Gaussian 16 GINC-IRENE4510 PENASFRA h_dibenzofuran_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 208.96689999999995 -1 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;/rC:-1.468,-.6245,.2757;-1.6313,.7636,.2179;-.1074,-.9517,.2247;-.2968,1.3283,.1253;.5474,.2134,.1372;.2811,2.591,.0352;1.9184,.3202,.0644;1.6688,2.7007,-.0401;-.3353,3.482,.0227;2.4975,1.5763,-.0271;2.1235,3.681,-.1113;3.573,1.6956,-.0892;-2.9237,1.2896,.2568;-3.1002,2.3582,.2156;-3.9684,.3829,.35;-4.9893,.7494,.3826;-3.7372,-1.0009,.4036;-2.4639,-1.5862,.3699;-4.5932,-1.6655,.4757;-2.1502,-3.1728,.4355;2.6756,-.9407,.0868;3.4082,-1.191,-1.1926;4.1719,-.4248,-1.3093;3.8634,-2.1789,-1.145;2.6932,-1.1386,-2.0107;3.5629,-1.0565,1.2847;4.0145,-2.0469,1.2874;4.3323,-.2896,1.2231;2.9543,-.9105,2.1742;-1.4499,-3.4086,1.4229;-1.5186,-3.5092,-.5685;-3.1998,-3.8032,.5026; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_dibenzofuran_hydride.log nprocshared=128 mem=30GB chk=h_dibenzofuran_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 h_dibenzofuran_hydride 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 23 24 25 27 28 29 1.3989 1.4004 1.3876 1.4519 1.3959 1.3393 1.3985 1.3916 1.3771 1.394 1.0835 1.3862 1.471 1.3969 1.0829 1.0838 1.0839 1.3864 1.0851 1.4041 1.4017 1.0861 1.6187 1.2332 1.2329 1.2262 1.4955 1.4952 1.0881 1.0888 1.0878 1.0885 1.088 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.101 127.3558 122.5432 106.3382 118.7353 134.9265 105.912 104.1371 137.6207 118.2421 113.5118 123.8919 122.5963 119.2301 120.7072 120.0627 119.3219 116.4352 124.2427 121.7859 119.5208 118.6933 118.8235 121.2057 119.9708 121.4144 116.9461 121.6395 119.3474 121.5363 119.1163 124.0656 118.4118 117.5226 111.3608 122.8829 125.7559 109.2677 109.4969 109.8898 107.9981 110.1175 110.0389 112.4944 112.5876 112.4386 108.5265 108.6173 108.2581 110.5034 110.2893 110.5753 108.5832 108.6465 108.221 110.3746 110.6221 110.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 27 28 29 27 28 29 0.0272 -179.9734 -179.9688 0.0306 -0.0133 179.9829 0.0291 -179.7552 -179.9664 0.2493 -0.0294 179.8994 179.9713 -0.0999 179.9518 -0.0602 -0.049 179.9391 -0.0069 -179.9643 0.023 179.9811 -179.9225 0.0356 -179.883 0.0707 0.0387 179.9924 179.8398 -0.0124 -0.1139 -179.9661 -0.0348 179.9443 -179.9889 -0.0097 0.1147 -179.8067 179.9546 0.0332 115.0064 -116.6984 -64.8377 63.4575 -0.0427 179.8796 179.9779 -0.0997 -179.9762 0.0317 0.0118 -179.9803 0.0327 -179.9628 -179.9594 0.0451 -0.0601 179.7167 179.9355 -0.2878 59.7118 -58.3872 -179.3617 -120.0406 121.8604 0.8859 65.3349 -174.4867 -54.3782 -63.0384 57.14 177.2485 174.5069 -65.4198 54.3833 -57.1686 62.9046 -177.2923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00179 0.00434 0.00881 0.01119 0.01408 0.01551 0.01677 0.01779 0.01865 0.01987 0.02066 0.02086 0.02126 0.02151 0.02172 0.02179 0.02199 0.02232 0.02291 0.02379 0.02457 0.02832 0.04913 0.05843 0.06690 0.07001 0.07388 0.07560 0.09940 0.12942 0.14169 0.14529 0.14805 0.15106 0.15710 0.15873 0.16003 0.16077 0.16159 0.16301 0.16396 0.16927 0.17082 0.17822 0.18603 0.19557 0.21206 0.21429 0.22014 0.22210 0.22308 0.22679 0.22937 0.23282 0.24375 0.25342 0.25832 0.27214 0.31178 0.32859 0.33768 0.34783 0.34846 0.34931 0.34982 0.35122 0.35256 0.35375 0.35477 0.35543 0.35588 0.35700 0.36620 0.36819 0.38847 0.39526 0.41330 0.41888 0.43455 0.44447 0.44719 0.44838 0.45162 0.46500 0.47219 0.47627 0.48895 0.51076 0.54384 -3.12189866e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.63994 2.61006 2.63672 2.73972 2.63973 2.56501 2.63834 2.63979 2.65467 2.61384 2.04838 2.64502 2.64803 2.64944 2.05016 2.04525 2.05028 2.61928 2.05243 2.65533 2.64724 2.05405 3.05969 2.33217 2.32853 2.32881 2.73325 2.75780 2.08615 2.06339 2.06358 2.06401 2.08270 2.05473 1.92472 2.20603 2.15242 1.85088 2.08185 2.35045 1.86545 1.83439 2.35006 2.09845 1.94923 2.17949 2.15430 2.05250 2.11305 2.11762 2.00504 2.12042 2.15695 2.12190 2.09253 2.06871 2.13405 2.08531 2.06382 2.11686 2.04387 2.12245 2.08665 2.11600 2.08052 2.16619 2.06482 2.05218 1.95240 2.15225 2.17851 1.91310 1.91908 1.91762 1.88260 1.91425 1.91687 2.03801 2.03843 1.96343 1.97534 1.89382 1.92821 1.88387 1.89489 1.88523 1.89853 1.94661 1.93454 1.89289 1.88558 1.90422 -0.00629 3.13757 3.12969 -0.00963 0.01282 -3.12337 0.00839 -3.12551 -3.13950 0.00978 -0.00248 3.11201 3.13633 -0.03236 -3.13968 0.00361 0.00498 -3.13492 -0.01468 -3.13657 0.01071 3.13293 -3.10857 0.01365 -3.11622 0.01778 -0.00491 3.12909 3.11231 0.01170 -0.00734 -3.10795 -0.00922 -3.14130 3.13998 0.00790 -0.00716 3.13181 3.09249 -0.05173 3.00027 -0.88667 -0.09669 2.29955 0.01581 -3.12319 -3.13517 0.00902 3.14087 0.00218 0.00098 -3.13771 -0.00307 3.13655 3.14142 -0.00215 -0.00196 3.13181 -3.14159 -0.00782 1.03693 -1.02980 -3.14154 -2.09597 2.12048 0.00874 1.21398 -2.97870 -0.91503 -1.21306 0.87745 2.94111 2.93079 -1.26539 0.86009 -0.92553 1.16148 -2.99623 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00005 0.00007 -0.00006 0.00004 -0.00005 -0.00004 0.00001 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00003 0.00002 0.00001 0.00012 0.00015 0.00003 0.00006 -0.00012 -0.00003 -0.00004 -0.00001 -0.00014 -0.00011 -0.00007 -0.00005 -0.00010 -0.00008 0.00002 -0.00001 0.00006 0.00003 0.00008 0.00005 -0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 -0.00007 0.00002 -0.00010 0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00005 0.00012 0.00007 0.00003 -0.00006 -0.00010 -0.00019 -0.00003 0.00002 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0.00006 0.00004 -0.00017 -0.00014 -0.00017 -0.00016 -0.00013 -0.00016 0.00002 0.00001 0.00001 0.00015 0.00014 0.00014 -0.00008 -0.00008 -0.00012 -0.00017 -0.00017 -0.00021 2.63994 2.61006 2.63675 2.73973 2.63973 2.56500 2.63833 2.63979 2.65468 2.61385 2.04838 2.64501 2.64809 2.64944 2.05015 2.04526 2.05028 2.61927 2.05243 2.65533 2.64723 2.05405 3.05971 2.33217 2.32856 2.32882 2.73325 2.75781 2.08614 2.06340 2.06358 2.06402 2.08269 2.05474 1.92470 2.20603 2.15244 1.85089 2.08184 2.35045 1.86547 1.83439 2.35007 2.09842 1.94921 2.17948 2.15432 2.05251 2.11304 2.11761 2.00503 2.12042 2.15696 2.12190 2.09254 2.06871 2.13405 2.08532 2.06381 2.11687 2.04387 2.12244 2.08665 2.11600 2.08053 2.16620 2.06482 2.05217 1.95239 2.15223 2.17854 1.91307 1.91910 1.91760 1.88258 1.91428 1.91689 2.03803 2.03836 1.96340 1.97537 1.89382 1.92821 1.88385 1.89488 1.88523 1.89858 1.94653 1.93457 1.89291 1.88558 1.90421 -0.00613 3.13773 3.12980 -0.00953 0.01267 -3.12347 0.00830 -3.12559 -3.13965 0.00964 -0.00259 3.11188 3.13622 -0.03250 -3.13968 0.00358 0.00498 -3.13494 -0.01460 -3.13650 0.01073 3.13296 -3.10853 0.01371 -3.11621 0.01777 -0.00493 3.12905 3.11226 0.01157 -0.00740 -3.10810 -0.00923 -3.14134 3.14000 0.00789 -0.00712 3.13179 3.09262 -0.05167 3.00031 -0.88675 -0.09675 2.29937 0.01580 -3.12313 -3.13515 0.00910 3.14089 0.00212 0.00097 -3.13780 -0.00299 3.13657 3.14142 -0.00221 -0.00196 3.13180 -3.14154 -0.00778 1.03676 -1.02994 3.14147 -2.09613 2.12035 0.00858 1.21400 -2.97869 -0.91502 -1.21291 0.87758 2.94125 2.93071 -1.26546 0.85996 -0.92570 1.16131 -2.99645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001109 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.278042e-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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 23 24 25 27 28 29 1.397 1.3812 1.3953 1.4498 1.3969 1.3573 1.3961 1.3969 1.4048 1.3832 1.084 1.3997 1.4013 1.402 1.0849 1.0823 1.085 1.3861 1.0861 1.4051 1.4009 1.087 1.6191 1.2341 1.2322 1.2324 1.4464 1.4594 1.1039 1.0919 1.092 1.0922 1.1021 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.2784 126.3962 123.3246 106.0478 119.281 134.6711 106.8822 105.1028 134.6483 120.2322 111.6824 124.8754 123.432 117.5993 121.0687 121.3305 114.8803 121.491 123.584 121.5762 119.8934 118.5283 122.2723 119.4795 118.2481 121.2874 117.1051 121.6074 119.5564 121.2381 119.2052 124.1133 118.3053 117.5812 111.8642 123.315 124.8192 109.6126 109.955 109.8718 107.8653 109.6785 109.8283 116.7696 116.7933 112.4963 113.1789 108.5077 110.4782 107.9378 108.569 108.0156 108.7779 111.5323 110.8409 108.4547 108.036 109.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 27 28 29 27 28 -0.3604 179.7697 179.3181 -0.5519 0.7345 -178.9558 0.481 -179.0788 -179.88 0.5602 -0.1422 178.3051 179.6984 -1.8543 -179.8905 0.2066 0.2852 -179.6177 -0.8411 -179.7121 0.6137 179.5038 -178.1078 0.7823 -178.5464 1.0189 -0.2815 179.2838 178.3225 0.6705 -0.4204 -178.0724 -0.5284 -179.9835 179.9075 0.4524 -0.4101 179.4395 177.1865 -2.964 171.9031 -50.8024 -5.5399 131.7547 0.9057 -178.9456 -179.632 0.5167 179.9586 0.125 0.0561 -179.7776 -0.1757 179.7111 179.9901 -0.1232 -0.1124 179.4394 -179.9999 -0.4481 59.4118 -59.0031 180.0029 -120.0905 121.4946 0.5006 69.5562 -170.6667 -52.4274 -69.5031 50.274 168.5133 167.9222 -72.5012 49.2795 -53.0289 66.5477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 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 0 208.96689999999995 