05859 2.91503 2.06513 2.05870 2.05869 2.06129 2.09224 2.08707 2.10388 2.13744 2.07632 2.06943 2.07989 2.10650 2.09679 1.99600 2.14525 2.14073 2.06626 2.09881 2.11811 2.18289 2.00952 2.09077 1.89692 1.95860 1.90270 1.85924 1.88077 1.96260 1.95267 1.97610 1.94073 1.86441 1.85405 1.86905 1.94736 1.99066 1.93275 1.86606 1.86627 1.85381 2.04631 2.03547 1.75728 1.85164 1.86420 1.89613 1.78587 1.89094 1.89767 1.95974 2.01245 1.90941 1.83726 1.88155 1.87953 1.99974 1.96282 1.89689 1.81376 1.91205 1.95430 1.93132 1.96920 1.88295 1.83992 1.94841 1.91653 1.94752 1.93329 1.87880 -3.14097 0.00067 0.00108 -3.14046 -3.13933 0.00132 0.00180 -3.14073 -0.00297 3.08708 3.13858 -0.05456 -0.00251 -3.13887 3.14001 0.00366 0.00223 -3.13887 -3.08796 0.05412 2.75339 0.70175 -1.48420 -0.44398 -2.49562 1.60161 0.00045 3.14153 3.13675 -0.00536 2.11274 -1.94756 0.09945 -1.02839 1.19449 -3.04168 -1.13895 0.96899 3.07420 3.07029 -1.10496 1.00025 1.01375 3.12169 -1.05629 -3.09951 -0.98278 1.10703 -1.04370 1.07302 -3.12034 1.00006 3.11678 -1.07658 3.01946 0.94646 -1.12720 0.71021 -1.36279 2.84674 -1.31024 2.89994 0.82629 -2.77592 1.36547 -0.67836 -0.46066 -2.60246 1.63690 1.53804 -0.60375 -2.64758 -0.67289 1.39140 -2.80346 1.35089 -2.86800 -0.77968 -2.72937 -0.66508 1.42324 0.03127 -2.08631 2.11454 2.09518 -0.02240 -2.10474 -2.01041 2.15520 0.07286 0.39514 2.51330 -1.67697 -1.65582 0.46233 2.55526 2.51581 -1.64922 0.44370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000978 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.302085e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 27 27 2 3 4 5 6 7 8 9 11 9 10 21 12 13 17 14 15 16 18 19 20 22 23 34 24 25 26 27 28 29 27 30 31 32 33 1.0851 1.3883 1.3942 1.4042 1.0855 1.3862 1.0837 1.3941 1.6381 1.3894 1.0855 1.4694 1.2698 1.6279 1.638 1.0995 1.0979 1.0973 1.0977 1.0996 1.0991 1.4905 1.4995 1.056 1.5204 1.0915 1.0893 1.5395 1.0887 1.0894 1.5426 1.0928 1.0894 1.0894 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 13 11 11 11 14 14 15 11 11 11 18 18 19 9 9 9 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 27 27 30 23 23 23 24 24 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 21 21 12 13 17 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 22 23 34 23 34 34 24 25 26 25 26 26 27 28 29 28 29 29 27 30 31 30 31 31 24 32 33 32 33 33 119.8762 119.5801 120.5437 122.4664 118.9637 118.5699 119.1689 120.6936 120.1375 114.3623 122.9121 122.6564 118.388 120.2531 121.3581 125.0704 115.1373 119.7923 108.6875 112.2193 109.0167 106.5243 107.7591 112.4505 111.881 113.2219 111.1949 106.8227 106.2293 107.0885 111.5758 114.0549 110.7387 106.9178 106.9291 106.2167 117.2456 116.6237 100.6841 106.0906 106.8111 108.6401 102.3226 108.343 108.7285 112.2857 115.3039 109.401 105.2664 107.806 107.689 114.5771 112.4603 108.6839 103.9217 109.552 111.973 110.6566 112.8265 107.8851 105.4196 111.6359 109.809 111.5841 110.77 107.6475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 9 9 9 23 23 23 34 34 34 9 9 9 22 22 