Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,CHelpG) 192.96749999999992 0 1 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;3.7027,1.4198,-.08;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;4.759,2.6588,-.2591;6.0252,-1.022,-1.0384;5.6335,-.636,-1.977;7.115,-1.0042,-1.0506;5.6733,-2.0405,-.8777;6.0461,-.5694,1.3922;5.6251,-1.5402,1.6509;7.1341,-.6278,1.3595;5.732,.1793,2.1181;5.5459,-.1515,.0597;5.9439,2.2461,-.0537;5.9008,.8336,-.0947;4.7765,3.2213,-1.8036;5.1318,2.1338,-2.823;3.4848,3.9261,-2.2329;6.1017,1.676,-2.5917;4.3759,1.337,-2.8262;5.1926,2.5237,-3.8473;3.2028,4.716,-1.5286;3.5805,4.3852,-3.2255;2.6485,3.2193,-2.2872;4.5093,3.7859,.9022;4.6794,3.1981,2.3079;5.4181,5.0079,.7414;5.7061,2.8321,2.4448;4.4905,3.9372,3.0972;4.0022,2.3534,2.4768;5.2776,5.7359,1.5512;6.4736,4.7066,.7496;5.2366,5.5274,-.2043;5.5809,3.9697,-1.8488;3.4697,4.1439,.8265; g09 Output=Benzo_Me_iPr-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_iPr-H2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 Benzo_Me_iPr-H2 ESP (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 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1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 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|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 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|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27253 0.49432 0.02803 -0.05118 0.01402 0.00459 0.00567 1.10443 0.88466 0.23301 0.23857 0.16588 0.75559 0.52344 0.53284 0.42596 0.46084 0.25092 0.15299 0.36373 0.27651 0.07101 0.03938 0.02058 0.00398 0.00398 0.01115 0.02286 0.01710 1.10444 0.88463 0.23688 0.23245 0.16662 0.75593 0.52814 0.52466 0.42416 0.46064 0.18868 0.25571 0.37219 -0.08866 0.14032 0.13701 0.01715 0.00386 0.00874 0.00468 0.02011 0.02194 1.10438 0.88470 0.23367 0.23458 0.17183 0.75223 0.52458 0.52694 0.43922 0.45406 0.19766 0.21995 0.37074 0.27654 -0.01726 0.07962 0.01928 0.00378 0.00837 0.00682 0.01722 0.02241 1.10459 0.88450 0.23892 0.23696 0.14652 0.76175 0.54272 0.53833 0.37959 0.48337 0.23719 0.18317 0.32171 -0.60926 -0.10411 -0.02883 -0.07755 0.00409 0.00866 0.01019 0.02189 0.01360 0.27401 0.48084 0.04183 -0.03474 0.00514 0.01378 0.00565 1.10436 0.88465 0.23963 0.22898 0.17448 0.75097 0.53279 0.51436 0.44310 0.44581 0.17869 0.22026 0.37902 0.17752 -0.01950 0.05472 0.03055 0.00404 0.01178 0.00508 0.01632 0.02044 0.27233 0.49342 0.02499 -0.04787 0.00857 0.00997 0.00616 1.10447 0.88457 0.18093 0.25149 0.19754 0.75155 0.44597 0.54692 0.49176 0.43510 0.06518 0.19475 0.40285 -0.49221 0.39104 -0.22499 -0.02432 0.00626 0.00791 0.01252 0.03403 0.02649 0.27206 0.49073 0.04230 -0.03638 0.00550 0.01345 0.00625 1.13196 0.85477 0.14604 0.16172 0.18085 0.58649 0.33725 0.37048 0.39612 0.25095 0.13580 0.12526 0.11930 0.65111 0.08022 0.02847 0.16113 0.03245 0.01160 0.02450 0.01533 0.02745 1.10437 0.88480 0.22566 0.21136 0.20088 0.74008 0.53291 0.50782 0.48753 0.52253 0.32459 0.27025 0.23028 0.04774 0.01895 -0.02815 -0.04277 0.01354 0.00802 0.01426 0.01464 0.00653 0.27042 0.46350 0.01895 0.03055 0.00575 0.00543 0.01124 0.27116 0.47439 0.01816 -0.00552 0.01355 0.00427 0.00375 0.27186 0.47138 0.02728 0.00328 0.00562 0.01222 0.00386 1.10438 0.88478 0.22501 0.22824 0.18389 0.74096 0.53189 0.53830 0.45725 0.52260 0.31971 0.33503 0.17718 0.04399 0.02910 -0.01891 -0.03212 0.01574 0.00927 0.01398 0.01245 0.00564 0.27173 0.47006 0.02183 -0.00041 0.00593 0.01174 0.00402 0.27124 0.47493 0.02107 -0.00440 0.01358 0.00490 0.00313 0.27002 0.46424 0.00940 0.02398 0.00523 0.00911 0.00767 1.09540 0.89597 0.26028 0.27840 0.24832 0.85865 0.61031 0.63602 0.58984 0.66796 0.38314 0.42537 0.36886 -0.53274 0.00092 -0.02089 -0.03696 0.00914 0.00849 0.00651 0.00800 0.00596 0.26136 0.56838 0.28996 -0.36241 0.00596 0.00339 0.00223 0.24402 0.37951 0.08444 0.09674 0.00830 0.03715 0.00565 1.10439 0.88503 0.20073 0.20345 0.22280 0.72737 0.48660 0.49096 0.53372 0.49654 0.28324 0.29543 0.32430 -0.19199 -0.03213 -0.01496 -0.04650 0.01200 0.00872 0.01228 0.00770 0.01823 1.10433 0.88493 0.21244 0.21330 0.21357 0.73491 0.50171 0.50730 0.50620 0.49441 0.32801 0.31973 0.32696 0.24507 -0.00263 0.01148 0.01234 0.01763 0.00291 0.00807 0.00513 0.01466 1.10431 0.88492 0.21356 0.21425 0.21304 0.73304 0.50866 0.50617 0.50297 0.49657 0.29285 0.32956 0.35023 0.21209 -0.00404 0.00459 0.02059 0.01030 0.00510 0.01254 0.00655 0.01319 0.27330 0.48832 0.09062 -0.00003 0.01072 0.00619 0.00523 0.27252 0.48048 0.07933 -0.01259 0.00861 0.00861 0.00480 0.27229 0.48356 0.07061 -0.01638 0.00494 0.00567 0.01127 0.27287 0.47970 0.07261 0.01438 0.00533 0.00859 0.00842 0.27251 0.48567 0.07935 -0.00478 0.00478 0.00610 0.01101 0.27263 0.48216 0.07325 -0.00279 0.00902 0.00832 0.00497 1.10439 0.88504 0.20390 0.21207 0.21106 0.72778 0.48930 0.51073 0.51173 0.49938 0.32230 0.29755 0.29402 -0.28296 -0.06190 0.00782 -0.06773 0.01643 0.00589 0.01178 0.01187 0.01309 1.10433 0.88492 0.21278 0.21408 0.21253 0.73532 0.50338 0.50486 0.50774 0.49093 0.33689 0.34492 0.28249 0.18618 0.01385 0.02948 -0.01035 0.01276 0.00519 0.01384 0.00603 0.01038 1.10431 0.88495 0.21262 0.21280 0.21498 0.73466 0.50600 0.50669 0.50581 0.48710 0.31515 0.29203 0.34739 0.22193 -0.00952 0.03248 0.02149 0.00856 0.00202 0.01661 0.01342 0.00718 0.27238 0.48598 0.08384 -0.02934 0.01142 0.00569 0.00469 0.27257 0.48454 0.07598 -0.01017 0.00523 0.00820 0.00843 0.27277 0.48102 0.07770 -0.00630 0.00795 0.00964 0.00488 0.27259 0.48716 0.08303 -0.00599 0.00502 0.00793 0.00899 0.27191 0.48593 0.06800 -0.00265 0.01158 0.00533 0.00489 0.27318 0.48095 0.07510 0.00429 0.00520 0.00632 0.01109 0.27510 0.48142 0.09066 -0.00523 0.00840 0.00821 0.00571 0.27445 0.48366 0.11118 -0.01912 0.01134 0.00567 0.00525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.232017 -0.559391 -0.400276 -0.531299 0.701971 0.213489 -0.398045 0.232417 0.310190 0.206093 -0.829250 -0.295786 0.194161 0.220231 0.204492 -0.328363 0.215080 0.215556 0.210344 0.233055 0.231134 0.144202 -0.027900 -0.662464 -0.631039 0.125654 0.158234 0.168035 0.138092 0.145352 0.152438 0.076438 -0.602544 -0.638673 0.165332 0.155220 0.152333 0.141271 0.155012 0.143891 0.135725 0.127571 0.00000 alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.342756 -0.337181 -0.333476 -0.314521 -0.294632 0.031639 0.045390 0.046238 0.049144 0.049715 1.192871 1.200298 1.203739 1.205735 1.283101 0.162830 0.255133 1.089262 0.170248 0.182910 6.256284206411D+02 2.4516 -8.8706 1.0567 9.2636 -74.0549 -124.1514 -110.8655 -45.9797 4.6052 0.6178 28.9690 -21.1274 -7.8416 -45.9797 4.6052 0.6178 -1087.2774 -613.6496 58.0603 -552.2017 -416.7454 41.4383 -463.4918 -194.1048 18.4019 0.4832 -11002.4571 -4721.2811 -1450.5048 -3651.0867 347.9618 -2809.3033 139.2223 243.0316 155.0311 -3436.5530 -2424.7919 -1017.6913 44.0110 49.5106 -869.4807 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_iPr-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-628.7064269 RMSD=5.242e-09 Dipole=0.9645178,-3.4899805,0.4157236 Quadrupole=21.5377719,-15.7077369,-5.830035,-34.1848155,3.4238886,0.4592838 PG=C01 [X(C14H26B1N1)] 0 0.344073 0.782136 0.12547 0 1.408906 0.575622 0.101386 0 2.311617 1.620047 -0.038541 0 1.85894 -0.738568 0.217356 0 3.702666 1.419772 -0.079999 0 1.931365 2.633443 -0.110507 0 3.221785 -0.988075 0.198676 0 1.156994 -1.556729 0.328067 0 4.088643 0.087721 0.049572 0 3.592611 -2.003145 0.300579 0 4.758992 2.658791 -0.259153 0 6.025222 -1.021966 -1.03838 0 5.633498 -0.636038 -1.977041 0 7.114962 -1.004149 -1.050608 0 5.673311 -2.040466 -0.877705 0 6.046153 -0.569419 1.392187 0 5.625103 -1.540174 1.650951 0 7.134072 -0.627824 1.3595 0 5.731995 0.179332 2.118058 0 5.545904 -0.151456 0.059748 0 5.943856 2.246076 -0.053656 0 5.900795 0.833598 -0.094694 0 4.776524 3.221297 -1.803578 0 5.131793 2.133839 -2.823027 0 3.484822 3.926085 -2.232904 0 6.101674 1.676038 -2.59169 0 4.375875 1.337026 -2.826181 0 5.192569 2.523706 -3.847291 0 3.202794 4.715966 -1.528618 0 3.580508 4.385204 -3.22548 0 2.648527 3.219307 -2.287158 0 4.509258 3.785932 0.902146 0 4.679434 3.198128 2.307894 0 5.418072 5.007897 0.741433 0 5.706117 2.832049 2.44481 0 4.490459 3.937173 3.097241 0 4.002208 2.353416 2.476799 0 5.277605 5.735908 1.551222 0 6.473546 4.706574 0.749565 0 5.236547 5.527359 -0.204276 0 5.580863 3.969681 -1.848817 0 3.469678 4.143863 0.826474 Gaussian 09 25-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;3.7027,1.4198,-.08;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;4.759,2.6588,-.2592;6.0252,-1.022,-1.0384;5.6335,-.636,-1.977;7.115,-1.0041,-1.0506;5.6733,-2.0405,-.8777;6.0462,-.5694,1.3922;5.6251,-1.5402,1.651;7.1341,-.6278,1.3595;5.732,.1793,2.1181;5.5459,-.1515,.0597;5.9439,2.2461,-.0537;5.9008,.8336,-.0947;4.7765,3.2213,-1.8036;5.1318,2.1338,-2.823;3.4848,3.9261,-2.2329;6.1017,1.676,-2.5917;4.3759,1.337,-2.8262;5.1926,2.5237,-3.8473;3.2028,4.716,-1.5286;3.5805,4.3852,-3.2255;2.6485,3.2193,-2.2872;4.5093,3.7859,.9021;4.6794,3.1981,2.3079;5.4181,5.0079,.7414;5.7061,2.832,2.4448;4.4905,3.9372,3.0972;4.0022,2.3534,2.4768;5.2776,5.7359,1.5512;6.4735,4.7066,.7496;5.2365,5.5274,-.2043;5.5809,3.9697,-1.8488;3.4697,4.1439,.8265; NProcShared=3 Mem=12GB OldChk=Benzo_Me_iPr-H2_ESP.chk Chk=Benzo_Me_iPr-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=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=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 Benzo_Me_iPr-H2 NBO Structure from the checkpoint file: "Benzo_Me_iPr-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.344073,0.782136,0.12547 C,0,1.408906,0.575622,0.101386 C,0,2.311617,1.620047,-0.038541 C,0,1.85894,-0.738568,0.217356 C,0,3.702666,1.419772,-0.079999 H,0,1.931365,2.633443,-0.110507 C,0,3.221785,-0.988075,0.198676 H,0,1.156994,-1.556729,0.328067 C,0,4.088643,0.087721,0.049572 H,0,3.592611,-2.003145,0.300579 B,0,4.758992,2.658791,-0.259153 C,0,6.025222,-1.021966,-1.03838 H,0,5.633498,-0.636038,-1.977041 H,0,7.114962,-1.004149,-1.050608 H,0,5.673311,-2.040466,-0.877705 C,0,6.046153,-0.569419,1.392187 H,0,5.625103,-1.540174,1.650951 H,0,7.134072,-0.627824,1.3595 H,0,5.731995,0.179332,2.118058 N,0,5.545904,-0.151456,0.059748 H,0,5.943856,2.246076,-0.053656 H,0,5.900795,0.833598,-0.094694 C,0,4.776524,3.221297,-1.803578 C,0,5.131793,2.133839,-2.823027 C,0,3.484822,3.926085,-2.232904 H,0,6.101674,1.676038,-2.59169 H,0,4.375875,1.337026,-2.826181 H,0,5.192569,2.523706,-3.847291 H,0,3.202794,4.715966,-1.528618 H,0,3.580508,4.385204,-3.22548 H,0,2.648527,3.219307,-2.287158 C,0,4.509258,3.785932,0.902146 C,0,4.679434,3.198128,2.307894 C,0,5.418072,5.007897,0.741433 H,0,5.706117,2.832049,2.44481 H,0,4.490459,3.937173,3.097241 H,0,4.002208,2.353416,2.476799 H,0,5.277605,5.735908,1.551222 H,0,6.473546,4.706574,0.749565 H,0,5.236547,5.527359,-0.204276 H,0,5.580863,3.969681,-1.848817 H,0,3.469678,4.143863,0.826474 Recover connectivity data from disk. (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 42 42 42 1.00e+00 60 F 0.000000 1.084941 0.000000 2.144813 1.387548 0.000000 2.148443 1.393942 2.415257 0.000000 3.424755 2.450882 1.406004 2.854151 0.000000 2.450004 2.133656 1.084777 3.388687 2.147425 0.000000 3.379383 2.396068 2.772540 1.385622 2.471160 3.856964 0.000000 2.484386 2.159112 3.399921 1.083685 3.937832 4.283636 2.145570 0.000000 3.809170 2.724284 2.348107 2.383795 1.392884 3.340685 1.389609 3.372883 0.000000 4.282692 3.385009 3.857910 2.147486 3.445767 4.942335 1.085478 2.476343 2.163509 0.000000 4.812617 3.961396 2.667827 4.492150 1.638014 2.831645 3.983999 5.575825 2.674898 4.838119 0.000000 6.073285 5.016147 4.665916 4.360630 3.503547 5.566204 3.064427 5.084564 2.483019 2.945016 3.969698 0.000000 5.865986 4.861600 4.458990 4.367285 3.399005 5.280080 3.267114 5.118621 2.649069 3.349889 3.817302 1.087875 0.000000 7.100628 6.031736 5.566220 5.413320 4.296654 6.401995 4.088740 6.140315 3.400174 3.902647 4.426525 1.089954 1.785643 0.000000 6.113446 5.097812 5.040291 4.176544 4.061160 6.036239 2.876822 4.699469 2.810729 2.391455 4.827173 1.089495 1.783968 1.783874 0.000000 5.995414 4.947863 4.559331 4.352194 3.408246 5.426591 3.094640 5.100099 2.462985 3.044182 3.847733 2.472427 3.395058 2.701590 2.730458 0.000000 5.967369 4.965286 4.880632 4.108741 3.931060 5.845127 2.861792 4.659860 2.752302 2.483721 4.693608 2.767876 3.738965 3.131361 2.578123 1.089315 0.000000 7.043785 5.984034 5.501228 5.398497 4.247276 6.313869 4.096740 6.136137 3.391542 3.943953 4.366106 2.671091 3.658455 2.439386 3.022328 1.089976 1.787264 0.000000 5.776113 4.786764 4.292501 4.410869 3.238568 5.043208 3.368682 5.210433 2.643413 3.555756 3.570096 3.390015 4.176645 3.654267 3.729014 1.089134 1.785025 1.786821 0.000000 5.285353 4.200611 3.688970 3.736742 2.426069 4.566130 2.474017 4.616202 1.476793 2.702241 2.935714 1.481019 2.095472 2.102836 2.112678 1.483353 2.113466 2.106789 2.093010 0.000000 5.790749 4.835310 3.685824 5.066368 2.388808 4.031547 4.234746 6.125446 2.847976 4.869262 1.271403 3.414147 3.478838 3.595743 4.373408 3.166692 4.164490 3.416566 3.005438 2.432979 0.000000 5.561320 4.503561 3.674759 4.348065 2.274992 4.358448 3.252945 5.328793 1.964953 3.678460 2.159187 2.085460 2.403021 2.401101 2.987490 2.049488 2.959405 2.402375 2.313618 1.058363 1.413730 0.000000 5.414550 4.687146 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1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 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|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 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|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27253 0.49432 0.02803 -0.05118 0.01402 0.00459 0.00567 1.10443 