Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) 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 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s20;s23;s21;s19;s14;s16;s17;s13;s15;/rC:2.7817,1.6485,1.1689;3.0176,2.2153,2.0547;3.1158,.3617,.7811;2.0201,2.1384,.182;1.8776,1.223,-.7969;2.5192,.165,-.4442;3.9597,-.6858,1.5556;1.4045,3.4462,.0602;.7669,3.4268,-.821;.8021,3.6561,.9439;2.1697,4.2139,-.059;3.9054,-2.2072,1.2108;2.795,-2.7877,.5749;4.9825,-3.0514,1.5308;2.7555,-4.1461,.289;4.9587,-4.4061,1.226;3.8397,-4.9567,.6099;4.8619,-.1678,2.7326;4.931,-.8639,3.9494;5.6207,1.0073,2.6167;5.7024,-.3988,5.0075;6.4195,1.461,3.6597;6.4543,.7624,4.8619;7.0122,2.361,3.5373;5.6024,1.5654,1.6856;7.0681,1.1197,5.6815;5.7254,-.9468,5.9431;4.3623,-1.7803,4.0714;5.8591,-2.6351,2.0163;5.8086,-5.0335,1.4711;3.8136,-6.0161,.3778;1.9544,-2.1628,.2989;1.8831,-4.5727,-.1936; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBPh2-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBPh2/Reactant/MeQHBPh2. chk=MeQHBPh2-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBPh2 NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBPh2-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 6 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 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 1.077778 0.000000 1.384896 2.251182 0.000000 1.339405 2.123197 2.171674 0.000000 2.205173 3.227369 2.182917 1.347741 0.000000 2.207207 3.270599 1.376949 2.129644 1.286627 0.000000 2.643102 3.090794 1.552158 3.691163 3.676003 2.607350 0.000000 2.521420 2.845162 3.600354 1.450590 2.429217 3.501895 5.083147 0.000000 3.343878 3.847462 4.180802 2.058291 2.467970 3.721796 5.723248 1.087900 0.000000 2.828351 2.866661 4.028971 2.089812 3.179090 4.130679 5.403311 1.089830 1.780087 0.000000 2.909247 3.030025 4.054700 2.094826 3.094401 4.082177 5.460589 1.090454 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-0.09303 0.10689 0.00642 0.00616 0.01136 0.01579 0.02004 1.10447 0.88465 0.22286 0.23581 0.17488 0.75999 0.51022 0.52702 0.43470 0.46056 0.26732 0.18333 0.34400 -0.16531 0.02456 0.16273 -0.00944 0.00433 0.00765 0.01146 0.01840 0.01819 1.10440 0.88471 0.22229 0.23678 0.18049 0.75438 0.50927 0.52946 0.44974 0.45444 0.25233 0.17977 0.34843 0.07115 0.07324 -0.03445 0.04345 0.00436 0.00741 0.01051 0.01695 0.01865 1.10439 0.88472 0.22283 0.23482 0.18211 0.75423 0.50999 0.52621 0.45243 0.45071 0.24686 0.19653 0.33549 0.09829 0.04464 0.06943 0.00584 0.00635 0.00644 0.01004 0.01502 0.02008 1.10444 0.88469 0.22794 0.23068 0.17737 0.75885 0.51837 0.52153 0.44163 0.45331 0.18546 0.25652 0.32308 0.27297 -0.05841 0.07463 -0.00818 0.00687 0.01026 0.00673 0.02069 0.01455 1.10444 0.88469 0.19281 0.21210 0.22889 0.74853 0.47204 0.49373 0.53074 0.49590 0.33662 0.23962 0.25060 -0.27377 -0.11564 -0.12145 -0.09558 0.01181 0.01021 0.01506 0.00955 0.00961 1.10446 0.88467 0.19027 0.21269 0.23154 0.75791 0.45877 0.49441 0.52134 0.46134 0.31369 0.29476 0.18412 -0.25056 0.12747 0.02028 -0.10768 0.01792 0.01269 0.01377 0.00637 0.00914 1.10445 0.88467 0.19733 0.21279 0.22460 0.75690 0.47018 0.49364 0.51134 0.46510 0.29183 0.24035 0.27134 -0.01631 -0.15536 0.03776 0.07959 0.01306 0.00910 0.01762 0.01093 0.00924 1.10441 0.88471 0.19596 0.21646 0.22647 0.75491 0.47137 0.50101 0.51433 0.45452 0.27918 0.24247 0.25693 0.20080 0.06653 0.01214 0.08518 0.01354 0.00877 0.01601 0.01056 0.00932 1.10440 0.88471 0.19550 0.21254 0.23094 0.75465 0.47015 0.49455 0.52184 0.45392 0.31257 0.28925 0.17738 0.13185 0.03311 0.08323 0.02273 0.01755 0.01207 0.01337 0.00604 0.00918 1.10443 0.88470 0.19282 0.21718 0.22713 0.75708 0.46561 0.50201 0.51645 0.45553 0.30764 0.22641 0.23292 0.30940 0.02669 -0.03848 0.04347 0.01251 0.01262 0.01518 0.00955 0.00891 0.27249 0.49302 0.02607 -0.05694 0.00819 0.01171 0.00451 0.27361 0.48186 0.03666 -0.02642 0.00507 0.00719 0.01214 0.27245 0.49354 0.02575 -0.02665 0.00836 0.00574 0.01025 0.27244 0.49293 0.02438 -0.05587 0.00514 0.00728 0.01200 0.27319 0.48166 0.02784 -0.02457 0.00783 0.01221 0.00435 0.27340 0.48109 0.03261 -0.02293 0.01100 0.00611 0.00755 0.27252 0.49396 0.02725 -0.05276 0.01075 0.00768 0.00604 0.27253 0.49422 0.02656 -0.02800 0.00442 0.01409 0.00577 0.27282 0.47922 0.02886 -0.04765 0.01053 0.00882 0.00599 0.27249 0.49378 0.02627 -0.05195 0.01110 0.00580 0.00752 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H -0.489239 0.265679 -0.777900 0.278410 0.108374 -0.142233 0.518163 -0.366650 0.210205 0.197700 0.205073 0.102151 0.115610 -0.182384 -0.317771 -0.377454 -0.423973 0.359516 0.040633 -0.130145 -0.525555 -0.431549 -0.489769 0.240956 0.209882 0.210557 0.241718 0.217485 0.211176 0.234552 0.210398 0.241400 0.234985 -0.00000 alpha 61 62 63 64 65 66 67 68 69 70 O O O O O V V V V V -0.359507 -0.338932 -0.333521 -0.329502 -0.326537 -0.009331 0.035854 0.042374 0.044631 0.046475 2.076729 1.113836 1.191657 1.146487 1.172215 1.139605 0.187090 0.912166 0.324086 1.022012 7.658664474273D+02 -0.0881 4.0436 3.2020 5.1586 -105.8990 -85.7848 -107.8528 8.8562 13.4785 3.5609 -6.0535 14.0608 -8.0073 8.8562 13.4785 3.5609 -1258.6352 198.7260 -490.8471 -365.7525 96.8499 -104.3297 -391.4512 68.8660 -171.4881 7.3117 -11729.8664 -3589.0925 -3511.4304 1162.9147 -2428.1241 859.2413 244.8236 -2518.5199 178.8768 -2380.3881 -2275.4976 -1347.8232 123.3654 -876.2814 361.2424 GINC-IRENE3314 ZOUBRITL 2021-03-15T00:00:00.000 0 MeQHBPh2 NBO 0 1 Version=ES64L-G16RevC.01 HF=-769.0506431 RMSD=1.346e-09 Dipole=-0.0346592,1.5908843,1.2597582 Quadrupole=-4.500625,10.453823,-5.953198,6.5843644,10.0209372,2.6474564 PG=C01 [X(C15H14B1N3)] 0 2.7816768973 1.6484859773 1.1688953072 0 3.0175602691 2.2153255421 2.0547040254 0 3.1158228733 0.3616801864 0.7810619214 0 2.0201110702 2.1383821552 0.1819681923 0 1.8775736357 1.2230123278 -0.7969020999 0 2.5191736068 0.1650076715 -0.4442212753 0 3.9596611082 -0.6857749117 1.5556379594 0 1.4045212182 3.4462198652 0.0602233396 0 0.7669244682 3.4268167869 -0.8210376746 0 0.8021479689 3.656070982 0.9438738666 0 2.1697087968 4.2139164564 -0.0590205631 0 3.9053704137 -2.2071701673 1.2108446726 0 2.7950146201 -2.7877098906 0.5749368197 0 4.9825104639 -3.0513648982 1.5308415086 0 2.7554914365 -4.1460880133 0.2889717942 0 4.9586929057 -4.4060888533 1.2259841292 0 3.8396844449 -4.9567469597 0.6099016063 0 4.8619220068 -0.1677568923 2.7325506999 0 4.9310224593 -0.8638738882 3.9494225185 0 5.6206623253 1.007329072 2.6166652005 0 5.7023713176 -0.3987871015 5.0074927233 0 6.4195017792 1.4609711422 3.6597365172 0 6.4542527319 0.7624369949 4.8618917465 0 7.0122428003 2.3610121255 3.5372866365 0 5.6024133918 1.5653865912 1.685647782 0 7.0681105299 1.1197299086 5.6815378579 0 5.725406306 -0.9467594668 5.9431425211 0 4.3623238047 -1.7802715442 4.0714015948 0 5.8591230268 -2.6351258329 2.0163418893 0 5.8086161553 -5.033518196 1.4711342272 0 3.8135602992 -6.016117885 0.377754932 0 1.954362292 -2.1628480852 0.2988995843 0 1.8830513961 -4.5727105789 -0.1936495007 Gaussian 16 GINC-IRENE3552 ZOUBRITL MeQHBPh2 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=10) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) 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 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s20;s23;s21;s19;s14;s16;s17;s13;s15;/rC:2.798,1.6533,1.1662;3.0579,2.2243,2.0441;3.1138,.3591,.7799;2.0185,2.1427,.1903;1.8446,1.2192,-.7815;2.4881,.1574,-.4325;3.9612,-.6896,1.552;1.4046,3.4507,.071;.7944,3.4422,-.8309;.774,3.6496,.9391;2.1712,4.2232,-.0128;3.9043,-2.2129,1.2091;2.8039,-2.7892,.5471;4.9694,-3.0658,1.555;2.7625,-4.1493,.2609;4.9432,-4.4233,1.254;3.8341,-4.9683,.6112;4.8672,-.1684,2.7263;4.9492,-.8685,3.9427;5.6136,1.0176,2.6131;5.7207,-.3988,5.0013;6.4095,1.4792,3.6573;6.4575,.7747,4.858;6.9899,2.389,3.5368;5.5842,1.5788,1.6827;7.0698,1.1371,5.6783;5.7541,-.9515,5.9353;4.3906,-1.7929,4.0616;5.8383,-2.6528,2.0595;5.7836,-5.0565,1.5218;3.8058,-6.0293,.381;1.9749,-2.1566,.2487;1.898,-4.5714,-.2424; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBPh2_refine.