22 34 34 34 21 21 21 25 25 25 26 26 26 21 21 21 28 28 28 29 29 29 22 22 22 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 21 7 21 12 13 17 12 13 17 5 21 5 21 22 23 34 22 23 34 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 24 32 33 24 32 33 24 32 33 23 32 33 23 32 33 23 32 -179.964 0.0381 0.0622 -179.9357 -179.8708 0.0759 0.1031 -179.9502 -0.1701 176.8759 179.8279 -3.1261 -0.144 -179.8438 179.909 0.2092 0.128 -179.8451 -176.9265 3.1005 157.778 40.2294 -85.0185 -25.4185 -142.967 91.785 0.0259 179.9978 179.7222 -0.3059 121.0508 -111.5873 5.6975 -58.9238 68.4381 -174.2771 -65.2609 55.5154 176.1344 175.9097 -63.314 57.305 58.0808 178.8571 -60.5239 -177.5906 -56.3119 63.4262 -59.7999 61.4788 -178.783 57.2962 178.5749 -61.687 173.0055 54.2304 -64.5813 40.6955 -78.0796 163.1087 -75.068 166.1569 47.3452 -159.0586 78.2247 -38.8786 -26.4036 -149.1202 93.7765 88.1141 -34.6025 -151.7058 -38.5493 79.7263 -160.6224 77.4053 -164.3191 -44.6678 -156.377 -38.1014 81.5499 1.8031 -119.5243 121.1663 120.0576 -1.2698 -120.5792 -115.175 123.4975 4.1882 22.6302 143.9913 -96.0932 -94.8816 26.4795 146.395 144.1357 -94.5032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.085069 0.000000 2.146030 1.388283 0.000000 2.148177 1.394183 2.416262 0.000000 3.422617 2.447858 1.404195 2.850623 0.000000 2.454485 2.136664 1.085547 3.391471 2.146656 0.000000 3.380561 2.397734 2.775353 1.386193 2.469852 3.860705 0.000000 2.483034 2.158871 3.400639 1.083736 3.934354 4.286361 2.145815 0.000000 3.811342 2.726305 2.351683 2.384017 1.394127 3.344457 1.389449 3.372938 0.000000 4.283760 3.386749 3.860808 2.148526 3.445097 4.946211 1.085531 2.477227 2.163037 0.000000 4.820321 3.964639 2.674839 4.487548 1.638096 2.845533 3.973872 5.571144 2.662993 4.825033 0.000000 5.755132 4.803602 3.653273 5.043636 2.372508 3.992892 4.226251 6.102576 2.845819 4.869740 1.269833 0.000000 5.147682 4.523970 3.169918 5.352348 2.711129 2.838966 5.115653 6.403347 3.938109 6.049210 1.627901 2.332044 0.000000 4.759663 4.333412 3.008803 5.386540 3.017612 2.328561 5.411862 6.390198 4.384806 6.429536 2.278856 3.279555 1.099535 0.000000 5.133591 4.538910 3.326538 5.315178 2.961195 3.077926 5.111900 6.318170 4.044478 6.013010 2.294497 2.694914 1.097857 1.764365 0.000000 6.224345 5.603597 4.235717 6.401019 3.665171 3.863702 6.066615 7.463365 4.806954 6.947649 2.268453 2.622070 1.097333 1.757139 1.765627 0.000000 5.457994 4.683294 3.476155 5.216984 2.667367 3.518251 4.736743 6.254464 3.526934 5.529566 1.637964 2.358862 2.714690 2.965128 3.685073 2.972789 0.000000 6.478733 5.731027 4.468052 6.289477 3.637576 4.382187 5.756169 7.336553 4.484180 6.507322 2.282583 2.676241 2.956202 3.275394 3.981660 2.794128 1.097686 0.000000 5.689282 4.844057 3.843469 5.123310 2.923293 4.125140 4.488836 6.102540 3.373646 5.132013 2.315238 2.725661 3.691161 3.994698 4.566136 3.986091 1.099595 1.765363 0.000000 5.050020 4.447657 3.289806 5.185924 2.930729 3.106380 4.983985 6.172885 3.955406 5.867865 2.272897 3.291576 