0.88466 0.23301 0.23857 0.16588 0.75559 0.52344 0.53284 0.42596 0.46084 0.25092 0.15299 0.36373 0.27651 0.07101 0.03938 0.02058 0.00398 0.00398 0.01115 0.02286 0.01710 1.10444 0.88463 0.23688 0.23245 0.16662 0.75593 0.52814 0.52466 0.42416 0.46064 0.18868 0.25571 0.37219 -0.08866 0.14032 0.13701 0.01715 0.00386 0.00874 0.00468 0.02011 0.02194 1.10438 0.88470 0.23367 0.23458 0.17183 0.75223 0.52458 0.52694 0.43922 0.45406 0.19766 0.21995 0.37074 0.27654 -0.01726 0.07962 0.01928 0.00378 0.00837 0.00682 0.01722 0.02241 1.10459 0.88450 0.23892 0.23696 0.14652 0.76175 0.54272 0.53833 0.37959 0.48337 0.23719 0.18317 0.32171 -0.60926 -0.10411 -0.02883 -0.07755 0.00409 0.00866 0.01019 0.02189 0.01360 0.27401 0.48084 0.04183 -0.03474 0.00514 0.01378 0.00565 1.10436 0.88465 0.23963 0.22898 0.17448 0.75097 0.53279 0.51436 0.44310 0.44581 0.17869 0.22026 0.37902 0.17752 -0.01950 0.05472 0.03055 0.00404 0.01178 0.00508 0.01632 0.02044 0.27233 0.49342 0.02499 -0.04787 0.00857 0.00997 0.00616 1.10447 0.88457 0.18093 0.25149 0.19754 0.75155 0.44597 0.54692 0.49176 0.43510 0.06518 0.19475 0.40285 -0.49221 0.39104 -0.22499 -0.02432 0.00626 0.00791 0.01252 0.03403 0.02649 0.27206 0.49073 0.04230 -0.03638 0.00550 0.01345 0.00625 1.13196 0.85477 0.14604 0.16172 0.18085 0.58649 0.33725 0.37048 0.39612 0.25095 0.13580 0.12526 0.11930 0.65111 0.08022 0.02847 0.16113 0.03245 0.01160 0.02450 0.01533 0.02745 1.10437 0.88480 0.22566 0.21136 0.20088 0.74008 0.53291 0.50782 0.48753 0.52253 0.32459 0.27025 0.23028 0.04774 0.01895 -0.02815 -0.04277 0.01354 0.00802 0.01426 0.01464 0.00653 0.27042 0.46350 0.01895 0.03055 0.00575 0.00543 0.01124 0.27116 0.47439 0.01816 -0.00552 0.01355 0.00427 0.00375 0.27186 0.47138 0.02728 0.00328 0.00562 0.01222 0.00386 1.10438 0.88478 0.22501 0.22824 0.18389 0.74096 0.53189 0.53830 0.45725 0.52260 0.31971 0.33503 0.17718 0.04399 0.02910 -0.01891 -0.03212 0.01574 0.00927 0.01398 0.01245 0.00564 0.27173 0.47006 0.02183 -0.00041 0.00593 0.01174 0.00402 0.27124 0.47493 0.02107 -0.00440 0.01358 0.00490 0.00313 0.27002 0.46424 0.00940 0.02398 0.00523 0.00911 0.00767 1.09540 0.89597 0.26028 0.27840 0.24832 0.85865 0.61031 0.63602 0.58984 0.66796 0.38314 0.42537 0.36886 -0.53274 0.00092 -0.02089 -0.03696 0.00914 0.00849 0.00651 0.00800 0.00596 0.26136 0.56838 0.28996 -0.36241 0.00596 0.00339 0.00223 0.24402 0.37951 0.08444 0.09674 0.00830 0.03715 0.00565 1.10439 0.88503 0.20073 0.20345 0.22280 0.72737 0.48660 0.49096 0.53372 0.49654 0.28324 0.29543 0.32430 -0.19199 -0.03213 -0.01496 -0.04650 0.01200 0.00872 0.01228 0.00770 0.01823 1.10433 0.88493 0.21244 0.21330 0.21357 0.73491 0.50171 0.50730 0.50620 0.49441 0.32801 0.31973 0.32696 0.24507 -0.00263 0.01148 0.01234 0.01763 0.00291 0.00807 0.00513 0.01466 1.10431 0.88492 0.21356 0.21425 0.21304 0.73304 0.50866 0.50617 0.50297 0.49657 0.29285 0.32956 0.35023 0.21209 -0.00404 0.00459 0.02059 0.01030 0.00510 0.01254 0.00655 0.01319 0.27330 0.48832 0.09062 -0.00003 0.01072 0.00619 0.00523 0.27252 0.48048 0.07933 -0.01259 0.00861 0.00861 0.00480 0.27229 0.48356 0.07061 -0.01638 0.00494 0.00567 0.01127 0.27287 0.47970 0.07261 0.01438 0.00533 0.00859 0.00842 0.27251 0.48567 0.07935 -0.00478 0.00478 0.00610 0.01101 0.27263 0.48216 0.07325 -0.00279 0.00902 0.00832 0.00497 1.10439 0.88504 0.20390 0.21207 0.21106 0.72778 0.48930 0.51073 0.51173 0.49938 0.32230 0.29755 0.29402 -0.28296 -0.06190 0.00783 -0.06773 0.01643 0.00589 0.01178 0.01187 0.01309 1.10433 0.88492 0.21278 0.21408 0.21253 0.73532 0.50338 0.50486 0.50774 0.49093 0.33689 0.34492 0.28249 0.18618 0.01385 0.02948 -0.01035 0.01276 0.00519 0.01384 0.00603 0.01038 1.10431 0.88495 0.21262 0.21280 0.21498 0.73466 0.50600 0.50669 0.50581 0.48710 0.31515 0.29203 0.34739 0.22193 -0.00952 0.03248 0.02149 0.00856 0.00202 0.01661 0.01342 0.00718 0.27238 0.48598 0.08384 -0.02934 0.01142 0.00569 0.00469 0.27257 0.48454 0.07598 -0.01017 0.00523 0.00820 0.00843 0.27277 0.48102 0.07770 -0.00630 0.00795 0.00964 0.00488 0.27259 0.48716 0.08303 -0.00599 0.00502 0.00793 0.00899 0.27191 0.48593 0.06800 -0.00265 0.01158 0.00533 0.00489 0.27318 0.48095 0.07510 0.00429 0.00520 0.00632 0.01109 0.27510 0.48142 0.09066 -0.00523 0.00840 0.00821 0.00571 0.27445 0.48366 0.11118 -0.01912 0.01134 0.00567 0.00525 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.232017 -0.559391 -0.400276 -0.531299 0.701970 0.213489 -0.398045 0.232417 0.310189 0.206093 -0.829249 -0.295786 0.194161 0.220231 0.204492 -0.328363 0.215080 0.215556 0.210344 0.233055 0.231134 0.144202 -0.027900 -0.662464 -0.631039 0.125654 0.158234 0.168035 0.138092 0.145352 0.152438 0.076438 -0.602544 -0.638673 0.165332 0.155220 0.152333 0.141271 0.155012 0.143891 0.135725 0.127571 0.00000 alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.342756 -0.337181 -0.333476 -0.314521 -0.294632 0.031639 0.045390 0.046238 0.049144 0.049715 1.192871 1.200298 1.203739 1.205735 1.283101 0.162830 0.255134 1.089261 0.170248 0.182910 6.256284205756D+02 2.4516 -8.8706 1.0567 9.2636 -74.0549 -124.1514 -110.8655 -45.9797 4.6052 0.6178 28.9690 -21.1274 -7.8416 -45.9797 4.6052 0.6178 -1087.2774 -613.6496 58.0603 -552.2017 -416.7455 41.4383 -463.4918 -194.1048 18.4019 0.4832 -11002.4572 -4721.2811 -1450.5048 -3651.0868 347.9618 -2809.3033 139.2223 243.0316 155.0311 -3436.5531 -2424.7919 -1017.6913 44.0110 49.5106 -869.4807 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_iPr-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-628.7064269 RMSD=1.353e-09 Dipole=0.9645178,-3.4899806,0.4157235 Quadrupole=21.5377713,-15.7077367,-5.8300346,-34.1848165,3.4238883,0.4592838 PG=C01 [X(C14H26B1N1)] 0 0.344073 0.782136 0.12547 0 1.408906 0.575622 0.101386 0 2.311617 1.620047 -0.038541 0 1.85894 -0.738568 0.217356 0 3.702666 1.419772 -0.079999 0 1.931365 2.633443 -0.110507 0 3.221785 -0.988075 0.198676 0 1.156994 -1.556729 0.328067 0 4.088643 0.087721 0.049572 0 3.592611 -2.003145 0.300579 0 4.758992 2.658791 -0.259153 0 6.025222 -1.021966 -1.03838 0 5.633498 -0.636038 -1.977041 0 7.114962 -1.004149 -1.050608 0 5.673311 -2.040466 -0.877705 0 6.046153 -0.569419 1.392187 0 5.625103 -1.540174 1.650951 0 7.134072 -0.627824 1.3595 0 5.731995 0.179332 2.118058 0 5.545904 -0.151456 0.059748 0 5.943856 2.246076 -0.053656 0 5.900795 0.833598 -0.094694 0 4.776524 3.221297 -1.803578 0 5.131793 2.133839 -2.823027 0 3.484822 3.926085 -2.232904 0 6.101674 1.676038 -2.59169 0 4.375875 1.337026 -2.826181 0 5.192569 2.523706 -3.847291 0 3.202794 4.715966 -1.528618 0 3.580508 4.385204 -3.22548 0 2.648527 3.219307 -2.287158 0 4.509258 3.785932 0.902146 0 4.679434 3.198128 2.307894 0 5.418072 5.007897 0.741433 0 5.706117 2.832049 2.44481 0 4.490459 3.937173 3.097241 0 4.002208 2.353416 2.476799 0 5.277605 5.735908 1.551222 0 6.473546 4.706574 0.749565 0 5.236547 5.527359 -0.204276 0 5.580863 3.969681 -1.848817 0 3.469678 4.143863 0.826474 Gaussian 16 GINC-IRENE3730 ZOUBRITL Me_iPr-H2 DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 192.96749999999992 0 1 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3686,.5691,-.3934;1.4337,.4296,-.2413;2.2958,1.5069,-.3824;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8755,2.4696,-.6463;3.2879,-.9901,.2762;1.2558,-1.6754,.2073;4.1149,.117,.124;3.6929,-1.9642,.5317;4.7088,2.6859,-.3712;6.1808,-.905,-.7599;5.892,-.5028,-1.7288;7.2648,-.8808,-.6494;5.8177,-1.9273,-.6611;5.9729,-.4852,1.6576;5.6407,-1.5079,1.8322;7.0587,-.4301,1.7353;5.512,.1851,2.3789;5.5715,-.0601,.2957;5.8988,2.2692,-.2412;5.9017,.934,.1354;4.7111,3.2648,-1.9409;4.5783,2.0942,-2.932;3.5895,4.2675,-2.2579;5.3767,1.3578,-2.7763;3.6219,1.5722,-2.835;4.6634,2.445,-3.9699;3.6802,5.1773,-1.6578;3.6255,4.5698,-3.3144;2.5945,3.8489,-2.0787;4.5343,3.7189,.9287;4.9129,2.9611,2.2143;5.4762,4.9284,.8333;5.9483,2.6014,2.1714;4.8274,3.6072,3.0989;4.2538,2.1003,2.3781;5.4577,5.5111,1.7655;6.5111,4.6173,.6547;5.1869,5.6057,.0249;5.6396,3.7418,-2.1761;3.543,4.0925,1.0789; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_iPr-H2.log NProcShared=64 Mem=60GB Chk=Me_iPr-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_iPr-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0849 1.3869 1.3932 1.4073 1.0831 1.3846 1.0836 1.3954 1.6469 1.3903 1.0855 1.4774 1.2675 1.6731 1.6695 1.0881 1.0899 1.0895 1.483 1.0894 1.09 1.0872 1.482 1.0597 1.5395 1.5375 1.07 1.0972 1.0939 1.0989 1.0936 1.0995 1.0942 1.5396 1.536 1.07 1.0969 1.0988 1.0964 1.0995 1.0953 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.7457 119.7302 120.5241 123.0545 118.2908 118.6543 118.8758 120.8616 120.2623 113.5567 122.9299 123.5129 118.6472 120.1231 121.2297 125.3403 116.0782 118.574 108.4052 111.464 109.6946 102.0471 102.8082 121.1021 110.2459 109.8267 108.3147 110.0685 108.8963 109.4552 109.8632 110.0671 109.5081 110.1096 108.7162 108.5458 112.995 114.0945 100.2034 112.2994 107.3802 108.8834 109.9218 114.7123 111.2033 107.4721 105.8035 107.2768 110.8664 112.408 111.01 107.6619 106.9777 107.6809 111.6481 110.6988 112.3415 107.2068 107.6888 106.9957 108.655 112.0096 114.9738 106.7815 106.41 107.5688 111.1533 111.324 111.3109 107.3242 108.4094 107.1295 110.7525 111.4589 111.8033 107.7399 107.1032 107.7766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -179.9279 -0.146 0.0459 179.8277 179.6381 -0.1608 -0.3356 179.8655 0.2575 179.9989 -179.5236 0.2178 0.298 -179.6361 -179.9018 0.164 -0.2987 178.6895 179.9616 -1.0502 -175.5477 -64.0051 72.9053 4.168 115.7106 -107.379 0.0285 -178.9366 179.962 0.9968 -112.2381 117.8714 1.7215 66.8221 -63.0684 -179.2183 -36.4325 84.7883 -153.26 79.0868 -159.6924 -37.7407 -167.7415 -46.5207 75.431 61.6467 179.367 -57.4424 -53.5221 64.1982 -172.6112 -166.2981 -48.5779 74.6127 52.4758 -176.7279 -57.0644 172.3821 -56.8217 62.8418 -67.2489 63.5474 -176.7891 69.1849 -61.0507 -179.8342 -170.7738 58.9905 -59.793 -51.0013 178.7631 59.9796 -56.4335 64.1234 -175.1942 178.0978 -61.3453 59.3371 63.7249 -175.7183 -55.0358 63.1716 -177.4749 -57.9295 -174.2749 -54.9214 64.624 -60.8904 58.4631 178.0085 59.5786 179.1696 -61.3801 -61.4154 58.1756 177.6259 -176.0908 -56.4998 62.9504 -171.3153 -51.378 69.3237 -52.4822 67.455 -171.8432 61.4085 -178.6542 -57.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00244 0.00253 0.00293 0.00313 0.00447 0.00578 0.00666 0.00778 0.01273 0.01690 0.02145 0.02173 0.02222 0.02236 0.02251 0.02260 0.02741 0.02945 0.03133 0.03321 0.03581 0.03857 0.04658 0.04733 0.04923 0.04960 0.05088 0.05204 0.05261 0.05290 0.05314 0.05413 0.05447 0.05470 0.05494 0.05795 0.05981 0.05993 0.06105 0.06157 0.06809 0.07698 0.14834 0.15607 0.15846 0.15973 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16018 0.16030 0.16074 0.16086 0.16142 0.16462 0.16502 0.17253 0.17830 0.17983 0.18431 0.18958 0.19238 0.19920 0.20300 0.20984 0.21998 0.22303 0.22588 0.24447 0.24602 0.25773 0.28681 0.28737 0.28822 0.29217 0.33528 0.33737 0.33768 0.33815 0.33902 0.34009 0.34068 0.34103 0.34226 0.34280 0.34349 0.34400 0.34443 0.34583 0.34812 0.34836 0.34859 0.34936 0.34978 0.35093 0.35217 0.35349 0.35414 0.35559 0.35674 0.35987 0.37195 0.37655 0.39953 0.42047 0.45241 0.46285 0.47574 0.47839 0.81781 -1.92866429e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.05243 2.62665 2.63742 2.65991 2.05263 2.62270 2.05015 2.63791 3.09733 2.62990 2.05394 2.79168 2.40653 3.10926 3.09840 2.05804 2.06152 2.06104 2.80011 2.06061 2.06153 2.06012 2.80429 2.00934 2.89749 2.89818 2.08027 2.07560 2.07747 2.07591 2.07174 2.07618 2.07353 2.89890 2.89559 2.08520 2.07784 2.07611 2.07259 2.07665 2.07558 2.06969 2.09122 2.08818 2.10378 2.14140 2.07439 2.06736 2.07902 2.10717 2.09697 1.98875 2.13711 2.15732 2.06488 2.09983 2.11847 2.18841 2.01178 2.08266 1.91293 1.94985 1.92212 1.82412 1.82550 2.02029 1.92220 1.92065 1.88924 1.91753 1.90017 1.91370 1.92271 1.92047 1.91230 1.92249 1.90275 1.88256 1.99194 1.96606 1.74713 1.97469 1.90686 1.85706 1.96456 1.99432 1.85478 1.91366 1.86094 1.86709 1.93916 1.93519 1.96635 1.88059 1.87107 1.86741 1.94759 1.95561 1.93867 1.87786 1.87422 1.86562 1.94806 1.96539 1.89641 1.91485 1.86581 1.86880 1.92494 1.96621 1.94589 1.86915 1.87615 1.87746 1.95866 1.92996 1.95025 1.87390 1.87634 1.87060 -3.13829 0.01210 0.00816 -3.12463 -3.13001 0.00373 0.00674 3.14047 -0.01595 3.13086 3.11687 -0.01950 -0.01216 3.12712 3.13724 -0.00666 0.01031 -3.10295 -3.13657 0.03336 2.97337 -1.29650 0.97419 -0.16250 1.85082 -2.16168 0.00344 3.11564 -3.13582 -0.02361 -2.07740 1.92279 -0.04335 1.09069 -1.19231 3.12474 -1.01289 1.18478 -3.04373 1.05418 -3.03134 -0.97666 3.05167 -1.03384 1.02083 1.03556 -3.08482 -1.01759 -1.01849 1.14431 -3.07165 -3.01519 -0.85239 1.21484 0.89193 -3.11250 -1.04722 2.98138 -1.02305 1.04223 -1.20351 1.07524 3.14052 1.13855 -1.15311 3.03608 -3.03927 0.95225 -1.14174 -0.95187 3.03965 0.94566 -0.99578 1.09512 -3.09567 3.04679 -1.14549 0.94690 1.03137 3.12227 -1.06852 0.92610 3.03322 -1.16470 -3.13303 -1.02591 1.05936 -1.12152 0.98560 3.07087 1.07807 -3.11773 -1.00487 -1.11296 0.97443 3.08729 -3.13363 -1.04624 1.06662 -3.08999 -0.99812 1.08400 -0.90893 1.18294 -3.01812 1.10985 -3.08147 -0.99934 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00004 0.00007 -0.00005 -0.00001 0.00004 -0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00005 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00000 0.00005 0.00003 0.00004 -0.00002 0.00000 -0.00006 -0.00008 0.00005 -0.00006 0.00007 -0.00002 -0.00004 0.00004 0.00002 0.00007 0.00004 -0.00007 -0.00010 -0.00000 0.00005 -0.00003 0.00015 0.00020 0.00012 -0.00002 0.00000 -0.00000 0.00003 0.00005 0.00009 0.00005 0.00003 0.00007 0.00002 -0.00002 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00035 0.00036 0.00033 0.00032 0.00032 0.00030 