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;/rC:-1.468,-.6245,.2757;-1.6313,.7636,.2179;-.1074,-.9517,.2247;-.2968,1.3283,.1253;.5474,.2134,.1372;.2811,2.591,.0352;1.9184,.3202,.0643;1.6688,2.7007,-.0401;-.3353,3.482,.0227;2.4975,1.5763,-.0271;2.1235,3.681,-.1113;3.573,1.6956,-.0892;-2.9237,1.2896,.2568;-3.1002,2.3582,.2156;-3.9684,.3829,.35;-4.9893,.7494,.3825;-3.7372,-1.0009,.4036;-2.4639,-1.5862,.3699;-4.5932,-1.6655,.4757;-2.1502,-3.1728,.4355;2.6756,-.9407,.0868;3.4082,-1.191,-1.1926;4.1719,-.4248,-1.3093;3.8634,-2.1789,-1.145;2.6932,-1.1386,-2.0107;3.5629,-1.0565,1.2846;4.0145,-2.0469,1.2874;4.3322,-.2896,1.2231;2.9543,-.9105,2.1742;-1.4499,-3.4086,1.4229;-1.5186,-3.5092,-.5685;-3.1998,-3.8032,.5026; 0.000000 1.398918 0.000000 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0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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 1.10458 0.88451 0.18776 0.24689 0.18716 0.76451 0.45929 0.54376 0.47229 0.44484 0.00720 0.15293 0.36194 0.49656 -0.10051 0.93249 0.05696 0.00801 0.02113 0.01250 0.04415 0.03013 1.10431 0.88474 0.23172 0.23141 0.18287 0.75086 0.52377 0.52931 0.46980 0.37364 0.17179 0.18241 0.37310 -1.00644 -0.29950 0.05315 -0.04536 0.00519 0.01363 0.01002 0.02727 0.01816 1.08454 0.90856 0.28148 0.32707 0.35805 0.99763 0.62508 0.69914 0.74656 0.86541 0.37876 0.45307 0.59748 -0.10209 -0.09858 -0.11458 -0.04782 0.00217 0.00242 0.00262 0.00500 0.00509 1.10434 0.88472 0.22521 0.23920 0.17896 0.75463 0.52567 0.53075 0.46043 0.36842 0.21055 0.15162 0.36418 -1.00397 -0.24042 -0.15248 -0.02761 0.00547 0.01137 0.01328 0.01742 0.02836 1.10447 0.88462 0.23602 0.20216 0.19189 0.75799 0.53130 0.48274 0.48444 0.43298 0.09185 0.03848 0.35243 0.65077 0.51426 0.25648 0.02321 0.00842 0.01555 0.02169 0.03438 0.03638 1.10435 0.88474 0.23404 0.22853 0.17960 0.74774 0.52467 0.51820 0.45326 0.46020 0.17818 0.21433 0.37555 0.07712 -0.02038 0.14479 0.03640 0.00476 0.00877 0.00704 0.01631 0.02212 1.10445 0.88480 0.22490 0.22354 0.18084 0.75682 0.52013 0.51918 0.45972 0.37782 0.14000 0.05460 0.35862 0.54184 0.07048 -0.01023 -0.08419 0.00634 0.01350 0.01865 0.03292 0.02624 1.10440 0.88475 0.23588 0.22752 0.17484 0.75174 0.52653 0.51684 0.44291 0.43081 0.17060 0.24671 0.37543 0.17945 0.02900 0.00726 0.01519 0.00410 0.01203 0.00565 0.01833 0.01993 0.27206 0.49970 0.05264 -0.00688 0.00793 0.01083 0.00639 1.10434 0.88476 0.22741 0.23013 0.18487 0.74594 0.51577 0.51872 0.46215 0.45337 0.26429 0.16624 0.41172 -0.58005 0.16950 -0.28246 0.02209 0.00416 0.00393 0.01153 0.02085 0.01458 0.27316 0.49860 0.03931 -0.04919 0.00573 0.01242 0.00655 0.27377 0.48864 0.05897 -0.02408 0.01429 0.00455 0.00723 1.10436 0.88476 0.23226 0.22887 0.17999 0.74793 0.52740 0.51319 0.45340 0.45975 0.17150 0.23475 0.38267 0.10862 -0.17860 0.16565 0.06601 0.00450 0.01185 0.00425 0.02244 0.01619 0.27244 0.50105 0.06007 -0.00671 0.00464 0.01386 0.00660 1.10441 0.88475 0.22731 0.23617 0.17388 0.75217 0.51296 0.52996 0.44052 0.43677 0.23888 0.16818 0.38187 0.13864 0.00859 0.04377 0.02309 0.00431 0.00468 0.01155 0.01947 0.01903 0.27346 0.50015 0.04968 -0.04015 0.01272 0.00540 0.00638 1.10445 0.88473 0.23101 0.23001 0.17214 0.75452 0.52161 0.52174 0.43594 0.46524 0.25813 0.17187 0.38954 -0.09684 -0.01121 0.16277 0.02823 0.00372 0.00648 0.00816 0.01795 0.02280 1.10460 0.88464 0.22225 0.24901 0.14873 0.76536 0.51385 0.57229 0.38861 0.50920 0.15406 0.19624 0.30676 0.03315 -0.43487 0.05512 -0.06857 0.00398 0.00922 0.01125 0.01242 0.02441 0.27386 0.49108 0.05917 -0.04935 0.00959 0.00830 0.00621 1.13178 0.85526 0.17155 0.15961 0.16850 0.59078 0.37158 0.36132 0.37822 0.31553 0.26185 0.13564 0.24969 0.09080 0.00920 0.00518 0.04007 0.01196 0.01345 0.00800 0.01656 0.01259 1.09532 0.89604 0.24596 0.26022 0.28797 0.83767 0.57513 0.59992 0.64771 0.70242 0.34273 0.38824 0.49138 -0.28413 -0.08122 -0.09121 -0.03162 0.00678 0.00504 0.00641 0.00826 0.00850 1.10435 0.88493 0.19112 0.22582 0.21997 0.73788 0.47239 0.52990 0.52111 0.48427 0.18216 0.36260 0.32444 0.06370 -0.01895 0.03515 -0.01127 0.01083 0.01717 0.00964 0.01402 0.01543 0.27173 0.48243 0.07303 0.00156 0.00576 0.00686 0.00810 0.27347 0.48165 0.05705 -0.01031 0.00497 0.01140 0.00509 0.27333 0.47901 0.06539 0.00550 0.00327 0.00724 0.01113 1.10436 0.88494 0.23434 0.20545 0.19671 0.73635 0.54496 0.49543 0.48238 0.51206 0.38779 0.25337 0.22785 0.13770 -0.00874 0.00211 -0.00462 0.01895 0.00922 0.01642 0.01069 0.00911 0.27368 0.48693 0.07058 -0.00460 0.00688 0.01043 0.00417 0.27199 0.48812 0.07698 -0.01222 0.00608 0.00474 0.00978 0.27073 0.45618 0.02977 0.04881 0.01519 0.00471 0.00421 0.25705 0.53944 0.33967 0.01284 0.00454 0.00231 0.00515 0.25734 0.53899 0.33044 0.02275 0.00352 0.00277 0.00579 0.25898 0.54670 0.34051 -0.02983 0.00578 0.00339 0.00292 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H H H -1.319084 1.214147 0.022965 1.349906 -1.352498 -0.400343 -0.420972 -0.379890 0.157328 0.446170 0.213418 0.176628 -0.341735 0.148036 -0.360964 0.192374 -0.282964 0.338275 