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBPh2/Reactant/MeQHBPh2. chk=MeQHBPh2.chk # opt=(CalcFC,maxstep=10) freq wb97xd/genecp scrf=(solvent=toluene,pcm 1/6=300,8=10,10=4,18=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=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=10,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBPh2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBPh2.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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 32 16 29 17 33 17 30 31 19 20 21 28 22 25 23 27 23 24 26 1.079 1.387 1.3415 1.3791 1.5537 1.3518 1.4499 1.2897 1.5624 1.5721 1.0889 1.0912 1.0916 1.4075 1.4077 1.3905 1.0846 1.3908 1.0863 1.3935 1.0857 1.393 1.0858 1.0861 1.4059 1.4059 1.3915 1.0867 1.3917 1.087 1.3931 1.0858 1.393 1.0859 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 32 32 16 29 29 17 33 33 17 30 30 16 31 31 19 20 20 21 28 28 22 25 25 23 27 27 23 24 24 22 26 26 131.7286 122.5981 105.6662 106.1456 127.9902 125.8414 110.394 129.4227 120.1807 107.6833 110.1084 121.9465 117.498 120.5423 107.359 110.0987 110.3297 109.6616 109.6031 109.753 122.0662 120.6101 117.3235 121.3729 119.2132 119.4126 121.6007 119.2786 119.1171 120.0141 119.9594 120.0249 119.7821 120.0891 120.1286 119.8952 120.0557 120.0489 120.9868 121.7043 117.3049 121.501 119.2287 119.2682 121.5378 119.3464 119.1059 119.9551 119.9812 120.0619 119.9117 120.023 120.0651 119.7681 120.1127 120.1189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 32 32 12 12 29 29 13 13 33 33 14 14 30 30 7 7 20 20 7 7 19 19 18 18 28 28 18 18 25 25 19 19 27 27 20 20 24 24 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 32 15 32 16 29 16 29 17 33 17 33 17 30 17 30 16 31 16 31 15 31 15 31 21 28 21 28 22 25 22 25 23 27 23 27 23 24 23 24 22 26 22 26 21 26 21 26 179.1262 0.7967 0.1089 -178.2206 -179.5121 1.0853 -0.3827 -179.7852 0.2126 178.5886 162.2248 -16.4581 -15.7956 165.5215 0.5249 179.991 -176.3679 -57.0427 64.2468 4.28 123.6051 -115.1054 -0.4459 -22.4429 157.4215 156.2006 -23.935 137.4488 -41.8119 -41.2536 139.4857 -179.3468 1.076 0.7846 -178.7926 -179.6809 -0.3745 0.1898 179.4962 -1.0411 179.4213 178.5353 -1.0023 -0.9033 179.2775 179.7893 -0.03 0.3067 -179.5159 179.8439 0.0213 0.6492 -179.5282 -179.5317 0.291 -178.3246 1.1397 0.9676 -179.5681 179.686 -1.4685 0.3992 179.2447 -1.4438 179.0533 179.0922 -0.4107 -1.2852 178.8975 179.8666 0.0493 0.5332 -179.2626 -179.9643 0.2399 0.8066 -179.3976 -179.3762 0.4196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00402 0.00705 0.00906 0.01065 0.01180 0.01205 0.01604 0.01720 0.01765 0.01792 0.01808 0.02036 0.02247 0.02294 0.02343 0.02459 0.02565 0.02650 0.02712 0.02739 0.02787 0.02839 0.02871 0.02886 0.02898 0.05505 0.05999 0.06027 0.06356 0.09895 0.10942 0.10946 0.11536 0.11598 0.11894 0.12098 0.12282 0.12311 0.12406 0.12845 0.12926 0.13386 0.14449 0.14695 0.14986 0.18003 0.19068 0.19249 0.19290 0.19320 0.19361 0.19436 0.19594 0.20149 0.21451 0.22223 0.26645 0.26802 0.26829 0.28893 0.29475 0.31322 0.34171 0.34338 0.34996 0.35432 0.35571 0.35656 0.35717 0.35755 0.35770 0.35811 0.35942 0.35965 0.36091 0.37042 0.37489 0.38359 0.41037 0.41451 0.41533 0.41749 0.42194 0.43453 0.46540 0.46704 0.47155 0.47304 0.50841 0.51324 0.54256 0.58522 -3.01158279e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.03671 2.61707 2.53111 2.60206 2.93315 2.54686 2.74122 2.43137 2.94971 2.96846 2.05583 2.05948 2.06066 2.65525 2.65592 2.62429 2.04697 2.62446 2.05052 2.62912 2.04936 2.62866 2.04940 2.05002 2.65245 2.65232 2.62583 2.05110 2.62661 2.05151 2.62867 2.04950 2.62824 2.04964 2.04955 2.29968 2.13847 1.84491 1.85185 2.23758 2.19352 1.92505 2.25608 2.10193 1.88249 1.92042 2.12776 2.05286 2.10238 1.87614 1.91784 1.92423 1.91378 1.91265 1.91873 2.12959 2.10424 2.04936 2.11744 2.08320 2.08254 2.12092 2.08359 2.07860 2.09470 2.09363 2.09481 2.09113 2.09588 2.09617 2.09254 2.09541 2.09523 2.11096 2.12320 2.04900 2.11938 2.08330 2.08045 2.11997 2.08529 2.07769 2.09412 2.09393 2.09509 2.09335 2.09462 2.09521 2.09006 2.09651 2.09660 3.12724 0.00834 0.00260 -3.11629 -3.13488 0.02408 -0.00829 -3.13251 0.00419 3.12382 2.81685 -0.30385 -0.29790 2.86459 0.01113 3.13712 -3.02410 -0.94240 1.17512 0.13638 2.21808 -1.94758 -0.00926 -0.42105 2.71968 2.69907 -0.44340 2.39094 -0.74279 -0.73008 2.41939 -3.12826 0.01722 0.01418 -3.12353 -3.13469 -0.00639 0.00607 3.13437 -0.02133 3.13095 3.11638 -0.01452 -0.01908 3.12669 3.13577 -0.00165 0.00798 -3.13085 3.13888 0.00005 0.01191 -3.13245 -3.13386 0.00497 -3.11614 0.01467 0.01791 -3.13447 -3.13967 -0.02151 0.00952 3.12768 -0.02849 3.12357 3.12387 -0.00726 -0.02632 3.11929 3.13861 0.00104 0.01129 -3.12639 -3.14078 0.00473 0.01564 -3.12986 -3.12996 0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -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 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00019 -0.00001 0.00017 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00005 0.00001 -0.00015 0.00106 0.00104 0.00105 0.00125 0.00124 0.00125 -0.00001 -0.00006 -0.00005 -0.00006 -0.00006 0.00009 0.00010 0.00009 0.00010 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00000 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00004 -0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 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 -0.00001 0.00002 0.00001 0.00003 -0.00000 0.00017 -0.00001 0.00016 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00002 -0.00014 0.00106 0.00105 0.00106 0.00125 0.00124 0.00124 -0.00001 -0.00008 -0.00007 -0.00010 -0.00009 0.00006 0.00008 0.00008 0.00010 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -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 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 2.03670 2.61707 2.53111 2.60206 2.93315 2.54686 2.74122 2.43137 2.94971 2.96846 2.05583 2.05947 2.06066 2.65524 2.65592 2.62429 2.04697 2.62446 2.05052 2.62912 2.04936 2.62866 2.04940 2.05002 2.65244 2.65232 2.62583 2.05110 2.62660 2.05151 2.62867 2.04950 2.62824 2.04964 2.04955 2.29968 2.13847 1.84491 1.85185 2.23759 2.19351 1.92504 2.25608 2.10193 1.88250 1.92042 2.12774 2.05287 2.10238 1.87615 1.91781 1.92425 1.91378 1.91265 1.91874 2.12958 2.10425 2.04936 2.11744 