0.00035 0.00035 0.00032 -0.00014 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00006 -0.00004 -0.00002 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 -0.00007 -0.00005 -0.00005 -0.00008 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00007 -0.00009 -0.00009 -0.00004 -0.00007 -0.00007 -0.00006 -0.00009 -0.00009 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00007 0.00007 0.00005 0.00010 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 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0.00007 0.00006 0.00003 0.00006 0.00005 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00005 -0.00000 -0.00003 -0.00004 0.00000 -0.00005 -0.00007 -0.00002 0.00006 0.00003 0.00002 0.00011 0.00008 0.00007 0.00007 0.00004 0.00003 -0.00000 0.00004 0.00006 -0.00006 -0.00002 -0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00004 0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00005 -0.00007 -0.00004 0.00001 -0.00000 0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00005 0.00001 -0.00001 -0.00008 0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00009 0.00004 0.00008 0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00012 -0.00010 -0.00016 0.00010 0.00006 0.00005 0.00014 0.00010 0.00009 0.00002 0.00009 0.00001 0.00007 0.00014 0.00013 0.00004 0.00008 0.00008 -0.00002 0.00004 -0.00000 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00001 0.00004 0.00037 0.00041 0.00038 0.00035 0.00039 0.00035 0.00037 0.00041 0.00038 -0.00015 -0.00012 -0.00010 -0.00016 -0.00012 -0.00011 -0.00015 -0.00011 -0.00010 -0.00009 -0.00009 -0.00002 -0.00011 -0.00011 -0.00004 -0.00010 -0.00010 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00007 -0.00005 -0.00003 -0.00010 -0.00009 -0.00007 -0.00010 -0.00009 -0.00006 -0.00006 -0.00000 -0.00001 -0.00011 -0.00006 -0.00006 -0.00008 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00006 0.00006 0.00003 0.00005 0.00005 2.05243 2.62665 2.63743 2.65993 2.05264 2.62270 2.05015 2.63789 3.09733 2.62990 2.05395 2.79168 2.40648 3.10919 3.09836 2.05805 2.06152 2.06104 2.80014 2.06061 2.06153 2.06013 2.80430 2.00927 2.89751 2.89819 2.08028 2.07560 2.07747 2.07592 2.07174 2.07619 2.07352 2.89891 2.89560 2.08521 2.07783 2.07612 2.07259 2.07666 2.07557 2.06969 2.09121 2.08819 2.10378 2.14140 2.07439 2.06736 2.07901 2.10718 2.09696 1.98873 2.13713 2.15732 2.06487 2.09983 2.11848 2.18844 2.01175 2.08266 1.91293 1.94986 1.92211 1.82407 1.82554 2.02029 1.92220 1.92066 1.88923 1.91755 1.90017 1.91368 1.92270 1.92048 1.91231 1.92251 1.90273 1.88257 1.99191 1.96611 1.74715 1.97468 1.90678 1.85712 1.96455 1.99430 1.85480 1.91365 1.86094 1.86712 1.93916 1.93519 1.96635 1.88058 1.87108 1.86740 1.94759 1.95564 1.93864 1.87786 1.87421 1.86564 1.94807 1.96542 1.89639 1.91485 1.86581 1.86877 1.92496 1.96623 1.94586 1.86917 1.87611 1.87746 1.95865 1.92996 1.95022 1.87392 1.87635 1.87061 -3.13831 0.01210 0.00813 -3.12464 -3.13003 0.00371 0.00672 3.14046 -0.01589 3.13095 3.11692 -0.01942 -0.01214 3.12715 3.13726 -0.00663 0.01025 -3.10307 -3.13666 0.03320 2.97347 -1.29644 0.97424 -0.16236 1.85091 -2.16159 0.00346 3.11573 -3.13581 -0.02354 -2.07726 1.92292 -0.04331 1.09077 -1.19223 3.12472 -1.01286 1.18478 -3.04370 1.05420 -3.03135 -0.97665 3.05172 -1.03384 1.02087 1.03594 -3.08441 -1.01722 -1.01814 1.14470 -3.07129 -3.01482 -0.85198 1.21522 0.89178 -3.11262 -1.04733 2.98122 -1.02317 1.04212 -1.20366 1.07513 3.14042 1.13846 -1.15320 3.03606 -3.03939 0.95214 -1.14178 -0.95197 3.03956 0.94563 -0.99580 1.09510 -3.09570 3.04682 -1.14547 0.94692 1.03137 3.12227 -1.06853 0.92603 3.03317 -1.16473 -3.13313 -1.02600 1.05929 -1.12161 0.98552 3.07081 1.07801 -3.11773 -1.00488 -1.11307 0.97437 3.08723 -3.13371 -1.04627 1.06659 -3.08999 -0.99810 1.08402 -0.90888 1.18300 -3.01806 1.10988 -3.08142 -0.99930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001469 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.570045e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0861 1.39 1.3957 1.4076 1.0862 1.3879 1.0849 1.3959 1.639 1.3917 1.0869 1.4773 1.2735 1.6453 1.6396 1.0891 1.0909 1.0907 1.4818 1.0904 1.0909 1.0902 1.484 1.0633 1.5333 1.5337 1.1008 1.0984 1.0993 1.0985 1.0963 1.0987 1.0973 1.534 1.5323 1.1034 1.0995 1.0986 1.0968 1.0989 1.0983 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8183 119.6436 120.5375 122.693 118.8539 118.4512 119.1188 120.7321 120.1476 113.9467 122.4474 123.6051 118.3091 120.3114 121.3794 125.3869 115.2663 119.3274 109.6028 111.718 110.1295 104.5141 104.5935 115.7544 110.1337 110.0451 108.2454 109.8665 108.8718 109.6472 110.163 110.035 109.5668 110.1508 109.0198 107.863 114.1298 112.6467 100.1033 113.1416 109.2551 106.4019 112.561 114.2663 106.2708 109.6444 106.6242 106.9764 111.1058 110.8783 112.6636 107.7496 107.2044 106.9944 111.5888 112.0482 111.0776 107.5937 107.3848 106.8922 111.6154 112.6085 108.6561 109.7125 106.9029 107.0744 110.2907 112.6552 111.4911 107.0942 107.4958 107.5706 112.2232 110.5786 111.7411 107.3667 107.5062 107.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.8109 0.6934 0.4673 -179.0284 -179.3361 0.2137 0.3862 179.9359 -0.9138 179.385 178.5837 -1.1174 -0.6967 179.1709 179.7509 -0.3816 0.5907 -177.7858 -179.7121 1.9114 170.3615 -74.2839 55.8171 -9.3106 106.044 -123.855 0.1971 178.513 -179.669 -1.353 -119.0262 110.1678 -2.4838 62.492 -68.3141 179.0343 -58.0345 67.8828 -174.3931 60.3999 -173.6828 -55.9587 174.8477 -59.235 58.4892 59.3334 -176.7473 -58.3038 -58.3553 65.5641 -175.9924 -172.7577 -48.8384 69.6052 51.104 -178.3331 -60.0014 170.8205 -58.6165 59.7152 -68.9562 61.6068 179.9385 65.2343 -66.0683 173.9548 -174.1376 54.5598 -65.4171 -54.538 174.1594 54.1825 -57.054 62.7457 -177.3689 174.5684 -65.6319 54.2535 59.0931 178.8928 -61.2219 53.0616 173.7907 -66.7323 -179.5093 -58.7802 60.6968 -64.2582 56.4709 175.9479 61.769 -178.6328 -57.5748 -63.7677 55.8305 176.8885 -179.5436 -59.9454 61.1126 -177.0435 -57.1882 62.1088 -52.0776 67.7776 -172.9254 63.5896 -176.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ 0.53306 0.32616 0.00732 0.00205 0.00257 1.99656 0.67981 0.74688 0.75661 0.55243 0.48969 0.24564 0.17676 0.42595 0.00284 0.00243 0.00645 0.01321 0.01029 1.99658 0.67871 0.75470 0.74482 0.55405 0.53007 0.20636 0.26629 0.42786 0.00278 0.00510 0.00281 0.01173 0.01322 1.99650 0.67657 0.74538 0.74926 0.57116 0.50487 0.21455 0.23225 0.43509 0.00278 0.00489 0.00399 0.01036 0.01289 1.99704 0.68144 0.76981 0.76244 0.49291 0.54309 0.15598 0.14016 0.34647 0.00282 0.00508 0.00609 0.01311 0.00693 0.53176 0.33617 0.00241 0.00722 0.00264 1.99652 0.67619 0.75978 0.73503 0.57739 0.46655 0.20450 0.22044 0.43823 0.00284 0.00688 0.00307 0.00984 0.01205 0.53248 0.32392 0.00427 0.00508 0.00280 1.99663 0.67644 0.60542 0.79217 0.64683 0.44498 0.10409 0.16982 0.45006 0.00426 0.00490 0.00738 0.02004 0.01545 0.53033 0.33317 0.00248 0.00693 0.00288 1.99705 0.50347 0.47511 0.51807 0.56492 0.25822 0.10674 0.14654 0.15562 0.01564 0.00498 0.01160 0.00718 0.01475 1.99642 0.65922 0.73368 0.69556 0.66411 0.58534 0.33595 0.28523 0.24164 0.00961 0.00554 0.00999 0.01061 0.00454 0.52087 0.28205 0.00271 0.00263 0.00595 0.52576 0.29141 0.00723 0.00196 0.00175 0.52522 0.29547 0.00267 0.00655 0.00178 1.99644 0.65956 0.73296 0.74156 0.61675 0.58673 0.33291 0.35088 0.18172 0.01112 0.00625 0.00984 0.00911 0.00403 0.52472 0.29360 0.00285 0.00616 0.00197 0.52594 0.29262 0.00724 0.00220 0.00149 0.52095 0.27851 0.00249 0.00459 0.00404 1.99722 0.76611 0.83706 0.88128 0.80314 0.83197 0.44436 0.46596 0.40125 0.01124 0.01071 0.00788 0.00969 0.00739 0.52611 0.68905 0.00322 0.00168 0.00109 0.46005 0.19781 0.00447 0.02158 0.00315 1.99712 0.64424 0.66274 0.67076 0.72848 0.58087 0.24555 0.24458 0.32744 0.00714 0.00485 0.00727 0.00432 0.01171 1.99652 0.65109 0.69368 0.69656 0.69905 0.59924 0.32757 0.33195 0.32990 0.01203 0.00186 0.00555 0.00347 0.01037 1.99654 0.64989 0.69964 0.69951 0.69488 0.59745 0.31294 0.33507 0.34020 0.00724 0.00324 0.00888 0.00425 0.00926 0.52851 0.37924 0.00576 0.00298 0.00255 0.52581 0.37072 0.00450 0.00450 0.00233 0.52761 0.36758 0.00234 0.00276 0.00605 0.52654 0.36129 0.00249 0.00454 0.00432 0.52832 0.37264 0.00224 0.00305 0.00588 0.52604 0.36896 0.00477 0.00425 0.00241 1.99717 0.64350 0.66960 0.69616 0.69515 0.58765 0.27327 0.27268 0.28652 0.01006 0.00306 0.00676 0.00726 0.00822 1.99653 0.65146 0.69410 0.69661 0.69879 0.59518 0.33650 0.33930 0.30623 0.00875 0.00315 0.00940 0.00429 0.00755 1.99653 0.65081 0.69559 0.69844 0.69920 0.59460 0.33113 0.30825 0.33941 0.00610 0.00126 0.01165 0.00904 0.00490 0.52661 0.37894 0.00613 0.00283 0.00227 0.52822 0.37213 0.00247 0.00426 0.00442 0.52677 0.36905 0.00411 0.00500 0.00231 0.52861 0.37709 0.00232 0.00408 0.00476 0.52629 0.36983 0.00623 0.00261 0.00236 0.52723 0.35980 0.00245 0.00316 0.00579 0.53189 0.38657 0.00461 0.00442 0.00311 0.53144 0.39787 0.00615 0.00311 0.00286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.128842 -0.105538 -0.195091 -0.160514 0.076632 0.119798 -0.109316 0.131447 0.061521 0.124204 0.220112 -0.237454 0.185795 0.171888 0.168308 -0.239868 0.170695 0.170501 0.189414 -0.475262 -0.221167 0.312934 -0.137073 -0.358840 -0.358996 0.080952 0.092142 0.093655 0.100813 0.087877 0.093571 -0.157050 -0.347852 -0.346903 0.083221 0.088504 0.092757 0.083134 0.092673 0.101562 0.069406 0.058567 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.334979 -0.329386 -0.325911 -0.307090 -0.286364 0.061271 0.072308 0.132416 0.165970 0.179482 1.189161 1.198636 1.185618 1.207161 1.272673 1.349370 1.364315 1.001536 1.159008 0.973466 6.241323339991D+02 2.2927 -8.8085 1.1080 9.1692 -73.3635 -122.0667 -108.1826 -45.3371 5.0609 0.7510 27.8408 -20.8624 -6.9783 -45.3371 5.0609 0.7510 -1071.1354 -599.1413 57.2549 -542.2744 -407.6537 43.9453 -453.6090 -189.0973 18.6297 2.0106 -10822.4006 -4598.0269 -1403.9242 -3559.8738 358.3526 -2737.0898 142.1558 238.4989 157.7633 -3362.6805 -2373.7173 -991.4627 55.1303 55.6544 -847.6878 0 -628.5762249 6.606E-9 5.307E-6 20.6989211,-15.5106958,-5.1882253,-33.707043,3.7626584,0.5583526 C01 [X(C14H26B1N1)] 0.9020303 -3.4655371 0.4359387 0.000000988 -0.000002542 -0.000002071 0.000000925 0.000002137 -0.000000694 -0.000006217 -0.000007695 -0.000000128 0.000003438 -0.000005700 -0.000002617 0.000011240 -0.000001525 -0.000005893 -0.000001571 0.000000098 -0.000002192 0.000003831 -0.000003950 0.000000534 0.000003696 -0.000003840 -0.000001135 -0.000007432 0.000004642 -0.000004447 0.000003082 -0.000002508 -0.000000828 0.000004716 0.000002599 0.000000530 0.000009585 -0.000002202 -0.000009014 0.000001045 0.000004240 -0.000002374 0.000002723 0.000004865 -0.000000064 0.000002850 0.000001078 0.000002135 0.000004658 -0.000003064 0.000000574 0.000003015 0.000001332 0.000000823 0.000000212 0.000000609 -0.000000826 -0.000000122 0.000001594 0.000000547 0.000001581 0.000033064 0.000016500 -0.000007147 0.000000846 -0.000002781 -0.000004986 -0.000020518 -0.000004928 0.000001659 -0.000003832 0.000015857 0.000004268 -0.000001276 0.000001009 -0.000002492 -0.000001655 -0.000004397 0.000000125 0.000001568 0.000001970 -0.000000129 -0.000000804 0.000000317 -0.000000804 0.000001869 -0.000002238 -0.000002650 0.000000649 0.000001704 -0.000002714 0.000002061 -0.000000126 0.000001875 -0.000002198 0.000001628 0.000000304 -0.000009074 -0.000006121 0.000002321 0.000007057 0.000000625 0.000001795 0.000004501 0.000000529 -0.000004269 -0.000002817 0.000001297 -0.000003833 -0.000000837 0.000002773 -0.000000794 -0.000002229 0.000000039 -0.000006426 0.000001130 0.000003458 -0.000006681 0.000001157 0.000001078 -0.000006814 -0.000000951 -0.000000308 0.000001242 0.000002073 0.000000176 -0.000006092 0.000000047 -0.000000919 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3356,.7757,.1124;1.4019,.5705,.093;2.3049,1.6178,-.0476;1.8542,-.7442,.2154;3.6981,1.4207,-.0841;1.9235,2.6319,-.1247;3.2196,-.9926,.2031;1.1523,-1.5639,.3263;4.0854,.0867,.0534;3.5936,-2.0074,.3106;4.757,2.6587,-.2649;6.0314,-1.0114,-1.0306;5.6468,-.6161,-1.9697;7.1222,-.9952,-1.0351;5.6764,-2.0317,-.8812;6.0395,-.5685,1.4045;5.6199,-1.5421,1.6596;7.1287,-.6236,1.378;5.7188,.1783,2.1311;5.5439,-.1479,.0705;5.9428,2.2392,-.066;5.8942,.8445,-.0808;4.7736,3.225,-1.8096;5.1291,2.138,-2.8309;3.4802,3.9302,-2.2363;6.1017,1.6823,-2.601;4.3753,1.3378,-2.8298;5.1859,2.5243,-3.8577;3.2006,4.7215,-1.531;3.5691,4.3882,-3.231;2.6427,3.223,-2.2846;4.5151,3.7832,.9036;4.6941,3.1882,2.3062;5.4238,5.0062,.7412;5.7215,2.8185,2.4353;4.5123,3.9219,3.1035;4.0159,2.3426,2.4735;5.2935,5.7319,1.5561;6.4799,4.7047,.7365;5.2331,5.5311,-.2009;5.5784,3.9748,-1.8546;3.4738,4.1422,.8379; Gaussian 16 GINC-IRENE3730 ZOUBRITL Me_iPr-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3356,.7757,.1124;1.4019,.5705,.093;2.3049,1.6178,-.0476;1.8542,-.7442,.2154;3.6981,1.4207,-.0841;1.9235,2.6319,-.1247;3.2196,-.9926,.2031;1.1523,-1.5639,.3263;4.0854,.0867,.0534;3.5936,-2.0074,.3106;4.757,2.6587,-.2649;6.0314,-1.0114,-1.0306;5.6468,-.6161,-1.9697;7.1222,-.9952,-1.0351;5.6764,-2.0317,-.8812;6.0395,-.5685,1.4045;5.6199,-1.5421,1.6596;7.1287,-.6236,1.378;5.7188,.1783,2.1311;5.5439,-.1479,.0705;5.9428,2.2392,-.066;5.8942,.8445,-.0808;4.7736,3.225,-1.8096;5.1291,2.138,-2.8309;3.4802,3.9302,-2.2363;6.1017,1.6823,-2.601;4.3753,1.3378,-2.8298;5.1859,2.5243,-3.8577;3.2006,4.7215,-1.531;3.5691,4.3882,-3.231;2.6427,3.223,-2.2846;4.5151,3.7832,.9036;4.6941,3.1882,2.3062;5.4238,5.0062,.7412;5.7215,2.8185,2.4353;4.5123,3.9219,3.1035;4.0159,2.3426,2.4735;5.2935,5.7319,1.5561;6.4799,4.7047,.7365;5.2331,5.5311,-.2009;5.5784,3.9748,-1.8546;3.4738,4.1422,.8379; Me_iPr-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0861 1.39 1.3957 1.4076 1.0862 