Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 184.94879999999995 0 1 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5204,.1933,-.1066;-.2475,-1.3648,.8008;.4205,-1.8574,1.4855;-1.596,-1.5523,.5499;.1774,-.3622,-.0069;-.7779,.1096,-.7589;-1.8164,-.615,-.4066;-2.7894,-2.5012,1.1136;-2.7092,-.4414,-.8489;2.2052,-.5814,-.4484;1.4912,1.0102,-.8231;1.8268,.5625,.8709;-3.7806,-2.1223,.4743;-3.0831,-2.1,2.7048;-2.0689,-2.6801,3.7014;-3.0627,-.5669,2.8583;-4.4892,-2.551,3.1357;-2.1252,-3.7716,3.7429;-1.0378,-2.412,3.4404;-2.2532,-2.3047,4.7182;-3.736,-.0896,2.1362;-3.389,-.2661,3.8634;-2.0614,-.1477,2.7071;-4.7173,-2.198,4.1519;-5.2504,-2.1443,2.4619;-4.5978,-3.6366,3.1371;-2.4709,-4.0684,.6468;-2.5526,-4.1393,-.8892;-1.0786,-4.5915,1.0444;-3.5113,-5.0517,1.2012;-3.5481,-3.8529,-1.2433;-1.8259,-3.4698,-1.3661;-2.3444,-5.1552,-1.254;-.9088,-4.5474,2.1231;-.9554,-5.6392,.7362;-.2778,-4.0262,.5547;-3.3898,-6.0457,.7471;-3.4122,-5.177,2.2834;-4.5316,-4.7122,.9955; g09 Output=MeQHBtBu-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBtBu-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQHBtBu-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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0.33123 0.14005 -0.01408 -0.01130 0.01877 0.01129 0.01220 0.00411 0.01285 0.00708 0.27365 0.47701 0.07821 -0.01219 0.00481 0.01281 0.00483 0.27393 0.48514 0.10139 0.00145 0.01128 0.00531 0.00534 0.27218 0.48069 0.08020 -0.00566 0.00489 0.00568 0.01107 0.27260 0.47930 0.06779 -0.00295 0.00771 0.00577 0.00828 0.27231 0.47983 0.07569 -0.00424 0.00557 0.00488 0.01121 0.27371 0.48637 0.07543 -0.00497 0.01137 0.00569 0.00522 0.27249 0.48383 0.08844 0.00112 0.00479 0.00570 0.01120 0.27269 0.47997 0.06533 -0.01709 0.00797 0.00591 0.00806 0.27421 0.47822 0.08476 0.02494 0.00476 0.01323 0.00516 1.10447 0.88516 0.19562 0.22261 0.19801 0.72271 0.48220 0.53177 0.48550 0.53500 0.25476 0.35608 0.27034 -0.42224 -0.13629 0.05920 -0.07996 0.01916 0.01170 0.01010 0.01233 0.01560 1.10434 0.88487 0.21476 0.21266 0.21164 0.73828 0.50613 0.50111 0.50423 0.48360 0.34947 0.34621 0.25663 0.25742 0.04047 0.01893 -0.00126 0.00947 0.01047 0.01207 0.00902 0.00700 1.10432 0.88487 0.21254 0.21210 0.21602 0.73571 0.50521 0.50149 0.50782 0.48555 0.27511 0.34576 0.33979 0.16453 0.02176 0.02739 0.00851 0.01331 0.00846 0.00387 0.01177 0.01026 1.10432 0.88491 0.21495 0.21044 0.21510 0.73675 0.50870 0.50122 0.50627 0.47975 0.30610 0.30853 0.32537 0.13456 -0.01159 0.01967 -0.01116 0.01464 0.00372 0.00700 0.01558 0.00697 0.27269 0.47862 0.06185 -0.00993 0.01127 0.00550 0.00511 0.27334 0.48659 0.07564 -0.02052 0.00830 0.00788 0.00600 0.27229 0.48146 0.08094 0.00692 0.00513 0.01133 0.00516 0.27382 0.47520 0.07948 0.01689 0.00481 0.00498 0.01293 0.27213 0.47932 0.07812 -0.00988 0.00456 0.01163 0.00547 0.27409 0.48397 0.09415 -0.00571 0.00855 0.00723 0.00662 0.27251 0.48260 0.08466 -0.00105 0.00474 0.01080 0.00615 0.27384 0.48124 0.08226 -0.00031 0.00486 0.00500 0.01273 0.27289 0.47740 0.06503 -0.00935 0.01127 0.00562 0.00496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.356318 -0.195169 0.311327 -1.054980 0.315857 -0.019091 0.042173 0.229264 0.436122 0.215234 0.222309 0.217528 -0.086115 0.216609 -0.542450 -0.648831 -0.478138 0.160856 0.116152 0.150945 0.161512 0.154749 0.147183 0.132418 0.177169 0.114716 0.266194 -0.677517 -0.596137 -0.481793 0.174896 0.162776 0.136765 0.131895 0.158647 0.131103 0.139586 0.140377 0.172179 0.00000 alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.371203 -0.368887 -0.353062 -0.315272 -0.300039 0.010588 0.031742 0.047903 0.050932 0.052323 1.293360 1.370552 1.327752 1.144475 1.333859 1.965875 0.158635 0.164878 0.265052 0.143568 6.197593580667D+02 7.4330 5.4415 -2.8970 9.6567 -112.1157 -121.9229 -107.9995 -18.0770 13.0798 6.0514 1.8970 -7.9102 6.0132 -18.0770 13.0798 6.0514 659.3026 764.2343 -364.1911 260.2700 287.2220 -160.1346 223.7992 243.2847 -129.9687 -22.2407 -4232.2113 -5391.6686 -2343.5494 -1948.2404 1198.6707 -1948.0281 915.5109 1094.6367 906.7076 -1704.1785 -1128.6674 -1266.0523 368.8725 393.9404 -632.6342 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBtBu-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-622.6698309 RMSD=4.187e-09 Dipole=2.9243561,2.140851,-1.1397539 Quadrupole=1.410361,-5.8810335,4.4706724,-13.439832,9.7244831,4.4990764 PG=C01 [X(C11H24B1N3)] 0 1.520389 0.19335 -0.106622 0 -0.247501 -1.364832 0.800824 0 0.420534 -1.857357 1.485533 0 -1.595962 -1.552326 0.549901 0 0.177424 -0.362208 -0.006939 0 -0.777845 0.10962 -0.758904 0 -1.816424 -0.615023 -0.406608 0 -2.789357 -2.501209 1.113559 0 -2.709151 -0.441433 -0.848872 0 2.20523 -0.581407 -0.448385 0 1.491211 1.010212 -0.82309 0 1.826841 0.562547 0.870944 0 -3.780608 -2.122301 0.474351 0 -3.083097 -2.099953 2.704803 0 -2.068878 -2.680059 3.701377 0 -3.062704 -0.566878 2.858298 0 -4.48919 -2.550993 3.135725 0 -2.125156 -3.771632 3.742882 0 -1.037779 -2.411948 3.440442 0 -2.253163 -2.304691 4.71817 0 -3.735977 -0.089599 2.136252 0 -3.389018 -0.26615 3.863371 0 -2.061416 -0.147659 2.70714 0 -4.717314 -2.198035 4.15191 0 -5.250365 -2.144313 2.461933 0 -4.597828 -3.636615 3.137133 0 -2.47094 -4.068378 0.646767 0 -2.552606 -4.139298 -0.88917 0 -1.078583 -4.591511 1.044375 0 -3.511271 -5.051701 1.201189 0 -3.548143 -3.852883 -1.243306 0 -1.825903 -3.469762 -1.366097 0 -2.344368 -5.15519 -1.25398 0 -0.908782 -4.547429 2.123087 0 -0.955429 -5.639227 0.736183 0 -0.277807 -4.026211 0.554739 0 -3.389776 -6.045653 0.747139 0 -3.412165 -5.176992 2.283407 0 -4.531602 -4.712171 0.995504 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBtBu-H2 NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 184.94879999999995 0 1 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5204,.1933,-.1066;-.2475,-1.3648,.8008;.4205,-1.8574,1.4855;-1.596,-1.5523,.5499;.1774,-.3622,-.0069;-.7779,.1096,-.7589;-1.8164,-.615,-.4066;-2.7894,-2.5012,1.1136;-2.7092,-.4414,-.8489;2.2052,-.5814,-.4484;1.4912,1.0102,-.8231;1.8268,.5625,.8709;-3.7806,-2.1223,.4743;-3.0831,-2.1,2.7048;-2.0689,-2.6801,3.7014;-3.0627,-.5669,2.8583;-4.4892,-2.551,3.1357;-2.1252,-3.7716,3.7429;-1.0378,-2.412,3.4404;-2.2532,-2.3047,4.7182;-3.736,-.0896,2.1362;-3.389,-.2661,3.8634;-2.0614,-.1477,2.7071;-4.7173,-2.198,4.1519;-5.2504,-2.1443,2.4619;-4.5978,-3.6366,3.1371;-2.4709,-4.0684,.6468;-2.5526,-4.1393,-.8892;-1.0786,-4.5915,1.0444;-3.5113,-5.0517,1.2012;-3.5481,-3.8529,-1.2433;-1.8259,-3.4698,-1.3661;-2.3444,-5.1552,-1.254;-.9088,-4.5474,2.1231;-.9554,-5.6392,.7362;-.2778,-4.0262,.5547;-3.3898,-6.0457,.7471;-3.4122,-5.177,2.2834;-4.5316,-4.7122,.9955; NProcShared=4 Mem=14GB Chk=MeQHBtBu-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=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 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=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=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQHBtBu-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4568 1.0891 1.0869 1.089 1.076 1.3844 1.3558 1.3572 1.6255 1.3041 1.3145 1.0113 1.2388 1.6671 1.6659 1.5357 1.5409 1.5383 1.0938 1.0969 1.0994 1.0966 1.0987 1.096 1.0997 1.0949 1.091 1.5397 1.5396 1.5351 1.0948 1.0972 1.0993 1.0929 1.099 1.0957 1.0995 1.0939 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.2618 107.8764 109.105 110.161 110.2388 110.1506 131.1569 121.537 107.3041 101.0947 136.9985 121.888 127.713 119.859 112.4274 102.9895 116.1839 124.7606 119.0545 103.2958 108.6526 108.1589 106.1341 107.2226 121.8393 114.338 109.4033 110.9693 107.605 108.1277 106.017 111.5691 111.9699 111.1307 107.5372 107.2779 107.105 111.059 111.0714 112.2669 107.51 107.6762 107.0267 110.7557 110.7428 112.5281 107.7729 107.3091 107.5273 108.222 114.8429 111.8299 106.8537 107.1467 107.5748 111.0301 111.7384 111.3184 107.5798 107.8589 107.11 112.4394 110.661 111.7296 107.3272 107.8615 106.5368 110.7957 111.6697 111.412 107.157 107.8035 107.8065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 62.5874 -117.0905 -177.6553 2.6668 -57.9998 122.3222 179.6633 1.318 0.1742 -178.1711 0.5544 -179.7477 -179.8969 -0.199 -0.1109 -179.7347 178.56 -1.0637 177.9134 65.5091 -68.6525 -0.1742 -112.5785 113.26 179.8489 0.1245 -0.0026 179.6438 -78.5656 42.1821 158.8151 170.9269 -68.3254 48.3077 48.076 168.8237 -74.5432 -65.2731 53.9871 176.9368 45.5244 164.7846 -72.2657 167.8653 -72.8745 50.0751 -65.8686 54.7191 174.4504 172.3916 -67.0207 52.7105 58.282 178.8697 -61.3991 52.5748 172.1696 -68.0388 177.3369 -63.0683 56.7233 -67.1512 52.4437 172.2352 -174.4009 -54.8904 65.4894 59.4514 178.9619 -60.6584 -55.7047 63.8059 -175.8144 -60.1339 59.9758 179.6852 175.6792 -64.2111 55.4983 60.6143 -179.276 -59.5666 57.9428 177.9497 -63.5114 177.963 -62.0301 56.5087 -67.2601 52.7467 171.2856 170.2343 -70.396 50.2189 51.8023 171.1721 -68.2131 -62.7796 56.5902 177.