2.08320 2.08253 2.12092 2.08360 2.07859 2.09470 2.09363 2.09481 2.09113 2.09588 2.09617 2.09254 2.09541 2.09523 2.11094 2.12322 2.04900 2.11939 2.08330 2.08045 2.11997 2.08530 2.07768 2.09412 2.09393 2.09509 2.09335 2.09462 2.09521 2.09006 2.09651 2.09660 3.12723 0.00836 0.00261 -3.11626 -3.13488 0.02425 -0.00830 -3.13235 0.00419 3.12380 2.81682 -0.30385 -0.29789 2.86462 0.01114 3.13698 -3.02304 -0.94135 1.17618 0.13763 2.21932 -1.94634 -0.00928 -0.42112 2.71961 2.69897 -0.44348 2.39100 -0.74271 -0.72999 2.41948 -3.12825 0.01723 0.01418 -3.12353 -3.13470 -0.00641 0.00607 3.13436 -0.02133 3.13095 3.11638 -0.01452 -0.01909 3.12668 3.13577 -0.00164 0.00798 -3.13085 3.13888 0.00005 0.01191 -3.13245 -3.13386 0.00497 -3.11612 0.01470 0.01792 -3.13445 -3.13969 -0.02155 0.00952 3.12765 -0.02849 3.12357 3.12386 -0.00726 -0.02631 3.11929 3.13863 0.00105 0.01128 -3.12639 -3.14078 0.00473 0.01565 -3.12987 -3.12996 0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002455 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.090808e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 32 16 29 17 33 17 30 31 19 20 21 28 22 25 23 27 23 24 26 1.0778 1.3849 1.3394 1.3769 1.5522 1.3477 1.4506 1.2866 1.5609 1.5708 1.0879 1.0898 1.0905 1.4051 1.4055 1.3887 1.0832 1.3888 1.0851 1.3913 1.0845 1.391 1.0845 1.0848 1.4036 1.4035 1.3895 1.0854 1.3899 1.0856 1.391 1.0845 1.3908 1.0846 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 32 32 16 29 29 17 33 33 17 30 30 16 31 31 19 20 20 21 28 28 22 25 25 23 27 27 23 24 24 22 26 26 131.7622 122.5255 105.7053 106.103 128.2038 125.6794 110.297 129.2641 120.4317 107.8589 110.0321 121.9115 117.6203 120.4573 107.495 109.8839 110.2504 109.6517 109.5869 109.9352 122.0162 120.5638 117.4199 121.3206 119.3584 119.3206 121.5199 119.381 119.0948 120.0177 119.956 120.0235 119.8127 120.0851 120.1018 119.8939 120.0579 120.048 120.9489 121.6505 117.3992 121.4318 119.3644 119.201 121.4652 119.4784 119.043 119.9841 119.9732 120.0399 119.9399 120.013 120.0467 119.7519 120.1214 120.1263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 32 32 12 12 29 29 13 13 33 33 14 14 30 30 7 7 20 20 7 7 19 19 18 18 28 28 18 18 25 25 19 19 27 27 20 20 24 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 32 15 32 16 29 16 29 17 33 17 33 17 30 17 30 16 31 16 31 15 31 15 31 21 28 21 28 22 25 22 25 23 27 23 27 23 24 23 24 22 26 22 26 21 26 21 179.1775 0.4781 0.149 -178.5505 -179.6155 1.3796 -0.4749 -179.4798 0.24 178.9819 161.3935 -17.4091 -17.0682 164.1292 0.6375 179.7439 -173.2683 -53.9956 67.3294 7.8142 127.0869 -111.5881 -0.5308 -24.1241 155.826 154.6451 -25.4048 136.9907 -42.5585 -41.8302 138.6206 -179.2362 0.9864 0.8122 -178.9652 -179.6046 -0.3663 0.3478 179.5861 -1.2219 179.3904 178.5556 -0.8321 -1.0933 179.1459 179.6663 -0.0945 0.4571 -179.3845 179.8444 0.0028 0.6821 -179.4763 -179.5571 0.2845 -178.5414 0.8405 1.0263 -179.5918 -179.8899 -1.2326 0.5457 179.2029 -1.6323 178.9672 178.9848 -0.4157 -1.5078 178.7223 179.8292 0.0593 0.6467 -179.1289 -179.9532 0.2712 0.8964 -179.328 -179.3338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 6 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 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 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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|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88457 0.18911 0.23462 0.21448 0.76237 0.46001 0.52547 0.48648 0.45709 0.25962 0.19043 0.20668 0.18615 0.08930 0.11439 0.04512 0.01390 0.01271 0.02364 0.01482 0.01134 0.26835 0.47292 0.01746 -0.05270 0.00620 0.00690 0.01254 1.10447 0.88462 0.19927 0.22935 0.20347 0.75514 0.49015 0.52740 0.48774 0.51358 0.33336 0.23575 0.17711 0.04578 0.10428 0.27409 0.12735 0.01810 0.01513 0.01654 0.01244 0.01101 1.09539 0.89597 0.27739 0.25475 0.25704 0.86884 0.62922 0.59245 0.59415 0.61455 0.45849 0.32836 0.32561 -0.25887 -0.08051 -0.08740 -0.09441 0.01173 0.00766 0.01411 0.00878 0.00887 1.09598 0.89538 0.25014 0.21362 0.26626 0.93719 0.56959 0.51170 0.60406 0.80886 0.37668 0.15798 0.31211 -0.31779 0.04140 0.05458 0.05161 0.00970 0.00788 0.01958 0.00964 0.01215 1.09582 0.89547 0.21372 0.27523 0.25767 0.91554 0.50409 0.61374 0.58718 0.79881 0.33533 0.33413 0.32450 0.07982 -0.04141 -0.05283 -0.03321 0.01114 0.00574 0.00962 0.01035 0.01097 1.13267 0.85378 0.11331 0.21136 0.13974 0.66497 0.25663 0.43043 0.30411 0.24423 0.02628 -0.01052 -0.00356 -0.02314 -0.02610 0.06127 -0.00730 0.01728 0.01406 0.03030 0.02420 0.02404 1.10433 0.88495 0.22074 0.18528 0.23348 0.73894 0.52782 0.46365 0.55142 0.48880 0.30715 0.15917 0.34969 0.08831 0.01043 -0.00902 0.00614 0.01120 0.01113 0.00536 0.01166 0.01912 0.26943 0.46682 0.02834 0.00290 0.00753 0.00321 0.01121 0.27070 0.47723 0.03627 -0.00604 0.00797 0.00370 0.01020 0.27083 0.47654 0.03453 -0.00700 0.00839 0.00821 0.00523 1.10444 0.88473 0.21629 0.23786 0.17867 0.74888 0.50352 0.55160 0.44694 0.48927 0.22015 0.24767 0.35519 -0.25613 -0.14124 0.01357 0.07074 0.00656 0.00948 0.00800 0.01628 0.01566 1.10449 0.88464 0.22183 0.23644 0.17373 0.76167 0.50992 0.52933 0.43254 0.46046 0.26351 0.19827 0.31063 -0.27875 0.02306 -0.08600 0.09823 0.00651 0.00622 0.01155 0.01541 0.01970 1.10448 0.88466 0.22119 0.23556 0.17568 0.76018 0.50795 0.52704 0.43574 0.46174 0.27050 0.18410 0.34385 -0.17169 0.02644 0.14725 -0.00692 0.00440 0.00769 0.01160 0.01811 0.01791 1.10441 0.88472 0.22060 0.23639 0.18147 0.75449 0.50719 0.52935 0.45112 0.45562 0.25554 0.17925 0.34674 0.06310 0.07033 -0.03515 0.04475 0.00447 0.00743 0.01068 0.01667 0.01833 1.10440 0.88473 0.22123 0.23441 0.18305 0.75429 0.50802 0.52605 0.45379 0.45216 0.24989 0.19726 0.33303 0.09718 0.04303 0.06877 0.01023 0.00645 0.00647 0.01024 0.01472 0.01974 1.10445 0.88470 0.22592 0.23045 0.17841 0.75910 0.51572 0.52159 0.44313 0.45427 0.18981 0.25691 0.31971 0.26671 -0.06065 0.07512 -0.00742 0.00720 0.01007 0.00694 0.02034 0.01425 1.10445 0.88470 0.19212 0.21234 0.22812 0.74862 0.47110 0.49449 0.52986 0.49865 0.33715 0.23688 0.25139 -0.28166 -0.10489 -0.12885 -0.09539 0.01172 0.01001 0.01502 0.00952 0.00962 1.10446 0.88468 0.18950 0.21315 0.23073 0.75804 0.45762 0.49530 0.52055 0.46315 0.31498 0.29589 0.18619 -0.24135 0.12412 0.01922 -0.11785 0.01780 0.01253 0.01371 0.00649 0.00904 1.10446 0.88468 0.19634 0.21324 0.22405 0.75698 0.46876 0.49463 0.51074 0.46690 0.29448 0.23983 0.27343 -0.02448 -0.14969 0.03641 0.08051 0.01295 0.00889 0.01768 0.01086 0.00926 1.10441 0.88472 0.19506 0.21689 0.22583 0.75500 0.47023 0.50193 0.51373 0.45618 0.28173 0.24024 0.25765 0.20723 0.06690 0.01456 0.08455 0.01338 0.00859 0.01607 0.01051 0.00934 1.10441 0.88472 0.19463 0.21308 0.23017 0.75473 0.46900 0.49557 0.52118 0.45542 0.31356 0.28783 0.17862 0.13776 0.03181 0.08523 0.02245 0.01743 0.01190 0.01336 0.00616 0.00907 1.10443 0.88471 0.19184 0.21766 0.22644 0.75726 0.46422 0.50303 0.51582 0.45629 0.30990 0.22441 0.23431 0.30106 0.02640 -0.03819 0.04391 0.01241 0.01233 0.01525 0.00950 0.00897 0.27204 0.49299 0.02624 -0.05625 0.00806 0.01181 0.00449 0.27324 0.48118 0.03679 -0.02739 0.00507 0.00717 0.01210 0.27202 0.49347 0.02551 -0.02737 0.00833 0.00573 