1.3879 1.0849 1.3959 1.639 1.3917 1.0869 1.4773 1.2735 1.6453 1.6396 1.0891 1.0909 1.0907 1.4818 1.0904 1.0909 1.0902 1.484 1.0633 1.5333 1.5337 1.1008 1.0984 1.0993 1.0985 1.0963 1.0987 1.0973 1.534 1.5323 1.1034 1.0995 1.0986 1.0968 1.0989 1.0983 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8183 119.6436 120.5375 122.693 118.8539 118.4512 119.1188 120.7321 120.1476 113.9467 122.4474 123.6051 118.3091 120.3114 121.3794 125.3869 115.2663 119.3274 109.6028 111.718 110.1295 104.5141 104.5935 115.7544 110.1337 110.0451 108.2454 109.8665 108.8718 109.6472 110.163 110.035 109.5668 110.1508 109.0198 107.863 114.1298 112.6467 100.1033 113.1416 109.2551 106.4019 112.561 114.2663 106.2708 109.6444 106.6242 106.9764 111.1058 110.8783 112.6636 107.7496 107.2044 106.9944 111.5888 112.0482 111.0776 107.5937 107.3848 106.8922 111.6154 112.6085 108.6561 109.7125 106.9029 107.0744 110.2907 112.6552 111.4911 107.0942 107.4958 107.5706 112.2232 110.5786 111.7411 107.3667 107.5062 107.1773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -179.8109 0.6934 0.4673 -179.0284 -179.3361 0.2137 0.3862 179.9359 -0.9138 179.385 178.5837 -1.1174 -0.6967 179.1709 179.7509 -0.3816 0.5907 -177.7858 -179.7121 1.9114 170.3615 -74.2839 55.8171 -9.3106 106.044 -123.855 0.1971 178.513 -179.669 -1.353 -119.0262 110.1678 -2.4838 62.492 -68.3141 179.0343 -58.0345 67.8828 -174.3931 60.3999 -173.6828 -55.9587 174.8477 -59.235 58.4892 59.3334 -176.7473 -58.3038 -58.3553 65.5641 -175.9924 -172.7577 -48.8384 69.6052 51.104 -178.3331 -60.0014 170.8205 -58.6165 59.7152 -68.9562 61.6068 179.9385 65.2343 -66.0683 173.9548 -174.1376 54.5598 -65.4171 -54.538 174.1594 54.1825 -57.054 62.7457 -177.3689 174.5684 -65.6319 54.2535 59.0931 178.8928 -61.2219 53.0616 173.7907 -66.7323 -179.5093 -58.7802 60.6968 -64.2582 56.4709 175.9479 61.769 -178.6328 -57.5748 -63.7677 55.8305 176.8885 -179.5436 -59.9454 61.1126 -177.0435 -57.1882 62.1088 -52.0776 67.7776 -172.9254 63.5896 -176.5552 -57.2582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00257 0.00301 0.00344 0.00361 0.00392 0.00515 0.00554 0.00774 0.01223 0.01725 0.01745 0.01935 0.02161 0.02505 0.02701 0.02782 0.02873 0.03052 0.03117 0.03242 0.03561 0.03643 0.04023 0.04104 0.04170 0.04290 0.04674 0.04683 0.04694 0.04712 0.04744 0.04747 0.04783 0.04822 0.04882 0.04895 0.04923 0.04962 0.05130 0.05607 0.05825 0.07071 0.11215 0.11845 0.11908 0.11959 0.12199 0.12209 0.12389 0.12525 0.12667 0.12831 0.12979 0.13412 0.13633 0.13946 0.14021 0.14157 0.14518 0.14874 0.14985 0.15372 0.15542 0.15906 0.16273 0.16926 0.17182 0.17510 0.17697 0.18075 0.18197 0.18393 0.19416 0.19547 0.19724 0.20602 0.21241 0.23132 0.24660 0.25660 0.26145 0.28159 0.28531 0.28946 0.29925 0.30057 0.32149 0.32599 0.32820 0.33015 0.33097 0.33110 0.33214 0.33273 0.33419 0.33710 0.33723 0.33796 0.34045 0.34194 0.34484 0.34605 0.35280 0.35359 0.35445 0.35642 0.35760 0.36144 0.36323 0.36377 0.36547 0.36624 0.36890 0.39911 0.43039 0.47161 0.49154 0.52452 0.84251 Angle between quadratic step and forces= 72.47 degrees. 1 2 0.00023387 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.05243 2.62665 2.63742 2.65991 2.05263 2.62270 2.05015 2.63791 3.09733 2.62990 2.05394 2.79168 2.40653 3.10926 3.09840 2.05804 2.06152 2.06104 2.80011 2.06061 2.06153 2.06012 2.80429 2.00934 2.89749 2.89818 2.08027 2.07560 2.07747 2.07591 2.07174 2.07618 2.07353 2.89890 2.89559 2.08520 2.07784 2.07611 2.07259 2.07665 2.07558 2.06969 2.09122 2.08818 2.10378 2.14140 2.07439 2.06736 2.07902 2.10717 2.09697 1.98875 2.13711 2.15732 2.06488 2.09983 2.11847 2.18841 2.01178 2.08266 1.91293 1.94985 1.92212 1.82412 1.82550 2.02029 1.92220 1.92065 1.88924 1.91753 1.90017 1.91370 1.92271 1.92047 1.91230 1.92249 1.90275 1.88256 1.99194 1.96606 1.74713 1.97469 1.90686 1.85706 1.96456 1.99432 1.85478 1.91366 1.86094 1.86709 1.93916 1.93519 1.96635 1.88059 1.87107 1.86741 1.94759 1.95561 1.93867 1.87786 1.87422 1.86562 1.94806 1.96539 1.89641 1.91485 1.86581 1.86880 1.92494 1.96621 1.94589 1.86915 1.87615 1.87746 1.95866 1.92996 1.95025 1.87390 1.87634 1.87060 -3.13829 0.01210 0.00816 -3.12463 -3.13001 0.00373 0.00674 3.14047 -0.01595 3.13086 3.11687 -0.01950 -0.01216 3.12712 3.13724 -0.00666 0.01031 -3.10295 -3.13657 0.03336 2.97337 -1.29650 0.97419 -0.16250 1.85082 -2.16168 0.00344 3.11564 -3.13582 -0.02361 -2.07740 1.92279 -0.04335 1.09069 -1.19231 3.12474 -1.01289 1.18478 -3.04373 1.05418 -3.03134 -0.97666 3.05167 -1.03384 1.02083 1.03556 -3.08482 -1.01759 -1.01849 1.14431 -3.07165 -3.01519 -0.85239 1.21484 0.89193 -3.11250 -1.04722 2.98138 -1.02305 1.04223 -1.20351 1.07524 3.14052 1.13855 -1.15311 3.03608 -3.03927 0.95225 -1.14174 -0.95187 3.03965 0.94566 -0.99578 1.09512 -3.09567 3.04679 -1.14549 0.94690 1.03137 3.12227 -1.06852 0.92610 3.03322 -1.16470 -3.13303 -1.02591 1.05936 -1.12152 0.98560 3.07087 1.07807 -3.11773 -1.00487 -1.11296 0.97443 3.08729 -3.13363 -1.04624 1.06662 -3.08999 -0.99812 1.08400 -0.90893 1.18294 -3.01812 1.10985 -3.08147 -0.99934 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00009 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00004 0.00007 0.00002 -0.00000 -0.00009 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00012 0.00004 0.00012 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00009 -0.00013 -0.00018 0.00001 -0.00002 -0.00003 0.00010 0.00008 0.00006 0.00002 0.00007 0.00001 0.00006 0.00018 0.00017 0.00008 0.00014 0.00012 0.00003 0.00006 0.00002 0.00006 0.00005 0.00001 0.00005 0.00010 0.00006 0.00010 0.00032 0.00036 0.00033 0.00031 0.00035 0.00033 0.00030 0.00034 0.00032 -0.00023 -0.00018 -0.00018 -0.00024 -0.00019 -0.00020 -0.00023 -0.00018 -0.00018 -0.00021 -0.00021 -0.00013 -0.00023 -0.00022 -0.00015 -0.00022 -0.00021 -0.00013 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 -0.00004 -0.00003 -0.00010 -0.00008 -0.00006 -0.00010 -0.00008 -0.00006 -0.00009 -0.00003 -0.00004 -0.00014 -0.00008 -0.00009 -0.00011 -0.00005 -0.00006 0.00004 0.00006 0.00005 0.00007 0.00009 0.00008 0.00005 0.00007 0.00007 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00002 0.00001 -0.00000 0.00000 0.00005 -0.00000 -0.00000 0.00000 -0.00001 -0.00009 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00004 0.00007 0.00002 -0.00000 -0.00009 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00012 0.00004 0.00012 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00009 -0.00013 -0.00018 0.00001 -0.00002 -0.00003 0.00010 0.00008 0.00006 0.00002 0.00007 0.00001 0.00006 0.00018 0.00017 0.00008 0.00014 0.00012 0.00003 0.00006 0.00002 0.00006 0.00005 0.00001 0.00005 0.00010 0.00006 0.00010 0.00032 0.00036 0.00033 0.00031 0.00035 0.00033 0.00030 0.00034 0.00032 -0.00023 -0.00018 -0.00018 -0.00024 -0.00019 -0.00020 -0.00023 -0.00018 -0.00018 -0.00021 -0.00021 -0.00013 -0.00023 -0.00022 -0.00015 -0.00022 -0.00021 -0.00013 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 -0.00004 -0.00003 -0.00010 -0.00008 -0.00006 -0.00010 -0.00008 -0.00006 -0.00009 -0.00003 -0.00004 -0.00014 -0.00008 -0.00009 -0.00011 -0.00005 -0.00006 0.00004 0.00006 0.00005 0.00007 0.00009 0.00008 0.00005 0.00007 0.00007 2.05243 2.62664 2.63743 2.65993 2.05264 2.62270 2.05015 2.63789 3.09734 2.62991 2.05395 2.79168 2.40647 3.10920 3.09837 2.05805 2.06152 2.06104 2.80016 2.06061 2.06153 2.06013 2.80429 2.00925 2.89750 2.89819 2.08028 2.07560 2.07748 2.07592 2.07174 2.07618 2.07352 2.89891 2.89560 2.08521 2.07783 2.07611 2.07260 2.07665 2.07557 2.06969 2.09121 2.08818 2.10378 2.14140 2.07439 2.06736 2.07901 2.10718 2.09697 1.98872 2.13713 2.15732 2.06487 2.09983 2.11848 2.18844 2.01176 2.08265 1.91293 1.94986 1.92208 1.82409 1.82556 2.02030 1.92220 1.92067 1.88922 1.91756 1.90016 1.91368 1.92270 1.92047 1.91231 1.92251 1.90274 1.88256 1.99190 1.96612 1.74716 1.97469 1.90678 1.85711 1.96455 1.99432 1.85479 1.91364 1.86094 1.86712 1.93916 1.93518 1.96636 1.88059 1.87109 1.86740 1.94760 1.95565 1.93863 1.87786 1.87421 1.86564 1.94805 1.96542 1.89639 1.91486 1.86580 1.86877 1.92496 1.96624 1.94586 1.86917 1.87611 1.87745 1.95865 1.92996 1.95022 1.87393 1.87635 1.87061 -3.13830 0.01209 0.00815 -3.12465 -3.13002 0.00370 0.00672 3.14045 -0.01591 3.13098 3.11691 -0.01938 -0.01215 3.12715 3.13727 -0.00663 0.01027 -3.10304 -3.13669 0.03318 2.97338 -1.29652 0.97416 -0.16240 1.85089 -2.16162 0.00346 3.11571 -3.13581 -0.02356 -2.07721 1.92296 -0.04327 1.09083 -1.19219 3.12477 -1.01283 1.18480 -3.04367 1.05423 -3.03133 -0.97661 3.05177 -1.03378 1.02093 1.03588 -3.08447 -1.01726 -1.01818 1.14466 -3.07132 -3.01489 -0.85205 1.21516 0.89170 -3.11268 -1.04740 2.98114 -1.02324 1.04203 -1.20374 1.07506 3.14034 1.13834 -1.15332 3.03595 -3.03950 0.95202 -1.14189 -0.95208 3.03944 0.94553 -0.99579 1.09510 -3.09571 3.04682 -1.14548 0.94690 1.03137 3.12226 -1.06855 0.92604 3.03318 -1.16472 -3.13313 -1.02599 1.05930 -1.12161 0.98552 3.07081 1.07798 -3.11776 -1.00491 -1.11310 0.97435 3.08720 -3.13374 -1.04630 1.06656 -3.08996 -0.99807 1.08406 -0.90886 1.18303 -3.01803 1.10990 -3.08140 -0.99928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001402 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.013143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0861 1.39 1.3957 1.4076 1.0862 1.3879 1.0849 1.3959 1.639 1.3917 1.0869 1.4773 1.2735 1.6453 1.6396 1.0891 1.0909 1.0907 1.4818 1.0904 1.0909 1.0902 1.484 1.0633 1.5333 1.5337 1.1008 1.0984 1.0993 1.0985 1.0963 1.0987 1.0973 1.534 1.5323 1.1034 1.0995 1.0986 1.0968 1.0989 1.0983 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8183 119.6436 120.5375 122.693 118.8539 118.4512 119.1188 120.7321 120.1476 113.9467 122.4474 123.6051 118.3091 120.3114 121.3794 125.3869 115.2663 119.3274 109.6028 111.718 110.1295 104.5141 104.5935 115.7544 110.1337 110.0451 108.2454 109.8665 108.8718 109.6472 110.163 110.035 109.5668 110.1508 109.0198 107.863 114.1298 112.6467 100.1033 113.1416 109.2551 106.4019 112.561 114.2663 106.2708 109.6444 106.6242 106.9764 111.1058 110.8783 112.6636 107.7496 107.2044 106.9944 111.5888 112.0482 111.0776 107.5937 107.3848 106.8922 111.6154 112.6085 108.6561 109.7125 106.9029 107.0744 110.2907 112.6552 111.4911 107.0942 107.4958 107.5706 112.2232 110.5786 111.7411 107.3667 107.5062 107.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.8109 0.6934 0.4673 -179.0284 -179.3361 0.2137 0.3862 179.9359 -0.9138 179.385 178.5837 -1.1174 -0.6967 179.1709 179.7509 -0.3816 0.5907 -177.7858 -179.7121 1.9114 170.3615 -74.2839 55.8171 -9.3106 106.044 -123.855 0.1971 178.513 -179.669 -1.353 -119.0262 110.1678 -2.4838 62.492 -68.3141 179.0343 -58.0345 67.8828 -174.3931 60.3999 -173.6828 -55.9587 174.8477 -59.235 58.4892 59.3334 -176.7473 -58.3038 -58.3553 65.5641 -175.9924 -172.7577 -48.8384 69.6052 51.104 -178.3331 -60.0014 170.8205 -58.6165 59.7152 -68.9562 61.6068 179.9385 65.2343 -66.0683 173.9548 -174.1376 54.5598 -65.4171 -54.538 174.1594 54.1825 -57.054 62.7457 -177.3689 174.5684 -65.6319 54.2535 59.0931 178.8928 -61.2219 53.0616 173.7907 -66.7323 -179.5093 -58.7802 60.6968 -64.2582 56.4709 175.9479 61.769 -178.6328 -57.5748 -63.7677 55.8305 176.8885 -179.5436 -59.9454 61.1126 -177.0435 -57.1882 62.1088 -52.0776 67.7776 -172.9254 63.5896 -176.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086100 0.000000 2.147781 1.389966 0.000000 2.151035 1.395661 2.418932 0.000000 3.429486 2.454947 1.407565 2.859453 0.000000 2.454253 2.137528 1.086205 3.393901 2.148918 0.000000 3.384195 2.399841 2.777329 1.387873 2.476967 3.863189 0.000000 2.487286 2.161572 3.404653 1.084893 3.944341 4.289909 2.148392 0.000000 3.813096 2.727054 2.350499 2.386398 1.395920 3.344227 1.391683 3.376740 0.000000 4.289483 3.390609 3.864101 2.151789 3.452384 4.949965 1.086900 2.481303 2.166421 0.000000 4.820438 3.967995 2.672689 4.498473 1.639038 2.837010 3.989264 5.583355 2.677249 4.843311 0.000000 6.078060 5.019649 4.665380 4.367263 3.500732 5.564981 3.070614 5.094378 2.483491 2.955366 3.959814 0.000000 5.872091 4.866372 4.455690 4.378900 3.391378 5.274142 3.279344 5.135250 2.650456 3.369180 3.797741 1.089070 0.000000 7.107139 6.037020 5.568627 5.420193 4.297161 6.404018 4.094307 6.149549 3.402568 3.909832 4.420313 1.090907 1.787191 0.000000 6.115036 5.098215 5.037970 4.179657 4.058124 6.033759 2.879483 4.705830 2.809340 2.399831 4.819296 1.090655 1.786019 1.785572 0.000000 6.000876 4.952159 4.564571 4.354417 3.413916 5.433406 3.094268 5.102723 2.464307 3.041300 3.853136 2.475096 3.397345 2.703028 2.738084 0.000000 5.974159 4.970807 4.887650 4.111332 3.938588 5.854044 2.860917 4.662414 2.754548 2.478416 4.700601 2.772826 3.745732 3.133322 2.588149 1.090429 0.000000 7.050220 5.989354 5.506794 5.402381 4.252722 6.320591 4.098394 6.140618 3.394130 3.943485 4.370107 2.675025 3.661051 2.441599 3.032408 1.090915 1.788630 0.000000 5.780189 4.789847 4.298031 4.410847 3.245549 5.050972 3.366548 5.210132 2.644373 3.550805 3.580217 3.392550 4.177655 3.656733 3.736261 1.090170 1.786624 1.788285 0.000000 5.289739 4.203853 3.690899 3.740342 2.427216 4.568657 2.476522 4.621334 1.477294 2.705398 2.934110 1.481754 2.095745 2.105080 2.114678 1.483969 2.115434 2.108893 2.093589 0.000000 5.797793 4.840378 3.690617 5.069135 2.389301 4.038817 4.234654 6.129161 2.845589 4.867712 1.273482 3.391842 3.444523 3.576589 4.356193 3.170950 4.168992 3.418652 3.020651 2.424078 0.000000 5.562441 4.504009 3.671832 4.351261 2.270443 4.354674 3.257150 5.334094 1.965734 3.685104 2.149090 2.089341 2.400584 2.409037 2.993483 2.055208 2.966561 2.409843 2.316653 1.063297 1.395599 0.000000 5.421177 4.694093 3.432528 5.327097 2.718355 3.363552 4.924829 6.372598 3.713995 5.767706 1.645348 4.487320 3.942405 4.891488 5.413948 5.130689 5.956329 5.524445 5.069977 3.937630 2.319305 3.148255 0.000000 5.787660 4.989809 3.999197 5.320903 3.179145 4.224126 4.759412 6.283920 3.690074 5.423261 2.644609 3.738150 2.931708 4.124869 4.635516 5.108094 5.826600 5.416608 5.367399 3.716914 2.883917 3.133938 1.533286 0.000000 5.035520 4.586172 3.394015 5.523127 3.313171 2.927120 5.500236 6.494001 4.514656 6.461840 2.670836 5.690463 5.043216 6.242346 6.496505 6.328020 7.050068 6.863809 6.177530 5.119688 3.692444 4.471602 1.533650 2.506817 0.000000 6.436774 5.530006 4.575952 5.644502 3.489982 4.948804 4.829474 6.603269 3.695539 5.327451 2.866896 3.118748 2.426506 3.265347 4.114907 4.594987 5.364861 4.712143 4.980031 3.285934 2.600333 2.663877 2.184085 1.098361 3.472464 0.000000 5.029133 4.239406 3.479331 4.468099 2.829165 3.873461 3.995607 5.363686 3.156326 4.654446 2.910191 3.390903 2.484778 4.026070 4.104131 4.932816 5.477047 5.397552 5.268709 3.461850 3.302745 3.179218 2.181970 1.099350 2.806044 1.775159 0.000000 6.507288 5.808921 4.861967 6.194589 4.203705 4.958829 5.720539 7.105579 4.738126 6.359758 3.620830 4.605208 3.693083 4.909499 5.464215 6.163175 6.867678 6.410634 6.453886 4.764373 3.877028 4.193847 2.203579 1.098526 2.741288 1.768310 1.766714 0.000000 5.145713 4.806608 3.554670 5.893748 3.638144 2.823985 5.971429 6.866704 4.977439 6.987446 2.877548 6.413235 5.887823 6.950253 7.222065 6.682835 7.434125 7.243074 6.355474 5.636216 3.978389 4.938584 2.188901 3.476093 1.096316 4.335667 3.810027 3.766013 0.000000 5.889358 5.506439 4.405423 6.415621 4.327325 3.929621 6.392831 7.343267 5.436686 7.310815 3.633211 6.329307 5.563350 6.813814 7.153911 7.222185 7.955721 7.683240 7.148165 5.947790 4.502247 5.280907 2.196403 2.767134 1.098668 3.759373 3.180552 2.545769 1.771194 0.000000 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Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 8.58D+01 3.09D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 5.65D+00 3.30D-01. 