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 234 234 Berny optimization. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00199 0.00243 0.00245 0.00252 0.00332 0.00374 0.00468 0.00643 0.00980 0.01176 0.01689 0.02195 0.02314 0.02986 0.03387 0.03835 0.04268 0.04749 0.04797 0.05087 0.05155 0.05229 0.05277 0.05302 0.05357 0.05358 0.05387 0.05436 0.05446 0.05463 0.05492 0.05556 0.05810 0.05861 0.06146 0.06774 0.07709 0.07866 0.13361 0.14021 0.15014 0.15523 0.15865 0.15905 0.15936 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16027 0.16045 0.16101 0.16126 0.16152 0.16357 0.16880 0.18005 0.18994 0.19859 0.22069 0.22158 0.23289 0.23485 0.24278 0.24899 0.25974 0.28058 0.28476 0.28606 0.28693 0.28988 0.29201 0.29870 0.33711 0.33739 0.33753 0.33783 0.33830 0.33901 0.34000 0.34067 0.34105 0.34186 0.34254 0.34269 0.34327 0.34398 0.34450 0.34532 0.34865 0.34932 0.34966 0.35218 0.35833 0.36550 0.37534 0.45514 0.45763 0.46944 0.52627 0.60476 0.63357 -1.54936622e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.75283 2.05763 2.05387 2.05825 2.03331 2.61603 2.56178 2.56485 3.07229 2.46449 2.48436 1.91105 2.34125 3.15024 3.14737 2.90212 2.91211 2.90735 2.06711 2.07288 2.07755 2.07215 2.07624 2.07109 2.07780 2.06900 2.06181 2.90971 2.90933 2.90110 2.06882 2.07351 2.07740 2.06546 2.07678 2.07063 2.07765 2.06716 2.06886 1.90603 1.88266 1.90574 1.92254 1.92403 1.92223 2.28877 2.12163 1.87277 1.76455 2.39005 2.12819 2.22932 2.09134 1.96250 1.79729 2.02767 2.17738 2.07813 1.80331 1.89564 1.88787 1.85262 1.87263 2.12541 1.99742 1.90878 1.93757 1.87775 1.88636 1.84927 1.94738 1.95610 1.93885 1.87707 1.87182 1.86831 1.93782 1.93829 1.96025 1.87652 1.87920 1.86792 1.93143 1.93297 1.96512 1.88187 1.87266 1.87642 1.88927 2.00217 1.95316 1.86565 1.86982 1.87758 1.93784 1.95070 1.94321 1.87758 1.88162 1.86944 1.96198 1.93274 1.94928 1.87318 1.88233 1.85958 1.93254 1.94893 1.94514 1.87026 1.88175 1.88201 1.00791 -2.14210 3.09728 -0.05273 -1.09707 2.03610 3.13648 0.02645 0.00282 -3.10721 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0.00010 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00058 0.00068 0.00055 0.00066 0.00056 0.00066 0.00002 0.00022 -0.00008 0.00011 0.00007 -0.00003 0.00016 0.00007 0.00008 0.00009 -0.00007 -0.00007 0.00005 0.00009 0.00011 0.00028 0.00032 0.00034 -0.00010 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00009 -0.00012 -0.00011 -0.00007 -0.00010 -0.00009 -0.00007 -0.00010 -0.00009 0.00004 0.00003 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 0.00006 0.00008 0.00007 0.00008 0.00009 0.00009 0.00006 0.00008 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 -0.00009 -0.00010 -0.00008 -0.00002 -0.00003 -0.00002 -0.00004 -0.00006 -0.00004 -0.00013 -0.00012 -0.00011 -0.00015 -0.00014 -0.00013 -0.00015 -0.00013 -0.00013 0.00011 0.00013 0.00011 0.00008 0.00010 0.00008 0.00007 0.00009 0.00007 2.75282 2.05763 2.05387 2.05824 2.03331 2.61602 2.56179 2.56485 3.07229 2.46449 2.48435 1.91105 2.34126 3.15024 3.14734 2.90211 2.91212 2.90736 2.06712 2.07288 2.07755 2.07215 2.07623 2.07109 2.07780 2.06899 2.06181 2.90970 2.90934 2.90109 2.06882 2.07350 2.07741 2.06546 2.07678 2.07063 2.07765 2.06716 2.06886 1.90603 1.88265 1.90574 1.92252 1.92405 1.92224 2.28877 2.12162 1.87277 1.76455 2.39010 2.12814 2.22933 2.09133 1.96250 1.79728 2.02767 2.17737 2.07813 1.80329 1.89562 1.88791 1.85260 1.87268 2.12539 1.99743 1.90878 1.93757 1.87776 1.88634 1.84928 1.94740 1.95607 1.93886 1.87707 1.87183 1.86832 1.93783 1.93831 1.96024 1.87652 1.87920 1.86792 1.93144 1.93298 1.96510 1.88188 1.87265 1.87644 1.88928 2.00211 1.95319 1.86565 1.86981 1.87760 1.93782 1.95070 1.94322 1.87758 1.88163 1.86945 1.96198 1.93276 1.94925 1.87318 1.88233 1.85959 1.93254 1.94895 1.94512 1.87027 1.88176 1.88200 1.00849 -2.14142 3.09784 -0.05207 -1.09651 2.03677 3.13650 0.02667 0.00273 -3.10710 -0.00364 -3.13743 3.13104 -0.00275 -0.00212 -3.13858 3.11392 -0.02254 3.10730 1.14532 -1.19436 0.00243 -1.95955 1.98396 -3.13310 0.00138 0.00056 3.13733 -1.36896 0.73885 2.77323 2.98522 -1.19015 0.84423 0.83989 2.94771 -1.30110 -1.14906 0.93219 3.07752 0.78592 2.86717 -1.27070 2.92183 -1.28011 0.86522 -1.15051 0.95578 3.04491 3.00778 -1.16912 0.92001 1.01801 3.12429 -1.06976 0.92043 3.00739 -1.18473 3.09960 -1.09662 0.99444 -1.16916 0.91780 3.00887 -3.03267 -0.94666 1.15490 1.04653 3.13254 -1.04909 -0.96204 1.12397 -3.05767 -1.05545 1.04113 3.13107 3.06232 -1.12428 0.96565 1.05377 -3.13284 -1.04290 0.99895 3.09405 -1.11965 3.09336 -1.09472 0.97476 -1.18651 0.90860 2.97808 2.96804 -1.23256 0.87349 0.89983 2.98242 -1.19471 -1.10072 0.98186 3.08792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001694 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.290331e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4567 1.0889 1.0869 1.0892 1.076 1.3843 1.3556 1.3573 1.6258 1.3042 1.3147 1.0113 1.2389 1.667 1.6655 1.5357 1.541 1.5385 1.0939 1.0969 1.0994 1.0965 1.0987 1.096 1.0995 1.0949 1.0911 1.5398 1.5395 1.5352 1.0948 1.0973 1.0993 1.093 1.099 1.0957 1.0994 1.0939 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.2074 107.8683 109.1908 110.1533 110.2389 110.1355 131.1366 121.5602 107.3017 101.1013 136.9399 121.9363 127.7304 119.8249 112.4432 102.9769 116.1767 124.7545 119.0682 103.3222 108.6123 108.1671 106.1474 107.2938 121.7772 114.4436 109.3653 111.0147 107.5869 108.0803 105.9554 111.5768 112.0764 111.0878 107.5484 107.2476 107.0464 111.0289 111.0559 112.314 107.5165 107.6704 107.0242 110.663 110.7512 112.5931 107.8234 107.2955 107.5112 108.2471 114.7161 111.9077 106.8939 107.1325 107.5772 111.0301 111.7671 111.3379 107.5773 107.8088 107.1112 112.4132 110.7379 111.6855 107.3251 107.8495 106.546 110.7263 111.6657 111.4481 107.1579 107.8165 107.8313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 57.749 -122.7334 177.4612 -3.0212 -62.8575 116.6602 179.7072 1.5158 0.1614 -178.0301 -0.2126 -179.7598 179.386 -0.1612 -0.1264 -179.8325 178.4186 -1.2874 178.0322 65.6166 -68.4382 0.1235 -112.2921 113.6532 -179.5074 0.0798 0.0349 179.7586 -78.4352 42.3328 158.8942 171.0385 -68.1935 48.3679 48.1225 168.8905 -74.5481 -65.8311 53.4176 176.3349 45.0338 164.2824 -72.8002 167.4123 -73.3391 49.5783 -65.9217 54.7604 174.4595 172.3313 -66.9866 52.7125 58.3257 179.0078 -61.2931 52.7332 172.3062 -67.8842 177.5897 -62.8373 56.9723 -66.9914 52.5816 172.3912 -173.7618 -54.2427 66.1666 59.959 179.478 -60.1126 -55.1234 64.3957 -175.195 -60.4677 59.6583 179.4018 175.4593 -64.4147 55.3289 60.3791 -179.495 -59.7514 57.2431 177.283 -64.1446 177.2453 -62.7148 55.8576 -67.9734 52.0665 170.6389 170.0503 -70.6278 50.041 51.5524 170.8743 -68.4569 -63.0702 56.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5204,.1933,-.1066;-.2475,-1.3648,.8008;.4205,-1.8574,1.4855;-1.596,-1.5523,.5499;.1774,-.3622,-.0069;-.7778,.1096,-.7589;-1.8164,-.615,-.4066;-2.7894,-2.5012,1.1136;-2.7092,-.4414,-.8489;2.2052,-.5814,-.4484;1.4912,1.0102,-.8231;1.8268,.5625,.8709;-3.7806,-2.1223,.4744;-3.0831,-2.1,2.7048;-2.0689,-2.6801,3.7014;-3.0627,-.5669,2.8583;-4.4892,-2.551,3.1357;-2.1252,-3.7716,3.7429;-1.0378,-2.4119,3.4404;-2.2532,-2.3047,4.7182;-3.736,-.0896,2.1363;-3.389,-.2661,3.8634;-2.0614,-.1477,2.7071;-4.7173,-2.198,4.1519;-5.2504,-2.1443,2.4619;-4.5978,-3.6366,3.1371;-2.4709,-4.0684,.6468;-2.5526,-4.1393,-.8892;-1.0786,-4.5915,1.0444;-3.5113,-5.0517,1.2012;-3.5481,-3.8529,-1.2433;-1.8259,-3.4698,-1.3661;-2.3444,-5.1552,-1.254;-.9088,-4.5474,2.1231;-.9554,-5.6392,.7362;-.2778,-4.0262,.5547;-3.3898,-6.0457,.7471;-3.4122,-5.177,2.2834;-4.5316,-4.7122,.9955; 0.000000 2.525238 0.000000 2.819581 1.075954 0.000000 3.631811 1.384364 2.243815 0.000000 1.456755 1.355838 2.126510 2.207113 0.000000 2.390473 2.210888 3.215993 2.268116 1.304075 0.000000 3.446415 2.116985 3.182385 1.357221 2.049166 1.314483 0.000000 5.227179 2.801819 3.294892 1.625509 3.825262 3.790610 2.610595 0.000000 4.340840 3.103850 4.153218 2.104718 3.007897 2.010397 1.011283 2.846093 0.000000 1.089063 2.861847 2.924590 4.048249 2.086844 3.077771 4.022011 5.574155 4.932659 0.000000 1.086941 3.361703 3.833933 4.240559 2.067771 2.442089 3.708813 5.865488 4.444207 1.784230 0.000000 1.088969 2.832420 2.865546 4.036253 2.084809 3.105791 4.036359 5.545696 4.953884 1.786739 1.784041 0.000000 5.813806 3.628111 4.329235 2.259039 4.358392 3.939413 2.627926 1.238845 2.392542 6.249484 6.268019 6.229701 0.000000 5.861351 3.493729 3.717647 2.674896 4.583045 4.711015 3.672922 1.667137 3.939433 6.341528 6.560751 5.878727 2.337079 0.000000 5.969939 3.668848 3.432780 3.380419 4.916291 5.416935 4.604742 2.692189 5.111376 6.316080 6.838358 5.805383 3.695242 1.535683 0.000000 5.511210 3.577052 3.960147 2.907084 4.330116 4.331556 3.495017 2.619250 3.726103 6.219766 6.064485 5.397483 2.935631 1.540875 2.482742 0.000000 