0.201143 -0.359114 0.082488 -0.376662 0.150527 0.176675 0.155133 -0.456821 0.151934 0.154539 0.170399 -0.160992 -0.161604 -0.128444 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.282683 -0.273917 -0.249529 -0.235589 -0.224733 0.067363 0.075955 0.078245 0.083204 0.091915 1.151218 0.737416 1.286760 1.265669 1.344326 0.144281 0.372027 0.953878 0.150322 0.142806 6.944027177854D+02 9.6607 11.0455 -2.5157 14.8883 -120.2139 -146.4488 -115.2292 -27.7310 5.3312 7.1647 7.0834 -19.1515 12.0680 -27.7310 5.3312 7.1647 115.1656 193.7344 -57.1271 102.2494 63.8835 -34.5871 26.4418 18.9084 -49.1146 -21.8931 -4039.1802 -2508.8596 -367.0937 -391.1970 267.9027 -568.7072 271.4144 319.6046 201.5605 -1188.5783 -783.8421 -469.3662 93.8403 158.3504 -99.0295 0 -697.37254 4.688E-9 6.921E-6 5.2663635,-14.2386606,8.9722971,-20.6172818,3.9636377,5.3268028 C01 [X(C14H15B1N1O1)] 3.8343055 4.3257016 -0.7501588 -0.000002565 -0.000003175 -0.000005483 0.000000311 -0.000004093 0.000004743 0.000004751 0.000015800 0.000010055 -0.000000047 -0.000006551 0.000008801 -0.000006302 0.000010481 -0.000001057 -0.000004123 -0.000001930 0.000000677 -0.000017441 0.000012377 -0.000007562 0.000002980 0.000005317 0.000005117 -0.000004553 -0.000000471 0.000005711 -0.000006354 0.000002639 -0.000007712 -0.000004622 -0.000000227 0.000000234 -0.000001614 0.000006057 -0.000002266 -0.000000338 -0.000002579 0.000012558 -0.000002147 -0.000003906 0.000009392 0.000000556 -0.000001069 0.000014282 0.000000503 -0.000004297 0.000010688 0.000001864 0.000000094 0.000004051 -0.000009885 -0.000010418 0.000006017 0.000006761 -0.000004410 0.000008929 -0.000002093 -0.000004932 0.000007838 0.000022353 -0.000002132 -0.000007833 -0.000000123 0.000002918 0.000000174 -0.000001146 0.000000189 -0.000013873 -0.000000345 0.000002594 -0.000010086 -0.000004423 0.000007452 -0.000009459 0.000006764 -0.000003858 -0.000008558 0.000002431 -0.000005212 -0.000006381 0.000002898 0.000006352 -0.000015802 -0.000001427 -0.000006076 0.000000664 0.000009431 0.000002027 -0.000004708 0.000006959 -0.000007041 -0.000011206 0.000000985 -0.000001918 0.000002057 208.96689999999995 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;/rC:-1.405,-.6113,.3465;-1.584,.7699,.2375;-.0746,-.9371,.1689;-.2693,1.3256,-.0164;.5925,.2272,-.0352;.2251,2.6114,-.2479;1.9746,.3317,-.264;1.5813,2.7434,-.4857;-.4336,3.4723,-.2478;2.4381,1.6337,-.4851;2.0049,3.7251,-.6697;3.493,1.801,-.6603;-2.8658,1.3062,.3815;-3.0422,2.3737,.3013;-3.8982,.4161,.6328;-4.9108,.7902,.7524;-3.6602,-.9646,.7398;-2.3981,-1.5571,.6038;-4.5041,-1.6189,.9425;-2.1024,-3.1434,.7364;2.796,-.8025,-.3136;4.1652,-.5973,-.7323;4.7679,-.044,.0088;4.6313,-1.5731,-.8836;4.1978,-.0567,-1.6805;2.6866,-1.743,.7969;3.2079,-2.6649,.5295;3.1418,-1.3389,1.7156;1.6461,-1.9896,.9939;-1.3021,-3.3402,1.6551;-1.5946,-3.565,-.3041;-3.1521,-3.7476,.9639; Gaussian 16 GINC-IRENE4510 PENASFRA h_dibenzofuran_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.96689999999995 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,21,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s20;/rC:-1.405,-.6113,.3465;-1.584,.7699,.2375;-.0746,-.9371,.1689;-.2693,1.3256,-.0164;.5925,.2272,-.0352;.2251,2.6114,-.2479;1.9746,.3317,-.264;1.5813,2.7434,-.4857;-.4336,3.4723,-.2478;2.4381,1.6337,-.4851;2.0049,3.7251,-.6697;3.493,1.801,-.6603;-2.8658,1.3062,.3815;-3.0422,2.3737,.3013;-3.8982,.4161,.6328;-4.9108,.7902,.7524;-3.6602,-.9646,.7398;-2.3981,-1.5571,.6038;-4.5041,-1.6189,.9425;-2.1024,-3.1434,.7364;2.796,-.8025,-.3136;4.1652,-.5973,-.7323;4.7679,-.044,.0088;4.6313,-1.5731,-.8836;4.1978,-.0567,-1.6805;2.6866,-1.743,.7969;3.2079,-2.6649,.5295;3.1418,-1.3389,1.7156;1.6461,-1.9896,.9939;-1.3021,-3.3402,1.6551;-1.5946,-3.565,-.3041;-3.1521,-3.7476,.9639; h_dibenzofuran_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 23 24 25 27 28 29 1.397 1.3812 1.3953 1.4498 1.3969 1.3573 1.3961 1.3969 1.4048 1.3832 1.084 1.3997 1.4013 1.402 1.0849 1.0823 1.085 1.3861 1.0861 1.4051 1.4009 1.087 1.6191 1.2341 1.2322 1.2324 1.4464 1.4594 1.1039 1.0919 1.092 1.0922 1.1021 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.2784 126.3962 123.3246 106.0478 119.281 134.6711 106.8822 105.1028 134.6483 120.2322 111.6824 124.8754 123.432 117.5993 121.0687 121.3305 114.8803 121.491 123.584 121.5762 119.8934 118.5283 122.2723 119.4795 118.2481 121.2874 117.1051 121.6074 119.5564 121.2381 119.2052 124.1133 118.3053 117.5812 111.8642 123.315 124.8192 109.6126 109.955 109.8718 107.8653 109.6785 109.8283 116.7696 116.7933 112.4963 113.1789 108.5077 110.4782 107.9378 108.569 108.0156 108.7779 111.5323 110.8409 108.4547 108.036 109.