126 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 6.79D-02 3.91D-02. 126 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 5.21D-04 2.23D-03. 126 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.53D-06 1.54D-04. 126 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.05D-08 1.03D-05. 87 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 4.25D-11 5.72D-07. 6 vectors produced by pass 7 Test12= 1.79D-14 1.00D-09 XBig12= 1.64D-13 2.98D-08. 3 vectors produced by pass 8 Test12= 1.79D-14 1.00D-09 XBig12= 6.93D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 852 with 129 vectors. Isotropic polarizability for W= 0.000000 190.36 Bohr**3. 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3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ 0.53306 0.32616 0.00732 0.00205 0.00257 1.99656 0.67981 0.74688 0.75661 0.55243 0.48969 0.24564 0.17676 0.42595 0.00284 0.00243 0.00645 0.01321 0.01029 1.99658 0.67871 0.75470 0.74482 0.55405 0.53007 0.20636 0.26629 0.42786 0.00278 0.00510 0.00281 0.01173 0.01322 1.99650 0.67657 0.74538 0.74926 0.57116 0.50487 0.21455 0.23225 0.43509 0.00278 0.00489 0.00399 0.01036 0.01289 1.99704 0.68144 0.76981 0.76244 0.49291 0.54309 0.15598 0.14016 0.34647 0.00282 0.00508 0.00609 0.01311 0.00693 0.53176 0.33617 0.00241 0.00722 0.00264 1.99652 0.67619 0.75978 0.73503 0.57739 0.46655 0.20450 0.22044 0.43823 0.00284 0.00688 0.00307 0.00984 0.01205 0.53248 0.32392 0.00427 0.00508 0.00280 1.99663 0.67644 0.60542 0.79217 0.64683 0.44498 0.10409 0.16982 0.45006 0.00426 0.00490 0.00738 0.02004 0.01545 0.53033 0.33317 0.00248 0.00693 0.00288 1.99705 0.50347 0.47511 0.51807 0.56492 0.25822 0.10674 0.14654 0.15562 0.01564 0.00498 0.01160 0.00718 0.01475 1.99642 0.65922 0.73368 0.69556 0.66411 0.58534 0.33595 0.28523 0.24164 0.00961 0.00554 0.00999 0.01061 0.00454 0.52087 0.28205 0.00271 0.00263 0.00595 0.52576 0.29141 0.00723 0.00196 0.00175 0.52522 0.29547 0.00267 0.00655 0.00178 1.99644 0.65956 0.73296 0.74156 0.61675 0.58673 0.33291 0.35088 0.18172 0.01112 0.00625 0.00984 0.00911 0.00403 0.52472 0.29360 0.00285 0.00616 0.00197 0.52594 0.29262 0.00724 0.00220 0.00149 0.52095 0.27851 0.00249 0.00459 0.00404 1.99722 0.76611 0.83706 0.88128 0.80314 0.83197 0.44436 0.46596 0.40125 0.01124 0.01071 0.00788 0.00969 0.00739 0.52611 0.68905 0.00322 0.00168 0.00109 0.46005 0.19781 0.00447 0.02158 0.00315 1.99712 0.64424 0.66274 0.67076 0.72848 0.58087 0.24555 0.24458 0.32744 0.00714 0.00485 0.00727 0.00432 0.01171 1.99652 0.65109 0.69368 0.69656 0.69905 0.59924 0.32757 0.33195 0.32990 0.01203 0.00186 0.00555 0.00347 0.01037 1.99654 0.64989 0.69964 0.69951 0.69488 0.59745 0.31294 0.33507 0.34020 0.00724 0.00324 0.00888 0.00425 0.00926 0.52851 0.37924 0.00576 0.00298 0.00255 0.52581 0.37072 0.00450 0.00450 0.00233 0.52761 0.36758 0.00234 0.00276 0.00605 0.52654 0.36129 0.00249 0.00454 0.00432 0.52832 0.37264 0.00224 0.00305 0.00588 0.52604 0.36896 0.00477 0.00425 0.00241 1.99717 0.64350 0.66960 0.69616 0.69515 0.58765 0.27327 0.27268 0.28652 0.01006 0.00306 0.00676 0.00726 0.00822 1.99653 0.65146 0.69410 0.69661 0.69879 0.59518 0.33650 0.33930 0.30623 0.00875 0.00315 0.00940 0.00429 0.00755 1.99653 0.65081 0.69559 0.69844 0.69920 0.59460 0.33113 0.30825 0.33941 0.00610 0.00126 0.01165 0.00904 0.00490 0.52661 0.37894 0.00613 0.00283 0.00227 0.52822 0.37213 0.00247 0.00426 0.00442 0.52677 0.36905 0.00411 0.00500 0.00231 0.52861 0.37709 0.00232 0.00408 0.00476 0.52629 0.36983 0.00623 0.00261 0.00236 0.52723 0.35980 0.00245 0.00316 0.00579 0.53189 0.38657 0.00461 0.00442 0.00311 0.53144 0.39787 0.00615 0.00311 0.00286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.128841 -0.105537 -0.195091 -0.160514 0.076633 0.119798 -0.109316 0.131447 0.061520 0.124204 0.220112 -0.237455 0.185795 0.171888 0.168308 -0.239868 0.170695 0.170501 0.189414 -0.475261 -0.221167 0.312934 -0.137073 -0.358840 -0.358996 0.080952 0.092142 0.093655 0.100813 0.087877 0.093571 -0.157050 -0.347853 -0.346903 0.083221 0.088504 0.092757 0.083134 0.092673 0.101562 0.069405 0.058567 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 32 33 34 C C C C C C B C C N C C C C C C 0.023304 -0.075293 -0.029067 0.076633 0.014888 0.061520 -0.001056 0.288537 0.290742 -0.162327 -0.067668 -0.092090 -0.076736 -0.098482 -0.083371 -0.069534 -0.00000 200.392 4.214 218.833 -1.304 -8.080 151.842 201.539 -0.101 206.815 -1.458 -7.117 144.404 -8.6111 -0.0002 0.0005 0.0006 6.5309 9.3799 52.9731 63.6191 73.4500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9576 63.6060 73.3967 93.7159 114.0460 134.0097 140.0417 150.4418 211.5486 226.1901 232.2780 238.3665 262.8887 270.6401 273.1304 281.3346 299.4638 304.3681 318.8782 356.3062 360.9867 399.6534 409.6329 431.7592 476.2730 509.8627 531.6064 576.6582 596.6437 632.1940 723.5445 765.5049 777.2066 794.0973 828.3280 853.9142 898.9531 927.5600 932.1669 934.1990 943.6729 959.1985 973.3596 983.5704 986.6977 1021.3542 1025.2414 1044.8947 1053.8246 1075.6889 1084.1609 1091.5805 1107.5364 1131.2338 1147.9217 1165.8861 1178.6008 1197.6412 1201.0627 1204.1845 1215.3877 1228.3659 1269.0786 1281.2058 1293.1374 1310.4987 1331.0073 1347.6697 1352.0403 1358.3830 1404.5111 1409.8810 1421.8593 1425.4647 1454.5947 1458.3626 1488.3366 1493.0479 1498.5437 1502.1136 1503.9741 1506.4672 1508.3817 1512.2809 1516.9322 1519.3093 1521.0556 1521.4998 1523.3249 1530.4500 1538.7839 1556.5713 1654.0475 1692.5011 2022.9357 2808.5681 2994.0052 3014.1754 3016.5951 3019.1620 3024.2047 3029.2146 3081.7000 3084.4703 3087.8711 3091.0555 3094.6849 3097.4037 3101.0006 3105.0525 3117.4977 3123.1255 3197.7110 3201.1778 3203.7123 3208.6125 3210.2079 3219.2191 3222.0044 3236.6005 3.4879 3.4585 2.6247 2.6398 2.7403 3.1514 3.2319 2.8968 2.5047 2.2658 1.2266 1.4140 1.3729 1.4989 1.0891 1.3007 1.7439 1.2152 2.1085 3.1836 2.9852 2.2469 2.3766 2.5381 2.7997 3.4111 3.2018 3.5044 3.3642 4.3995 3.6618 2.1721 3.3564 2.0418 2.3656 2.7707 1.3739 1.3037 1.3396 1.5745 1.4912 2.9445 1.3425 1.3521 1.4626 1.3885 1.8605 1.3609 1.7631 1.7915 2.1337 1.3093 2.5021 1.9818 2.3382 1.7693 1.6921 1.2044 1.7167 1.8626 2.2688 1.5894 1.5085 1.6894 1.6970 1.7944 1.4391 2.5940 1.5446 1.3082 1.2744 1.2852 1.2364 1.2350 1.3367 1.1561 1.1799 1.1346 1.0516 1.1210 1.6434 1.0660 1.0583 1.0567 1.0560 1.0590 1.0861 1.0509 1.0582 1.1393 1.6933 1.1476 5.4128 5.8720 1.0685 1.0888 1.0808 1.0379 1.0366 1.0740 1.0397 1.0419 1.1013 1.1012 1.1007 1.1008 1.0993 1.0319 1.0336 1.0995 1.1011 1.0986 1.1065 1.1073 1.0875 1.0891 1.1076 1.1064 1.0935 1.0983 0.0058 0.0082 0.0083 0.0137 0.0210 0.0333 0.0373 0.0386 0.0660 0.0683 0.0390 0.0473 0.0559 0.0647 0.0479 0.0607 0.0921 0.0663 0.1263 0.2381 0.2292 0.2114 0.2350 0.2788 0.3742 0.5225 0.5331 0.6866 0.7056 1.0360 1.1295 0.7499 1.1945 0.7586 0.9563 1.1903 0.6542 0.6609 0.6858 0.8096 0.7824 1.5962 0.7494 0.7707 0.8390 0.8534 1.1522 0.8754 1.1536 1.2213 1.4777 0.9192 1.8083 1.4942 1.8153 1.4170 1.3849 1.0178 1.4591 1.5913 1.9746 1.4130 1.4314 1.6339 1.6719 1.8157 1.5021 2.7758 1.6636 1.4223 1.4812 1.5052 1.4727 1.4785 1.6664 1.4487 1.5399 1.4902 1.3913 1.4903 2.1902 1.4253 1.4187 1.4238 1.4317 1.4403 1.4804 1.4333 1.4468 1.5722 2.3624 1.6383 8.7251 9.9105 2.5762 5.0601 5.7082 5.5556 5.5575 5.7678 5.6023 5.6331 6.1624 6.1729 6.1837 6.1969 6.2027 5.8328 5.8559 6.2456 6.3050 6.3137 6.6664 6.6853 6.5764 6.6065 6.7249 6.7558 6.6881 6.7784 3.6530 0.4188 0.1891 0.8644 0.9824 3.2360 2.7236 5.0696 9.6468 1.0985 0.4406 1.4372 1.1684 0.3133 0.8857 0.8644 0.6347 1.1615 0.6120 2.2918 4.3997 0.9203 4.0404 2.9480 5.7575 4.6985 13.9127 7.9005 1.7282 2.6058 3.8680 29.3032 6.9915 13.9773 1.6767 0.8525 3.5770 1.0585 5.5214 0.6405 4.9764 23.6954 3.3513 1.0648 0.5781 14.0354 26.7859 18.7529 18.4812 8.0051 9.2346 0.9931 5.7719 18.1363 3.4938 7.9929 0.9744 0.6432 3.0173 0.4042 6.3173 44.7286 38.9466 43.3214 0.8932 8.7334 88.9343 18.4336 3.1813 5.1442 1.8731 3.0022 4.0858 0.3294 101.8654 6.8869 23.2932 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Gaussian 16 GINC-IRENE3730 ZOUBRITL Me_iPr-H2 ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 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NProcShared=64 Mem=60GB OldChk=Me_iPr-H2_DZ.chk Chk=Me_iPr-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_iPr-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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-0.00005 -0.00004 -0.00005 -0.00004 -0.00003 0.00004 0.00006 0.00005 0.00003 0.00006 0.00005 0.00002 0.00004 0.00003 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00014 -0.00014 -0.00016 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00006 0.00005 0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 2.05024 2.62209 2.63417 2.65697 2.04993 2.61845 2.04787 2.63218 3.09540 2.62598 2.05126 2.79074 2.40260 3.10627 3.09444 2.05579 2.05971 2.05885 2.79872 2.05851 2.05976 2.05817 2.80314 2.00002 2.89570 2.89662 2.07792 2.07334 2.07555 2.07423 2.06963 2.07453 2.07170 2.89726 2.89380 2.08262 2.07598 2.07437 2.07070 2.07482 2.07430 2.06764 2.09149 2.08803 2.10366 2.14054 2.07353 2.06908 2.07852 2.10733 2.09731 1.99066 2.13354 2.15898 2.06645 2.09802 2.11872 2.18644 2.01415 2.08224 1.91533 1.94820 1.92277 1.82657 1.82445 2.01794 1.92254 1.92045 1.89095 1.91758 1.89894 1.91303 1.92322 1.92073 1.91147 1.92275 1.90156 1.88355 1.99265 1.96557 1.75091 1.97280 1.90748 1.85484 1.96569 1.99494 1.85391 1.91276 1.86089 1.86706 1.93991 1.93606 1.96231 1.88210 1.87131 1.86827 1.94820 1.95205 1.93937 1.87785 1.87586 1.86644 1.94919 1.96527 1.89517 1.91377 1.86730 1.86863 1.92385 1.96286 1.94796 1.87090 1.87707 1.87734 1.95603 1.92926 1.95099 1.87504 1.87703 1.87157 -3.13892 0.01205 0.00756 -3.12465 -3.13038 0.00350 0.00633 3.14021 -0.01424 3.13171 3.11800 -0.01924 -0.01205 3.12774 3.13721 -0.00619 0.00823 -3.10410 -3.13779 0.03306 2.96200 -1.30435 0.96236 -0.17482 1.84202 -2.17445 0.00468 3.11596 -3.13509 -0.02381 -2.08762 1.91509 -0.05031 1.08136 -1.19911 3.11868 -1.01010 1.18783 -3.04094 1.06046 -3.02480 -0.97039 3.05707 -1.02819 1.02622 1.03404 -3.08698 -1.02084 -1.02256 1.13960 -3.07744 -3.02039 -0.85823 1.20791 0.88620 -3.12007 -1.05835 2.97635 -1.02992 1.03180 -1.20964 1.06728 3.12899 1.13920 -1.15126 3.03974 -3.03924 0.95348 -1.13870 -0.95164 3.04108 0.94890 -0.99293 1.10095 -3.09088 3.04866 -1.14065 0.95071 1.03374 3.12762 -1.06420 0.92209 3.02712 -1.17168 -3.13578 -1.03075 1.05364 -1.12480 0.98023 3.06462 1.07969 -3.11684 -1.00502 -1.11121 0.97544 3.08726 -3.13194 -1.04529 1.06653 -3.09376 -1.00268 1.08068 -0.91211 1.17896 -3.02086 1.10778 -3.08433 -1.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000415 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.914616e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0849 1.3875 1.3939 1.406 1.0848 1.3856 1.0837 1.3929 1.638 1.3896 1.0855 1.4768 1.2714 1.6438 1.6375 1.0879 1.09 1.0895 1.481 1.0893 1.09 1.0891 1.4834 1.0584 1.5323 1.5328 1.0996 1.0972 1.0983 1.0976 1.0952 1.0978 1.0963 1.5332 1.5313 1.1021 1.0986 1.0977 1.0958 1.0979 1.0977 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8338 119.6351 120.5305 122.6439 118.8044 118.5496 119.0902 120.7413 120.167 114.0565 122.2424 123.7006 118.3987 120.2074 121.3939 125.2734 115.4019 119.3039 109.7409 111.6226 110.1663 104.6555 104.5333 115.6202 110.1533 110.034 108.3434 109.8694 108.8013 109.6084 110.1922 110.05 109.5195 110.1652 108.9514 107.9192 114.17 112.6193 100.3197 113.0335 109.2896 106.2749 112.6252 114.3003 106.2223 109.5934 106.6211 106.9754 111.1488 110.9279 112.4321 107.836 107.2184 107.0441 111.6234 111.8445 111.1168 107.5926 107.4787 106.94 111.6799 112.6021 108.5856 109.6511 106.9884 107.0648 110.2287 112.4633 111.6098 107.1949 107.5479 107.5638 112.0723 110.5383 111.7835 107.4318 107.5455 107.