7.359298 4.985044 5.225864 4.006818 6.036920 6.001756 4.841465 2.642171 4.847246 7.844767 8.007471 7.397000 2.787253 1.538255 2.488881 2.459378 0.000000 6.620405 4.239573 3.903922 3.924346 5.566615 6.094706 5.222812 2.994742 5.702235 6.818834 7.536063 6.530805 4.017973 2.188554 1.093811 3.454263 2.728966 0.000000 5.090527 2.947639 2.501183 3.066879 4.190774 4.905138 4.316830 2.913825 5.007457 5.384326 6.023676 4.863742 4.050272 2.195867 1.096875 2.800624 3.467625 1.767088 0.000000 6.615022 4.500179 4.218851 4.286308 5.657530 6.164722 5.413785 3.649568 5.888261 7.038485 7.464213 6.298304 4.514018 2.187317 1.099423 2.671044 2.750384 1.766207 1.766706 0.000000 5.721881 3.947031 4.563440 3.039037 4.470156 4.143931 3.229070 2.785292 3.176338 6.497705 6.106618 5.742059 2.625983 2.188841 3.455332 1.096559 2.761293 4.328206 3.791370 3.711020 0.000000 6.330424 4.522767 4.764319 3.981003 5.263842 5.322110 4.563714 3.593960 4.764260 7.070095 6.885394 6.070135 3.883825 2.190594 2.756078 1.098676 2.638248 3.728306 3.211175 2.485256 1.770449 0.000000 4.567589 2.899282 3.251994 2.615993 3.524863 3.705025 3.158145 2.934041 3.626442 5.324448 5.140462 4.358274 3.440956 2.203472 2.720590 1.095979 3.442933 3.769616 2.590863 2.955300 1.770152 1.764494 0.000000 7.922295 5.648295 5.798544 4.809807 6.680176 6.705280 5.630380 3.611165 5.667997 8.467456 8.578418 7.823779 3.795734 2.185041 2.729385 2.659293 1.099660 3.059868 3.753788 2.530626 3.077564 2.362161 3.653108 0.000000 7.609550 5.328745 5.761493 4.166650 6.223514 5.954615 4.728552 2.828789 4.507660 8.154663 8.135801 7.742427 2.472075 2.181285 3.456169 2.726035 1.094884 3.749124 4.333012 3.754936 2.573186 2.992681 3.770431 1.772865 0.000000 7.913479 5.435502 5.574720 4.477637 6.588624 6.618584 5.424419 2.941864 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248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 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0.25443 0.35587 0.27054 -0.42087 -0.13532 0.05865 -0.08458 0.01913 0.01170 0.01015 0.01240 0.01551 1.10434 0.88487 0.21479 0.21261 0.21162 0.73834 0.50619 0.50104 0.50421 0.48341 0.34965 0.34593 0.25658 0.26018 0.04118 0.01828 -0.00150 0.00947 0.01039 0.01214 0.00913 0.00689 1.10432 0.88487 0.21258 0.21217 0.21592 0.73567 0.50533 0.50157 0.50765 0.48595 0.27507 0.34675 0.33976 0.16124 0.02243 0.02818 0.00850 0.01314 0.00874 0.00379 0.01187 0.01013 1.10432 0.88491 0.21497 0.21043 0.21510 0.73674 0.50871 0.50121 0.50631 0.47961 0.30660 0.30823 0.32496 0.13718 -0.01145 0.01973 -0.01132 0.01464 0.00367 0.00709 0.01560 0.00691 0.27269 0.47867 0.06179 -0.00978 0.01133 0.00547 0.00508 0.27331 0.48666 0.07588 -0.02079 0.00822 0.00791 0.00604 0.27230 0.48154 0.08097 0.00710 0.00513 0.01132 0.00517 0.27382 0.47505 0.07946 0.01656 0.00483 0.00499 0.01288 0.27214 0.47927 0.07783 -0.01056 0.00455 0.01169 0.00543 0.27409 0.48372 0.09421 -0.00660 0.00848 0.00719 0.00672 0.27252 0.48255 0.08462 -0.00110 0.00474 0.01079 0.00617 0.27386 0.48122 0.08213 -0.00005 0.00487 0.00500 0.01271 0.27291 0.47741 0.06518 -0.00813 0.01131 0.00561 0.00494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.355073 -0.198223 0.312380 -1.059573 0.317815 -0.018955 0.042405 0.236795 0.435586 0.212011 0.223081 0.219394 -0.089346 0.220758 -0.544541 -0.649963 -0.479114 0.160800 0.115697 0.150982 0.161484 0.154229 0.146949 0.132070 0.177717 0.115913 0.269256 -0.679757 -0.595636 -0.484133 0.174747 0.162771 0.136479 0.132403 0.159656 0.132200 0.139715 0.140260 0.170761 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.371273 -0.368928 -0.353045 -0.315361 -0.300031 0.010584 0.031757 0.047892 0.050946 0.052283 1.293177 1.370537 1.328111 1.144069 1.334384 1.966763 0.158798 0.165072 0.264051 0.143571 6.197592020714D+02 7.4377 5.4424 -2.8683 9.6523 -112.1116 -121.9142 -107.9770 -18.1217 13.0568 6.0063 1.8893 -7.9133 6.0240 -18.1217 13.0568 6.0063 659.2470 764.1154 -364.1770 260.3899 287.2713 -159.8487 223.6569 243.4466 -129.6308 -22.1815 -4232.2905 -5393.1702 -2339.2378 -1949.2609 1195.9021 -1949.7816 913.6304 1092.1408 905.0074 -1704.3000 -1128.5502 -1265.5489 367.6450 393.4048 -632.8917 0 -622.6698476 5.421E-9 4.239E-6 1.4046583,-5.8833299,4.4786716,-13.4730475,9.7074279,4.4655368 C01 [X(C11H24B1N3)] 2.9262185 2.141198 -1.1284875 0.000002952 0.000003567 0.000003736 -0.000003856 0.000008580 0.000003604 -0.000001440 0.000001471 0.000001326 0.000004719 -0.000009122 -0.000003407 0.000005239 -0.000003605 0.000001587 -0.000007409 -0.000001832 -0.000004060 0.000003842 -0.000000871 -0.000000771 0.000004625 -0.000002393 -0.000004618 0.000000406 -0.000003346 -0.000003670 -0.000001776 0.000001313 0.000001490 -0.000000613 0.000000904 -0.000001097 -0.000005719 0.000002987 -0.000001794 0.000000650 -0.000000622 -0.000001980 0.000006715 -0.000004142 -0.000002405 -0.000010921 0.000000648 0.000002384 -0.000007455 0.000007491 -0.000005762 -0.000006652 0.000000189 -0.000003770 -0.000000125 0.000002862 0.000001808 -0.000004238 0.000006316 -0.000001828 -0.000005101 0.000005783 0.000000201 -0.000004106 0.000000086 -0.000006616 -0.000005166 0.000003972 -0.000006011 -0.000004875 0.000000883 -0.000003408 -0.000005707 0.000001488 -0.000003769 -0.000000636 -0.000000633 -0.000003774 0.000001902 -0.000000796 -0.000000562 -0.000008253 -0.000000621 -0.000002741 0.000007297 -0.000005228 0.000003620 0.000010167 0.000000071 0.000006833 0.000004700 -0.000002594 0.000000357 0.000005010 -0.000005043 0.000001982 0.000004228 -0.000004179 0.000002401 0.000007604 -0.000006181 0.000004214 -0.000000014 0.000003595 0.000006203 0.000003949 0.000000966 0.000007752 0.000001149 0.000002609 0.000004106 0.000004507 -0.000002712 0.000004803 -0.000000021 0.000000759 0.000003770 0.000004420 -0.000002619 -0.000000135 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5226,.1961,-.092;-.2455,-1.3717,.7982;.4216,-1.8711,1.4789;-1.5948,-1.5537,.5476;.1815,-.3658,-.004;-.7732,.114,-.7518;-1.8136,-.6099,-.403;-2.7902,-2.5012,1.11;-2.7061,-.4321,-.8441;2.2265,-.5948,-.3461;1.5157,.9554,-.8696;1.7872,.6425,.8656;-3.7812,-2.1195,.4719;-3.0817,-2.1015,2.7019;-2.0676,-2.6815,3.6987;-3.0612,-.5683,2.8558;-4.4878,-2.5512,3.1351;-2.1244,-3.7731,3.7411;-1.0358,-2.4138,3.44;-2.2528,-2.3058,4.7152;-3.7378,-.0916,2.1365;-3.3838,-.2682,3.8623;-2.061,-.1479,2.7008;-4.7164,-2.1885,4.1476;-5.2489,-2.1525,2.4565;-4.5954,-3.6369,3.1475;-2.4741,-4.0683,.6429;-2.5684,-4.1422,-.8922;-1.0771,-4.5862,1.0307;-3.507,-5.0538,1.2075;-3.5689,-3.8633,-1.2382;-1.8505,-3.4687,-1.3769;-2.3572,-5.1573,-1.2575;-.8948,-4.5275,2.1068;-.956,-5.6377,.7351;-.2828,-4.0263,.5245;-3.3883,-6.0465,.75;-3.3952,-5.181,2.2882;-4.5302,-4.7159,1.0137; Gaussian 16 GINC-IRENE3684 ZOUBRITL MeQHBtBu-H2 rough ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 184.94879999999995 0 1 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5801,.0284,-.0164;-.3249,-1.4043,.8177;.2664,-1.9448,1.5364;-1.6622,-1.4943,.5003;.2005,-.444,.0199;-.6879,.0832,-.7759;-1.7887,-.5576,-.4716;-2.8795,-2.4008,1.0251;-2.6383,-.3223,-.9675;2.2387,-.8193,-.1969;1.6634,.7494,-.8252;1.8203,.4992,.9355;-3.8949,-2.0842,.453;-3.0804,-2.1281,2.6399;-1.8713,-2.6752,3.3687;-3.2042,-.6351,2.8585;-4.3397,-2.8386,3.0891;-1.7695,-3.7716,3.1841;-.942,-2.1669,3.0158;-1.9686,-2.5096,4.4687;-4.0819,-.2318,2.2986;-3.3424,-.408,3.9431;-2.2841,-.1125,2.5026;-4.5117,-2.6786,4.1808;-5.2252,-2.4499,2.5312;-4.2545,-3.936,2.902;-2.5488,-3.9775,.6684;-2.5426,-4.1332,-.8377;-1.1921,-4.3214,1.2455;-3.6263,-4.8414,1.2889;-3.5373,-3.8544,-1.2612;-1.7643,-3.475,-1.2931;-2.3215,-5.1903,-1.1214;-1.1938,-4.1804,2.3531;-.9305,-5.3844,1.0251;-.4042,-3.665,.8042;-3.4386,-5.92,1.0691;-3.6441,-4.7044,2.3967;-4.6281,-4.5667,.8798; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBtBu-H2.log nprocshared=64 mem=60GB chk=MeQHBtBu-H2_rough.chk # opt=maxstep=10 wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=( 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 MeQHBtBu-H2 rough Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4587 1.0885 1.0867 1.0888 1.0762 1.3774 1.3546 1.3557 1.6059 1.3041 1.3096 1.0116 1.2077 1.65 1.65 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.9154 107.8067 109.0836 110.2984 110.379 110.2982 130.8848 122.4296 106.6856 102.164 134.2283 123.6071 127.667 119.8842 112.4467 103.4728 115.2308 126.1987 118.5703 109.5479 108.5913 108.4742 108.5341 108.4569 113.1955 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 56.0829 -124.4791 175.7678 -4.7942 -64.4523 114.9858 179.9915 -0.2864 -0.0253 179.6968 -0.5261 -179.999 179.4889 0.0161 0.029 179.8636 -179.7319 0.1027 178.2924 59.9127 -63.4894 -2.0338 -120.4134 116.1845 -179.5173 0.0014 -0.0198 -179.8679 -67.5051 52.51 172.5033 173.4761 -66.5088 53.4845 53.0163 173.0314 -66.9753 -65.7658 54.2493 174.2426 53.1426 173.1578 -66.849 173.6463 -66.3386 53.6547 