0.01024 0.27199 0.49290 0.02445 -0.05557 0.00513 0.00728 0.01195 0.27281 0.48073 0.02742 -0.02440 0.00771 0.01230 0.00432 0.27302 0.48036 0.03264 -0.02265 0.01088 0.00607 0.00768 0.27207 0.49393 0.02737 -0.05264 0.01061 0.00771 0.00610 0.27210 0.49418 0.02648 -0.02820 0.00442 0.01409 0.00571 0.27215 0.47780 0.02894 -0.04689 0.01036 0.00902 0.00608 0.27205 0.49374 0.02627 -0.05182 0.01098 0.00574 0.00765 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H -0.486747 0.268329 -0.766126 0.277826 0.111693 -0.151432 0.521925 -0.369738 0.210559 0.199973 0.203265 0.071862 0.096604 -0.167462 -0.307494 -0.379168 -0.416727 0.365023 0.042055 -0.130925 -0.534735 -0.438087 -0.481969 0.240610 0.211844 0.212077 0.241879 0.219102 0.211984 0.234851 0.211214 0.242541 0.235393 -0.00000 0.0069 4.0588 3.1787 5.1553 -105.7880 -85.6012 -107.6329 8.9643 13.6447 3.5576 -6.1140 14.0729 -7.9589 8.9643 13.6447 3.5576 -1260.3620 198.7818 -491.0017 -364.2907 97.7169 -102.7156 -389.4843 68.6659 -170.6378 6.7425 -11755.7287 -3603.7759 -3506.7008 1168.4338 -2423.8089 858.2374 241.2294 -2517.5280 175.4076 -2378.6675 -2261.9614 -1346.7780 118.5220 -870.0073 359.0181 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 1.09D-01 6.71D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 7.09D-03 1.74D-02. 96 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 2.21D-04 3.80D-03. 96 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 3.22D-06 2.42D-04. 96 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 3.75D-08 1.64D-05. 96 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 3.26D-10 1.71D-06. 96 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 2.51D-12 1.28D-07. 59 vectors produced by pass 7 Test12= 2.91D-14 1.00D-09 XBig12= 1.61D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 731 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 208.798 3.064 261.513 45.264 5.844 216.913 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 6 1 6 7 7 7 5 6 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001262700 -0.000802571 -0.002289326 -0.000401799 -0.000396579 -0.000827969 -0.001136852 0.001185420 -0.000718635 0.000598350 -0.002267703 -0.000759281 0.003205819 -0.001189632 0.004375403 -0.000777774 0.003111203 0.000461818 -0.000004457 -0.000223702 -0.000284072 -0.000413203 0.001210779 0.000253362 0.000337264 0.000156696 0.000622085 0.000357872 -0.000378857 -0.000611548 -0.000387017 -0.000722638 -0.000093210 0.000031351 -0.001664930 -0.000373007 0.000570571 -0.000181015 0.000300315 -0.000577953 -0.000138229 -0.000348937 0.000951730 0.000260694 0.000708988 -0.000898394 0.000761474 -0.000331035 -0.000056506 0.001031544 0.000162189 0.001015226 0.000691249 0.001467488 0.000320742 0.000661514 -0.000338724 -0.000252748 -0.000547844 0.000519091 -0.000082147 0.000723951 -0.001063572 -0.000519139 -0.001131174 0.000172037 -0.000587327 -0.000342144 -0.000777321 -0.000446019 -0.000769062 0.000102530 0.000330411 -0.000412044 0.000875244 -0.000491332 -0.000292692 -0.000672909 -0.000025154 0.000471888 -0.000768101 0.000447075 0.000833136 0.000167216 -0.000594981 -0.000552297 -0.000543066 -0.000695233 0.000524193 -0.000244862 0.000031635 0.000878079 0.000180326 0.000671224 -0.000848659 0.000300612 0.000741466 0.000359950 0.000376868 0.004375403 0.000948004 9 -769.050643129 PT269708.900S 2021-03-10T12:16:23.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 C C N N N B C C C C C C C C C C C C C -0.218417 -0.766126 0.277826 0.111693 -0.151432 0.521925 0.244059 0.071862 0.339146 0.044522 -0.072102 -0.144316 -0.205513 0.365023 0.261156 0.080919 -0.292855 -0.197477 -0.269892 -0.00000 -10.29592 -10.29568 -10.29441 -10.29322 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0|6D+1|6D-1|6D+2|6D-2|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88457 0.18929 0.23447 0.21578 0.76218 0.46061 0.52485 0.48759 0.45647 0.26112 0.19123 0.20278 0.18762 0.08651 0.11794 0.04499 0.01424 0.01281 0.02396 0.01473 0.01105 0.26884 0.47346 0.01797 -0.05159 0.00609 0.00691 0.01264 1.10446 0.88461 0.19928 0.22954 0.20458 0.75510 0.49023 0.52738 0.48889 0.51159 0.33705 0.23596 0.17220 0.04120 0.11329 0.28301 0.12590 0.01856 0.01527 0.01681 0.01216 0.01084 1.09538 0.89597 0.27813 0.25520 0.25678 0.86872 0.63064 0.59322 0.59344 0.61260 0.46140 0.32851 0.31955 -0.25756 -0.08213 -0.08668 -0.09314 0.01188 0.00794 0.01435 0.00866 0.00873 1.09596 0.89539 0.24912 0.21456 0.26829 0.93576 0.56784 0.51312 0.60772 0.80720 0.37617 0.15908 0.30868 -0.31464 0.04382 0.05207 0.05203 0.00989 0.00806 0.01987 0.00973 0.01192 1.09581 0.89546 0.21365 0.27486 0.25916 0.91515 0.50386 0.61300 0.58990 0.79798 0.33728 0.33133 0.32067 0.07670 -0.04146 -0.05485 -0.03448 0.01139 0.00578 0.00970 0.01037 0.01097 1.13267 0.85376 0.11287 0.21181 0.14065 0.66538 0.25520 0.43053 0.30512 0.24904 0.02809 -0.00784 -0.00341 -0.03098 -0.02741 0.06149 -0.00540 0.01739 0.01415 0.03047 0.02432 0.02393 1.10433 0.88494 0.22095 0.18531 0.23367 0.73903 0.52803 0.46384 0.55148 0.48780 0.30770 0.16001 0.34701 0.08678 0.01213 -0.00914 0.00435 0.01110 0.01110 0.00545 0.01169 0.01909 0.26975 0.46696 0.02848 0.00262 0.00782 0.00322 0.01095 0.27104 0.47738 0.03739 -0.00544 0.00776 0.00376 0.01041 0.27120 0.47623 0.03277 -0.00713 0.00841 0.00815 0.00530 1.10443 0.88472 0.21803 0.23827 0.17774 0.74887 0.50569 0.55196 0.44556 0.48651 0.21683 0.24709 0.35680 -0.27212 -0.15847 0.01306 0.07657 0.00634 0.00962 0.00780 0.01661 0.01594 1.10448 0.88464 0.22362 0.23674 0.17276 0.76145 0.51235 0.52941 0.43110 0.45856 0.26066 0.19735 0.31210 -0.29310 0.01866 -0.09303 0.10689 0.00642 0.00616 0.01136 0.01579 0.02004 1.10447 0.88465 0.22286 0.23581 0.17488 0.75999 0.51022 0.52702 0.43470 0.46056 0.26732 0.18333 0.34400 -0.16531 0.02456 0.16273 -0.00944 0.00433 0.00765 0.01146 0.01840 0.01819 1.10440 0.88471 0.22229 0.23678 0.18049 0.75438 0.50927 0.52946 0.44974 0.45444 0.25233 0.17977 0.34843 0.07115 0.07324 -0.03445 0.04345 0.00436 0.00741 0.01051 0.01695 0.01865 1.10439 0.88472 0.22283 0.23482 0.18211 0.75423 0.50999 0.52621 0.45243 0.45071 0.24686 0.19653 0.33549 0.09829 0.04464 0.06943 0.00584 0.00635 0.00644 0.01004 0.01502 0.02008 1.10444 0.88469 0.22794 0.23068 0.17737 0.75885 0.51837 0.52153 0.44163 0.45331 0.18546 0.25652 0.32308 0.27297 -0.05841 0.07463 -0.00818 0.00687 0.01026 0.00673 0.02069 0.01455 1.10444 0.88469 0.19281 0.21210 0.22889 0.74853 0.47204 0.49373 0.53074 0.49590 0.33662 0.23962 0.25060 -0.27377 -0.11564 -0.12145 -0.09558 0.01181 0.01021 0.01506 0.00955 0.00961 1.10446 0.88467 0.19027 0.21269 0.23154 0.75791 0.45877 0.49441 0.52134 0.46134 0.31369 0.29476 0.18412 -0.25056 0.12747 0.02028 -0.10768 0.01792 0.01269 0.01377 0.00637 0.00914 1.10445 0.88467 0.19733 0.21279 0.22460 0.75690 0.47018 0.49364 0.51134 0.46510 0.29183 0.24035 0.27134 -0.01631 -0.15536 0.03776 0.07959 0.01306 0.00910 0.01762 0.01093 0.00924 1.10441 0.88471 0.19596 0.21646 0.22647 0.75491 0.47137 0.50101 0.51433 0.45452 0.27918 0.24247 0.25693 0.20080 0.06653 0.01214 0.08518 0.01354 0.00877 0.01601 0.01056 0.00932 1.10440 0.88471 0.19550 0.21254 0.23094 0.75465 0.47015 0.49455 0.52184 0.45392 0.31257 