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.8468 0.6905 0.4337 -179.0291 -179.3573 0.2007 0.3628 179.9208 -0.8164 179.4328 178.6476 -1.1032 -0.6908 179.206 179.7486 -0.3546 0.4723 -177.8518 -179.781 1.8949 169.7136 -74.7302 55.1428 -10.0129 105.5434 -124.5836 0.2678 178.5318 -179.6277 -1.3638 -119.6084 109.7298 -2.8803 61.9605 -68.7013 178.6886 -57.8763 68.0543 -174.2357 60.7578 -173.3117 -55.6016 175.156 -58.9135 58.7966 59.245 -176.8722 -58.4907 -58.59 65.2928 -176.3257 -173.0582 -49.1755 69.206 50.7782 -178.7637 -60.6359 170.5348 -59.0071 59.1207 -69.3048 61.1533 179.2811 65.2711 -65.9631 174.1646 -174.136 54.6298 -65.2425 -54.5254 174.2404 54.3681 -56.8888 63.0813 -177.0924 174.6792 -65.3507 54.4756 59.2321 179.2022 -60.9715 52.8395 173.4491 -67.1232 -179.6603 -59.0507 60.377 -64.4391 56.1704 175.5981 61.8587 -178.5847 -57.5862 -63.6707 55.8859 176.8844 -179.4505 -59.8938 61.1047 -177.2567 -57.4469 61.9213 -52.258 67.5518 -173.0799 63.4732 -176.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 42 42 42 1.00e+00 60 F 0.000000 1.086100 0.000000 2.147781 1.389966 0.000000 2.151035 1.395661 2.418932 0.000000 3.429486 2.454947 1.407565 2.859453 0.000000 2.454253 2.137528 1.086205 3.393901 2.148918 0.000000 3.384195 2.399841 2.777329 1.387873 2.476967 3.863189 0.000000 2.487286 2.161572 3.404653 1.084893 3.944341 4.289909 2.148392 0.000000 3.813096 2.727054 2.350499 2.386398 1.395920 3.344227 1.391683 3.376740 0.000000 4.289483 3.390609 3.864101 2.151789 3.452384 4.949965 1.086900 2.481303 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4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 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 5 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 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 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 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 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 33 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 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 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|3 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|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 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|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 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|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27254 0.49436 0.02808 -0.05114 0.01403 0.00460 0.00566 1.10443 0.88466 0.23299 0.23859 0.16588 0.75558 0.52337 0.53289 0.42595 0.46088 0.25081 0.15299 0.36376 0.27682 0.07107 0.03917 0.02053 0.00398 0.00398 0.01115 0.02286 0.01710 1.10444 0.88463 0.23687 0.23245 0.16664 0.75592 0.52810 0.52462 0.42419 0.46052 0.18864 0.25585 0.37229 -0.08767 0.13983 0.13713 0.01720 0.00386 0.00874 0.00467 0.02011 0.02194 1.10439 0.88470 0.23367 0.23460 0.17181 0.75222 0.52457 0.52697 0.43919 0.45416 0.19781 0.21991 0.37074 0.27611 -0.01736 0.07937 0.01933 0.00378 0.00837 0.00682 0.01722 0.02241 1.10460 0.88450 0.23891 0.23698 0.14652 0.76174 0.54273 0.53833 0.37956 0.48339 0.23666 0.18314 0.32187 -0.60989 -0.10274 -0.02940 -0.07740 0.00410 0.00866 0.01019 0.02190 0.01360 0.27404 0.48085 0.04183 -0.03487 0.00513 0.01378 0.00565 1.10436 0.88464 0.23961 0.22903 0.17445 0.75100 0.53275 0.51443 0.44303 0.44558 0.17878 0.22041 0.37897 0.17738 -0.01949 0.05516 0.03040 0.00404 0.01178 0.00508 0.01632 0.02046 0.27233 0.49340 0.02495 -0.04789 0.00857 0.00998 0.00616 1.10448 0.88457 0.18095 0.25148 0.19751 0.75153 0.44594 0.54696 0.49169 0.43498 0.06559 0.19474 0.40295 -0.49229 0.39092 -0.22434 -0.02430 0.00626 0.00791 0.01252 0.03403 0.02651 0.27206 0.49059 0.04206 -0.03648 0.00550 0.01345 0.00625 1.13198 0.85476 0.14599 0.16163 0.18094 0.58664 0.33734 0.37064 0.39615 0.25049 0.13631 0.12538 0.11896 0.65242 0.08033 0.02793 0.16116 0.03248 0.01160 0.02449 0.01536 0.02749 1.10437 0.88480 0.22566 0.21136 0.20088 0.74008 0.53290 0.50782 0.48751 0.52242 0.32455 0.27025 0.23015 0.04763 0.01892 -0.02811 -0.04265 0.01353 0.00802 0.01426 0.01464 0.00653 0.27043 0.46360 0.01907 0.03036 0.00575 0.00543 0.01124 0.27121 0.47439 0.01821 -0.00549 0.01357 0.00427 0.00375 0.27186 0.47134 0.02725 0.00335 0.00562 0.01222 0.00386 1.10438 0.88478 0.22501 0.22826 0.18388 0.74098 0.53188 0.53835 0.45719 0.52257 0.31972 0.33499 0.17717 0.04402 0.02909 -0.01918 -0.03213 0.01574 0.00927 0.01398 0.01244 0.00565 0.27174 0.46991 0.02183 -0.00040 0.00593 0.01174 0.00401 0.27127 0.47493 0.02109 -0.00438 0.01359 0.00490 0.00313 0.26998 0.46430 0.00946 0.02413 0.00523 0.00911 0.00767 1.09540 0.89597 0.26026 0.27839 0.24834 0.85866 0.61029 0.63603 0.58989 0.66798 0.38309 0.42535 0.36890 -0.53247 0.00090 -0.02116 -0.03717 0.00914 0.00849 0.00651 0.00801 0.00596 0.26136 0.56832 0.29006 -0.36375 0.00597 0.00339 0.00223 0.24406 0.37961 0.08385 0.09704 0.00829 0.03712 0.00565 1.10439 0.88503 0.20072 0.20346 0.22280 0.72740 0.48654 0.49098 0.53369 0.49633 0.28327 0.29546 0.32423 -0.19145 -0.03204 -0.01492 -0.04638 0.01200 0.00871 0.01228 0.00770 0.01823 1.10433 0.88493 0.21245 0.21331 0.21357 0.73493 0.50173 0.50736 0.50614 0.49440 0.32810 0.31962 0.32694 0.24507 -0.00258 0.01143 0.01246 0.01763 0.00291 0.00807 0.00513 0.01465 1.10431 0.88492 0.21357 0.21425 0.21304 0.73306 0.50870 0.50623 0.50297 0.49668 0.29286 0.32956 0.35023 0.21171 -0.00416 0.00458 0.02062 0.01029 0.00510 0.01254 0.00655 0.01319 0.27327 0.48832 0.09040 -0.00012 0.01072 0.00619 0.00523 0.27248 0.48043 0.07926 -0.01250 0.00860 0.00862 0.00480 0.27232 0.48359 0.07065 -0.01634 0.00494 0.00567 0.01127 0.27286 0.47965 0.07259 0.01440 0.00533 0.00860 0.00841 0.27249 0.48566 0.07927 -0.00483 0.00478 0.00610 0.01100 0.27264 0.48205 0.07329 -0.00277 0.00902 0.00831 0.00497 1.10439 0.88504 0.20390 0.21207 0.21107 0.72778 0.48929 0.51072 0.51171 0.49928 0.32217 0.29773 0.29401 -0.28234 -0.06181 0.00780 -0.06754 0.01643 0.00589 0.01178 0.01187 0.01310 1.10433 0.88492 0.21278 0.21408 0.21253 0.73530 0.50342 0.50488 0.50771 0.49092 0.33700 0.34481 0.28252 0.18601 0.01382 0.02932 -0.01045 0.01274 0.00519 0.01383 0.00604 0.01040 1.10431 0.88495 0.21262 0.21280 0.21498 0.73470 0.50599 0.50672 0.50576 0.48686 0.31520 0.29198 0.34720 0.22175 -0.00949 0.03244 0.02141 0.00856 0.00202 0.01660 0.01343 0.00719 0.27238 0.48596 0.08373 -0.02933 0.01142 0.00569 0.00469 0.27257 0.48455 0.07600 -0.01018 0.00522 0.00820 0.00843 0.27281 0.48096 0.07792 -0.00635 0.00795 0.00964 0.00487 0.27259 0.48717 0.08302 -0.00599 0.00502 0.00794 0.00899 0.27195 0.48598 0.06803 -0.00263 0.01159 0.00533 0.00489 0.27315 0.48105 0.07512 0.00426 0.00520 0.00632 0.01107 0.27507 0.48144 0.09054 -0.00519 0.00841 0.00821 0.00571 0.27448 0.48372 0.11135 -0.01895 0.01135 0.00567 0.00524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.231880 -0.559438 -0.400973 -0.530761 0.702080 0.213593 -0.398170 0.232488 0.309416 0.206559 -0.830469 -0.295522 0.194104 0.220095 0.204503 -0.328032 0.215232 0.215472 0.210122 0.233233 0.232412 0.144372 -0.028465 -0.662584 -0.630793 0.125981 0.158307 0.167902 0.138161 0.145528 0.152497 0.075638 -0.602123 -0.637997 0.165454 0.155199 0.152196 0.141261 0.154852 0.143821 0.135818 0.127150 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 57 58 59 60 61 62 63 64 65 66 O O O O O V V V V V -0.342832 -0.337243 -0.333559 -0.314601 -0.294750 0.031692 0.045378 0.046197 0.049077 0.049713 1.192962 1.200617 1.203623 1.205412 1.283059 0.162635 0.267107 1.077001 0.170116 0.183685 6.256294427432D+02 2.4581 -8.8876 1.0569 9.2816 -73.9939 -124.1905 -110.8681 -46.0486 4.6060 0.6167 29.0236 -21.1730 -7.8506 -46.0486 4.6060 0.6167 -1086.8110 -613.9152 58.0557 -552.3582 -417.0605 41.4374 -463.4857 -194.1457 18.4143 0.4816 -10999.0732 -4722.3940 -1450.5262 -3652.6467 347.9304 -2810.4507 139.2632 243.0026 155.0299 -3437.2094 -2424.6707 -1017.8443 44.0105 49.5870 -869.6433 0 -628.706573 3.894E-9 2.005E-6 21.5783223,-15.7415963,-5.836726,-34.2360033,3.4244346,0.4584818 C01 [X(C14H26B1N1)] 0.9671104 -3.496635 0.4158174 -0.000000135 -0.000004201 -0.000002395 0.000000046 -0.000002885 -0.000001455 -0.000001289 -0.000002378 0.000000184 0.000001860 -0.000003515 -0.000002241 0.000001473 0.000001086 -0.000000240 -0.000001516 -0.000002772 -0.000000171 0.000002859 -0.000003203 -0.000001462 0.000002527 -0.000004323 -0.000002674 0.000002903 -0.000001198 -0.000001098 0.000004058 -0.000002101 -0.000001754 -0.000000957 -0.000000119 0.000000407 0.000003372 0.000001362 -0.000000084 0.000002969 0.000001190 -0.000000038 0.000003962 0.000003021 0.000000233 0.000003993 0.000000871 -0.000000512 0.000001588 0.000001612 -0.000000391 0.000002231 -0.000000279 -0.000000373 0.000002483 0.000002053 0.000000753 0.000000241 0.000000455 0.000000526 0.000000857 -0.000001783 0.000000005 -0.000000362 0.000002145 0.000000894 0.000001530 0.000004320 -0.000000550 -0.000000910 0.000000457 0.000001401 0.000000312 0.000001667 0.000000632 -0.000001948 -0.000000742 0.000000726 0.000002520 0.000003148 0.000000645 0.000001010 0.000000484 -0.000000090 0.000001151 0.000001941 -0.000000074 -0.000002506 -0.000000646 0.000000845 -0.000001334 0.000000202 -0.000000023 0.000001152 0.000001750 -0.000004136 -0.000002147 -0.000000610 0.000000732 -0.000003906 -0.000001030 0.000000409 -0.000003640 0.000000853 0.000001756 -0.000001479 0.000001192 0.000001188 -0.000003762 -0.000000696 0.000001581 -0.000002335 -0.000001692 -0.000000138 -0.000004925 0.000000913 0.000002287 -0.000003223 0.000001696 0.000002227 -0.000004148 0.000000311 0.000000337 -0.000000936 0.000002427 0.000001561 -0.000003637 -0.000000981 0.000000569 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;3.7027,1.4198,-.08;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;4.759,2.6588,-.2592;6.0252,-1.022,-1.0384;5.6335,-.636,-1.977;7.115,-1.0041,-1.0506;5.6733,-2.0405,-.8777;6.0462,-.5694,1.3922;5.6251,-1.5402,1.651;7.1341,-.6278,1.3595;5.732,.1793,2.1181;5.5459,-.1515,.0597;5.9439,2.2461,-.0537;5.9008,.8336,-.0947;4.7765,3.2213,-1.8036;5.1318,2.1338,-2.823;3.4848,3.9261,-2.2329;6.1017,1.676,-2.5917;4.3759,1.337,-2.8262;5.1926,2.5237,-3.8473;3.2028,4.716,-1.5286;3.5805,4.3852,-3.2255;2.6485,3.2193,-2.2872;4.5093,3.7859,.9021;4.6794,3.1981,2.3079;5.4181,5.0079,.7414;5.7061,2.832,2.4448;4.4905,3.9372,3.0972;4.0022,2.3534,2.4768;5.2776,5.7359,1.5512;6.4735,4.7066,.7496;5.2365,5.5274,-.2043;5.5809,3.9697,-1.8488;3.4697,4.1439,.8265; Gaussian 16 GINC-IRENE3730 ZOUBRITL Me_iPr-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:24,25,33,34,12,16,2,4,3,7,23,32,5,9,11,20/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.4,16.4/rA:42nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCHHHHHHCCCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s24;s24;s24;s25;s25;s25;s11;s32;s32;s33;s33;s33;s34;s34;s34;s23;s32;/rC:.3441,.7821,.1255;1.4089,.5756,.1014;2.3116,1.62,-.0385;1.8589,-.7386,.2174;3.7027,1.4198,-.08;1.9314,2.6334,-.1105;3.2218,-.9881,.1987;1.157,-1.5567,.3281;4.0886,.0877,.0496;3.5926,-2.0031,.3006;4.759,2.6588,-.2592;6.0252,-1.022,-1.0384;5.6335,-.636,-1.977;7.115,-1.0041,-1.0506;5.6733,-2.0405,-.8777;6.0462,-.5694,1.3922;5.6251,-1.5402,1.651;7.1341,-.6278,1.3595;5.732,.1793,2.1181;5.5459,-.1515,.0597;5.9439,2.2461,-.0537;5.9008,.8336,-.0947;4.7765,3.2213,-1.8036;5.1318,2.1338,-2.823;3.4848,3.9261,-2.2329;6.1017,1.676,-2.5917;4.3759,1.337,-2.8262;5.1926,2.5237,-3.8473;3.2028,4.716,-1.5286;3.5805,4.3852,-3.2255;2.6485,3.2193,-2.2872;4.5093,3.7859,.9021;4.6794,3.1981,2.3079;5.4181,5.0079,.7414;5.7061,2.832,2.4448;4.4905,3.9372,3.0972;4.0022,2.3534,2.4768;5.2776,5.7359,1.5512;6.4735,4.7066,.7496;5.2365,5.5274,-.2043;5.5809,3.9697,-1.8488;3.4697,4.1439,.8265; Me_iPr-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0849 1.3875 1.3939 1.406 1.0848 1.3856 1.0837 1.3929 1.638 1.3896 1.0855 1.4768 1.2714 1.6438 1.6375 1.0879 1.09 1.0895 1.481 1.0893 1.09 1.0891 1.4834 1.0584 1.5323 1.5328 1.0996 1.0972 1.0983 1.0976 1.0952 1.0978 1.0963 1.5332 1.5313 1.1021 1.0986 1.0977 1.0958 1.0979 1.0977 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8338 119.6351 120.5305 122.6439 118.8044 118.5496 119.0902 120.7413 120.167 114.0565 122.2424 123.7006 118.3987 120.2074 121.3939 125.2734 115.4019 119.3039 109.7409 111.6226 110.1663 104.6555 104.5333 115.6202 110.1533 110.034 108.3434 109.8694 108.8013 109.6084 110.1922 110.05 109.5195 110.1652 108.9514 107.9192 114.17 112.6193 100.3197 113.0335 109.2896 106.2749 112.6252 114.3003 106.2223 109.5934 106.6211 106.9754 111.1488 110.9279 112.4321 107.836 107.2184 107.0441 111.6234 111.8445 111.1168 107.5926 107.4787 106.94 111.6799 112.6021 108.5856 109.6511 106.9884 107.0648 110.2287 112.4633 111.6098 107.1949 107.5479 107.5638 112.0723 110.5383 111.7835 107.4318 107.5455 107.2331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -179.8468 0.6905 0.4337 -179.0291 -179.3573 0.2007 0.3628 179.9208 -0.8164 179.4328 178.6476 -1.1032 -0.6908 179.206 179.7486 -0.3546 0.4723 -177.8518 -179.781 1.8949 169.7136 -74.7302 55.1428 -10.0129 105.5434 -124.5836 0.2678 178.5318 -179.6277 -1.3638 -119.6084 109.7298 -2.8803 61.9605 -68.7013 178.6886 -57.8763 68.0543 -174.2357 60.7578 -173.3117 -55.6016 175.156 -58.9135 58.7966 59.245 -176.8722 -58.4907 -58.59 65.2928 -176.3257 -173.0582 -49.1755 69.206 50.7782 -178.7637 -60.6359 170.5348 -59.0071 59.1207 -69.3048 61.1533 179.2811 65.2711 -65.9631 174.1646 -174.136 54.6298 -65.2425 -54.5254 174.2404 54.3681 -56.8888 63.0813 -177.0924 174.6792 -65.3507 54.4756 59.2321 179.2022 -60.9715 52.8395 173.4491 -67.1232 -179.6603 -59.0507 60.377 -64.4391 56.1704 175.5981 61.8587 -178.5847 -57.5862 -63.6707 55.8859 176.8844 -179.4505 -59.8938 61.1047 -177.2567 -57.4469 61.9213 -52.258 67.5518 -173.0799 63.4732 -176.717 -57.3487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00237 0.00298 0.00327 0.00347 0.00371 0.00487 0.00554 0.00712 0.01209 0.01685 0.01738 0.01914 0.02119 0.02458 0.02666 0.02751 0.02804 0.03051 0.03101 0.03150 0.03610 0.03661 0.03997 0.04057 0.04132 0.04225 0.04551 0.04565 0.04584 0.04602 0.04617 0.04633 0.04687 0.04693 0.04799 0.04816 0.04849 0.04870 0.04987 0.05405 0.05607 0.06854 0.11056 0.11559 0.11603 0.11808 0.11897 0.11898 0.12245 0.12379 0.12486 0.12652 0.12808 0.13227 0.13577 0.13773 0.13899 0.13913 0.14285 0.14629 0.14690 0.15331 0.15461 0.15735 0.16050 0.16624 0.16999 0.17355 0.17474 0.17901 0.18036 0.18150 0.19092 0.19457 0.19484 0.20625 0.21062 0.22924 0.24274 0.25335 0.26285 0.28118 0.28425 0.28696 0.29635 0.29690 0.31854 0.32205 0.32353 0.32469 0.32551 0.32566 0.32697 0.32775 0.32879 0.33166 0.33278 0.33309 0.33645 0.33756 0.34109 0.34121 0.34784 0.34858 0.34974 0.35078 0.35236 0.35668 0.35825 0.35908 0.36078 0.36103 0.36368 0.39401 0.42257 0.46239 0.48266 0.51522 0.80617 Angle between quadratic step and forces= 72.65 degrees. 