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00221 0.00318 0.00408 0.00500 0.00549 0.00579 0.00583 0.00702 0.00992 0.01189 0.01713 0.02191 0.02327 0.03275 0.03537 0.04244 0.04352 0.04734 0.05074 0.05107 0.05390 0.05428 0.05494 0.05528 0.05532 0.05573 0.05594 0.05618 0.05634 0.05642 0.05648 0.05678 0.05825 0.06142 0.06358 0.06878 0.07698 0.07864 0.13202 0.14703 0.15053 0.15338 0.15614 0.15736 0.15858 0.15889 0.15945 0.15958 0.15992 0.15999 0.16000 0.16001 0.16002 0.16007 0.16009 0.16017 0.16027 0.16041 0.16043 0.16115 0.16138 0.16156 0.16397 0.16592 0.17822 0.18537 0.19652 0.22013 0.23487 0.23745 0.24361 0.25008 0.28687 0.29736 0.30269 0.30834 0.30899 0.30933 0.31040 0.31403 0.31669 0.31819 0.31886 0.31895 0.31903 0.31906 0.31907 0.31913 0.31922 0.31925 0.31935 0.31971 0.31999 0.32176 0.32724 0.32947 0.34722 0.34961 0.35084 0.35164 0.35475 0.36614 0.37633 0.42591 0.45740 0.46603 0.49058 0.54102 0.62238 0.64790 -2.21868470e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.75199 2.06011 2.05578 2.05997 2.03588 2.62025 2.56516 2.56872 3.07577 2.47168 2.48964 1.91248 2.34297 3.15394 3.15174 2.90360 2.91403 2.90883 2.06943 2.07523 2.07924 2.07397 2.07793 2.07298 2.07978 2.07072 2.06419 2.91190 2.91106 2.90287 2.07059 2.07528 2.07901 2.06765 2.07848 2.07291 2.07954 2.06970 2.07084 1.90805 1.88240 1.90515 1.92292 1.92199 1.92275 2.28768 2.12188 1.87360 1.76224 2.39837 2.12223 2.23144 2.08734 1.96439 1.79243 2.03211 2.17396 2.07711 1.79816 1.89620 1.88721 1.85489 1.87420 2.12583 1.99596 1.91004 1.93485 1.87798 1.88806 1.85055 1.94751 1.95329 1.94387 1.87570 1.87127 1.86776 1.93884 1.94174 1.95906 1.87612 1.87683 1.86721 1.93634 1.93328 1.96343 1.88024 1.87138 1.87560 1.88867 2.00501 1.95046 1.86532 1.86997 1.87816 1.93878 1.94969 1.94615 1.87526 1.88161 1.86870 1.96204 1.93534 1.94992 1.87244 1.88046 1.85868 1.93739 1.94905 1.94411 1.86857 1.88055 1.88074 1.09074 -2.04594 -3.10161 0.04490 -1.01262 2.13388 3.13650 0.02425 0.00305 -3.10920 0.00822 -3.13800 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0.00003 0.00004 0.00002 0.00003 0.00006 0.00004 0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00005 0.00002 0.00001 0.00000 0.00001 -0.00046 -0.00048 -0.00046 -0.00048 -0.00044 -0.00046 -0.00002 -0.00020 -0.00000 -0.00017 -0.00002 -0.00000 -0.00005 -0.00002 0.00003 -0.00003 0.00017 0.00011 0.00026 0.00022 0.00024 0.00006 0.00002 0.00004 0.00006 0.00004 -0.00004 0.00001 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00005 -0.00005 -0.00005 0.00014 0.00018 0.00014 0.00013 0.00016 0.00012 0.00013 0.00016 0.00012 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00010 -0.00009 -0.00009 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00004 -0.00004 0.00011 0.00010 0.00010 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00016 0.00014 0.00014 0.00020 0.00017 0.00018 0.00023 0.00020 0.00021 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 2.75199 2.06011 2.05579 2.05997 2.03588 2.62023 2.56516 2.56872 3.07581 2.47167 2.48964 1.91248 2.34295 3.15390 3.15175 2.90362 2.91404 2.90883 2.06944 2.07523 2.07924 2.07397 2.07794 2.07299 2.07978 2.07073 2.06419 2.91188 2.91105 2.90289 2.07060 2.07528 2.07901 2.06765 2.07849 2.07292 2.07955 2.06971 2.07085 1.90802 1.88243 1.90515 1.92293 1.92199 1.92276 2.28768 2.12187 1.87360 1.76222 2.39843 2.12220 2.23143 2.08733 1.96442 1.79239 2.03214 2.17394 2.07709 1.79816 1.89624 1.88719 1.85491 1.87419 2.12581 1.99594 1.91001 1.93486 1.87800 1.88806 1.85057 1.94748 1.95333 1.94387 1.87569 1.87128 1.86776 1.93885 1.94174 1.95904 1.87613 1.87684 1.86721 1.93633 1.93326 1.96343 1.88024 1.87139 1.87561 1.88868 2.00502 1.95041 1.86533 1.86999 1.87815 1.93879 1.94967 1.94616 1.87527 1.88161 1.86871 1.96201 1.93532 1.94996 1.87244 1.88047 1.85868 1.93740 1.94900 1.94413 1.86858 1.88055 1.88075 1.09028 -2.04643 -3.10206 0.04442 -1.01306 2.13343 3.13648 0.02405 0.00305 -3.10938 0.00820 -3.13800 -3.14062 -0.00363 -0.00180 -3.13804 3.11663 -0.01961 3.10778 1.14532 -1.19483 -0.00020 -1.96265 1.98038 3.13981 0.00240 -0.00027 3.13628 -1.37322 0.73481 2.76992 2.98547 -1.18969 0.84543 0.83559 2.94361 -1.30446 -1.14082 0.94145 3.08753 0.78864 2.87091 -1.26619 2.92952 -1.27140 0.87468 -1.14648 0.95617 3.04619 3.01104 -1.16950 0.92052 1.01879 3.12144 -1.07173 0.91592 3.00534 -1.18611 3.09419 -1.09957 0.99216 -1.17185 0.91758 3.00931 -3.04193 -0.95460 1.14495 1.03979 3.12712 -1.05652 -0.97052 1.11682 -3.06682 -1.04716 1.04644 3.13674 3.06765 -1.12194 0.96836 1.05852 -3.13107 -1.04077 1.01534 3.11131 -1.10139 3.11056 -1.07665 0.99384 -1.16899 0.92698 2.99748 2.96986 -1.22958 0.87423 0.90385 2.98759 -1.19179 -1.09669 0.98705 3.09086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001278 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.703799e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4563 1.0902 1.0879 1.0901 1.0773 1.3866 1.3574 1.3593 1.6276 1.308 1.3175 1.012 1.2398 1.669 1.6678 1.5365 1.542 1.5393 1.0951 1.0982 1.1003 1.0975 1.0996 1.097 1.1006 1.0958 1.0923 1.5409 1.5405 1.5361 1.0957 1.0982 1.1002 1.0942 1.0999 1.0969 1.1004 1.0952 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.3233 107.8537 109.1571 110.1754 110.1219 110.1657 131.0744 121.5747 107.3493 100.9691 137.4167 121.595 127.8522 119.5958 112.5515 102.6985 116.4311 124.5587 119.0095 103.0272 108.6444 108.1291 106.2776 107.3835 121.8012 114.36 109.4374 110.8585 107.6003 108.1778 106.0288 111.5842 111.9155 111.3758 107.4699 107.2159 107.0146 111.0876 111.2534 112.2459 107.4939 107.5347 106.983 110.9441 110.7685 112.4961 107.7301 107.2222 107.4639 108.2128 114.8785 111.7534 106.8749 107.1413 107.6105 111.0841 111.7091 111.5065 107.4445 107.8081 107.0688 112.4167 110.8866 111.7225 107.2828 107.7424 106.4945 111.0044 111.6723 111.3891 107.0612 107.7474 107.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 62.4947 -117.2238 -177.7089 2.5726 -58.0189 122.2626 179.7083 1.3893 0.1748 -178.1443 0.471 -179.7941 -179.9418 -0.2068 -0.1045 -179.7949 178.5602 -1.1302 178.0478 65.6092 -68.4722 -0.0147 -112.4533 113.4653 179.8946 0.1352 -0.0132 179.6952 -78.6776 42.104 158.707 171.0581 -68.1604 48.4427 47.8781 168.6597 -74.7372 -65.3725 53.9309 176.8943 45.1785 164.4819 -72.5547 167.8418 -72.8548 50.1086 -65.6862 54.7879 174.5352 172.5196 -67.0063 52.741 58.3738 178.8479 -61.4048 52.4839 172.1983 -67.954 177.2915 -62.9941 56.8536 -67.1354 52.579 172.4266 -174.2896 -54.6932 65.6017 59.5749 179.1714 -60.5338 -55.6051 63.9914 -175.7138 -60.0043 59.9506 179.7159 175.7584 -64.2867 55.4786 60.6447 -179.4004 -59.6351 58.1651 178.2571 -63.1129 178.2108 -61.6973 56.9327 -66.991 53.1009 171.7309 170.1597 -70.4497 50.0899 51.7857 171.1762 -68.2841 -62.8354 56.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.363618 -0.361751 -0.345070 -0.306872 -0.291192 0.020755 0.095658 0.153374 0.168476 0.170173 1.282085 1.354252 1.317254 1.142766 1.321676 2.091083 1.586836 1.090588 1.064722 1.088327 6.181681491865D+02 7.3818 5.5408 -3.0061 9.7072 -109.9161 -119.8125 -105.7451 -18.2180 13.1723 6.1301 1.9085 -7.9879 6.0795 -18.2180 13.1723 6.1301 643.2110 748.1174 -356.3595 255.4742 281.8990 -157.2896 218.4194 237.8154 -127.6887 -22.7909 -4118.0556 -5262.1646 -2277.7464 -1905.5132 1171.8181 -1908.0815 897.3851 1072.0817 888.1204 -1663.4749 -1097.9436 -1232.5789 363.3065 387.5220 -618.1939 0 -622.5348496 4.397E-9 4.612E-6 1.41889,-5.9388182,4.5199283,-13.5446093,9.7932454,4.5575458 C01 [X(C11H24B1N3)] 2.9042387 2.1799187 -1.1827015 -0.000000590 0.000002621 -0.000001302 -0.000010201 -0.000003562 -0.000004036 -0.000000610 -0.000000178 -0.000000101 0.000015668 -0.000002366 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AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5209,.2029,-.1165;-.2394,-1.3633,.7987;.4326,-1.8568,1.481;-1.5906,-1.5542,.5531;.1811,-.3579,-.0105;-.7789,.1161,-.7618;-1.815,-.6143,-.4029;-2.7886,-2.5022,1.1146;-2.7111,-.4439,-.8414;2.209,-.5694,-.4606;1.4847,1.0199,-.834;1.8316,.5741,.8602;-3.7753,-2.117,.4701;-3.0845,-2.101,2.7074;-2.0745,-2.6863,3.7065;-3.0593,-.5671,2.8634;-4.4947,-2.5483,3.1324;-2.1328,-3.7791,3.7448;-1.0409,-2.4202,3.4479;-2.2572,-2.3144,4.7258;-3.7287,-.0855,2.1392;-3.3859,-.2632,3.8684;-2.0555,-.1508,2.7132;-4.7297,-2.196,4.1482;-5.2526,-2.1406,2.4541;-4.606,-3.635,3.1332;-2.4704,-4.0715,.648;-2.5507,-4.1426,-.8891;-1.0787,-4.597,1.048;-3.5145,-5.0529,1.2018;-3.5455,-3.8533,-1.2457;-1.8225,-3.4726,-1.3653;-2.3436,-5.1585,-1.2573;-.9121,-4.5566,2.1286;-.9504,-5.644,.7364;-.2754,-4.0276,.5645;-3.398,-6.0493,.7496;-3.4169,-5.1784,2.2854;-4.5345,-4.7096,.9956; Gaussian 16 GINC-IRENE3684 ZOUBRITL MeQHBtBu-H2 ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5209,.2029,-.1165;-.2394,-1.3633,.7987;.4326,-1.8568,1.481;-1.5906,-1.5542,.5531;.1811,-.3579,-.0105;-.7789,.1161,-.7618;-1.815,-.6143,-.4029;-2.7886,-2.5022,1.1146;-2.7111,-.4439,-.8414;2.209,-.5694,-.4606;1.4847,1.0199,-.834;1.8316,.5741,.8602;-3.7753,-2.117,.4701;-3.0845,-2.101,2.7074;-2.0745,-2.6863,3.7065;-3.0593,-.5671,2.8634;-4.4947,-2.5483,3.1324;-2.1328,-3.7791,3.7448;-1.0409,-2.4202,3.4479;-2.2572,-2.3144,4.7258;-3.7287,-.0855,2.1392;-3.3859,-.2632,3.8684;-2.0555,-.1508,2.7132;-4.7297,-2.196,4.1482;-5.2526,-2.1406,2.4541;-4.606,-3.635,3.1332;-2.4704,-4.0715,.648;-2.5507,-4.1426,-.8891;-1.0787,-4.597,1.048;-3.5145,-5.0529,1.2018;-3.5455,-3.8533,-1.2457;-1.8225,-3.4726,-1.3654;-2.3436,-5.1585,-1.2573;-.9121,-4.5566,2.1286;-.9504,-5.644,.7364;-.2754,-4.0276,.5645;-3.398,-6.0493,.7496;-3.4169,-5.1784,2.2854;-4.5345,-4.7096,.9956; nprocshared=64 mem=60GB oldchk=MeQHBtBu-H2_rough.chk chk=MeQHBtBu-H2.