0.28925 0.17738 0.13185 0.03311 0.08323 0.02273 0.01755 0.01207 0.01337 0.00604 0.00918 1.10443 0.88470 0.19282 0.21718 0.22713 0.75708 0.46561 0.50201 0.51645 0.45553 0.30764 0.22641 0.23292 0.30940 0.02669 -0.03848 0.04347 0.01251 0.01262 0.01518 0.00955 0.00891 0.27249 0.49302 0.02607 -0.05694 0.00819 0.01171 0.00451 0.27361 0.48186 0.03666 -0.02642 0.00507 0.00719 0.01214 0.27245 0.49354 0.02575 -0.02665 0.00836 0.00574 0.01025 0.27244 0.49293 0.02438 -0.05587 0.00514 0.00728 0.01200 0.27319 0.48166 0.02784 -0.02457 0.00783 0.01221 0.00435 0.27340 0.48109 0.03261 -0.02293 0.01100 0.00611 0.00755 0.27252 0.49396 0.02725 -0.05276 0.01075 0.00768 0.00604 0.27253 0.49422 0.02656 -0.02800 0.00442 0.01409 0.00577 0.27282 0.47922 0.02886 -0.04765 0.01053 0.00882 0.00599 0.27249 0.49378 0.02627 -0.05195 0.01110 0.00580 0.00752 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H -0.489239 0.265679 -0.777900 0.278410 0.108374 -0.142233 0.518163 -0.366650 0.210205 0.197700 0.205073 0.102151 0.115610 -0.182384 -0.317771 -0.377454 -0.423973 0.359516 0.040633 -0.130145 -0.525555 -0.431549 -0.489769 0.240956 0.209882 0.210557 0.241718 0.217485 0.211176 0.234552 0.210398 0.241400 0.234985 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 61 62 63 64 65 66 67 68 69 70 O O O O O V V V V V -0.359507 -0.338932 -0.333521 -0.329502 -0.326537 -0.009331 0.035854 0.042374 0.044631 0.046475 2.076729 1.113836 1.191657 1.146487 1.172215 1.139605 0.187090 0.912166 0.324086 1.022012 7.658664474209D+02 -0.0881 4.0436 3.2020 5.1586 -105.8990 -85.7848 -107.8528 8.8562 13.4785 3.5609 -6.0535 14.0608 -8.0073 8.8562 13.4785 3.5609 -1258.6352 198.7260 -490.8471 -365.7525 96.8499 -104.3297 -391.4512 68.8660 -171.4881 7.3117 -11729.8665 -3589.0924 -3511.4304 1162.9146 -2428.1241 859.2412 244.8236 -2518.5199 178.8768 -2380.3881 -2275.4976 -1347.8232 123.3654 -876.2814 361.2424 0 -769.0506431 4.474E-9 1.979E-6 -4.5006259,10.4538244,-5.9531985,6.5843626,10.0209365,2.6474559 C01 [X(C15H14B1N3)] -0.0346593 1.590884 1.2597581 -0.000002552 -0.000001345 -0.000001627 -0.000002411 -0.000001145 -0.000000316 -0.000001558 0.000000601 -0.000000771 -0.000004213 -0.000003987 -0.000001388 0.000001044 -0.000003989 0.000003838 -0.000002174 0.000000537 -0.000000295 0.000000155 0.000000231 0.000000253 -0.000002551 -0.000000161 0.000003176 -0.000003322 -0.000003878 0.000000974 -0.000004027 -0.000002898 0.000000022 -0.000004976 -0.000001639 -0.000000640 0.000001596 -0.000001010 -0.000000321 0.000002325 -0.000000519 0.000000589 0.000001372 0.000001161 0.000000270 0.000003585 -0.000000846 0.000000544 0.000002812 0.000001327 -0.000000321 0.000003870 0.000000704 0.000000203 0.000000559 0.000001635 0.000000702 0.000000893 0.000002076 0.000000545 -0.000003009 0.000001285 -0.000000662 0.000000362 0.000001981 -0.000001142 -0.000001739 0.000001543 -0.000000040 -0.000000924 0.000002240 -0.000001211 -0.000002495 0.000002368 -0.000000512 -0.000000501 0.000000916 0.000001233 -0.000000969 0.000002658 -0.000000913 0.000001171 0.000001832 -0.000000704 0.000002072 0.000000174 -0.000000961 0.000001789 0.000000432 -0.000001300 0.000003650 0.000001934 -0.000000393 0.000004724 0.000000327 0.000000154 0.000001734 -0.000002846 0.000000443 0.000003708 -0.000001696 0.000000569 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s20;s23;s21;s19;s14;s16;s17;s13;s15;/rC:2.7817,1.6485,1.1689;3.0176,2.2153,2.0547;3.1158,.3617,.7811;2.0201,2.1384,.182;1.8776,1.223,-.7969;2.5192,.165,-.4442;3.9597,-.6858,1.5556;1.4045,3.4462,.0602;.7669,3.4268,-.821;.8021,3.6561,.9439;2.1697,4.2139,-.059;3.9054,-2.2072,1.2108;2.795,-2.7877,.5749;4.9825,-3.0514,1.5308;2.7555,-4.1461,.289;4.9587,-4.4061,1.226;3.8397,-4.9567,.6099;4.8619,-.1678,2.7326;4.931,-.8639,3.9494;5.6207,1.0073,2.6167;5.7024,-.3988,5.0075;6.4195,1.461,3.6597;6.4543,.7624,4.8619;7.0122,2.361,3.5373;5.6024,1.5654,1.6856;7.0681,1.1197,5.6815;5.7254,-.9468,5.9431;4.3623,-1.7803,4.0714;5.8591,-2.6351,2.0163;5.8086,-5.0335,1.4711;3.8136,-6.0161,.3778;1.9544,-2.1628,.2989;1.8831,-4.5727,-.1936; Gaussian 16 GINC-IRENE3552 ZOUBRITL MeQHBPh2 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 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:33nC3HC3NN2N2BCHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s22;s20;s23;s21;s19;s14;s16;s17;s13;s15;/rC:2.7817,1.6485,1.1689;3.0176,2.2153,2.0547;3.1158,.3617,.7811;2.0201,2.1384,.182;1.8776,1.223,-.7969;2.5192,.165,-.4442;3.9597,-.6858,1.5556;1.4045,3.4462,.0602;.7669,3.4268,-.821;.8021,3.6561,.9439;2.1697,4.2139,-.059;3.9054,-2.2072,1.2108;2.795,-2.7877,.5749;4.9825,-3.0514,1.5308;2.7555,-4.1461,.289;4.9587,-4.4061,1.226;3.8397,-4.9567,.6099;4.8619,-.1678,2.7326;4.931,-.8639,3.9494;5.6207,1.0073,2.6167;5.7024,-.3988,5.0075;6.4195,1.461,3.6597;6.4543,.7624,4.8619;7.0122,2.361,3.5373;5.6024,1.5654,1.6856;7.0681,1.1197,5.6815;5.7254,-.9468,5.9431;4.3623,-1.7803,4.0714;5.8591,-2.6351,2.0163;5.8086,-5.0335,1.4711;3.8136,-6.0161,.3778;1.9544,-2.1628,.2989;1.8831,-4.5727,-.1936; MeQHBPh2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 32 16 29 17 33 17 30 31 19 20 21 28 22 25 23 27 23 24 26 1.0778 1.3849 1.3394 1.3769 1.5522 1.3477 1.4506 1.2866 1.5609 1.5708 1.0879 1.0898 1.0905 1.4051 1.4055 1.3887 1.0832 1.3888 1.0851 1.3913 1.0845 1.391 1.0845 1.0848 1.4036 1.4035 1.3895 1.0854 1.3899 1.0856 1.391 1.0845 1.3908 1.0846 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 32 32 16 29 29 17 33 33 17 30 30 16 31 31 19 20 20 21 28 28 22 25 25 23 27 27 23 24 24 22 26 26 131.7622 122.5255 105.7053 106.103 128.2038 125.6794 110.297 129.2641 120.4317 107.8589 110.0321 121.9115 117.6203 120.4573 107.495 109.8839 110.2504 109.6517 109.5869 109.9352 122.0162 120.5638 117.4199 121.3206 119.3584 119.3206 121.5199 119.381 119.0948 120.0177 119.956 120.0235 119.8127 120.0851 120.1018 119.8939 120.0579 120.048 120.9489 121.6505 117.3992 121.4318 119.3644 119.201 121.4652 119.4784 119.043 119.9841 119.9732 120.0399 119.9399 120.013 120.0467 119.7519 120.1214 120.1263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 32 32 12 12 29 29 13 13 33 33 14 14 30 30 7 7 20 20 7 7 19 19 18 18 28 28 18 18 25 25 19 19 27 27 20 20 24 24 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 32 15 32 16 29 16 29 17 33 17 33 17 30 17 30 16 31 16 31 15 31 15 31 21 28 21 28 22 25 22 25 23 27 23 27 23 24 23 24 22 26 22 26 21 26 21 26 179.1775 0.4781 0.149 -178.5505 -179.6155 1.3796 -0.4749 -179.4798 0.24 178.9819 161.3935 -17.4091 -17.0682 164.1292 0.6375 179.7439 -173.2683 -53.9956 67.3294 7.8142 127.0869 -111.5881 -0.5308 -24.1241 155.826 154.6451 -25.4048 136.9907 -42.5585 -41.8302 138.6206 -179.2362 0.9864 0.8122 -178.9652 -179.6046 -0.3663 0.3478 179.5861 -1.2219 179.3904 178.5556 -0.8321 -1.0933 179.1459 179.6663 -0.0945 0.4571 -179.3845 179.8444 0.0028 0.6821 -179.4763 -179.5571 0.2845 -178.5414 0.8405 1.0263 -179.5918 -179.8899 -1.2326 0.5457 179.2029 -1.6323 178.9672 178.9848 -0.4157 -1.5078 178.7223 179.8292 0.0593 0.6467 -179.1289 -179.9532 0.2712 0.8964 -179.328 -179.3338 0.4418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00393 0.00715 0.00916 0.01085 0.01180 0.01186 0.01620 0.01726 0.01789 0.01798 0.01820 0.02075 0.02240 0.02296 0.02361 0.02471 0.02588 0.02684 0.02721 0.02765 0.02790 0.02852 0.02897 0.02909 0.02914 0.05545 0.06001 0.06023 0.06397 0.09863 0.10988 0.10994 0.11574 0.11643 0.11840 0.12159 0.12242 0.12341 0.12351 0.12893 0.12972 0.13415 0.14416 0.14687 0.14971 0.18031 0.19094 0.19261 0.19356 0.19387 0.19421 0.19488 0.19659 0.20081 0.21601 0.22432 0.27028 0.27250 0.27267 0.28968 0.29438 0.31105 0.34373 0.34631 0.35203 0.35736 0.35800 0.35959 0.35977 0.36010 0.36023 0.36056 0.36129 0.36214 0.36229 0.37346 0.37742 0.38567 0.41513 0.41810 0.41918 0.42186 0.42826 0.43845 0.47112 0.47267 0.47680 0.47808 0.51370 0.51394 0.54550 0.59043 Angle between quadratic step and forces= 85.87 degrees. 