Gaussian 16 4-Mar-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 70 70 131 133 687 (5D, 7F) def2SVP 204 C1[X(C35H33NP)] UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) SCF=(XQC) 465.35496099999966 1 3 AuxInfo=1/0/N:1;2;3;4;5;10;11;12;13;15;17;22;23;24;25;27;29;33;34;35;36;38;40;44;45;46;47;49;51;55;56;57;58;59;60;6;21;7;8;9;14;16;18;19;20;26;28;30;31;32;37;39;41;42;43;48;50;52;53;54;61;62;63;64;65;66;67;68;69;70/rA:70nC0C0C0C0C0N0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3946,.226,-1.015;-1.2485,.2535,-.2777;-.022,-.3379,-.7528;-.0313,-.7496,-2.1387;-1.1947,-.7597,-2.8399;-2.3689,-.3378,-2.2738;-1.3063,.6725,.7247;.878,-1.0717,-2.6457;-1.2528,-1.0908,-3.8759;-3.6896,.7453,-.5224;-3.7299,1.8735,.3101;-4.8941,.113,-.864;-4.9436,2.3473,.8001;-2.8049,2.3971,.5605;-6.1079,.5916,-.3743;-4.8918,-.7795,-1.4942;-6.1369,1.7079,.4605;-4.9581,3.2292,1.4437;-7.0356,.0823,-.6426;-7.0884,2.0824,.8433;1.4889,.2813,-.0352;1.4587,.1605,1.7699;.6509,1.0355,2.5104;2.1944,-.8341,2.424;.5546,.8887,3.8913;.1042,1.8434,2.0191;2.0946,-.9737,3.8064;2.8477,-1.5034,1.8602;1.2695,-.12,4.538;-.0786,1.5686,4.4636;2.6673,-1.7525,4.3125;1.1916,-.2338,5.621;1.6931,2.0417,-.4316;1.1421,2.539,-1.62;2.421,2.8917,.4129;1.3222,3.8779,-1.9595;.5667,1.8867,-2.28;2.5979,4.2286,.065;2.8491,2.5166,1.345;2.0493,4.7212,-1.1194;.8888,4.2636,-2.8839;3.1644,4.888,.7248;2.1864,5.7707,-1.3873;2.9299,-.6097,-.6726;4.1561,.065,-.756;2.856,-1.9631,-1.0309;5.2944,-.6108,-1.1876;4.2309,1.121,-.4914;3.998,-2.6298,-1.4673;1.9117,-2.5028,-.9818;5.217,-1.957,-1.5427;6.2451,-.0787,-1.25;3.9305,-3.6817,-1.7497;6.1104,-2.4837,-1.8839;-2.4897,-2.1483,1.1358;-1.1614,-2.0544,1.4454;-.1588,-2.5312,.5698;-.5229,-3.4673,-.5443;-1.9311,-4.0497,-.3807;-2.9514,-2.9619,-.0361;.8672,-2.5527,.9405;-.8535,-1.495,2.3345;-3.2367,-1.6818,1.784;-.4722,-2.9396,-1.5195;-2.229,-4.581,-1.2969;-1.9216,-4.7931,.434;-3.1016,-2.3109,-.9202;-3.9372,-3.4058,.1737;.2198,-4.2786,-.6129;-3.1901,-.2589,-2.8615; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=py_rad_alkene_stable_opt.log chk=py_rad_alkene_stable_opt.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) SCF=(XQC) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2101,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 12 14 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 724 A 687 A 1168 724 4248.4039931905 70 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0775730923 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 C35H33NP(1+,3) C1 1 C1 1 C1 1 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 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 0 465.35496099999966 AuxInfo=1/0/N:1;2;3;4;5;10;11;12;13;15;17;22;23;24;25;27;29;33;34;35;36;38;40;44;45;46;47;49;51;55;56;57;58;59;60;6;21;7;8;9;14;16;18;19;20;26;28;30;31;32;37;39;41;42;43;48;50;52;53;54;61;62;63;64;65;66;67;68;69;70/rA:70nC0C0C0C0C0N0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3946,.226,-1.015;-1.2485,.2535,-.2777;-.022,-.3379,-.7528;-.0313,-.7496,-2.1388;-1.1947,-.7597,-2.8399;-2.3689,-.3378,-2.2738;-1.3063,.6725,.7247;.878,-1.0717,-2.6457;-1.2528,-1.0908,-3.8759;-3.6896,.7453,-.5224;-3.7299,1.8735,.3101;-4.8941,.113,-.864;-4.9436,2.3473,.8001;-2.8049,2.3971,.5605;-6.108,.5916,-.3743;-4.8918,-.7795,-1.4942;-6.1369,1.7079,.4605;-4.9581,3.2292,1.4437;-7.0356,.0823,-.6426;-7.0884,2.0824,.8433;1.4889,.2813,-.0352;1.4587,.1605,1.7699;.6509,1.0355,2.5104;2.1943,-.8341,2.424;.5546,.8887,3.8913;.1042,1.8434,2.0192;2.0946,-.9737,3.8064;2.8477,-1.5034,1.8602;1.2695,-.12,4.538;-.0786,1.5685,4.4636;2.6673,-1.7525,4.3126;1.1916,-.2338,5.621;1.6931,2.0417,-.4316;1.1421,2.539,-1.62;2.421,2.8917,.4129;1.3222,3.8779,-1.9595;.5667,1.8867,-2.28