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=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 6/28=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=2,14=-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=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 MeQHBtBu-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4563 1.0902 1.0879 1.0901 1.0773 1.3866 1.3574 1.3593 1.6276 1.308 1.3175 1.012 1.2398 1.669 1.6678 1.5365 1.542 1.5393 1.0951 1.0982 1.1003 1.0975 1.0996 1.097 1.1006 1.0958 1.0923 1.5409 1.5405 1.5361 1.0957 1.0982 1.1002 1.0942 1.0999 1.0969 1.1004 1.0952 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.3233 107.8537 109.1571 110.1754 110.1219 110.1657 131.0744 121.5747 107.3493 100.9691 137.4167 121.595 127.8522 119.5958 112.5515 102.6985 116.4311 124.5587 119.0095 103.0272 108.6444 108.1291 106.2776 107.3835 121.8012 114.36 109.4374 110.8585 107.6003 108.1778 106.0288 111.5842 111.9155 111.3758 107.4699 107.2159 107.0146 111.0876 111.2534 112.2459 107.4939 107.5347 106.983 110.9441 110.7685 112.4961 107.7301 107.2222 107.4639 108.2128 114.8785 111.7534 106.8749 107.1413 107.6105 111.0841 111.7091 111.5065 107.4445 107.8081 107.0688 112.4167 110.8866 111.7225 107.2828 107.7424 106.4945 111.0044 111.6723 111.3891 107.0612 107.7474 107.7587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 62.4947 -117.2238 -177.7089 2.5726 -58.0189 122.2626 179.7083 1.3893 0.1748 -178.1443 0.471 -179.7941 -179.9418 -0.2068 -0.1045 -179.7949 178.5602 -1.1302 178.0478 65.6092 -68.4722 -0.0147 -112.4533 113.4653 179.8946 0.1352 -0.0132 179.6952 -78.6776 42.104 158.707 171.0581 -68.1604 48.4427 47.8781 168.6597 -74.7372 -65.3725 53.9309 176.8943 45.1785 164.4819 -72.5547 167.8418 -72.8548 50.1086 -65.6862 54.7879 174.5352 172.5196 -67.0063 52.741 58.3738 178.8479 -61.4048 52.4839 172.1983 -67.954 177.2915 -62.9941 56.8536 -67.1354 52.579 172.4266 -174.2896 -54.6932 65.6017 59.5749 179.1714 -60.5338 -55.6051 63.9914 -175.7138 -60.0043 59.9506 179.7159 175.7584 -64.2867 55.4786 60.6447 -179.4004 -59.6351 58.1651 178.2571 -63.1129 178.2108 -61.6973 56.9327 -66.991 53.1009 171.7309 170.1597 -70.4497 50.0899 51.7857 171.1762 -68.2841 -62.8354 56.5552 177.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00230 0.00232 0.00241 0.00266 0.00281 0.00283 0.00630 0.00913 0.00941 0.01256 0.01659 0.02241 0.02261 0.02282 0.02489 0.03085 0.04113 0.04166 0.04678 0.04808 0.05114 0.05203 0.05279 0.05290 0.05334 0.05347 0.05382 0.05390 0.05418 0.05424 0.05452 0.05478 0.05503 0.05908 0.06580 0.06967 0.07689 0.07855 0.12839 0.14151 0.14514 0.14990 0.15430 0.15756 0.15931 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16060 0.16223 0.16324 0.17078 0.18994 0.19513 0.21908 0.22137 0.23508 0.23578 0.24317 0.25149 0.27944 0.28440 0.28643 0.28715 0.28991 0.30076 0.33398 0.33602 0.33628 0.33658 0.33679 0.33695 0.33744 0.33883 0.33951 0.34017 0.34087 0.34110 0.34150 0.34164 0.34236 0.34265 0.34765 0.34796 0.34961 0.35040 0.35398 0.35804 0.36380 0.37827 0.44644 0.45614 0.46856 0.53794 0.59482 0.60708 -1.25803800e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.75287 2.05803 2.05402 2.05785 2.03326 2.61607 2.56216 2.56478 3.07177 2.46434 2.48401 1.91105 2.34108 3.15043 3.14814 2.90202 2.91183 2.90688 2.06700 2.07279 2.07761 2.07220 2.07620 2.07110 2.07806 2.06903 2.06178 2.90969 2.90945 2.90096 2.06883 2.07340 2.07740 2.06525 2.07686 2.07057 2.07772 2.06726 2.06894 1.90698 1.88280 1.90424 1.92267 1.92403 1.92249 2.28912 2.12122 1.87281 1.76444 2.39107 2.12735 2.22901 2.09193 1.96223 1.79751 2.02779 2.17748 2.07789 1.80285 1.89635 1.88773 1.85239 1.87139 2.12650 1.99557 1.90945 1.93678 1.87806 1.88719 1.85035 1.94725 1.95424 1.93960 1.87688 1.87235 1.86933 1.93835 1.93856 1.95943 1.87640 1.87930 1.86797 1.93305 1.93283 1.96399 1.88099 1.87290 1.87671 1.88883 2.00439 1.95180 1.86495 1.87006 1.87753 1.93784 1.95020 1.94287 1.87762 1.88249 1.86942 1.96244 1.93140 1.95005 1.87321 1.88254 1.85942 1.93375 1.94900 1.94451 1.87024 1.88153 1.88158 1.09236 -2.04362 -3.10067 0.04654 -1.01229 2.13492 3.13572 0.02300 0.00304 -3.10967 0.00968 -3.13719 -3.13979 -0.00347 -0.00194 -3.13696 3.11646 -0.01856 3.10517 1.14335 -1.19821 -0.00304 -1.96486 1.97676 3.13896 0.00217 -0.00004 3.13538 -1.37123 0.73622 2.77185 2.98324 -1.19250 0.84313 0.83909 2.94653 -1.30103 -1.13923 0.94225 3.08813 0.79455 2.87603 -1.26128 2.92980 -1.27190 0.87398 -1.14962 0.95503 3.04473 3.00880 -1.16973 0.91997 1.01721 3.12187 -1.07162 0.91760 3.00493 -1.18750 3.09511 -1.10075 0.99001 -1.17201 0.91532 3.00607 -3.04387 -0.95802 1.14301 1.03762 3.12347 -1.05869 -0.97223 1.11362 -3.06854 -1.04953 1.04678 3.13610 3.06618 -1.12070 0.96863 1.05792 -3.12896 -1.03963 1.01129 3.10581 -1.10848 3.10604 -1.08263 0.98626 -1.17391 0.92060 2.98950 2.97115 -1.22864 0.87648 0.90412 2.98752 -1.19054 -1.09571 0.98769 3.09281 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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0.00002 0.00006 -0.00002 0.00001 -0.00008 0.00000 0.00009 0.00003 -0.00004 -0.00001 -0.00005 -0.00003 -0.00002 0.00008 -0.00007 -0.00002 -0.00001 0.00004 0.00003 -0.00003 0.00008 -0.00007 -0.00002 -0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00004 0.00002 0.00009 0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00025 0.00030 0.00028 0.00033 0.00030 0.00035 0.00002 -0.00012 -0.00005 -0.00020 0.00005 -0.00000 0.00012 0.00007 0.00003 -0.00001 0.00015 0.00010 0.00008 0.00003 0.00009 -0.00008 -0.00014 -0.00008 -0.00009 -0.00004 0.00001 0.00005 0.00002 0.00008 0.00003 -0.00001 0.00005 -0.00001 -0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00006 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00008 0.00008 0.00009 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00004 -0.00007 -0.00001 0.00003 0.00006 0.00013 0.00016 0.00009 0.00015 0.00019 -0.00004 0.00003 -0.00001 -0.00010 -0.00003 -0.00008 -0.00011 -0.00004 -0.00008 0.00019 0.00010 0.00013 0.00012 0.00003 0.00007 0.00009 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00000 0.00001 -0.00002 0.00007 0.00008 0.00006 0.00009 0.00010 0.00007 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 0.00004 0.00004 -0.00001 -0.00003 -0.00009 -0.00004 -0.00006 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00007 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00000 0.00000 -0.00011 0.00011 0.00002 -0.00006 0.00004 -0.00008 0.00004 0.00002 -0.00005 0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00004 -0.00007 0.00002 0.00000 0.00007 0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00022 0.00020 0.00023 0.00021 0.00024 0.00021 0.00000 -0.00008 -0.00009 -0.00017 0.00004 0.00007 0.00012 0.00015 0.00001 0.00002 0.00007 0.00008 -0.00007 -0.00011 -0.00003 -0.00016 -0.00019 -0.00012 -0.00011 -0.00013 0.00008 0.00007 -0.00008 -0.00007 -0.00005 -0.00016 -0.00015 -0.00013 -0.00015 -0.00014 -0.00011 -0.00013 -0.00008 -0.00012 -0.00005 -0.00001 -0.00004 -0.00007 -0.00003 -0.00006 0.00004 0.00006 0.00004 0.00006 0.00008 0.00006 -0.00003 -0.00001 -0.00003 0.00034 0.00036 0.00037 0.00036 0.00038 0.00039 0.00040 0.00043 0.00043 -0.00022 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00026 -0.00023 -0.00024 0.00005 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00006 0.00007 0.00008 0.00009 0.00009 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 2.75283 2.05803 2.05401 2.05785 2.03324 2.61603 2.56212 2.56474 3.07173 2.46438 2.48406 1.91104 2.34105 3.15034 3.14810 2.90196 2.91180 2.90687 2.06700 2.07280 2.07759 2.07220 2.07618 2.07111 2.07805 2.06903 2.06179 2.90967 2.90938 2.90092 2.06884 2.07340 2.07738 2.06526 2.07683 2.07057 2.07771 2.06726 2.06893 1.90699 1.88280 1.90424 1.92268 1.92401 1.92249 2.28916 2.12119 1.87281 1.76444 2.39096 2.12746 2.22903 2.09188 1.96227 1.79743 2.02783 2.17750 2.07784 1.80292 1.89635 1.88771 1.85239 1.87140 2.12645 1.99560 1.90941 1.93671 1.87808 1.88719 1.85042 1.94727 1.95426 1.93958 1.87688 1.87236 1.86932 1.93837 1.93856 1.95941 1.87641 1.87928 1.86798 1.93307 