1 2 0.00008476 0.00000000 0.00000000 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 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.05024 2.62209 2.63417 2.65696 2.04993 2.61845 2.04787 2.63217 3.09540 2.62598 2.05126 2.79073 2.40260 3.10627 3.09444 2.05579 2.05971 2.05885 2.79872 2.05851 2.05976 2.05816 2.80313 2.00002 2.89570 2.89661 2.07791 2.07334 2.07555 2.07423 2.06963 2.07453 2.07170 2.89726 2.89379 2.08262 2.07598 2.07437 2.07070 2.07482 2.07430 2.06764 2.09149 2.08803 2.10365 2.14054 2.07353 2.06908 2.07852 2.10733 2.09731 1.99066 2.13353 2.15898 2.06645 2.09801 2.11872 2.18643 2.01414 2.08225 1.91534 1.94818 1.92276 1.82658 1.82445 2.01795 1.92254 1.92046 1.89095 1.91758 1.89894 1.91303 1.92322 1.92073 1.91148 1.92275 1.90156 1.88355 1.99264 1.96558 1.75091 1.97281 1.90746 1.85485 1.96568 1.99492 1.85393 1.91277 1.86089 1.86707 1.93991 1.93606 1.96231 1.88209 1.87131 1.86827 1.94820 1.95205 1.93935 1.87785 1.87586 1.86645 1.94918 1.96528 1.89518 1.91377 1.86730 1.86863 1.92385 1.96286 1.94796 1.87090 1.87706 1.87734 1.95603 1.92926 1.95099 1.87504 1.87702 1.87157 -3.13892 0.01205 0.00757 -3.12465 -3.13037 0.00350 0.00633 3.14021 -0.01425 3.13169 3.11799 -0.01925 -0.01206 3.12773 3.13721 -0.00619 0.00824 -3.10410 -3.13777 0.03307 2.96206 -1.30429 0.96242 -0.17476 1.84208 -2.17439 0.00467 3.11597 -3.13510 -0.02380 -2.08756 1.91515 -0.05027 1.08142 -1.19906 3.11871 -1.01013 1.18777 -3.04099 1.06042 -3.02486 -0.97043 3.05705 -1.02823 1.02619 1.03402 -3.08700 -1.02086 -1.02259 1.13957 -3.07746 -3.02044 -0.85827 1.20787 0.88625 -3.12002 -1.05830 2.97639 -1.02987 1.03185 -1.20960 1.06733 3.12905 1.13920 -1.15127 3.03975 -3.03925 0.95347 -1.13870 -0.95165 3.04107 0.94890 -0.99290 1.10098 -3.09085 3.04873 -1.14059 0.95078 1.03380 3.12767 -1.06415 0.92222 3.02726 -1.17152 -3.13566 -1.03063 1.05378 -1.12468 0.98036 3.06477 1.07964 -3.11689 -1.00507 -1.11126 0.97539 3.08722 -3.13200 -1.04534 1.06648 -3.09371 -1.00264 1.08073 -0.91207 1.17900 -3.02081 1.10782 -3.08429 -1.00092 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -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 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00005 -0.00004 -0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00014 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 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 0.00001 -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 0.00000 0.00000 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 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -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 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00005 -0.00004 -0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00014 -0.00014 -0.00015 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00014 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 2.05025 2.62209 2.63417 2.65697 2.04993 2.61845 2.04787 2.63218 3.09540 2.62598 2.05126 2.79074 2.40260 3.10627 3.09445 2.05579 2.05972 2.05885 2.79872 2.05851 2.05976 2.05817 2.80314 2.00002 2.89570 2.89662 2.07792 2.07334 2.07555 2.07424 2.06964 2.07453 2.07170 2.89726 2.89380 2.08262 2.07598 2.07437 2.07070 2.07482 2.07430 2.06764 2.09149 2.08803 2.10366 2.14054 2.07353 2.06908 2.07852 2.10733 2.09731 1.99066 2.13354 2.15898 2.06645 2.09802 2.11872 2.18644 2.01415 2.08224 1.91533 1.94820 1.92277 1.82658 1.82445 2.01794 1.92254 1.92045 1.89095 1.91758 1.89894 1.91303 1.92322 1.92073 1.91147 1.92275 1.90156 1.88355 1.99265 1.96557 1.75091 1.97280 1.90748 1.85483 1.96569 1.99494 1.85391 1.91277 1.86088 1.86706 1.93991 1.93606 1.96231 1.88210 1.87131 1.86827 1.94820 1.95205 1.93937 1.87785 1.87586 1.86644 1.94919 1.96527 1.89517 1.91377 1.86730 1.86863 1.92385 1.96286 1.94796 1.87090 1.87707 1.87734 1.95604 1.92926 1.95098 1.87504 1.87703 1.87157 -3.13892 0.01205 0.00756 -3.12465 -3.13038 0.00350 0.00633 3.14021 -0.01424 3.13171 3.11800 -0.01924 -0.01205 3.12774 3.13721 -0.00619 0.00823 -3.10410 -3.13778 0.03307 2.96199 -1.30436 0.96235 -0.17482 1.84201 -2.17446 0.00468 3.11596 -3.13509 -0.02381 -2.08763 1.91508 -0.05032 1.08135 -1.19912 3.11867 -1.01010 1.18782 -3.04094 1.06045 -3.02481 -0.97039 3.05706 -1.02820 1.02622 1.03404 -3.08697 -1.02084 -1.02256 1.13961 -3.07744 -3.02039 -0.85822 1.20791 0.88620 -3.12007 -1.05836 2.97635 -1.02992 1.03180 -1.20964 1.06728 3.12899 1.13920 -1.15126 3.03974 -3.03924 0.95348 -1.13870 -0.95164 3.04108 0.94890 -0.99294 1.10094 -3.09088 3.04865 -1.14066 0.95071 1.03373 3.12761 -1.06421 0.92209 3.02712 -1.17167 -3.13577 -1.03074 1.05365 -1.12479 0.98024 3.06463 1.07970 -3.11684 -1.00501 -1.11120 0.97544 3.08727 -3.13194 -1.04529 1.06654 -3.09377 -1.00269 1.08067 -0.91212 1.17896 -3.02087 1.10777 -3.08434 -1.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000400 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.838228e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 32 32 32 33 33 33 34 34 34 2 3 4 5 6 7 8 9 11 9 10 20 21 23 32 13 14 15 20 17 18 19 20 22 24 25 41 26 27 28 29 30 31 33 34 42 35 36 37 38 39 40 1.0849 1.3875 1.3939 1.406 1.0848 1.3856 1.0837 1.3929 1.638 1.3896 1.0855 1.4768 1.2714 1.6438 1.6375 1.0879 1.09 1.0895 1.481 1.0893 1.09 1.0891 1.4834 1.0584 1.5323 1.5328 1.0996 1.0972 1.0983 1.0976 1.0952 1.0978 1.0963 1.5332 1.5313 1.1021 1.0986 1.0977 1.0958 1.0979 1.0977 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 11 11 11 33 33 34 32 32 32 35 35 36 32 32 32 38 38 39 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 32 23 32 32 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 41 25 41 41 26 27 28 27 28 28 29 30 31 30 31 31 33 34 42 34 42 42 35 36 37 36 37 37 38 39 40 39 40 40 119.8338 119.6351 120.5305 122.6439 118.8044 118.5496 119.0902 120.7413 120.167 114.0565 122.2424 123.7006 118.3987 120.2074 121.3939 125.2734 115.4019 119.3039 109.7409 111.6226 110.1663 104.6555 104.5333 115.6202 110.1533 110.034 108.3434 109.8694 108.8013 109.6084 110.1922 110.05 109.5195 110.1652 108.9514 107.9192 114.17 112.6193 100.3197 113.0335 109.2896 106.2749 112.6252 114.3003 106.2223 109.5934 106.6211 106.9754 111.1488 110.9279 112.4321 107.836 107.2184 107.0441 111.6234 111.8445 111.1168 107.5926 107.4787 106.94 111.6799 112.6021 108.5856 109.6511 106.9884 107.0648 110.2287 112.4633 111.6098 107.1949 107.5479 107.5638 112.0723 110.5383 111.7835 107.4318 107.5455 107.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 5 21 21 21 32 32 32 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 41 41 41 11 11 11 24 24 24 41 41 41 11 11 11 34 34 34 42 42 42 11 11 11 33 33 33 42 42 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 32 21 23 32 5 20 5 20 12 16 22 12 16 22 24 25 41 24 25 41 24 25 41 33 34 42 33 34 42 33 34 42 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -179.8468 0.6905 0.4337 -179.0291 -179.3573 0.2007 0.3628 179.9208 -0.8164 179.4328 178.6476 -1.1032 -0.6908 179.206 179.7486 -0.3546 0.4723 -177.8518 -179.781 1.8949 169.7136 -74.7302 55.1428 -10.0129 105.5434 -124.5836 0.2678 178.5318 -179.6277 -1.3638 -119.6084 109.7298 -2.8803 61.9605 -68.7013 178.6886 -57.8763 68.0543 -174.2357 60.7578 -173.3117 -55.6016 175.156 -58.9135 58.7966 59.245 -176.8722 -58.4907 -58.59 65.2928 -176.3257 -173.0582 -49.1755 69.206 50.7782 -178.7637 -60.6359 170.5348 -59.0071 59.1207 -69.3048 61.1533 179.2811 65.2711 -65.9631 174.1646 -174.136 54.6298 -65.2425 -54.5254 174.2404 54.3681 -56.8888 63.0813 -177.0924 174.6792 -65.3507 54.4756 59.2321 179.2022 -60.9715 52.8395 173.4491 -67.1232 -179.6603 -59.0507 60.377 -64.4391 56.1704 175.5981 61.8587 -178.5847 -57.5862 -63.6707 55.8859 176.8844 -179.4505 -59.8938 61.1047 -177.2567 -57.4469 61.9213 -52.258 67.5518 -173.0799 63.4732 -176.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084942 0.000000 2.144814 1.387548 0.000000 2.148443 1.393942 2.415257 0.000000 3.424755 2.450883 1.406004 2.854151 0.000000 2.450004 2.133656 1.084778 3.388687 2.147426 0.000000 3.379383 2.396068 2.772539 1.385622 2.471160 3.856963 0.000000 2.484386 2.159112 3.399921 1.083684 3.937832 4.283636 2.145570 0.000000 3.809171 2.724284 2.348107 2.383796 1.392884 3.340685 1.389608 3.372883 0.000000 4.282692 3.385009 3.857909 2.147486 3.445767 4.942335 1.085479 2.476343 2.163509 0.000000 4.812617 3.961396 2.667827 4.492150 1.638013 2.831645 3.983998 5.575825 2.674898 4.838118 0.000000 6.073285 5.016147 4.665916 4.360631 3.503548 5.566205 3.064428 5.084565 2.483019 2.945016 3.969699 0.000000 5.865985 4.861600 4.458989 4.367285 3.399004 5.280079 3.267114 5.118621 2.649067 3.349889 3.817302 1.087875 0.000000 7.100628 6.031736 5.566219 5.413320 4.296654 6.401995 4.088740 6.140315 3.400173 3.902647 4.426525 1.089954 1.785642 0.000000 6.113446 5.097812 5.040291 4.176544 4.061160 6.036239 2.876822 4.699469 2.810728 2.391455 4.827173 1.089495 1.783969 1.783874 0.000000 5.995415 4.947863 4.559331 4.352195 3.408246 5.426592 3.094641 5.100099 2.462985 3.044183 3.847733 2.472427 3.395058 2.701591 2.730459 0.000000 5.967369 4.965285 4.880632 4.108741 3.931059 5.845127 2.861793 4.659860 2.752302 2.483721 4.693607 2.767876 3.738964 3.131361 2.578123 1.089315 0.000000 7.043785 5.984034 5.501228 5.398498 4.247276 6.313869 4.096741 6.136138 3.391542 3.943954 4.366106 2.671091 3.658455 2.439387 3.022329 1.089976 1.787264 0.000000 5.776113 4.786764 4.292501 4.410869 3.238568 5.043208 3.368683 5.210433 2.643414 3.555756 3.570096 3.390016 4.176645 3.654268 3.729014 1.089134 1.785025 1.786822 0.000000 5.285353 4.200610 3.688969 3.736743 2.426069 4.566130 2.474017 4.616202 1.476793 2.702240 2.935714 1.481020 2.095471 2.102836 2.112678 1.483354 2.113465 2.106790 2.093011 0.000000 5.790750 4.835310 3.685824 5.066369 2.388808 4.031547 4.234746 6.125446 2.847976 4.869262 1.271404 3.414148 3.478837 3.595743 4.373408 3.166692 4.164489 3.416566 3.005438 2.432979 0.000000 5.561320 4.503561 3.674758 4.348065 2.274991 4.358447 3.252945 5.328793 1.964952 3.678459 2.159187 2.085460 2.403020 2.401101 2.987491 2.049488 2.959404 2.402375 2.313618 1.058363 1.413730 0.000000 5.414550 4.687146 3.428574 5.317613 2.714662 3.362587 4.913761 6.361953 3.704949 5.755339 1.643766 4.488882 3.955190 4.887704 5.417345 5.118047 5.943523 5.511699 5.054277 3.929300 2.318610 3.144102 0.000000 5.782992 4.983986 3.996340 5.310952 3.174350 4.224939 4.746068 6.272855 3.677850 5.407460 2.643483 3.733937 2.939322 4.113562 4.637062 5.090352 5.810181 5.397169 5.347398 3.701952 2.888159 3.118620 1.532338 0.000000 5.030970 4.580823 3.392558 5.514187 3.311203 2.930652 5.489147 6.483719 4.506366 6.448715 2.669313 5.688913 5.049281 6.235619 6.498137 6.317536 7.038829 6.852772 6.165940 5.111815 3.690312 4.469043 1.532821 2.504577 0.000000 6.428996 5.521380 4.570145 5.632216 3.482743 4.946147 4.814291 6.589812 3.681210 5.310085 2.865192 3.114136 2.437760 3.253474 4.115051 4.573449 5.345198 4.688873 4.955656 3.267834 2.606045 2.642924 2.182881 1.097163 3.469777 0.000000 5.027482 4.237132 3.480258 4.461633 2.828705 3.877010 3.985947 5.355772 3.148526 4.641860 2.912640 3.388425 2.489103 4.017008 4.109422 4.921279 5.466585 5.384070 5.255932 3.451540 3.312376 3.168571 2.180990 1.098332 2.801639 1.774344 0.000000 6.505675 5.805444 4.860355 6.186830 4.198925 4.960952 5.708453 7.097142 4.726332 6.344846 3.616762 4.599466 3.698139 4.895180 5.466372 6.143953 6.850756 6.388446 6.432143 4.748293 3.877264 4.176127 2.199202 1.097637 2.736660 1.766790 1.765748 0.000000 5.136469 4.797645 3.549541 5.882713 3.635006 2.822140 5.959864 6.854144 4.969514 6.974552 2.874937 6.413291 5.895197 6.946457 7.223331 6.674660 7.424050 7.235486 6.346350 5.630708 3.973574 4.940458 2.187753 3.473314 1.095203 4.332988 3.804869 3.760512 0.000000 5.889438 5.504254 4.405991 6.408585 4.324669 3.935911 6.381665 7.335372 5.427018 7.296865 3.628831 6.324359 5.566528 6.802026 7.154097 7.207672 7.941665 7.666831 7.132437 5.936058 4.496860 5.272519 2.192473 2.763530 1.097794 3.754669 3.175443 2.539795 1.769580 0.000000 4.131718 3.772383 2.779823 4.749823 3.036624 2.365453 4.920371 5.645759 4.164261 5.904378 2.980107 5.563265 4.885684 6.270221 6.229052 6.279800 6.857212 6.943965 6.176986 5.026410 4.098159 4.590833 2.182251 2.762608 1.096297 3.794554 2.610988 3.064314 1.767083 1.763052 0.000000 5.193725 4.534257 3.225767 5.288121 2.685872 2.999871 4.994356 6.333345 3.818450 5.891989 1.637507 5.401821 5.395131 5.792048 6.202403 4.644487 5.493015 5.155585 3.997635 4.157799 2.311447 3.412673 2.776902 4.122363 3.301159 4.381133 