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 27 28 29 27 28 29 -0.3604 179.7697 179.3181 -0.5519 0.7345 -178.9558 0.481 -179.0788 -179.88 0.5602 -0.1422 178.3051 179.6984 -1.8543 -179.8905 0.2066 0.2852 -179.6177 -0.8411 -179.7121 0.6137 179.5038 -178.1078 0.7823 -178.5464 1.0189 -0.2815 179.2838 178.3225 0.6705 -0.4204 -178.0724 -0.5284 -179.9835 179.9075 0.4524 -0.4101 179.4395 177.1865 -2.964 171.9031 -50.8024 -5.5399 131.7547 0.9057 -178.9456 -179.632 0.5167 179.9586 0.125 0.0561 -179.7776 -0.1757 179.7111 179.9901 -0.1232 -0.1124 179.4394 -179.9999 -0.4481 59.4118 -59.0031 -179.9971 -120.0905 121.4946 0.5006 69.5562 -170.6667 -52.4274 -69.5031 50.274 168.5133 167.9222 -72.5012 49.2795 -53.0289 66.5477 -171.6716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00450 0.00623 0.00961 0.01103 0.01284 0.01453 0.01466 0.01686 0.01702 0.01801 0.01879 0.01991 0.02067 0.02259 0.02303 0.02492 0.02560 0.02759 0.02964 0.03012 0.03184 0.03572 0.04750 0.05081 0.06151 0.06241 0.06264 0.06281 0.10435 0.10808 0.11015 0.11531 0.11889 0.11977 0.12466 0.12505 0.12779 0.13335 0.13639 0.15626 0.16022 0.16554 0.17139 0.17265 0.18064 0.18217 0.18618 0.19044 0.19125 0.19230 0.19730 0.19811 0.20063 0.20810 0.21558 0.22836 0.23298 0.25709 0.26009 0.27730 0.30135 0.30860 0.31251 0.33844 0.33938 0.34294 0.34316 0.35198 0.35457 0.35530 0.35770 0.35865 0.36101 0.36534 0.36759 0.37498 0.38366 0.38697 0.39006 0.41218 0.42445 0.44319 0.45306 0.46759 0.47671 0.49076 0.50874 0.52812 0.55345 Angle between quadratic step and forces= 62.58 degrees. 1 2 0.00022902 0.00000002 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 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 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 2.63994 2.61006 2.63672 2.73972 2.63973 2.56501 2.63834 2.63979 2.65467 2.61384 2.04838 2.64502 2.64803 2.64944 2.05016 2.04525 2.05028 2.61928 2.05243 2.65533 2.64724 2.05405 3.05969 2.33217 2.32853 2.32881 2.73325 2.75780 2.08615 2.06339 2.06358 2.06401 2.08270 2.05473 1.92472 2.20603 2.15242 1.85088 2.08185 2.35045 1.86545 1.83439 2.35006 2.09845 1.94923 2.17949 2.15430 2.05250 2.11305 2.11762 2.00504 2.12042 2.15695 2.12190 2.09253 2.06871 2.13405 2.08531 2.06382 2.11686 2.04387 2.12245 2.08665 2.11600 2.08052 2.16619 2.06482 2.05218 1.95240 2.15225 2.17851 1.91310 1.91908 1.91762 1.88260 1.91425 1.91687 2.03801 2.03843 1.96343 1.97534 1.89382 1.92821 1.88387 1.89489 1.88523 1.89853 1.94661 1.93454 1.89289 1.88558 1.90422 -0.00629 3.13757 3.12969 -0.00963 0.01282 -3.12337 0.00839 -3.12551 -3.13950 0.00978 -0.00248 3.11201 3.13633 -0.03236 -3.13968 0.00361 0.00498 -3.13492 -0.01468 -3.13657 0.01071 3.13293 -3.10857 0.01365 -3.11622 0.01778 -0.00491 3.12909 3.11231 0.01170 -0.00734 -3.10795 -0.00922 -3.14130 3.13998 0.00790 -0.00716 3.13181 3.09249 -0.05173 3.00027 -0.88667 -0.09669 2.29955 0.01581 -3.12319 -3.13517 0.00902 3.14087 0.00218 0.00098 -3.13771 -0.00307 3.13655 3.14142 -0.00215 -0.00196 3.13181 -3.14159 -0.00782 1.03693 -1.02980 -3.14154 -2.09597 2.12048 0.00874 1.21398 -2.97870 -0.91503 -1.21306 0.87745 2.94111 2.93079 -1.26539 0.86009 -0.92553 1.16148 -2.99623 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00007 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00005 0.00006 0.00003 0.00001 -0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00010 0.00005 0.00002 -0.00002 0.00000 0.00014 0.00016 0.00009 0.00011 -0.00014 -0.00009 -0.00008 -0.00006 -0.00014 -0.00011 -0.00008 -0.00019 -0.00011 -0.00021 0.00000 -0.00003 0.00003 -0.00000 0.00008 0.00008 -0.00000 0.00000 0.00009 0.00009 0.00007 0.00006 -0.00005 -0.00006 -0.00008 -0.00016 -0.00008 -0.00016 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00005 0.00012 0.00004 0.00013 -0.00001 0.00004 -0.00010 -0.00001 0.00008 0.00003 0.00012 0.00002 -0.00006 -0.00001 -0.00009 0.00008 0.00002 0.00000 -0.00006 -0.00001 -0.00004 0.00005 0.00002 -0.00027 -0.00019 -0.00023 -0.00024 -0.00016 -0.00020 -0.00000 -0.00001 -0.00000 0.00014 0.00013 0.00014 0.00012 0.00012 0.00008 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00007 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00005 0.00006 0.00003 0.00001 -0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00010 0.00005 0.00002 -0.00002 0.00000 0.00014 0.00016 0.00009 0.00011 -0.00014 -0.00009 -0.00008 -0.00006 -0.00014 -0.00011 -0.00008 -0.00019 -0.00011 -0.00021 0.00000 -0.00003 0.00003 -0.00000 0.00008 0.00008 -0.00000 0.00000 0.00009 0.00009 0.00007 0.00006 -0.00005 -0.00006 -0.00008 -0.00016 -0.00008 -0.00016 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00005 0.00012 0.00004 0.00013 -0.00001 0.00004 -0.00010 -0.00001 0.00008 0.00003 0.00012 0.00002 -0.00006 -0.00001 -0.00009 0.00008 0.00002 0.00000 -0.00006 -0.00001 -0.00004 0.00005 0.00002 -0.00027 -0.00019 -0.00023 -0.00024 -0.00016 -0.00020 -0.00000 -0.00001 -0.00000 0.00014 0.00013 0.00014 0.00012 0.00012 0.00008 0.00001 0.00001 -0.00002 2.63993 2.61007 2.63675 2.73973 2.63973 2.56500 2.63832 2.63979 2.65467 2.61385 2.04838 2.64501 2.64810 2.64944 2.05015 2.04525 2.05028 2.61927 2.05243 2.65533 2.64723 2.05405 3.05971 2.33218 2.32860 2.32882 2.73325 2.75782 2.08613 2.06340 2.06358 2.06402 2.08269 2.05474 1.92470 2.20604 2.15244 1.85089 2.08185 2.35045 1.86547 1.83439 2.35007 2.09843 1.94922 2.17947 2.15432 2.05250 2.11304 2.11762 2.00503 2.12043 2.15694 2.12190 2.09254 2.06870 2.13405 2.08532 2.06381 2.11687 2.04387 2.12244 2.08665 2.11600 2.08053 2.16620 2.06483 2.05215 1.95238 2.15224 2.17854 1.91305 1.91910 1.91761 1.88255 1.91432 1.91689 2.03803 2.03837 1.96338 1.97536 1.89381 1.92821 1.88386 1.89488 1.88524 1.89859 1.94651 1.93458 1.89291 1.88556 1.90422 -0.00615 3.13773 3.12978 -0.00952 0.01268 -3.12346 0.00831 -3.12557 -3.13963 0.00967 -0.00256 3.11182 3.13622 -0.03258 -3.13968 0.00357 0.00501 -3.13492 -0.01460 -3.13649 0.01071 3.13294 -3.10848 0.01374 -3.11616 0.01784 -0.00497 3.12903 3.11224 0.01154 -0.00742 -3.10811 -0.00921 -3.14133 3.14000 0.00788 -0.00712 3.13176 3.09261 -0.05170 3.00040 -0.88668 -0.09665 2.29946 0.01580 -3.12311 -3.13514 0.00914 3.14089 0.00212 0.00097 -3.13780 -0.00298 3.13657 3.14142 -0.00221 -0.00198 3.13177 -3.14154 -0.00780 1.03667 -1.02999 3.14142 -2.09621 2.12032 0.00854 1.21398 -2.97871 -0.91503 -1.21292 0.87758 2.94125 2.93091 -1.26527 0.86017 -0.92552 1.16149 -2.99626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001124 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.203171e-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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 32 22 26 23 24 25 27 28 29 1.397 1.3812 1.3953 1.4498 1.3969 1.3573 1.3961 1.3969 1.4048 1.3832 1.084 1.3997 1.4013 1.402 1.0849 1.0823 1.085 1.3861 1.0861 1.4051 1.4009 1.087 1.6191 1.2341 1.2322 1.2324 1.4464 1.4594 1.1039 1.0919 1.092 1.0922 1.1021 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 32 31 32 32 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 110.2784 126.3962 123.3246 106.0478 119.281 134.6711 106.8822 105.1028 134.6483 120.2322 111.6824 124.8754 123.432 117.5993 121.0687 121.3305 114.8803 121.491 123.584 121.5762 119.8934 118.5283 122.2723 119.4795 118.2481 121.2874 117.1051 121.6074 119.5564 121.2381 119.2052 124.1133 118.3053 117.5812 111.8642 123.315 124.8192 109.6126 109.955 109.8718 107.8653 109.6785 109.8283 116.7696 116.7933 112.4963 113.1789 108.5077 110.4782 107.9378 108.569 108.0156 108.7779 111.5323 110.8409 108.4547 108.036 109.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 26 26 26 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 32 30 31 32 23 24 25 23 24 25 27 28 29 27 28 -0.3604 179.7697 179.3181 -0.5519 0.7345 -178.9558 0.481 -179.0788 -179.88 0.5602 -0.1422 178.3051 179.6984 -1.8543 -179.8905 0.2066 0.2852 -179.6177 -0.8411 -179.7121 0.6137 179.5038 -178.1078 0.7823 -178.5464 1.0189 -0.2815 179.2838 178.3225 0.6705 -0.4204 -178.0724 -0.5284 -179.9835 179.9075 0.4524 -0.4101 179.4395 177.1865 -2.964 171.9031 -50.8024 -5.5399 131.7547 0.9057 -178.9456 -179.632 0.5167 179.9586 0.125 0.0561 -179.7776 -0.1757 179.7111 179.9901 -0.1232 -0.1124 179.4394 -179.9999 -0.4481 59.4118 -59.0031 180.0029 -120.0905 121.4946 0.5006 69.5562 -170.6667 -52.4274 -69.5031 50.274 168.5133 167.9222 -72.5012 49.2795 -53.0289 66.5477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.396994 0.000000 1.381187 2.279635 0.000000 2.274486 1.449799 2.278580 0.000000 2.199760 2.259631 1.357347 1.396149 0.000000 3.660152 2.626746 3.585482 1.396917 2.421690 0.000000 3.561415 3.620365 2.448754 2.466537 1.404789 2.873722 0.000000 4.567808 3.799597 4.088618 2.378004 2.740772 1.383187 2.453650 0.000000 4.239494 2.976992 4.443619 2.165452 3.410077 1.083956 3.957665 2.155778 0.000000 4.527885 4.176852 3.653881 2.764868 2.363694 2.431008 1.399683 1.402025 3.418100 0.000000 5.609357 4.736749 5.173375 3.369905 3.825245 2.141490 3.417715 1.084896 2.487569 2.143726 0.000000 5.551880 5.257864 4.573013 3.846415 3.358615 3.392069 2.149758 2.138550 4.287344 1.082299 2.432420 0.000000 2.410757 1.396884 3.587206 2.626934 3.646547 3.413698 4.979493 4.753318 3.317254 5.384226 5.538955 6.462520 0.000000 3.404785 2.168546 4.448074 2.981413 4.234541 3.321642 5.445859 4.704525 2.883348 5.585706 5.314381 6.630339 1.084963 0.000000 2.711716 2.374192 4.082409 3.797084 4.544004 4.753561 5.941435 6.057373 4.703158 6.548377 6.891475 