2.978187 2.808584 3.985385 3.340710 1.099137 1.765123 1.758485 0.000000 5.280391 4.195446 3.681862 3.734157 2.417242 4.557901 2.473554 4.615535 1.469388 2.706916 2.903560 2.455265 4.329433 5.035503 4.471422 4.948125 3.645100 4.375759 3.299485 4.400841 0.000000 6.117900 5.062194 4.711567 4.404657 3.550136 5.606226 3.104509 5.125795 2.527057 2.973655 4.008118 3.273732 5.177083 6.003143 5.045549 5.737848 4.985730 5.598574 4.714285 5.796389 1.490506 0.000000 6.110223 5.055410 4.658045 4.450075 3.479570 5.529177 3.175164 5.197169 2.526375 3.104427 3.834647 3.417972 5.415631 6.053475 5.752777 5.923211 3.982595 4.640296 3.240222 4.729292 1.499546 2.389389 0.000000 7.490837 6.414485 5.956966 5.756091 4.667706 6.796149 4.396358 6.460733 3.735454 4.133337 4.745520 3.768414 5.984194 6.897512 5.981708 6.324527 5.427126 5.829069 5.001569 6.375721 2.345335 1.520427 2.452062 0.000000 5.984581 4.976859 4.930456 4.064660 3.977875 5.921652 2.783059 4.590953 2.735172 2.325737 4.773519 4.219707 5.943643 6.671129 5.757579 6.615230 5.728293 6.451836 5.388600 6.428869 2.106374 1.091454 2.755590 2.182108 0.000000 6.089287 5.081707 4.634324 4.606820 3.538856 5.426276 3.484730 5.368224 2.815806 3.551768 3.879685 3.102865 4.748076 5.627742 4.417131 5.293216 5.132217 5.686586 5.090670 5.933303 2.109668 1.089264 3.327667 2.216739 1.779777 0.000000 7.483612 6.412300 6.010373 5.704083 4.749785 6.874779 4.341398 6.373480 3.761188 4.020067 4.883511 4.116284 6.360264 7.151644 6.592329 6.718003 5.123467 5.565966 4.419281 6.008929 2.415486 2.412428 1.539540 1.542575 2.813804 3.386648 0.000000 6.241085 5.226069 4.650013 4.855686 3.479837 5.380211 3.744470 5.675783 2.906711 3.889949 3.528706 3.250636 5.146119 5.715250 5.678936 5.553685 3.255809 3.837544 2.359692 4.000582 2.105311 3.273525 1.088691 3.230842 3.781240 4.070431 2.224782 0.000000 5.798359 4.798785 4.691375 3.990752 3.749716 5.646198 2.781671 4.573379 2.622074 2.505823 4.466634 4.269420 6.043216 6.554516 6.357683 6.672069 4.569531 5.358568 3.776360 5.129838 2.104292 2.890995 1.089359 3.177389 2.850018 3.878585 2.199624 1.769689 0.000000 7.892208 6.818552 6.155769 6.354826 4.795750 6.867503 5.049877 7.161554 4.143909 4.970639 4.506021 3.357000 5.603367 6.596458 5.621734 5.770097 5.186287 5.400970 4.886745 6.216446 2.739478 2.148969 2.995014 1.092818 3.061594 2.442296 2.182463 3.487710 3.919628 0.000000 8.250069 7.193270 6.851584 6.413639 5.620333 7.725063 5.060873 7.004764 4.602529 4.619898 5.778497 4.780360 6.944681 7.876570 6.842493 7.279114 6.514715 6.903886 6.082327 7.458177 3.310876 2.176709 3.356287 1.089418 2.464573 2.725337 2.206863 4.207165 3.896926 1.764180 0.000000 8.251812 7.183161 6.643219 6.592103 5.330353 7.415261 5.263462 7.312165 4.534339 5.031670 5.167055 4.333810 6.623792 7.436667 6.966171 6.822644 5.165682 5.415633 4.415188 6.106756 3.165312 3.309817 2.189472 2.191519 3.857504 4.160647 1.089412 2.394228 2.953232 2.375066 2.791403 0.000000 7.886658 6.845621 6.641191 5.954444 5.485636 7.577820 