4.462662 4.961580 2.912117 4.273055 3.735644 0.000000 5.421748 4.737359 3.688178 5.274763 3.133474 3.703973 4.908955 6.239869 3.888919 5.680118 2.624299 5.551387 5.828527 5.905122 6.211176 4.111064 4.876204 4.643555 3.202663 4.126094 2.842901 3.585408 4.112683 5.259628 4.751406 5.324044 5.469422 6.213248 4.382136 5.764981 5.023896 1.533166 0.000000 6.631888 6.010668 4.662183 6.779671 4.061035 4.303599 6.408583 7.837217 5.143363 7.258193 2.637017 6.316298 6.268213 6.498888 7.236448 5.650170 6.614175 5.923513 5.030774 5.205762 2.921690 4.284495 3.174996 4.587760 3.708699 4.762174 5.223920 5.222876 3.185249 4.415969 4.476806 1.531330 2.504925 0.000000 6.191365 5.389723 4.377055 5.701897 3.518948 4.562657 5.080390 6.666070 3.985564 5.695940 2.870275 5.204601 5.620112 5.377658 5.897591 3.576817 4.444446 3.897136 2.672890 3.823021 2.577249 3.237404 4.366286 5.344852 5.292643 5.182582 5.638083 6.320548 5.060029 6.251615 5.647153 2.173057 1.098562 2.778269 0.000000 5.998183 5.456293 4.466492 6.089433 4.129501 4.305615 5.853997 6.997376 4.926259 6.626826 3.601632 6.637163 6.925975 6.964864 7.275404 5.063276 5.777586 5.554065 4.076957 5.201656 3.860094 4.670083 4.961082 6.221969 5.424193 6.330299 6.469994 7.121613 4.864480 6.403557 5.735834 2.200379 1.097710 2.748954 1.767708 0.000000 4.623811 3.940603 3.118151 4.388514 2.738363 3.325802 4.118794 5.291647 3.321488 4.887057 2.855067 5.276578 5.606659 5.779713 5.775074 3.727876 4.298355 4.465951 2.801339 3.807823 3.191350 3.539357 4.435584 5.423313 4.992221 5.527764 5.412418 6.437395 4.718481 6.068111 5.027673 2.188317 1.095765 3.473101 1.770146 1.769639 0.000000 7.135290 6.610401 5.316460 7.442131 4.875484 4.856332 7.160148 8.465111 5.964109 8.018494 3.607640 7.275564 7.292255 7.454781 8.156486 6.353983 7.285057 6.631765 5.603865 6.079271 3.898519 5.208651 4.222444 5.668352 4.561704 5.858784 6.270960 6.282468 3.851044 5.246086 5.289470 2.194098 2.714900 1.097948 3.068308 2.499044 3.731565 0.000000 7.304872 6.567760 5.241127 7.157333 4.378244 5.066459 6.580764 8.226321 5.245146 7.315853 2.854930 6.017800 6.056695 6.021993 6.986482 5.332141 6.368218 5.409631 4.787337 4.993679 2.641929 4.005092 3.406534 4.602465 4.293805 4.526193 5.342288 5.247561 3.985979 4.926858 5.105332 2.174693 2.814717 1.097673 2.641334 3.167995 3.824682 1.769874 0.000000 6.823649 6.266096 4.883623 7.130768 4.386400 4.394061 6.831728 8.192097 5.565230 7.724370 2.908566 6.649166 6.425552 6.848746 7.610273 6.354121 7.317299 6.628143 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Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 9.56D+01 3.01D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 7.51D+00 3.87D-01. 126 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.45D-01 3.53D-02. 126 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 1.29D-03 5.08D-03. 126 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 1.09D-05 4.01D-04. 126 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 6.99D-08 1.83D-05. 125 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 4.25D-10 1.30D-06. 26 vectors produced by pass 7 Test12= 2.87D-14 1.00D-09 XBig12= 2.26D-12 1.05D-07. 3 vectors produced by pass 8 Test12= 2.87D-14 1.00D-09 XBig12= 1.15D-14 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 910 with 129 vectors. Isotropic polarizability for W= 0.000000 217.90 Bohr**3. 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4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 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 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 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 33 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 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 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|3 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|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 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|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 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|33 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|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27254 0.49436 0.02808 -0.05114 0.01403 0.00460 0.00566 1.10443 0.88466 0.23299 0.23859 0.16588 0.75558 0.52337 0.53289 0.42595 0.46088 0.25081 0.15299 0.36376 0.27682 0.07107 0.03917 0.02053 0.00398 0.00398 0.01115 0.02286 0.01710 1.10444 0.88463 0.23687 0.23245 0.16664 0.75592 0.52810 0.52462 0.42419 0.46052 0.18864 0.25585 0.37229 -0.08767 0.13983 0.13713 0.01720 0.00386 0.00874 0.00467 0.02011 0.02194 1.10439 0.88470 0.23367 0.23460 0.17181 0.75222 0.52457 0.52697 0.43919 0.45416 0.19781 0.21991 0.37074 0.27611 -0.01736 0.07937 0.01933 0.00378 0.00837 0.00682 0.01722 0.02241 1.10460 0.88450 0.23891 0.23698 0.14652 0.76174 0.54273 0.53833 0.37956 0.48339 0.23666 0.18314 0.32187 -0.60989 -0.10274 -0.02940 -0.07740 0.00410 0.00866 0.01019 0.02190 0.01360 0.27404 0.48085 0.04183 -0.03487 0.00513 0.01378 0.00565 1.10436 0.88464 0.23961 0.22903 0.17445 0.75100 0.53275 0.51443 0.44303 0.44558 0.17878 0.22041 0.37897 0.17738 -0.01949 0.05516 0.03040 0.00404 0.01178 0.00508 0.01632 0.02046 0.27233 0.49340 0.02495 -0.04789 0.00857 0.00998 0.00616 1.10448 0.88457 0.18095 0.25148 0.19751 0.75153 0.44594 0.54696 0.49169 0.43498 0.06559 0.19474 0.40295 -0.49229 0.39092 -0.22434 -0.02430 0.00626 0.00791 0.01252 0.03403 0.02651 0.27206 0.49059 0.04206 -0.03648 0.00550 0.01345 0.00625 1.13198 0.85476 0.14599 0.16163 0.18094 0.58664 0.33734 0.37064 0.39615 0.25049 0.13631 0.12538 0.11896 0.65242 0.08033 0.02793 0.16116 0.03248 0.01160 0.02449 0.01536 0.02749 1.10437 0.88480 0.22566 0.21136 0.20088 0.74008 0.53290 0.50782 0.48751 0.52242 0.32455 0.27025 0.23015 0.04763 0.01892 -0.02811 -0.04265 0.01353 0.00802 0.01426 0.01464 0.00653 0.27043 0.46360 0.01907 0.03036 0.00575 0.00543 0.01124 0.27121 0.47439 0.01821 -0.00549 0.01357 0.00427 0.00375 0.27186 0.47134 0.02725 0.00335 0.00562 0.01222 0.00386 1.10438 0.88478 0.22501 0.22826 0.18388 0.74098 0.53188 0.53835 0.45719 0.52257 0.31972 0.33499 0.17717 0.04402 0.02909 -0.01918 -0.03213 0.01574 0.00927 0.01398 0.01244 0.00565 0.27174 0.46991 0.02183 -0.00040 0.00593 0.01174 0.00401 0.27127 0.47493 0.02109 -0.00438 0.01359 0.00490 0.00313 0.26998 0.46430 0.00946 0.02413 0.00523 0.00911 0.00767 1.09540 0.89597 0.26026 0.27839 0.24834 0.85866 0.61029 0.63603 0.58989 0.66798 0.38309 0.42535 0.36890 -0.53247 0.00090 -0.02116 -0.03717 0.00914 0.00849 0.00651 0.00801 0.00596 0.26136 0.56832 0.29006 -0.36375 0.00597 0.00339 0.00223 0.24406 0.37961 0.08385 0.09704 0.00829 0.03712 0.00565 1.10439 0.88503 0.20072 0.20346 0.22280 0.72740 0.48654 0.49098 0.53369 0.49633 0.28327 0.29546 0.32423 -0.19145 -0.03204 -0.01492 -0.04638 0.01200 0.00871 0.01228 0.00770 0.01823 1.10433 0.88493 0.21245 0.21331 0.21357 0.73493 0.50173 0.50736 0.50614 0.49440 0.32810 0.31962 0.32694 0.24507 -0.00258 0.01143 0.01246 0.01763 0.00291 0.00807 0.00513 0.01465 1.10431 0.88492 0.21357 0.21425 0.21304 0.73306 0.50870 0.50623 0.50297 0.49668 0.29286 0.32956 0.35023 0.21171 -0.00416 0.00458 0.02062 0.01029 0.00510 0.01254 0.00655 0.01319 0.27327 0.48832 0.09040 -0.00012 0.01072 0.00619 0.00523 0.27248 0.48043 0.07926 -0.01250 0.00860 0.00862 0.00480 0.27232 0.48359 0.07065 -0.01634 0.00494 0.00567 0.01127 0.27286 0.47965 0.07259 0.01440 0.00533 0.00860 0.00841 0.27249 0.48566 0.07927 -0.00483 0.00478 0.00610 0.01100 0.27264 0.48205 0.07329 -0.00277 0.00902 0.00831 0.00497 1.10439 0.88504 0.20390 0.21207 0.21107 0.72779 0.48929 0.51072 0.51171 0.49928 0.32217 0.29773 0.29401 -0.28234 -0.06181 0.00780 -0.06754 0.01643 0.00589 0.01178 0.01187 0.01310 1.10433 0.88492 0.21278 0.21408 0.21253 0.73530 0.50342 0.50488 0.50771 0.49092 0.33700 0.34481 0.28252 0.18601 0.01382 0.02932 -0.01045 0.01274 0.00519 0.01383 0.00604 0.01040 1.10431 0.88495 0.21262 0.21280 0.21498 0.73470 0.50599 0.50672 0.50576 0.48686 0.31520 0.29198 0.34720 0.22175 -0.00949 0.03244 0.02141 0.00856 0.00202 0.01660 0.01343 0.00719 0.27238 0.48596 0.08373 -0.02933 0.01142 0.00569 0.00469 0.27257 0.48455 0.07600 -0.01018 0.00522 0.00820 0.00843 0.27281 0.48096 0.07792 -0.00635 0.00795 0.00964 0.00487 0.27259 0.48717 0.08302 -0.00599 0.00502 0.00794 0.00899 0.27195 0.48598 0.06803 -0.00263 0.01159 0.00533 0.00489 0.27315 0.48105 0.07512 0.00426 0.00520 0.00632 0.01107 0.27507 0.48144 0.09054 -0.00519 0.00841 0.00821 0.00571 0.27448 0.48372 0.11135 -0.01895 0.01135 0.00567 0.00524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 H C C C C H C H C H B C H H H C H H H N H H C C C H H H H H H C C C H H H H H H H H 0.231880 -0.559438 -0.400973 -0.530761 0.702080 0.213593 -0.398170 0.232488 0.309416 0.206559 -0.830469 -0.295522 0.194104 0.220095 0.204503 -0.328032 0.215232 0.215472 0.210122 0.233233 0.232412 0.144372 -0.028465 -0.662584 -0.630793 0.125981 0.158307 0.167902 0.138161 0.145528 0.152497 0.075638 -0.602123 -0.637997 0.165454 0.155199 0.152196 0.141261 0.154852 0.143821 0.135818 0.127150 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 32 33 34 C C C C C C B C C N C C C C C C -0.327558 -0.187379 -0.298273 0.702080 -0.191611 0.309416 -0.598057 0.323180 0.312793 0.377605 0.107353 -0.210394 -0.194606 0.202788 -0.129274 -0.198063 -0.00000 224.395 4.270 242.647 -0.751 -6.539 186.666 220.465 -0.545 224.634 -1.069 -5.436 175.166 -7.5407 -0.0007 -0.0004 -0.0002 6.2484 9.8338 53.0478 62.0555 73.8216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0195 62.0345 73.7282 91.3990 109.8782 133.2182 140.6503 146.2632 210.4481 223.8927 227.4986 232.4262 255.4104 265.4495 276.5731 282.1873 291.1679 295.4199 315.6145 355.0607 358.8784 398.1293 408.5967 430.0285 474.1825 508.5074 529.5614 575.5549 596.5402 632.0290 721.4554 762.5359 774.3407 792.1330 823.4103 849.6059 895.1589 920.6859 925.6733 927.2492 935.9287 954.3469 974.1302 977.8213 979.7374 1015.2061 1024.4281 1039.7982 1048.7005 1069.9295 1075.9233 1086.5559 1102.9575 1122.0910 1139.6127 1158.3554 1170.9274 1189.1068 1191.2740 1194.3607 1208.3485 1220.1872 1256.2217 1274.4237 1283.8907 1300.5421 1318.7178 1331.0016 1343.8533 1349.8266 1386.6579 1391.8216 1403.4018 1407.4746 1449.0767 1449.8680 1479.4967 1482.9202 1485.1635 1486.6199 1490.7346 1493.0950 1493.2567 1498.2775 1499.6432 1504.6244 1505.9581 1509.9174 1511.8582 1517.2735 1528.9233 1550.1122 1639.0156 1676.7849 2008.7570 2855.2568 2977.9884 2995.3792 2996.7981 2999.4394 3003.4016 3009.9982 3055.3684 3058.1963 3060.3985 3067.0907 3069.2413 3077.2941 3079.2686 3081.6126 3092.6994 3095.1909 3172.1336 3175.1883 3180.7204 3184.0681 3186.1299 3193.0339 3198.6141 3212.7849 3.5109 3.4677 2.5990 2.6426 2.6899 3.1572 3.1762 2.9606 2.3104 1.6222 1.3421 1.4465 1.2791 1.5005 1.3354 1.2294 1.1380 1.7988 2.5417 3.1123 3.0228 2.2382 2.3948 2.5301 2.8019 3.4122 3.1575 3.4378 3.3490 4.3493 3.6083 1.9431 3.2307 2.3060 2.3369 2.7590 1.3849 1.4405 1.3598 1.3838 1.5034 2.9557 1.3454 1.3569 1.4537 1.9501 1.3673 1.3900 1.8029 1.7513 2.1944 1.2699 2.6957 2.0474 2.4045 1.8462 1.6598 1.3505 1.5945 1.7965 2.2044 1.5935 1.5005 1.6705 1.7049 1.8549 1.5064 3.2232 1.3216 1.2809 1.2671 1.2812 1.2350 1.2338 1.3474 1.1477 1.1552 1.1595 1.0606 1.0586 1.0539 1.0954 1.6891 1.0594 1.0468 1.0475 1.0604 1.0844 1.0563 1.1536 1.6142 1.1629 5.3114 5.6715 1.0690 1.0862 1.0803 1.0377 1.0365 1.0728 1.0394 1.0427 1.1010 1.1007 1.1004 1.1000 1.0983 1.0332 1.0962 1.0340 1.1005 1.0977 1.1066 1.1067 1.0861 1.1071 1.0903 1.1061 1.0935 1.0983 0.0058 0.0079 0.0083 0.0130 0.0191 0.0330 0.0370 0.0373 0.0603 0.0479 0.0409 0.0460 0.0492 0.0623 0.0602 0.0577 0.0568 0.0925 0.1492 0.2312 0.2294 0.2090 0.2356 0.2757 0.3712 0.5198 0.5217 0.6710 0.7022 1.0236 1.1065 0.6657 1.1413 0.8525 0.9335 1.1734 0.6538 0.7194 0.6865 0.7010 0.7759 1.5861 0.7522 0.7644 0.8221 1.1842 0.8454 0.8854 1.1683 1.1812 1.4967 0.8833 1.9321 1.5188 1.8399 1.4595 1.3408 1.1251 1.3332 1.5099 1.8964 1.3978 1.3951 1.5985 1.6558 1.8485 1.5435 3.3643 1.4062 1.3750 1.4355 1.4623 1.4331 1.4401 1.6670 1.4214 1.4898 1.5024 1.3784 1.3784 1.3799 1.4388 2.2191 1.4012 1.3870 1.3972 1.4169 1.4567 1.4225 1.5647 2.2232 1.6464 8.4067 9.3951 2.5414 5.2175 5.6446 5.4858 5.4844 5.6868 5.5242 5.5661 6.0559 6.0651 6.0724 6.0968 6.0956 5.7644 6.1242 5.7853 6.2018 6.1959 6.5607 6.5738 6.4741 6.6128 6.5212 6.6446 6.5917 6.6792 3.6830 0.6113 0.3457 1.1148 0.3944 3.8103 3.5028 4.2504 9.8871 1.8056 0.1188 0.7549 0.6690 0.7337 0.6288 0.2869 0.9741 0.2402 0.8535 2.0984 4.2868 0.7286 3.5993 3.1080 5.6534 4.4512 18.2145 9.1750 1.4436 2.4078 4.4283 44.1863 9.4473 15.9075 1.2306 0.9624 3.6540 1.4377 4.3450 0.0228 3.9353 22.5377 4.4072 0.2940 0.3434 35.3646 1.1030 13.8288 17.5429 6.0270 11.7224 0.7552 6.3596 14.1951 1.5590 7.3913 1.4265 1.8814 2.4058 0.4339 7.0525 58.9941 37.9818 24.1033 3.3524 12.7194 89.8513 10.0021 0.2419 1.0787 4.0816 6.2176 9.6486 1.9559 95.8122 3.3379 17.8069 2.5104 1.3287 5.1080 1.9754 2.9948 9.1245 2.0675 14.0989 13.4622 12.3361 21.8162 7.0690 4.7477 64.1948 10.3955 10.9056 5.0941 630.8333 1067.4966 43.0581 98.5800 69.2683 33.6711 118.5936 56.4374 34.6807 83.9877 120.7818 61.5134 104.9254 6.2142 73.8865 17.8470 64.0694 58.3974 3.6025 11.3721 3.4376 0.4898 5.7384 1.9436 25.5128 20.1752 0.00 0.04 0.18 -0.00 0.03 0.12 0.00 0.02 0.11 -0.01 0.02 0.06 -0.00 0.01 0.04 0.01 0.03 0.15 -0.01 0.00 -0.02 -0.01 0.02 0.08 -0.01 0.00 -0.03 -0.02 -0.00 -0.07 0.01 0.01 0.05 -0.08 -0.03 -0.14 -0.14 -0.05 -0.12 -0.08 -0.02 -0.21 -0.06 -0.03 -0.10 0.06 -0.02 -0.14 0.04 -0.00 -0.11 0.05 -0.05 -0.21 0.12 0.00 -0.13 -0.01 -0.02 -0.12 -0.01 0.01 0.14 -0.00 -0.02 -0.12 0.08 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