1 2 0.00049220 0.00000044 0.00000042 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.03671 2.61707 2.53111 2.60206 2.93315 2.54686 2.74122 2.43137 2.94971 2.96846 2.05583 2.05948 2.06066 2.65525 2.65592 2.62429 2.04697 2.62446 2.05052 2.62912 2.04936 2.62866 2.04940 2.05002 2.65245 2.65232 2.62583 2.05110 2.62661 2.05151 2.62867 2.04950 2.62824 2.04964 2.04955 2.29968 2.13847 1.84491 1.85185 2.23758 2.19352 1.92505 2.25608 2.10193 1.88249 1.92042 2.12776 2.05286 2.10238 1.87614 1.91784 1.92423 1.91378 1.91265 1.91873 2.12959 2.10424 2.04936 2.11744 2.08320 2.08254 2.12092 2.08359 2.07860 2.09470 2.09363 2.09481 2.09113 2.09588 2.09617 2.09254 2.09541 2.09523 2.11096 2.12320 2.04900 2.11938 2.08330 2.08045 2.11997 2.08529 2.07769 2.09412 2.09393 2.09509 2.09335 2.09462 2.09521 2.09006 2.09651 2.09660 3.12724 0.00834 0.00260 -3.11629 -3.13488 0.02408 -0.00829 -3.13251 0.00419 3.12382 2.81685 -0.30385 -0.29790 2.86459 0.01113 3.13712 -3.02410 -0.94240 1.17512 0.13638 2.21808 -1.94758 -0.00926 -0.42105 2.71968 2.69907 -0.44340 2.39094 -0.74279 -0.73008 2.41939 -3.12826 0.01722 0.01418 -3.12353 -3.13469 -0.00639 0.00607 3.13437 -0.02133 3.13095 3.11638 -0.01452 -0.01908 3.12669 3.13577 -0.00165 0.00798 -3.13085 3.13888 0.00005 0.01191 -3.13245 -3.13386 0.00497 -3.11614 0.01467 0.01791 -3.13447 -3.13967 -0.02151 0.00952 3.12768 -0.02849 3.12357 3.12387 -0.00726 -0.02632 3.11929 3.13861 0.00104 0.01129 -3.12639 -3.14078 0.00473 0.01564 -3.12986 -3.12996 0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00005 -0.00000 0.00026 -0.00002 0.00024 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00021 0.00170 0.00168 0.00168 0.00198 0.00196 0.00196 -0.00002 -0.00009 -0.00008 -0.00011 -0.00010 0.00008 0.00009 0.00010 0.00011 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -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 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00005 -0.00000 0.00026 -0.00002 0.00024 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00021 0.00170 0.00168 0.00168 0.00198 0.00196 0.00196 -0.00002 -0.00009 -0.00008 -0.00011 -0.00010 0.00008 0.00009 0.00010 0.00011 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -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 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 2.03670 2.61707 2.53111 2.60206 2.93315 2.54685 2.74122 2.43137 2.94971 2.96846 2.05583 2.05947 2.06067 2.65524 2.65591 2.62429 2.04697 2.62446 2.05052 2.62912 2.04936 2.62866 2.04940 2.05002 2.65244 2.65232 2.62583 2.05110 2.62660 2.05151 2.62866 2.04950 2.62823 2.04964 2.04955 2.29968 2.13847 1.84491 1.85185 2.23759 2.19351 1.92505 2.25608 2.10193 1.88250 1.92042 2.12774 2.05288 2.10238 1.87616 1.91778 1.92426 1.91378 1.91264 1.91874 2.12957 2.10425 2.04936 2.11744 2.08320 2.08253 2.12092 2.08360 2.07859 2.09470 2.09363 2.09481 2.09113 2.09588 2.09617 2.09254 2.09541 2.09523 2.11094 2.12322 2.04900 2.11939 2.08330 2.08045 2.11997 2.08530 2.07768 2.09412 2.09393 2.09509 2.09335 2.09462 2.09521 2.09006 2.09651 2.09660 3.12723 0.00837 0.00261 -3.11625 -3.13488 0.02433 -0.00831 -3.13228 0.00419 3.12379 2.81681 -0.30386 -0.29789 2.86462 0.01115 3.13692 -3.02240 -0.94072 1.17680 0.13836 2.22005 -1.94562 -0.00928 -0.42114 2.71960 2.69896 -0.44349 2.39102 -0.74269 -0.72998 2.41950 -3.12825 0.01723 0.01418 -3.12353 -3.13470 -0.00641 0.00607 3.13436 -0.02133 3.13095 3.11638 -0.01452 -0.01909 3.12668 3.13577 -0.00164 0.00798 -3.13085 3.13888 0.00005 0.01191 -3.13245 -3.13386 0.00497 -3.11612 0.01470 0.01792 -3.13445 -3.13969 -0.02155 0.00952 3.12765 -0.02849 3.12357 3.12386 -0.00726 -0.02631 3.11929 3.13863 0.00105 0.01128 -3.12639 -3.14078 0.00473 0.01565 -3.12987 -3.12996 0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003817 0.000492 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.518276e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 9 10 11 13 14 15 32 16 29 17 33 17 30 31 19 20 21 28 22 25 23 27 23 24 26 1.0778 1.3849 1.3394 1.3769 1.5522 1.3477 1.4506 1.2866 1.5609 1.5708 1.0879 1.0898 1.0905 1.4051 1.4055 1.3887 1.0832 1.3888 1.0851 1.3913 1.0845 1.391 1.0845 1.0848 1.4036 1.4035 1.3895 1.0854 1.3899 1.0856 1.391 1.0845 1.3908 1.0846 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 18 9 10 11 10 11 11 13 14 14 15 32 32 16 29 29 17 33 33 17 30 30 16 31 31 19 20 20 21 28 28 22 25 25 23 27 27 23 24 24 22 26 26 131.7622 122.5255 105.7053 106.103 128.2038 125.6794 110.297 129.2641 120.4317 107.8589 110.0321 121.9115 117.6203 120.4573 107.495 109.8839 110.2504 109.6517 109.5869 109.9352 122.0162 120.5638 117.4199 121.3206 119.3584 119.3206 121.5199 119.381 119.0948 120.0177 119.956 120.0235 119.8127 120.0851 120.1018 119.8939 120.0579 120.048 120.9489 121.6505 117.3992 121.4318 119.3644 119.201 121.4652 119.4784 119.043 119.9841 119.9732 120.0399 119.9399 120.013 120.0467 119.7519 120.1214 120.1263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 3 3 12 12 7 7 14 14 7 7 13 13 12 12 32 32 12 12 29 29 13 13 33 33 14 14 30 30 7 7 20 20 7 7 19 19 18 18 28 28 18 18 25 25 19 19 27 27 20 20 24 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 12 18 6 6 9 10 11 9 10 11 3 13 14 13 14 19 20 19 20 15 32 15 32 16 29 16 29 17 33 17 33 17 30 17 30 16 31 16 31 15 31 15 31 21 28 21 28 22 25 22 25 23 27 23 27 23 24 23 24 22 26 22 26 21 26 21 179.1775 0.4781 0.149 -178.5505 -179.6155 1.3796 -0.4749 -179.4798 0.24 178.9819 161.3935 -17.4091 -17.0682 164.1292 0.6375 179.7439 -173.2683 -53.9956 67.3294 7.8142 127.0869 -111.5881 -0.5308 -24.1241 155.826 154.6451 -25.4048 136.9907 -42.5585 -41.8302 138.6206 -179.2362 0.9864 0.8122 -178.9652 -179.6046 -0.3663 0.3478 179.5861 -1.2219 179.3904 178.5556 -0.8321 -1.0933 179.1459 179.6663 -0.0945 0.4571 -179.3845 179.8444 0.0028 0.6821 -179.4763 -179.5571 0.2845 -178.5414 0.8405 1.0263 -179.5918 -179.8899 -1.2326 0.5457 179.2029 -1.6323 178.9672 178.9848 -0.4157 -1.5078 178.7223 179.8292 0.0593 0.6467 -179.1289 -179.9532 0.2712 0.8964 -179.328 -179.3338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.077778 0.000000 1.384896 2.251182 0.000000 1.339405 2.123197 2.171674 0.000000 2.205173 3.227369 2.182917 1.347741 0.000000 2.207207 3.270599 1.376949 2.129644 1.286627 0.000000 2.643102 3.090794 1.552158 3.691163 3.676003 2.607350 0.000000 2.521420 2.845162 3.600354 1.450590 2.429217 3.501895 5.083147 0.000000 3.343878 3.847462 4.180802 2.058291 2.467970 