1.93285 1.96397 1.88100 1.87288 1.87670 1.88885 2.00440 1.95174 1.86497 1.87007 1.87754 1.93787 1.95021 1.94287 1.87760 1.88249 1.86942 1.96245 1.93138 1.95003 1.87322 1.88253 1.85944 1.93376 1.94901 1.94450 1.87024 1.88153 1.88157 1.09258 -2.04342 -3.10043 0.04675 -1.01205 2.13514 3.13572 0.02293 0.00295 -3.10984 0.00972 -3.13712 -3.13967 -0.00333 -0.00193 -3.13694 3.11653 -0.01849 3.10511 1.14324 -1.19824 -0.00320 -1.96506 1.97664 3.13884 0.00204 0.00003 3.13544 -1.37131 0.73615 2.77180 2.98307 -1.19266 0.84300 0.83894 2.94639 -1.30114 -1.13936 0.94217 3.08801 0.79450 2.87603 -1.26131 2.92973 -1.27193 0.87391 -1.14958 0.95509 3.04477 3.00886 -1.16965 0.92003 1.01718 3.12185 -1.07165 0.91794 3.00529 -1.18713 3.09547 -1.10037 0.99040 -1.17160 0.91574 3.00650 -3.04409 -0.95821 1.14281 1.03742 3.12330 -1.05887 -0.97249 1.11339 -3.06878 -1.04948 1.04682 3.13614 3.06619 -1.12069 0.96863 1.05791 -3.12897 -1.03965 1.01130 3.10583 -1.10846 3.10610 -1.08257 0.98633 -1.17383 0.92069 2.98959 2.97114 -1.22865 0.87647 0.90412 2.98751 -1.19055 -1.09575 0.98765 3.09277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.000804 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.363438e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4568 1.0891 1.0869 1.089 1.076 1.3844 1.3558 1.3572 1.6255 1.3041 1.3145 1.0113 1.2388 1.6671 1.6659 1.5357 1.5409 1.5383 1.0938 1.0969 1.0994 1.0966 1.0987 1.096 1.0997 1.0949 1.091 1.5397 1.5396 1.5351 1.0948 1.0972 1.0993 1.0929 1.099 1.0957 1.0995 1.0939 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.2619 107.8763 109.1051 110.161 110.2389 110.1506 131.1569 121.5371 107.3041 101.0947 136.9985 121.888 127.7129 119.859 112.4274 102.9895 116.1839 124.7606 119.0544 103.2958 108.6526 108.1589 106.1341 107.2226 121.8394 114.338 109.4033 110.9693 107.605 108.1278 106.017 111.5691 111.9699 111.1308 107.5371 107.2779 107.105 111.059 111.0714 112.2669 107.5099 107.6762 107.0266 110.7557 110.7428 112.5281 107.7729 107.3091 107.5273 108.222 114.8429 111.8299 106.8537 107.1467 107.5748 111.0302 111.7384 111.3185 107.5797 107.8589 107.11 112.4394 110.661 111.7297 107.3272 107.8615 106.5368 110.7957 111.6697 111.412 107.157 107.8035 107.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 62.5875 -117.0905 -177.6552 2.6668 -57.9998 122.3222 179.6634 1.318 0.1742 -178.1712 0.5544 -179.7477 -179.8969 -0.1989 -0.1109 -179.7346 178.56 -1.0637 177.9134 65.5091 -68.6525 -0.1742 -112.5785 113.2599 179.8489 0.1244 -0.0026 179.6438 -78.5656 42.1821 158.8151 170.927 -68.3254 48.3077 48.076 168.8237 -74.5433 -65.2731 53.9871 176.9368 45.5243 164.7846 -72.2658 167.8652 -72.8745 50.0751 -65.8686 54.7192 174.4504 172.3916 -67.0206 52.7106 58.282 178.8697 -61.3991 52.5748 172.1696 -68.0388 177.3369 -63.0683 56.7232 -67.1511 52.4437 172.2352 -174.4009 -54.8904 65.4894 59.4513 178.9619 -60.6583 -55.7047 63.8058 -175.8144 -60.1339 59.9758 179.6851 175.6792 -64.2111 55.4982 60.6143 -179.276 -59.5667 57.9428 177.9497 -63.5115 177.963 -62.0301 56.5088 -67.2602 52.7467 171.2856 170.2343 -70.3959 50.2189 51.8023 171.1721 -68.2131 -62.7796 56.5902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0.000000 2.527730 0.000000 2.824706 1.077340 0.000000 3.635551 1.386577 2.246385 0.000000 1.456292 1.357423 2.129487 2.210816 0.000000 2.390183 2.217017 3.223448 2.275456 1.307955 0.000000 3.446421 2.118390 3.185118 1.359306 2.050375 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242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 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|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88490 0.17934 0.22531 0.23512 0.74116 0.45235 0.53719 0.55557 0.50083 0.14353 0.31817 0.34860 0.06367 -0.01586 0.01465 0.01091 0.01100 0.00785 0.00972 0.01202 0.01596 1.10437 0.88459 0.23958 0.19783 0.20555 0.75587 0.52963 0.47140 0.48560 0.47417 0.20807 0.22656 0.26741 -0.08637 0.03014 0.09149 0.03728 0.01019 0.01780 0.01246 0.01586 0.01510 0.26896 0.47157 0.00923 -0.08708 0.00785 0.00786 0.01036 1.10477 0.88427 0.24238 0.19245 0.17553 0.78559 0.54781 0.45821 0.42626 0.53069 0.16599 0.20734 0.20346 0.79108 -0.06932 0.16039 0.16746 0.01713 0.01191 0.01653 0.02306 0.01269 1.09540 0.89594 0.25555 0.26816 0.26449 0.87182 0.59297 0.61308 0.60649 0.60760 0.29451 0.39368 0.38674 -0.29389 -0.05076 -0.08942 -0.08488 0.01248 0.01249 0.00613 0.01218 0.01289 1.09588 0.89541 0.20700 0.26867 0.26274 0.92834 0.50111 0.60636 0.59536 0.82408 0.12378 0.33907 0.33510 -0.19612 0.04619 0.07711 0.05004 0.00918 0.01637 0.00801 0.00798 0.01787 1.09536 0.89582 0.25496 0.26575 0.27433 0.86877 0.59232 0.60955 0.62526 0.62635 0.30487 0.37074 0.41353 -0.45294 0.16542 0.01184 -0.01180 0.00789 0.01134 0.00505 0.01152 0.01100 1.13196 0.85483 0.15403 0.16511 0.16991 0.58825 0.35763 0.37108 0.37851 0.17165 0.11370 0.09617 0.13139 -0.30126 0.22021 0.00110 0.05990 0.02123 0.02131 0.02253 0.01676 0.02503 0.26361 0.38007 -0.09455 -0.02295 0.01959 0.00745 0.01066 0.27002 0.47094 0.02309 -0.00135 0.00729 0.00865 0.00608 0.26930 0.46767 0.02036 -0.00174 0.00303 0.01007 0.00898 0.26996 0.47213 0.02237 -0.00398 0.00411 0.00605 0.01188 0.26263 0.52098 0.35450 -0.06286 0.00566 0.00211 0.00303 1.10447 0.88516 0.19740 0.19624 0.22238 0.72283 0.48452 0.48287 0.53198 0.53617 0.26198 0.25946 0.35851 -0.39109 -0.15495 -0.05158 0.06820 0.01280 0.01504 0.01026 0.01867 0.01205 1.10433 0.88485 0.21271 0.21574 0.21151 0.73683 0.50388 0.50776 0.50207 0.47896 0.29678 0.33480 0.31984 0.14065 -0.00717 0.02711 0.02292 0.01657 0.00612 0.00547 0.01581 0.00419 1.10434 0.88488 0.21326 0.21237 0.21359 0.73757 0.50270 0.50586 0.50329 0.48441 0.34105 0.26097 0.35703 0.22009 0.01740 -0.00239 0.04421 0.00994 0.00706 0.01121 0.00855 0.01142 1.10432 0.88489 0.21097 0.21739 0.21240 0.73724 0.50350 0.51046 0.50267 0.47901 0.27059 0.33244 0.33128 0.14053 -0.01397 -0.01146 0.01877 0.01130 0.01220 0.00411 0.01285 0.00708 0.27368 0.47708 0.07821 -0.01223 0.00481 0.01283 0.00483 0.27394 0.48504 0.10120 0.00137 0.01128 0.00531 0.00534 0.27218 0.48071 0.08025 -0.00569 0.00489 0.00568 0.01107 0.27262 0.47930 0.06783 -0.00289 0.00770 0.00577 0.00828 0.27235 0.47984 0.07582 -0.00419 0.00556 0.00488 0.01121 0.27368 0.48636 0.07531 -0.00495 0.01137 0.00569 0.00522 0.27250 0.48380 0.08848 0.00116 0.00480 0.00570 0.01120 0.27269 0.47998 0.06538 -0.01704 0.00797 0.00591 0.00805 0.27423 0.47821 0.08493 0.02498 0.00476 0.01324 0.00516 1.10447 0.88516 0.19561 0.22261 0.19802 0.72272 0.48219 0.53176 0.48556 0.53493 0.25466 0.35595 0.26989 -0.42157 -0.13551 0.05938 -0.07897 0.01916 0.01170 0.01009 0.01233 0.01559 1.10434 0.88487 0.21478 0.21266 0.21163 0.73829 0.50615 0.50112 0.50421 0.48354 0.34944 0.34619 0.25668 0.25707 0.04036 0.01897 -0.00115 0.00948 0.01048 0.01207 0.00902 0.00700 1.10433 0.88487 0.21255 0.21210 0.21602 0.73572 0.50527 0.50142 0.50777 0.48549 0.27504 0.34574 0.33984 0.16385 0.02188 0.02734 0.00830 0.01332 0.00845 0.00387 0.01177 0.01026 1.10432 0.88491 0.21495 0.21044 0.21511 0.73674 0.50867 0.50119 0.50631 0.48004 0.30612 0.30874 0.32545 0.13410 -0.01172 0.01957 -0.01129 0.01463 0.00372 0.00699 0.01558 0.00697 0.27273 0.47863 0.06203 -0.00987 0.01127 0.00550 0.00511 0.27335 0.48647 0.07549 -0.02047 0.00830 0.00788 0.00599 0.27231 0.48147 0.08100 0.00692 0.00513 0.01133 0.00516 0.27381 0.47527 0.07940 0.01695 0.00481 0.00498 0.01293 0.27214 0.47933 0.07813 -0.00986 0.00456 0.01163 0.00547 0.27406 0.48410 0.09403 -0.00569 0.00856 0.00722 0.00662 0.27248 0.48260 0.08454 -0.00116 0.00474 0.01080 0.00614 0.27382 0.48116 0.08218 -0.00025 0.00486 0.00499 0.01272 0.27290 0.47737 0.06517 -0.00930 0.01127 0.00561 0.00497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.356310 -0.194589 0.311259 -1.055690 0.316351 -0.019530 0.043048 0.228973 0.436112 0.215278 0.222332 0.217464 -0.086056 0.216635 -0.541750 -0.648804 -0.478579 0.160787 0.116521 0.150907 0.161394 0.154520 0.147327 0.132354 0.177056 0.114487 0.264276 -0.677203 -0.595196 -0.481561 0.174603 0.162984 0.136688 0.131848 0.158593 0.131091 0.139848 0.140526 0.172006 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.371313 -0.368933 -0.353169 -0.315367 -0.300154 0.010658 0.031807 0.047857 0.050929 0.052322 1.293340 1.371325 1.327532 1.144838 1.333908 1.965990 0.158496 0.164599 0.263996 0.143620 6.197601095705D+02 7.4490 5.4496 -2.8991 9.6742 -112.1817 -121.9604 -108.0095 -18.1319 13.1035 6.0647 1.8688 -7.9099 6.0410 -18.1319 13.1035 6.0647 659.6369 764.4263 -364.2472 260.4858 287.4533 -160.2391 223.8820 243.3392 -130.0180 -22.3118 -4233.8091 -5392.6620 -2343.8099 -1949.3166 1199.1909 -1948.9869 915.7136 1094.9354 906.9262 -1705.0775 -1129.0261 -1266.2731 369.1774 394.1787 -632.8999 0 -622.6698513 4.114E-9 1.116E-5 1.3894149,-5.880781,4.4913661,-13.4806166,9.7421509,4.5089823 C01 [X(C11H24B1N3)] 2.9306542 2.1440407 -1.1405754 -0.000015158 0.000000807 -0.000009238 -0.000014963 0.000015520 -0.000000506 -0.000001793 0.000005589 0.000001161 -0.000007173 0.000031035 -0.000024710 0.000003168 -0.000050647 0.000033097 0.000003016 0.000046341 -0.000025244 0.000013321 -0.000040624 0.000032510 -0.000006174 0.000004138 0.000010931 0.000007610 0.000003831 -0.000001778 0.000001790 0.000003030 0.000001693 0.000000810 -0.000000772 0.000006251 0.000000864 -0.000004525 0.000000232 0.000003206 -0.000005684 0.000006163 0.000014224 -0.000002188 0.000012285 -0.000013179 0.000000971 -0.000012987 0.000000231 -0.000003975 -0.000003201 -0.000000144 -0.000002567 -0.000010149 0.000007102 -0.000006461 -0.000006717 -0.000000494 0.000000197 0.000000024 -0.000001076 -0.000002020 -0.000004065 -0.000000160 0.000004149 0.000000806 0.000003092 -0.000002276 -0.000005764 0.000003006 0.000001614 -0.000006338 -0.000000723 -0.000005076 -0.000003239 0.000000913 -0.000001843 0.000002321 -0.000002760 -0.000006304 -0.000003779 0.000017109 -0.000009608 -0.000004654 -0.000002993 -0.000002798 0.000001024 -0.000013465 0.000002067 -0.000000278 0.000004452 0.000013074 0.000001587 0.000001413 0.000000210 -0.000005336 -0.000000055 -0.000000265 -0.000002756 0.000000192 0.000005552 0.000000065 -0.000001642 0.000004178 0.000011852 -0.000001283 0.000006613 0.000001072 0.000000881 -0.000006361 0.000002906 -0.000000511 0.000002429 0.000000693 -0.000002537 0.000000804 0.000004095 -0.000000119 0.000001843 -0.000000031 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5204,.1933,-.1066;-.2475,-1.3648,.8008;.4205,-1.8574,1.4855;-1.596,-1.5523,.5499;.1774,-.3622,-.0069;-.7778,.1096,-.7589;-1.8164,-.615,-.4066;-2.7894,-2.5012,1.1136;-2.7092,-.4414,-.8489;2.2052,-.5814,-.4484;1.4912,1.0102,-.8231;1.8268,.5625,.8709;-3.7806,-2.1223,.4744;-3.0831,-2.1,2.7048;-2.0689,-2.6801,3.7014;-3.0627,-.5669,2.8583;-4.4892,-2.551,3.1357;-2.1252,-3.7716,3.7429;-1.0378,-2.4119,3.4404;-2.2532,-2.3047,4.7182;-3.736,-.0896,2.1363;-3.389,-.2661,3.8634;-2.0614,-.1477,2.7071;-4.7173,-2.198,4.1519;-5.2504,-2.1443,2.4619;-4.5978,-3.6366,3.1371;-2.4709,-4.0684,.6468;-2.5526,-4.1393,-.8892;-1.0786,-4.5915,1.0444;-3.5113,-5.0517,1.2012;-3.5481,-3.8529,-1.2433;-1.8259,-3.4698,-1.3661;-2.3444,-5.1552,-1.254;-.9088,-4.5474,2.1231;-.9554,-5.6392,.7362;-.2778,-4.0262,.5547;-3.3898,-6.0457,.7471;-3.4122,-5.177,2.2834;-4.5316,-4.7122,.9955; Gaussian 16 GINC-IRENE3684 ZOUBRITL MeQHBtBu-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 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5204,.1933,-.1066;-.2475,-1.3648,.8008;.4205,-1.8574,1.4855;-1.596,-1.5523,.5499;.1774,-.3622,-.0069;-.7778,.1096,-.7589;-1.8164,-.615,-.4066;-2.7894,-2.5012,1.1136;-2.7092,-.4414,-.8489;2.2052,-.5814,-.4484;1.4912,1.0102,-.8231;1.8268,.5625,.8709;-3.7806,-2.1223,.4744;-3.0831,-2.1,2.7048;-2.0689,-2.6801,3.7014;-3.0627,-.5669,2.8583;-4.4892,-2.551,3.1357;-2.1252,-3.7716,3.7429;-1.0378,-2.4119,3.4404;-2.2532,-2.3047,4.7182;-3.736,-.0896,2.1363;-3.389,-.2661,3.8634;-2.0614,-.1477,2.7071;-4.7173,-2.198,4.1519;-5.2504,-2.1443,2.4619;-4.5978,-3.6366,3.1371;-2.4709,-4.0684,.6468;-2.5526,-4.1393,-.8892;-1.0786,-4.5915,1.0444;-3.5113,-5.0517,1.2012;-3.5481,-3.8529,-1.2433;-1.8259,-3.4698,-1.3661;-2.3444,-5.1552,-1.254;-.9088,-4.5474,2.1231;-.9554,-5.6392,.7362;-.2778,-4.0262,.5547;-3.3898,-6.0457,.7471;-3.4122,-5.177,2.2834;-4.5316,-4.7122,.9955; MeQHBtBu-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 10 11 12 3 4 5 7 8 6 7 9 13 14 27 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4568 1.0891 1.0869 1.089 1.076 1.3844 1.3558 1.3572 1.6255 1.3041 1.3145 1.0113 1.2388 1.6671 1.6659 1.5357 1.5409 1.5383 1.0938 1.0969 1.0994 1.0966 1.0987 1.096 1.0997 1.0949 1.091 1.5397 1.5396 1.5351 1.0948 1.0972 1.0993 1.0929 1.099 1.0957 1.0995 1.0939 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 27 14 27 27 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.2619 107.8763 109.1051 110.161 110.2389 110.1506 131.1569 121.5371 107.3041 101.0947 136.9985 121.888 127.7129 119.859 112.4274 102.9895 116.1839 124.7606 119.0544 103.2958 108.6526 108.1589 106.1341 107.2226 121.8394 114.338 109.4033 110.9693 107.605 108.1278 106.017 111.5691 111.9699 111.1308 107.5371 107.2779 107.105 111.059 111.0714 112.2669 107.5099 107.6762 107.0266 110.7557 110.7428 112.5281 107.7729 107.3091 107.5273 108.222 114.8429 111.8299 106.8537 107.1467 107.5748 111.0302 111.7384 111.3185 107.5797 107.8589 107.11 112.4394 110.661 111.7297 107.3272 107.8615 106.5368 110.7957 111.6697 111.412 107.157 107.8035 107.8065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 4 13 13 13 27 27 27 4 4 4 13 13 13 14 14 14 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 27 13 14 27 7 7 4 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 62.5875 -117.0905 -177.6552 2.6668 -57.9998 122.3222 179.6634 1.318 0.1742 -178.1712 0.5544 -179.7477 -179.8969 -0.1989 -0.1109 -179.7346 178.56 -1.0637 177.9134 65.5091 -68.6525 -0.1742 -112.5785 113.2599 179.8489 0.1244 -0.0026 179.6438 -78.5656 42.1821 158.8151 170.927 -68.3254 48.3077 48.076 168.8237 -74.5433 -65.2731 53.9871 176.9368 45.5243 164.7846 -72.2658 167.8652 -72.8745 50.0751 -65.8686 54.7192 174.4504 172.3916 -67.0206 52.7106 58.282 178.8697 -61.3991 52.5748 172.1696 -68.0388 177.3369 -63.0683 56.7232 -67.1511 52.4437 172.2352 -174.4009 -54.8904 65.4894 59.4513 178.9619 -60.6583 -55.7047 63.8058 -175.8144 -60.1339 59.9758 179.6851 175.6792 -64.2111 55.4982 60.6143 -179.276 -59.5667 57.9428 177.9497 -63.5115 177.963 -62.0301 56.5088 -67.2602 52.7467 171.2856 170.2343 -70.3959 50.2189 51.8023 171.1721 -68.2131 -62.7796 56.5902 177.205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00173 0.00229 0.00320 0.00383 0.00401 0.00417 0.00518 0.00678 0.00835 0.01074 0.01156 0.01584 0.01871 0.03135 0.03513 0.03744 0.04239 0.04455 0.04472 0.04521 0.04536 0.04566 0.04580 0.04609 0.04634 0.04664 0.04682 0.04697 0.04710 0.04736 0.04955 0.05190 0.05377 0.05481 0.05533 0.06008 0.06025 0.06308 0.10160 0.10552 0.11199 0.11531 0.11554 0.11616 0.11675 0.12000 0.12061 0.12234 0.12431 0.13186 0.13519 0.13575 0.13655 0.13991 0.14151 0.14193 0.14386 0.14937 0.15088 0.15278 0.15344 0.15815 0.16445 0.16730 0.16862 0.17696 0.18068 0.18394 0.19457 0.20180 0.22536 0.25223 0.26608 0.27050 0.27281 0.27598 0.27771 0.28238 0.30215 0.30977 0.31657 0.32293 0.32326 0.32411 0.32433 0.32629 0.32743 0.33047 0.33079 0.33256 0.33530 0.33657 0.33817 0.33887 0.33979 0.34183 0.34233 0.34540 0.34918 0.34935 0.35529 0.36012 0.37909 0.38042 0.38622 0.40803 0.47387 0.49189 0.50409 0.59353 Angle between quadratic step and forces= 85.13 degrees. 1 2 3 0.00160607 0.00000488 0.00000000 0.00000469 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.75287 2.05803 2.05402 2.05785 2.03326 2.61607 2.56216 2.56478 3.07177 2.46434 2.48401 1.91105 2.34108 3.15043 3.14814 2.90202 2.91183 2.90688 2.06700 2.07279 2.07761 2.07220 2.07620 2.07110 2.07806 2.06903 2.06178 2.90969 2.90945 2.90096 2.06883 2.07340 2.07740 2.06525 2.07686 2.07057 2.07772 2.06726 2.06894 1.90698 1.88280 1.90424 1.92267 1.92403 1.92249 2.28912 2.12122 1.87281 1.76444 2.39107 2.12735 2.22901 2.09193 1.96223 1.79751 2.02779 2.17748 2.07789 1.80285 1.89635 1.88773 1.85239 1.87139 2.12650 1.99557 1.90945 1.93678 1.87806 1.88719 1.85035 1.94725 1.95424 1.93960 1.87688 1.87235 1.86933 1.93835 1.93856 1.95943 1.87640 1.87930 1.86797 1.93305 1.93283 1.96399 1.88099 1.87290 1.87671 1.88883 2.00439 1.95180 1.86495 1.87006 1.87753 1.93784 1.95020 1.94287 1.87762 1.88249 1.86942 1.96244 1.93140 1.95005 1.87321 1.88254 1.85942 1.93375 1.94900 1.94451 1.87024 1.88153 1.88158 1.09236 -2.04362 -3.10067 0.04654 -1.01229 2.13492 3.13572 0.02300 0.00304 -3.10967 0.00968 -3.13719 -3.13979 -0.00347 -0.00194 -3.13696 3.11646 -0.01856 3.10517 1.14335 -1.19821 -0.00304 -1.96486 1.97676 3.13896 0.00217 -0.00004 3.13538 -1.37123 0.73622 2.77185 2.98324 -1.19250 0.84313 0.83909 2.94653 -1.30103 -1.13923 0.94225 3.08813 0.79455 2.87603 -1.26128 2.92980 -1.27190 0.87398 -1.14962 0.95503 3.04473 3.00880 -1.16973 0.91997 1.01721 3.12187 -1.07162 0.91760 3.00493 -1.18750 3.09511 -1.10075 0.99001 -1.17201 0.91532 3.00607 -3.04387 -0.95802 1.14301 1.03762 3.12347 -1.05869 -0.97223 1.11362 -3.06854 -1.04953 1.04678 3.13610 3.06618 -1.12070 0.96863 1.05792 -3.12896 -1.03963 1.01129 3.10581 -1.10848 3.10604 -1.08263 0.98626 -1.17391 0.92060 2.98950 2.97115 -1.22864 0.87648 0.90412 2.98752 -1.19054 -1.09571 0.98769 3.09281 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 7.39D+01 2.03D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 6.33D+00 4.06D-01. 117 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.42D-01 4.34D-02. 117 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.39D-03 5.07D-03. 117 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.04D-05 4.11D-04. 