7.630158 1.386063 2.162085 0.000000 3.797282 3.366469 5.168426 4.735184 5.587790 5.540311 6.975082 6.891678 5.314176 7.500004 7.646147 8.581449 2.141485 2.490527 1.086101 0.000000 2.316261 2.751539 3.630808 4.161126 4.483970 5.372005 5.868395 6.536331 5.574282 6.740975 7.488173 7.795895 2.432206 3.423162 1.405138 2.154841 0.000000 1.395293 2.492314 2.443771 3.636814 3.540575 4.998299 4.841556 5.959591 5.466250 5.895429 6.993548 6.897772 2.909702 3.994661 2.478849 3.441716 1.400857 0.000000 3.312811 3.837990 4.547934 5.246289 5.508120 6.455846 6.872679 7.622427 6.626235 7.798230 8.574661 8.844094 3.399226 4.299867 2.145767 2.450510 1.086958 2.133985 0.000000 2.655189 3.978905 3.049902 4.888698 4.383985 6.285276 5.449679 7.051118 6.893656 6.702981 8.125518 7.596473 4.528546 5.613484 3.988246 4.833284 2.678457 1.619120 2.852193 0.000000 4.256927 4.686252 2.914055 3.743380 2.448175 4.274221 1.401277 3.752164 5.358051 2.468311 4.609934 2.717315 6.081606 6.674675 6.869752 7.941574 6.543595 5.328246 7.452303 5.529700 0.000000 5.673782 5.988614 4.347861 4.886156 3.732341 5.104469 2.425143 4.230649 6.160013 2.832239 4.832618 2.491777 7.368784 7.863988 8.240702 9.300746 7.971108 6.766339 8.888530 6.922637 1.446376 0.000000 6.208184 6.407965 4.926843 5.220098 4.184498 5.268264 2.831692 4.262507 6.283771 2.913169 4.722330 2.340293 7.761155 8.181012 8.700739 9.743051 8.509692 7.348177 9.451103 7.572180 2.137202 1.103941 0.000000 6.235018 6.736200 4.863937 5.759298 4.502558 6.109760 3.327198 5.300326 7.177281 3.905443 5.917297 3.567908 8.129996 8.709971 8.888670 9.965600 8.470767 7.185038 9.316244 7.101623 2.070480 1.091899 1.775785 0.000000 5.984048 6.147524 4.738087 4.963361 3.973210 4.995446 2.664644 4.014361 5.996411 2.717220 4.486966 2.233546 7.483617 7.890057 8.433322 9.465943 8.272271 7.139716 9.221973 7.420415 2.095138 1.091998 1.782953 1.766984 0.000000 4.269133 4.986610 2.944234 4.337638 2.993321 5.110024 2.436588 4.795336 6.166631 3.620459 5.702286 3.915798 6.348210 7.071977 6.931745 8.008788 6.394642 5.091818 7.193327 4.989978 1.459364 2.415993 2.799940 2.575746 3.356283 0.000000 5.052674 5.902967 3.726930 5.320903 3.939995 6.110716 3.336161 5.738135 7.178419 4.483281 6.611869 4.630398 7.258130 8.031357 7.745930 8.826108 7.078512 5.714866 7.793566 5.335818 2.085401 2.604453 3.094206 2.283601 3.558980 1.092228 0.000000 4.803873 5.381898 3.591517 4.661997 3.466574 5.288427 2.841146 4.893484 6.307608 3.764924 5.711920 3.953101 6.698269 7.350170 7.335776 8.384799 6.881773 5.654566 7.689991 5.631767 2.127216 2.754918 2.689702 3.004946 3.780601 1.102117 1.780376 0.000000 3.410068 4.315208 2.179327 3.959796 2.661542 4.973054 2.660559 4.959352 5.974965 3.992903 5.962738 4.529423 5.620933 6.441967 6.054572 7.125974 5.410400 4.085992 6.161665 3.930562 2.107384 3.356147 3.808085 3.550977 4.171269 1.087314 1.763691 1.783622 0.000000 3.028187 4.356842 3.080671 5.062666 4.378766 6.432433 5.282294 7.064557 7.126493 6.581057 8.140036 7.401767 5.065185 6.124504 4.679198 5.558572 3.470150 2.342233 3.704545 1.234130 5.206828 6.566195 7.100810 6.691273 7.222001 4.381554 4.697159 4.874167 3.309649 0.000000 3.030462 4.368607 3.072459 5.075161 4.385979 6.439174 5.284382 7.065095 7.132721 6.581988 8.138536 7.402977 5.080801 6.142499 4.694030 5.575045 3.481193 2.345559 3.715759 1.232204 5.187437 6.493529 7.278571 6.562393 6.910491 4.781296 4.956688 5.609663 3.830024 1.993601 0.000000 3.642798 4.836784 4.242886 5.916880 5.551566 7.301487 6.665692 8.163344 7.809420 7.893643 9.225255 8.808089 5.095299 6.158053 4.243012 4.871273 2.837923 2.344511 2.521897 1.232354 6.759198 8.145241 8.795271 8.289953 8.639318 6.175561 6.466114 6.780876 5.110277 2.016449 2.016728 0.000000 0.8665053 0.3605136 0.2592806 1 -697.372540016 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.51D-14 1.01D-09 XBig12= 1.38D+02 3.98D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.51D-14 1.01D-09 XBig12= 1.86D+01 4.94D-01. 96 vectors produced by pass 2 Test12= 2.51D-14 1.01D-09 XBig12= 5.47D-01 9.23D-02. 96 vectors produced by pass 3 Test12= 2.51D-14 1.01D-09 XBig12= 6.14D-03 6.42D-03. 96 vectors produced by pass 4 Test12= 2.51D-14 1.01D-09 XBig12= 6.44D-05 6.26D-04. 96 vectors produced by pass 5 Test12= 2.51D-14 1.01D-09 XBig12= 4.71D-07 5.08D-05. 96 vectors produced by pass 6 Test12= 2.51D-14 1.01D-09 XBig12= 3.36D-09 4.44D-06. 49 vectors produced by pass 7 Test12= 2.51D-14 1.01D-09 XBig12= 2.22D-11 2.73D-07. 4 vectors produced by pass 8 Test12= 2.51D-14 1.01D-09 XBig12= 1.45D-13 2.33D-08. 3 vectors produced by pass 9 Test12= 2.51D-14 1.01D-09 XBig12= 9.44D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 728 with 99 vectors. Isotropic polarizability for W= 0.000000 243.