4.605841 6.464546 4.337432 4.042235 5.827805 5.137329 7.327459 8.076147 7.523509 7.748347 6.044597 6.550699 5.267738 6.856618 3.160870 2.967408 2.167528 2.182365 2.985669 4.008795 1.090783 2.940439 2.326642 3.030145 2.393826 1.759865 0.000000 5.555622 4.497885 3.668828 4.343610 2.271345 4.351120 3.251011 5.325007 1.962004 3.679307 2.135503 1.438559 3.534857 4.349634 3.765591 4.017117 2.960140 3.540837 2.812092 3.853480 1.055956 2.060838 2.091865 2.636371 2.950535 2.297099 2.852658 2.253215 2.933851 2.589743 3.686040 3.307478 3.801018 0.000000 0.8822807 0.5420902 0.3998143 1 -548.876722941 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.31D+01 3.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 7.79D+00 3.40D-01. 102 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.63D-01 4.91D-02. 102 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.37D-03 3.89D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.12D-05 3.30D-04. 102 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 8.20D-08 2.50D-05. 99 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 5.30D-10 1.81D-06. 33 vectors produced by pass 7 Test12= 2.05D-14 1.00D-09 XBig12= 2.98D-12 1.28D-07. 3 vectors produced by pass 8 Test12= 2.05D-14 1.00D-09 XBig12= 1.56D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 747 with 105 vectors. Isotropic polarizability for W= 0.000000 187.08 Bohr**3. 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0.46461 0.01854 0.05545 0.00408 0.00862 0.00898 0.27454 0.45919 0.01866 -0.00521 0.00713 0.00974 0.00416 0.27258 0.47248 0.02181 0.00674 0.00611 0.01128 0.00437 0.27197 0.47497 0.01680 -0.01946 0.00695 0.00859 0.00692 0.27290 0.47609 0.01909 -0.01801 0.00891 0.00639 0.00701 0.27341 0.47683 0.02734 0.00993 0.00454 0.01285 0.00453 0.24574 0.37106 0.13693 0.07779 0.00731 0.03655 0.00562 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 H C C C C H C H C H B H C H H H C H H H N C C C H H C H H H H H H H 0.218194 -0.383156 -0.176808 -0.582998 0.209450 0.200796 -0.112223 0.230589 0.046189 0.204849 -0.320679 -0.046748 -0.558651 0.119438 0.131868 0.138510 -0.573118 0.119347 0.087811 0.145755 0.447084 -0.254645 -0.261026 -0.464385 0.195438 0.256987 -0.391755 0.167018 0.231799 0.204623 0.233254 0.227610 0.190573 0.119010 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 13 17 21 22 23 24 27 C C C C C C B C C N C C C C -0.164961 0.023988 -0.352410 0.209450 0.092626 0.046189 -0.367427 -0.168836 -0.220204 0.566094 0.197779 0.137791 -0.026508 0.026429 -0.00000 210.539 -4.623 205.233 -4.326 -6.907 145.461 191.198 -1.544 192.721 -1.639 -5.019 144.402 -0.0006 -0.0005 0.0002 6.1910 10.6499 16.8306 39.7293 52.1374 76.5735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6158 52.0496 76.4841 89.7830 121.8849 128.8010 187.3292 216.1878 227.5211 231.5056 253.8538 288.3435 334.2904 349.2617 438.2490 498.3893 513.5339 549.9600 564.4820 623.9528 658.9531 703.4120 740.5711 760.9034 781.1751 787.7244 807.7793 815.6296 831.0891 885.4442 