117 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 6.34D-08 2.05D-05. 114 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.78D-10 1.42D-06. 30 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 1.97D-12 1.24D-07. 3 vectors produced by pass 8 Test12= 2.55D-14 1.00D-09 XBig12= 9.38D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 849 with 120 vectors. Isotropic polarizability for W= 0.000000 194.75 Bohr**3. 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1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88490 0.17934 0.22531 0.23512 0.74116 0.45235 0.53719 0.55557 0.50083 0.14353 0.31817 0.34860 0.06367 -0.01586 0.01465 0.01091 0.01100 0.00785 0.00972 0.01202 0.01596 1.10437 0.88459 0.23958 0.19783 0.20555 0.75587 0.52963 0.47140 0.48560 0.47417 0.20807 0.22656 0.26741 -0.08637 0.03014 0.09149 0.03728 0.01019 0.01780 0.01246 0.01586 0.01510 0.26896 0.47157 0.00923 -0.08708 0.00785 0.00786 0.01036 1.10477 0.88427 0.24238 0.19245 0.17553 0.78559 0.54781 0.45821 0.42626 0.53069 0.16599 0.20734 0.20346 0.79108 -0.06932 0.16039 0.16746 0.01713 0.01191 0.01653 0.02306 0.01269 1.09540 0.89594 0.25555 0.26816 0.26449 0.87182 0.59297 0.61308 0.60649 0.60760 0.29451 0.39368 0.38674 -0.29389 -0.05076 -0.08942 -0.08488 0.01248 0.01249 0.00613 0.01218 0.01289 1.09588 0.89541 0.20700 0.26867 0.26274 0.92834 0.50111 0.60636 0.59536 0.82408 0.12378 0.33907 0.33510 -0.19612 0.04619 0.07711 0.05004 0.00918 0.01637 0.00801 0.00798 0.01787 1.09536 0.89582 0.25496 0.26575 0.27433 0.86877 0.59232 0.60955 0.62526 0.62635 0.30487 0.37074 0.41353 -0.45294 0.16542 0.01184 -0.01180 0.00789 0.01134 0.00505 0.01152 0.01100 1.13196 0.85483 0.15403 0.16511 0.16991 0.58825 0.35763 0.37108 0.37851 0.17165 0.11370 0.09617 0.13139 -0.30126 0.22021 0.00110 0.05990 0.02123 0.02131 0.02253 0.01676 0.02503 0.26361 0.38007 -0.09455 -0.02295 0.01959 0.00745 0.01066 0.27002 0.47094 0.02309 -0.00135 0.00729 0.00865 0.00608 0.26930 0.46767 0.02036 -0.00174 0.00303 0.01007 0.00898 0.26996 0.47213 0.02237 -0.00398 0.00411 0.00605 0.01188 0.26263 0.52098 0.35450 -0.06286 0.00566 0.00211 0.00303 1.10447 0.88516 0.19740 0.19624 0.22238 0.72283 0.48452 0.48287 0.53198 0.53617 0.26198 0.25946 0.35851 -0.39109 -0.15495 -0.05158 0.06820 0.01280 0.01504 0.01026 0.01867 0.01205 1.10433 0.88485 0.21271 0.21574 0.21151 0.73683 0.50388 0.50776 0.50207 0.47896 0.29678 0.33480 0.31984 0.14065 -0.00717 0.02711 0.02292 0.01657 0.00612 0.00547 0.01581 0.00419 1.10434 0.88488 0.21326 0.21237 0.21359 0.73757 0.50270 0.50586 0.50329 0.48441 0.34105 0.26097 0.35703 0.22009 0.01740 -0.00239 0.04421 0.00994 0.00706 0.01121 0.00855 0.01142 1.10432 0.88489 0.21097 0.21739 0.21240 0.73724 0.50350 0.51046 0.50267 0.47901 0.27059 0.33244 0.33128 0.14053 -0.01397 -0.01146 0.01877 0.01130 0.01220 0.00411 0.01285 0.00708 0.27368 0.47708 0.07821 -0.01223 0.00481 0.01283 0.00483 0.27394 0.48504 0.10120 0.00137 0.01128 0.00531 0.00534 0.27218 0.48071 0.08025 -0.00569 0.00489 0.00568 0.01107 0.27262 0.47930 0.06783 -0.00289 0.00770 0.00577 0.00828 0.27235 0.47984 0.07582 -0.00419 0.00556 0.00488 0.01121 0.27368 0.48636 0.07531 -0.00495 0.01137 0.00569 0.00522 0.27250 0.48380 0.08848 0.00116 0.00480 0.00570 0.01120 0.27269 0.47998 0.06538 -0.01704 0.00797 0.00591 0.00805 0.27423 0.47821 0.08493 0.02498 0.00476 0.01324 0.00516 1.10447 0.88516 0.19561 0.22261 0.19802 0.72272 0.48219 0.53176 0.48556 0.53493 0.25466 0.35595 0.26989 -0.42157 -0.13551 0.05938 -0.07897 0.01916 0.01170 0.01009 0.01233 0.01559 1.10434 0.88487 0.21478 0.21266 0.21163 0.73829 0.50615 0.50112 0.50421 0.48354 0.34944 0.34619 0.25668 0.25707 0.04036 0.01897 -0.00115 0.00948 0.01048 0.01207 0.00902 0.00700 1.10433 0.88487 0.21255 0.21210 0.21602 0.73572 0.50527 0.50142 0.50777 0.48549 0.27504 0.34574 0.33984 0.16385 0.02188 0.02734 0.00830 0.01332 0.00845 0.00387 0.01177 0.01026 1.10432 0.88491 0.21495 0.21044 0.21511 0.73674 0.50867 0.50119 0.50631 0.48004 0.30612 0.30874 0.32545 0.13410 -0.01172 0.01957 -0.01129 0.01463 0.00372 0.00699 0.01558 0.00697 0.27273 0.47863 0.06203 -0.00987 0.01127 0.00550 0.00511 0.27335 0.48647 0.07549 -0.02047 0.00830 0.00788 0.00599 0.27231 0.48147 0.08100 0.00692 0.00513 0.01133 0.00516 0.27381 0.47527 0.07940 0.01695 0.00481 0.00498 0.01293 0.27214 0.47933 0.07813 -0.00986 0.00456 0.01163 0.00547 0.27406 0.48410 0.09403 -0.00569 0.00856 0.00722 0.00662 0.27248 0.48260 0.08454 -0.00116 0.00474 0.01080 0.00614 0.27382 0.48116 0.08218 -0.00025 0.00486 0.00499 0.01272 0.27290 0.47737 0.06517 -0.00930 0.01127 0.00561 0.00497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.356310 -0.194589 0.311259 -1.055689 0.316351 -0.019530 0.043048 0.228973 0.436112 0.215278 0.222332 0.217464 -0.086056 0.216635 -0.541750 -0.648804 -0.478579 0.160787 0.116521 0.150907 0.161394 0.154520 0.147327 0.132354 0.177056 0.114487 0.264276 -0.677203 -0.595196 -0.481561 0.174603 0.162984 0.136688 0.131848 0.158593 0.131091 0.139848 0.140526 0.172006 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 27 28 29 30 C C C N N N B C C C C C C C C 0.298764 0.116669 -1.055689 0.316351 -0.019530 0.479160 0.142917 0.216635 -0.113535 -0.185564 -0.054681 0.264276 -0.202928 -0.173664 -0.029181 0.00000 199.526 15.510 196.984 -9.043 -10.627 187.738 190.698 4.898 182.568 3.215 -15.092 180.285 -9.2296 -0.0001 0.0004 0.0007 4.0380 11.1989 45.1375 56.4885 58.6610 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0339 56.4669 58.6503 69.0299 77.2042 130.6986 179.4440 209.3181 226.4112 235.4184 249.4197 263.3225 272.3712 281.7681 283.0588 311.1845 321.3821 330.2680 348.0357 370.7848 382.8839 397.9471 409.0399 412.8886 419.9833 489.7588 541.8595 683.7277 687.5122 709.5360 724.7205 768.4897 782.7198 795.5080 838.4220 867.8287 907.0420 942.2189 945.8788 949.4524 953.8267 955.0818 956.5115 1011.8159 1031.5656 1038.5110 1044.0920 1051.4582 1083.2761 1092.9159 1095.9034 1117.8852 1156.8660 1167.1096 1213.1395 1225.1042 1231.8869 1237.7908 1241.3373 1243.4934 1248.8583 1314.3902 1386.2012 1389.9095 1391.6480 1394.0474 1401.4382 1415.0136 1421.8770 1452.1278 1454.3146 1478.3062 1481.3053 1482.6681 1483.4090 1486.5269 1487.0349 1488.6892 1493.7792 1499.4187 1505.2342 1507.9974 1512.8757 1518.7282 1520.5908 1522.5756 1596.4423 2274.5696 2994.6092 2995.8610 2997.3364 2998.8950 3003.9021 3008.4743 3056.3329 3058.2104 3062.1584 3068.8356 3072.9232 3078.1810 3083.1973 3087.8906 3091.7393 3101.4360 3106.3087 3120.8965 3136.2065 3177.9683 3202.2884 3309.2428 3649.8497 4.2150 2.7359 2.4028 1.5403 1.7783 3.2537 3.5478 2.4658 1.5600 1.6108 2.2165 1.6203 1.6152 1.4685 1.7207 1.6342 1.5677 1.1781 1.1194 3.6294 2.4061 2.3749 2.3761 2.2596 2.0442 2.3553 2.3043 4.4418 4.8252 5.6557 4.0086 1.7683 3.5166 1.5490 1.4725 2.3509 2.0039 1.5891 1.7082 1.6733 1.4750 1.3999 1.2519 1.3784 1.3644 1.3994 1.9107 1.9345 1.8606 2.9925 1.3323 1.5151 1.3425 1.6074 2.6546 2.5373 2.5652 2.6029 2.1146 2.6359 2.6389 5.0809 1.2397 1.2498 1.2545 1.2810 3.2746 1.2243 1.2266 2.1511 1.5808 1.0484 1.0548 1.2297 1.5311 1.1402 1.0404 1.0526 1.0508 1.0508 1.0540 1.0547 1.0537 1.2373 1.2012 1.0517 3.5499 1.0823 1.0400 1.0416 1.0436 1.0443 1.0449 1.0459 1.0972 1.0955 1.0965 1.0912 1.0892 1.0901 1.1005 1.0324 1.0993 1.0984 1.1014 1.0961 1.0948 1.1073 1.1064 1.1012 1.0838 0.0050 0.0051 0.0049 0.0043 0.0062 0.0327 0.0673 0.0637 0.0471 0.0526 0.0812 0.0662 0.0706 0.0687 0.0812 0.0932 0.0954 0.0757 0.0799 0.2940 0.2078 0.2216 0.2342 0.2270 0.2124 0.3329 0.3986 1.2234 1.3438 1.6776 1.2405 0.6153 1.2694 0.5775 0.6098 1.0431 0.9713 0.8312 0.9005 0.8888 0.7906 0.7524 0.6749 0.8315 0.8554 0.8892 1.2272 1.2601 1.2864 2.1060 0.9427 1.1156 1.0586 1.2900 2.3019 2.2437 2.2936 2.3497 1.9198 2.4014 2.4249 5.1718 1.4035 1.4225 1.4315 1.4667 3.7893 1.4444 1.4611 2.6725 1.9700 1.3499 1.3637 1.5928 1.9851 1.4845 1.3555 1.3745 1.3815 1.3920 1.4070 1.4131 1.4209 1.6815 1.6364 1.4365 5.3306 3.2991 5.4948 5.5079 5.5239 5.5333 5.5552 5.5774 6.0385 6.0367 6.0575 6.0548 6.0597 6.0857 6.1637 5.7997 6.1912 6.2252 6.2615 6.2901 6.3447 6.5887 6.6849 7.1049 8.5065 0.8999 0.6315 1.1406 0.0785 0.4766 1.3909 1.4698 0.1948 0.2924 0.5407 1.2011 0.5914 0.2443 0.5986 1.8861 0.7822 0.8482 0.0662 0.1344 2.4679 1.4600 2.1480 3.2518 1.1326 0.1839 1.0381 0.2855 3.7060 6.6537 2.9833 3.2761 37.8787 10.1675 49.6804 30.2734 4.3734 8.0619 0.4029 1.1298 1.3501 0.1336 0.9620 0.2699 18.1370 7.7824 2.5052 9.2727 5.0402 8.6254 69.0935 45.4911 21.2854 0.0698 37.7536 0.4710 4.6075 4.1403 1.6618 97.6202 6.5833 2.0898 1.8564 2.3329 2.0916 16.4388 8.1910 48.3597 19.5139 5.5150 9.0674 5.5336 1.2381 0.4686 5.8562 18.1862 0.3880 19.1510 1.3100 4.4884 6.1407 1.1103 7.4097 18.6696 11.3176 10.5810 9.8203 37.2371 324.4632 60.0763 61.2397 45.4521 104.5656 213.1377 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