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.282683 -0.273917 -0.249529 -0.235589 -0.224733 0.067363 0.075955 0.078245 0.083204 0.091915 1.151218 0.737416 1.286760 1.265669 1.344326 0.144281 0.372028 0.953877 0.150322 0.142806 6.944027175542D+02 PT42153.600S 2024-02-12T20:32:26.000 -10.27419 -10.26077 -10.25031 -10.24799 -10.24604 -10.24524 -10.23742 -10.23292 -10.22751 -10.21704 -10.20151 -6.67706 -1.15855 -1.01160 -0.91665 -0.89714 -0.83192 -0.81422 -0.78565 -0.77713 -0.76395 -0.71904 -0.67488 -0.66371 -0.63562 -0.60842 -0.56818 -0.56240 -0.54569 -0.52636 -0.52073 -0.50256 -0.49919 -0.49666 -0.48270 -0.46798 -0.46034 -0.44450 -0.44389 -0.43290 -0.42144 -0.40875 -0.40383 -0.40102 -0.38916 -0.38464 -0.37285 -0.33519 -0.31271 -0.29379 -0.28268 -0.27392 -0.24953 -0.23559 -0.22473 0.06736 0.07595 0.07824 0.08320 0.09191 0.09444 0.10036 0.10908 0.10991 0.11150 0.11869 0.12678 0.12795 0.13061 0.13299 0.13822 0.14458 0.14827 0.15306 0.15845 0.16405 0.16706 0.17428 0.17775 0.18317 0.18473 0.18750 0.19044 0.19377 0.19875 0.20302 0.20563 0.21018 0.21346 0.21597 0.21692 0.22434 0.22580 0.23206 0.23358 0.23540 0.24240 0.24419 0.24961 0.25072 0.25441 0.25849 0.26174 0.26511 0.26611 0.26778 0.27125 0.27635 0.28325 0.28779 0.28854 0.29420 0.30078 0.30402 0.30560 0.30746 0.31120 0.31332 0.31699 0.32071 0.32668 0.33122 0.33353 0.34103 0.34213 0.34386 0.34912 0.35159 0.35621 0.35650 0.36685 0.36833 0.37537 0.37893 0.38341 0.38600 0.38883 0.39738 0.39932 0.40311 0.40704 0.41321 0.41627 0.41839 0.42174 0.42421 0.42824 0.43047 0.43855 0.44581 0.45039 0.45325 0.45570 0.46549 0.46994 0.47710 0.48013 0.48787 0.49367 0.50317 0.50705 0.51996 0.53157 0.53516 0.54639 0.55248 0.55404 0.56071 0.57979 0.59358 0.61245 0.63161 0.64083 0.65468 0.66016 0.66420 0.67940 0.68040 0.68519 0.69285 0.69840 0.70130 0.70953 0.71342 0.72227 0.72655 0.73773 0.74135 0.74583 0.74845 0.75448 0.75884 0.76308 0.76744 0.77532 0.78186 0.78568 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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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H H H H -1.319084 1.214147 0.022965 1.349906 -1.352498 -0.400343 -0.420972 -0.379890 0.157328 0.446170 0.213418 0.176628 -0.341735 0.148036 -0.360964 0.192374 -0.282964 0.338275 0.201143 -0.359114 0.082488 -0.376662 0.150527 0.176675 0.155133 -0.456821 0.151934 0.154539 0.170399 -0.160992 -0.161604 -0.128444 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 C C O C C C C C C C C C C B N C C -1.319084 1.214147 0.022965 1.349906 -1.352498 -0.243015 -0.420972 -0.166472 0.622798 -0.193699 -0.168590 -0.081822 0.338275 -0.810153 0.082488 0.105673 0.020051 -1.00000 312.560 7.422 270.789 -23.975 -19.681 147.077 264.440 0.115 252.085 -17.525 -12.537 151.428 -33.0518 -17.0357 -0.0004 0.0004 0.0004 18.0772 68.8633 75.3672 112.1384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9562 74.0292 111.5403 141.1246 158.4569 183.3504 213.4597 248.2489 270.6328 284.3557 304.0428 313.6064 321.9940 345.9301 372.3585 395.9580 485.2409 497.8963 507.6069 561.5596 574.1588 588.0740 595.7270 619.7163 631.1105 705.0010 751.4971 753.9298 767.2509 778.4952 804.6621 846.3250 872.5473 884.6198 887.7197 902.1601 934.8795 943.6792 975.6373 986.0296 1020.9745 1081.1340 1086.2231 1104.3159 1128.1512 1137.2751 1165.0361 1174.7312 1177.7236 1189.1833 1192.4450 1207.5202 1226.1751 1235.6767 1260.8239 1277.3159 1306.6155 1338.2589 1348.3446 1388.2025 1394.1924 1435.2688 1449.7741 1467.2187 1481.0942 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0.5209 0.5150 0.7122 0.7822 0.8681 1.4023 1.1668 1.0364 2.0277 0.6607 1.0270 1.7263 0.4551 1.1779 1.0527 1.9075 0.6987 0.7932 1.2615 1.2285 0.8967 0.7164 0.7425 1.9204 1.4503 1.0014 1.3853 0.9457 1.7534 1.0678 1.1558 1.1566 1.1174 0.8851 1.3034 1.8580 2.1186 2.9377 1.6827 3.0062 2.2414 7.0384 3.9952 4.9545 3.4744 1.4698 2.4228 1.8325 1.3746 1.4675 1.4424 2.1544 2.4361 4.0501 10.8292 12.0522 11.1373 14.2621 3.3691 3.5251 3.4404 5.4287 5.4950 6.0194 6.1165 6.3755 6.3733 6.4712 6.5470 6.4874 6.5870 6.6249 6.6909 12.4777 2.4969 1.2520 12.5074 1.2836 1.8606 5.9476 4.6561 5.8411 0.7138 0.3575 9.6128 2.6085 3.1079 2.1249 1.0939 1.4706 3.2494 1.1439 0.3534 8.4553 0.5340 8.8776 3.2841 5.5335 4.1296 20.1000 12.1510 3.0988 132.3413 7.6394 35.4466 17.3305 6.5917 6.5964 5.8746 3.6484 5.6726 0.6276 0.7387 111.1480 16.3197 15.3863 17.3585 1.9222 64.2525 47.6088 21.5728 56.5590 21.3734 4.2462 103.7577 88.6782 63.0718 11.4909 1.1919 109.9994 4.3313 2.9759 90.9010 52.8525 48.2794 0.6708 34.4658 18.5439 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