893.8521 917.7876 923.4497 954.5614 962.5654 976.5474 984.1362 993.5154 1021.5600 1027.6903 1071.2500 1075.1150 1092.5602 1107.4051 1111.2445 1118.1715 1172.0153 1189.3264 1214.9801 1233.3617 1245.0255 1253.1486 1266.0298 1301.5933 1307.8656 1318.7299 1321.8085 1330.4876 1335.4804 1348.5354 1382.3053 1396.3759 1462.0900 1466.2899 1475.5893 1481.2476 1484.4266 1493.3893 1495.8249 1506.8406 1509.1755 1519.4455 1528.6869 1541.0687 1640.2587 1675.8601 2018.0045 2890.7468 2987.7144 2994.1086 3045.5594 3052.7911 3061.9264 3068.7015 3080.2369 3094.3589 3097.5120 3113.5558 3138.8202 3150.2263 3165.7487 3174.8434 3177.1407 3183.9906 3194.2797 3211.9071 2.0812 2.6104 3.0000 2.9256 3.1277 2.4748 1.8520 1.3069 1.0722 2.3219 2.9203 2.5802 3.5003 3.4076 3.4068 3.1414 2.6191 2.4427 3.5264 2.4572 5.5034 3.9022 1.2429 1.6976 1.7759 2.0816 1.2156 1.6514 2.4499 2.4705 1.3669 1.5407 2.6201 2.1595 1.9912 1.7948 1.6049 1.5943 1.3258 2.4389 2.3313 2.0056 2.0090 1.8798 2.1231 4.6467 1.6718 1.1734 1.9097 1.4464 1.3894 1.3553 1.3501 1.4725 1.2848 1.2529 2.1270 1.7452 1.3686 1.2899 1.3881 1.4032 1.4659 1.0564 1.0577 1.0528 1.0555 2.0090 1.1250 1.0899 1.1342 1.4218 1.1014 1.3630 5.2239 5.6120 1.0698 1.0856 1.0364 1.0375 1.0981 1.0970 1.0997 1.0995 1.0666 1.0629 1.0609 1.0611 1.1025 1.1048 1.1085 1.1090 1.0861 1.0896 1.0938 1.0980 0.0019 0.0042 0.0103 0.0139 0.0274 0.0242 0.0383 0.0360 0.0327 0.0733 0.1109 0.1264 0.2305 0.2449 0.3855 0.4597 0.4070 0.4353 0.6620 0.5636 1.4080 1.1376 0.4016 0.5791 0.6385 0.7610 0.4673 0.6473 0.9970 1.1412 0.6435 0.7647 1.3164 1.1593 1.0870 1.0084 0.9158 0.9272 0.8152 1.5176 1.5763 1.3659 1.4129 1.3583 1.5447 3.4230 1.3530 0.9779 1.6609 1.2964 1.2689 1.2540 1.2750 1.4698 1.2949 1.2838 2.1896 1.8202 1.4381 1.3821 1.5627 1.6120 1.8463 1.3382 1.3569 1.3610 1.3703 2.6398 1.4831 1.4581 1.5220 1.9340 1.5165 1.9071 8.2808 9.2863 2.5669 5.3451 5.4506 5.4801 6.0011 6.0233 6.0743 6.1001 5.9624 5.9963 5.9972 6.0604 6.3996 6.4596 6.5451 6.5859 6.4596 6.5081 6.5755 6.6738 0.3553 1.5991 0.4471 0.5145 3.2439 7.0606 4.5201 7.9333 0.6552 5.2411 4.7412 0.7433 5.2658 1.3459 4.2262 12.3272 4.9311 4.9063 4.1615 2.6132 4.7216 1.6868 13.5833 34.2578 28.7210 1.2611 3.7140 1.9616 1.4768 11.4667 2.6518 14.1759 5.4083 17.9377 1.3641 3.1863 0.9987 0.9993 0.2502 31.4692 5.9368 5.6905 32.3309 2.6423 21.3161 10.5076 2.0441 0.2772 8.1357 37.4496 6.8665 94.4370 46.8819 14.1096 33.0173 7.5610 72.0205 5.1138 1.5843 4.2812 2.9365 1.9354 151.9379 4.1418 4.6152 2.1085 0.8274 4.3889 11.5844 9.5208 16.0153 34.7522 2.9918 42.6381 19.3236 7.1762 736.3924 1000.3473 83.0660 33.9589 96.1199 72.4382 78.0930 105.8969 18.9118 24.9926 7.4376 8.7266 7.5831 17.0846 3.8478 5.2568 6.6018 4.9099 34.9673 21.6096 -0.02 0.04 0.03 -0.02 0.02 0.02 -0.00 0.01 0.02 -0.04 0.02 0.02 -0.00 -0.01 0.01 0.01 0.02 0.02 -0.04 -0.00 0.01 -0.05 0.02 0.02 -0.02 -0.02 0.01 -0.05 -0.01 0.02 0.02 -0.03 0.02 -0.01 -0.03 0.08 -0.00 0.01 -0.05 0.02 0.01 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