3.721796 5.723248 1.087900 0.000000 2.828351 2.866661 4.028971 2.089812 3.179090 4.130679 5.403311 1.089830 1.780087 0.000000 2.909247 3.030025 4.054700 2.094826 3.094401 4.082177 5.460589 1.090454 1.779888 1.785276 0.000000 4.016283 4.588984 2.721597 4.847331 4.461968 3.207493 1.560921 6.288004 6.761671 6.639191 6.771664 0.000000 4.475801 5.222030 3.172391 5.002128 4.336996 3.135811 2.595440 6.407830 6.684477 6.754994 7.058022 1.405096 0.000000 5.202237 5.645661 3.961763 6.126071 5.773155 4.507100 2.577373 7.561966 8.078944 7.925254 7.951341 1.405451 2.401751 0.000000 5.861061 6.607123 4.548842 6.328254 5.547711 4.379379 3.876627 7.714959 7.907933 8.069581 8.387724 2.435462 1.388715 2.774937 0.000000 6.434325 6.949669 5.130862 7.249506 6.728458 5.443874 3.866196 8.697694 9.116777 9.074959 9.150637 2.438229 2.779301 1.388806 2.408254 0.000000 6.712746 7.362198 5.370190 7.337222 6.634636 5.393264 4.376073 8.765958 9.042875 9.138862 9.345445 2.815248 2.407754 2.405133 1.391272 1.391029 0.000000 3.173512 3.088726 2.671605 4.460901 4.826760 3.961197 1.570841 5.670607 6.505225 5.856858 5.851491 2.718416 3.973859 3.126314 5.122035 4.499174 5.337137 0.000000 4.320066 4.090570 3.851680 5.628557 6.017162 5.116612 2.589492 6.792569 7.648989 6.819885 7.033948 3.218107 4.432925 3.261488 5.376315 4.468240 5.393981 1.403613 0.000000 3.250686 2.924243 3.171833 4.491214 5.070471 4.438216 2.598327 5.500857 6.421097 5.747360 5.417617 3.905325 5.153180 4.249617 6.339169 5.628258 6.539815 1.403547 2.398592 0.000000 5.239906 4.770823 5.013109 6.578902 7.137949 6.338123 3.877461 7.598096 8.541993 7.547653 7.708845 4.573182 5.814398 4.431870 6.707519 5.559796 6.601773 2.436204 1.389531 2.774869 0.000000 4.412847 3.836455 4.517688 5.648752 6.367681 5.808145 3.884143 6.484423 7.476197 6.614305 6.282404 5.076730 6.379983 5.192140 7.498409 6.517630 7.559369 2.436900 2.775679 1.389940 2.406122 0.000000 5.283097 4.669266 5.287617 6.592156 7.292467 6.632994 4.387667 7.467161 8.469965 7.461251 7.381423 5.352150 6.661197 5.273235 7.660682 6.493857 7.591077 2.816890 2.407845 2.407465 1.391031 1.390804 0.000000 4.900475 4.263422 5.174572 6.019062 6.815061 6.392379 4.746377 6.686867 7.689924 6.853338 6.310057 5.994437 7.284907 6.118779 8.426971 7.439949 8.496135 3.415575 3.860210 2.148604 3.390245 1.084624 2.149738 0.000000 2.868884 2.690741 2.906943 3.927119 4.489399 4.000471 2.789850 4.878713 5.755897 5.288075 4.673547 4.163842 5.297605 4.660755 6.532734 6.023636 6.841248 2.155950 3.387735 1.085613 3.860392 2.139056 3.385097 2.459513 0.000000 6.246362 5.546279 6.341126 7.534270 8.301959 7.689554 5.472235 8.311918 9.344040 8.254742 8.156123 6.407674 7.720415 6.243079 8.683737 7.405152 8.547971 3.901463 3.391468 3.391340 2.150692 2.150539 1.084573 2.478249 4.279488 0.000000 6.180152 5.696592 5.930347 7.512552 8.058655 7.232867 4.736683 8.519217 9.458797 8.391496 8.677645 5.224539 6.387012 4.944660 7.143231 5.899694 6.933931 3.414725 2.147751 3.859389 1.084548 3.390115 2.149808 4.287825 4.944923 2.478239 0.000000 4.762286 4.673356 4.119230 5.997458 6.236512 5.250920 2.772927 7.221798 7.998539 7.211803 7.602515 2.928111 3.961901 2.907706 4.741917 3.917521 4.727064 2.154605 1.085395 3.386797 2.140209 3.860972 3.386209 4.945461 4.292211 4.280634 2.460925 0.000000 5.342113 5.621639 4.246464 6.394476 6.217098 5.005036 2.760466 7.787981 8.410015 8.142625 8.051602 2.156182 3.389645 1.085088 3.859967 2.138165 3.383213 2.755953 2.781278 3.699288 3.738016 4.448908 4.471551 5.348304 4.221322 5.384631 4.276473 2.682248 0.000000 7.341859 7.789498 6.069226 8.212848 7.729247 6.443112 4.725320 9.658814 10.111873 10.042494 10.054754 3.417358 3.863757 2.148243 3.392140 1.084498 2.150420 5.114981 4.929302 6.151374 5.830768 6.880520 6.745901 7.771537 6.605610 7.561500 6.058661 4.408715 2.460099 0.000000 7.774113 8.438154 6.428515 8.351686 7.585043 6.368469 5.460889 9.769347 9.994404 10.145952 10.370469 3.900071 3.391008 3.389073 2.150443 2.150120 1.084823 6.391201 6.367978 7.589937 7.520405 8.571417 8.545733 9.507393 7.898721 9.467974 7.767051 5.646819 4.277897 2.478150 0.000000 3.995949 4.835457 2.820410 4.303322 3.559597 2.508018 2.789688 5.641005 5.823111 5.966859 6.390431 2.154075 1.083211 3.387746 2.138959 3.862333 3.384824 4.284501 4.886119 5.372506 6.271390 6.660688 7.044658 7.518951 5.397322 8.117791 6.896167 4.491816 4.291831 4.946732 4.279080 0.000000 6.431745 7.240141 5.178610 6.722993 5.827036 4.786796 4.741369 8.037206 8.101345 8.377061 8.792333 3.414405 2.146772 3.859405 1.084473 3.391562 2.149789 6.069591 6.341186 7.280415 7.685097 8.475452 8.655529 9.397074 7.419006 9.685378 8.097619 5.668789 4.944435 4.288812 2.477255 2.460717 0.000000 0.3923050 0.3336414 0.1889673 1 -769.050643129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 1.28D+02 5.16D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 1.51D+01 8.34D-01. 99 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 3.60D-01 1.10D-01. 99 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 4.41D-03 6.99D-03. 99 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 4.28D-05 5.58D-04. 99 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 3.16D-07 3.39D-05. 99 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 2.36D-09 2.84D-06. 60 vectors produced by pass 7 Test12= 2.91D-14 1.00D-09 XBig12= 1.59D-11 2.33D-07. 3 vectors produced by pass 8 Test12= 2.91D-14 1.00D-09 XBig12= 1.13D-13 2.13D-08. 3 vectors produced by pass 9 Test12= 2.91D-14 1.00D-09 XBig12= 7.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 759 with 102 vectors. Isotropic polarizability for W= 0.000000 240.33 Bohr**3. 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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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88457 0.18929 0.23447 0.21578 0.76218 0.46061 0.52485 0.48759 0.45647 0.26112 0.19123 0.20278 0.18762 0.08651 0.11794 0.04499 0.01424 0.01281 0.02396 0.01473 0.01105 0.26884 0.47346 0.01797 -0.05159 0.00609 0.00691 0.01264 1.10446 0.88461 0.19928 0.22954 0.20458 0.75510 0.49023 0.52738 0.48889 0.51159 0.33705 0.23596 0.17220 0.04120 0.11329 0.28301 0.12590 0.01856 0.01527 0.01681 0.01216 0.01084 1.09538 0.89597 0.27813 0.25520 0.25678 0.86872 0.63064 0.59322 0.59344 0.61260 0.46140 0.32851 0.31955 -0.25756 -0.08213 -0.08668 -0.09314 0.01188 0.00794 0.01435 0.00866 0.00873 1.09596 0.89539 0.24912 0.21456 0.26829 0.93576 0.56784 0.51312 0.60772 0.80720 0.37617 0.15908 0.30868 -0.31464 0.04382 0.05207 0.05203 0.00989 0.00806 0.01987 0.00973 0.01192 1.09581 0.89546 0.21365 0.27486 0.25916 0.91515 0.50386 0.61300 0.58990 0.79798 0.33728 0.33133 0.32067 0.07670 -0.04146 -0.05485 -0.03448 0.01139 0.00578 0.00970 0.01037 0.01097 1.13267 0.85376 0.11287 0.21181 0.14065 0.66538 0.25520 0.43053 0.30512 0.24904 0.02809 -0.00784 -0.00341 -0.03098 -0.02741 0.06149 -0.00540 0.01739 0.01415 0.03047 0.02432 0.02393 1.10433 0.88494 0.22095 0.18531 0.23367 0.73903 0.52803 0.46384 0.55148 0.48780 0.30770 0.16001 0.34701 0.08678 0.01213 -0.00914 0.00435 0.01110 0.01110 0.00545 0.01169 0.01909 0.26975 0.46696 0.02848 0.00262 0.00782 0.00322 0.01095 0.27104 0.47738 0.03739 -0.00544 0.00776 0.00376 0.01041 0.27120 0.47623 0.03277 -0.00713 0.00841 0.00815 0.00530 1.10443 0.88472 0.21803 0.23827 0.17774 0.74887 0.50569 0.55196 0.44556 0.48651 0.21683 0.24709 0.35680 -0.27212 -0.15847 0.01306 0.07657 0.00634 0.00962 0.00780 0.01661 0.01594 1.10448 0.88464 0.22362 0.23674 0.17276 0.76145 0.51235 0.52941 0.43110 0.45856 0.26066 0.19735 0.31210 -0.29310 0.01866 -0.09303 0.10689 0.00642 0.00616 0.01136 0.01579 0.02004 1.10447 0.88465 0.22286 0.23581 0.17488 0.75999 0.51022 0.52702 0.43470 0.46056 0.26732 0.18333 0.34400 -0.16531 0.02456 0.16273 -0.00944 0.00433 0.00765 0.01146 0.01840 0.01819 1.10440 0.88471 0.22229 0.23678 0.18049 0.75438 0.50927 0.52946 0.44974 0.45444 0.25233 0.17977 0.34843 0.07115 0.07324 -0.03445 0.04345 0.00436 0.00741 0.01051 0.01695 0.01865 1.10439 0.88472 0.22283 0.23482 0.18211 0.75423 0.50999 0.52621 0.45243 0.45071 0.24686 0.19653 0.33549 0.09829 0.04464 0.06943 0.00584 0.00635 0.00644 0.01004 0.01502 0.02008 1.10444 0.88469 0.22794 0.23068 0.17737 0.75885 0.51837 0.52153 0.44163 0.45331 0.18546 0.25652 0.32308 0.27297 -0.05841 0.07463 -0.00818 0.00687 0.01026 0.00673 0.02069 0.01455 1.10444 0.88469 0.19281 0.21210 0.22889 0.74853 0.47204 0.49373 0.53074 0.49590 0.33662 0.23962 0.25060 -0.27377 -0.11564 -0.12145 -0.09558 0.01181 0.01021 0.01506 0.00955 0.00961 1.10446 0.88467 0.19027 0.21269 0.23154 0.75791 0.45877 0.49441 0.52134 0.46134 0.31369 0.29476 0.18412 -0.25056 0.12747 0.02028 -0.10768 0.01792 0.01269 0.01377 0.00637 0.00914 1.10445 0.88467 0.19733 0.21279 0.22460 0.75690 0.47018 0.49364 0.51134 0.46510 0.29183 0.24035 0.27134 -0.01631 -0.15536 0.03776 0.07959 0.01306 0.00910 0.01762 0.01093 0.00924 1.10441 0.88471 0.19596 0.21646 0.22647 0.75491 0.47137 0.50101 0.51433 0.45452 0.27918 0.24247 0.25693 0.20080 0.06653 0.01214 0.08518 0.01354 0.00877 0.01601 0.01056 0.00932 1.10440 0.88471 0.19550 0.21254 0.23094 0.75465 0.47015 0.49455 0.52184 0.45392 0.31257 0.28925 0.17738 0.13185 0.03311 0.08323 0.02273 0.01755 0.01207 0.01337 0.00604 0.00918 1.10443 0.88470 0.19282 0.21718 0.22713 0.75708 0.46561 0.50201 0.51645 0.45553 0.30764 0.22641 0.23292 0.30940 0.02669 -0.03848 0.04347 0.01251 0.01262 0.01518 0.00955 0.00891 0.27249 0.49302 0.02607 -0.05694 0.00819 0.01171 0.00451 0.27361 0.48186 0.03666 -0.02642 0.00507 0.00719 0.01214 0.27245 0.49354 0.02575 -0.02665 0.00836 0.00574 0.01025 0.27244 0.49293 0.02438 -0.05587 0.00514 0.00728 0.01200 0.27319 0.48166 0.02784 -0.02457 0.00783 0.01221 0.00435 0.27340 0.48109 0.03261 -0.02293 0.01100 0.00611 0.00755 0.27252 0.49396 0.02725 -0.05276 0.01075 0.00768 0.00604 0.27253 0.49422 0.02656 -0.02800 0.00442 0.01409 0.00577 0.27282 0.47922 0.02886 -0.04765 0.01053 0.00882 0.00599 0.27249 0.49378 0.02627 -0.05195 0.01110 0.00580 0.00752 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H -0.489239 0.265679 -0.777900 0.278409 0.108374 -0.142233 0.518163 -0.366650 0.210205 0.197700 0.205073 0.102151 0.115610 -0.182384 -0.317771 -0.377454 -0.423973 0.359516 0.040633 -0.130145 -0.525555 -0.431549 -0.489769 0.240956 0.209882 0.210557 0.241718 0.217485 0.211176 0.234552 0.210398 0.241400 0.234985 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 C C N N N B C C C C C C C C C C C C C -0.223560 -0.777900 0.278409 0.108374 -0.142233 0.518163 0.246328 0.102151 0.357010 0.028792 -0.082786 -0.142902 -0.213576 0.359516 0.258118 0.079737 -0.283836 -0.190593 -0.279211 -0.00000 209.597 -1.807 291.631 60.866 11.308 219.754 208.884 3.116 259.419 43.623 5.776 215.986 -4.3940 -0.0005 -0.0002 0.0005 1.0784 11.2895 34.2133 38.1470 49.4448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1774 38.0265 49.4273 60.6292 68.0942 77.7963 91.9503 163.6425 194.5988 200.3614 256.4345 269.6443 286.5132 292.4830 404.7279 413.7102 419.6940 440.6909 480.8949 617.1802 629.2405 636.0927 638.6707 664.8137 681.7321 716.7689 718.9465 726.7571 745.0739 769.6275 793.7157 875.0014 881.4695 884.5324 887.5033 910.0094 964.2811 967.7209 1016.6591 1018.1883 1021.2749 1023.2179 1029.7340 1030.6714 1034.2623 1060.2912 1065.2977 1072.5989 1092.9758 1111.0959 1115.9122 1154.5079 1155.7831 1186.4810 1187.3504 1218.2107 1222.2853 1227.8938 1271.2063 1291.2236 1309.1602 1314.3082 1326.9182 1360.8770 1365.6337 1407.6658 1455.0053 1470.9852 1475.7894 1489.6411 1490.4044 1528.8010 1533.9376 1536.9954 1564.1397 1636.6418 1638.4389 1668.7308 1669.6585 3075.0010 3157.5536 3178.1214 3180.3262 3182.0251 3186.2121 3188.1327 3191.1710 3198.0969 3199.9708 3208.3606 3210.7362 3222.0003 3288.3193 4.1963 1.1888 2.9838 4.6163 4.6855 3.9666 5.1266 4.2319 4.8313 4.3647 5.7803 5.4175 5.2229 5.2218 3.3073 2.9823 2.8959 3.9486 3.6775 6.4795 4.9961 6.3564 5.8855 5.9289 4.6687 2.0507 2.9235 1.6791 5.1738 1.9165 2.4671 1.4754 1.3315 2.9430 1.4575 5.5197 1.3984 1.3823 1.4286 1.4432 5.6745 4.6975 1.3745 1.3327 2.9346 2.7279 2.1028 2.8989 2.1710 1.6348 1.6437 1.4396 1.9281 1.1359 1.1316 1.1578 1.2099 2.7871 4.6581 3.5621 4.9449 4.2030 6.1539 1.4964 1.4544 6.4984 1.3485 2.1214 2.1770 1.4439 1.0897 2.0695 2.2933 2.2811 5.1935 5.1683 5.2429 5.6899 5.6762 1.0333 1.1064 1.0858 1.0857 1.0876 1.1046 1.0890 1.0914 1.0932 1.0952 1.0975 1.0994 1.0946 1.1011 0.0029 0.0010 0.0043 0.0100 0.0128 0.0141 0.0255 0.0668 0.1078 0.1032 0.2240 0.2321 0.2526 0.2632 0.3192 0.3007 0.3005 0.4518 0.5011 1.4542 1.1655 1.5153 1.4145 1.5439 1.2784 0.6207 0.8903 0.5225 1.6922 0.6688 0.9157 0.6655 0.6095 1.3567 0.6764 2.6931 0.7661 0.7627 0.8700 0.8815 3.4871 2.8977 0.8587 0.8341 1.8495 1.8069 1.4060 1.9650 1.5280 1.1891 1.2060 1.1306 1.5175 0.9421 0.9400 1.0124 1.0650 2.4759 4.4350 3.4991 4.9934 4.2776 6.3840 1.6328 1.5981 7.5868 1.6820 2.7046 2.7936 1.8878 1.4262 2.8499 3.1792 3.1749 7.4862 8.1566 8.2925 9.3352 9.3232 5.7568 6.4993 6.4614 6.4701 6.4884 6.6070 6.5215 6.5486 6.5879 6.6078 6.6563 6.6774 6.6949 7.0150 1.2732 1.7339 7.5349 0.9633 0.4946 1.7234 5.1072 1.2034 0.3418 3.5129 0.2452 1.5965 1.4334 0.5151 9.1136 1.6911 1.6943 1.4589 0.0597 14.6684 18.6098 1.5530 1.1732 12.8506 22.0019 46.2980 29.1076 49.8998 29.1372 44.9151 16.4760 18.1479 4.0197 55.0248 20.6870 42.3222 0.9222 0.4231 2.2357 1.8594 1.3140 1.2825 0.8062 0.3379 13.8840 3.0050 4.3681 13.8634 26.1919 6.4038 3.7800 3.9007 7.9216 0.9154 1.8823 7.2901 12.0844 144.5465 160.0713 139.1659 61.8686 43.4920 114.3447 3.9988 7.7851 24.3378 3.7948 17.9187 26.2520 35.7496 20.5955 4.8769 0.3751 4.4674 178.9312 2.0908 5.1785 23.3737 50.4371 39.1537 8.6227 4.1915 1.3340 2.9397 1.3301 2.9849 8.5800 27.8928 37.9260 30.8554 22.7148 10.6843 1.3202 -0.06 -0.00 -0.02 -0.14 0.01 -0.00 0.03 0.02 0.00 -0.02 -0.04 -0.06 0.09 -0.04 -0.08 0.12 -0.01 -0.04 0.03 0.03 0.02 -0.07 -0.07 -0.11 -0.10 -0.13 -0.08 -0.05 -0.05 -0.09 -0.11 -0.04 -0.17 0.00 0.03 0.01 -0.07 0.05 0.13 0.03 0.02 -0.11 -0.12 0.05 0.13 -0.01 0.03 -0.12 -0.08 0.04 0.00 0.03 0.01 0.03 0.13 -0.09 -0.03 -0.08 0.09 0.11 0.13 -0.12 -0.02 -0.09 0.07 0.12 0.02 -0.04 0.06 -0.17 0.13 0.18 -0.16 0.17 0.16 0.02 -0.05 0.07 0.22 -0.20 -0.07 0.22 -0.15 -0.09 0.09 0.01 -0.21 0.02 0.02 -0.23 -0.12 0.04 -0.00 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