;2.5979,4.2286,.065;2.8491,2.5166,1.345;2.0493,4.7212,-1.1194;.8888,4.2636,-2.8839;3.1644,4.888,.7248;2.1864,5.7707,-1.3873;2.9299,-.6097,-.6726;4.1561,.065,-.756;2.856,-1.9631,-1.0309;5.2944,-.6108,-1.1876;4.2309,1.121,-.4914;3.998,-2.6298,-1.4673;1.9117,-2.5028,-.9818;5.217,-1.957,-1.5427;6.2451,-.0787,-1.25;3.9305,-3.6817,-1.7497;6.1104,-2.4837,-1.8839;-2.4897,-2.1483,1.1357;-1.1614,-2.0544,1.4454;-.1588,-2.5312,.5698;-.5229,-3.4673,-.5443;-1.9311,-4.0497,-.3807;-2.9514,-2.9619,-.0361;.8672,-2.5527,.9405;-.8535,-1.495,2.3345;-3.2367,-1.6818,1.784;-.4722,-2.9395,-1.5195;-2.229,-4.581,-1.2969;-1.9216,-4.7932,.434;-3.1016,-2.3109,-.9202;-3.9372,-3.4058,.1737;.2198,-4.2786,-.6129;-3.1901,-.2589,-2.8615; 0.1393701 0.0866112 0.0771693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 703 707 707 707 MxSgAt= 70 MxSgA2= 70. 1 open 1 1 1 -1747.54025548140 -1747.70540563877 -0.165150157363 -1747.85134247244 -0.145936833673 -1747.89249103340 -0.041148560960 -1747.89651338418 -0.004022350779 -1747.89910799955 -0.002594615375 -1747.90039665226 -0.001288652705 -1747.90112457751 -0.000727925253 -1747.90151878870 -0.000394211184 -1747.90176081602 -0.000242027321 -1747.90187011068 -0.000109294659 -1747.90189715315 -0.000027042473 -1747.90190287422 -0.000005721069 -1747.90190442003 -0.000001545813 -1747.90190495466 -0.000000534628 -1747.90190516289 -0.000000208236 -1747.90190524048 -0.000000077589 -1747.90190525800 -0.000000017520 -1747.90190526205 -0.000000004048 -1747.90190526343 -0.000000001377 -1747.90190526383 -0.000000000402 -1747.90190526379 0.000000000037 -1747.90190526394 -0.000000000143 -1747.90190526385 0.000000000091 -1747.90190526 24 2.0526 1.730744981118e+03 -1.253140730358e+04 4.804433997100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144652972 LenY= 3144128072 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0526 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 C C C C C N H H H C C C C H C H C H H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C C C H H H H H H H H H H 13 13 13 13 13 14 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 0.01618 -0.02201 0.15852 -0.02242 0.02102 0.08423 -0.00024 -0.00010 -0.00303 -0.01036 0.00986 0.00544 -0.00262 -0.00027 -0.00367 -0.00042 0.00463 0.00017 0.00023 -0.00034 -0.00544 0.00635 -0.00007 -0.00113 0.00046 0.00006 0.00032 0.00003 -0.00018 0.00003 -0.00001 0.00002 0.03885 -0.00184 0.00659 0.00004 0.00013 0.00241 0.00010 -0.00006 -0.00001 0.00020 0.00000 -0.00047 -0.00032 0.00026 -0.00037 -0.00002 -0.00007 0.00002 0.00032 0.00000 0.00001 -0.00001 0.10746 -0.07636 0.19257 -0.02893 0.00868 -0.02492 -0.00760 0.00287 -0.00843 0.01468 -0.00065 -0.00061 0.01300 0.00384 0.00516 -0.00388 9.09335 -12.37174 89.10553 -12.59953 11.81342 13.60767 -0.53671 -0.21675 -6.78278 -5.82182 5.54114 3.05930 -1.47096 -0.59863 -2.06257 -0.93759 2.60394 0.36902 0.50366 -0.76742 -4.92166 3.57020 -0.03981 -0.63636 0.25886 0.14055 0.18026 0.07413 -0.10162 0.05861 -0.02356 0.03498 21.83508 -1.03519 3.70365 0.02161 0.28553 1.35292 0.21948 -0.03597 -0.02171 0.43933 0.00927 -0.26558 -0.17786 0.14623 -0.20944 -0.05109 -0.03970 0.03558 0.18185 0.00163 0.02411 -0.02623 60.40157 -42.91904 108.24528 -16.26037 4.87847 -14.01001 -16.98170 6.42111 -18.83075 32.80997 -1.45599 -1.36356 29.06268 8.57737 11.53185 -8.66693 3.24473 -4.41455 31.79507 -4.49583 4.21532 4.85556 -0.19151 -0.07734 -2.42027 -2.07737 1.97722 1.09163 -0.52488 -0.21360 -0.73597 -0.33456 0.92915 0.13168 0.17972 -0.27383 -1.75617 1.27394 -0.01420 -0.22707 0.09237 0.05015 0.06432 0.02645 -0.03626 0.02091 -0.00841 0.01248 7.79130 -0.36938 1.32156 0.00771 0.10188 0.48276 0.07831 -0.01284 -0.00775 0.15676 0.00331 -0.09476 -0.06347 0.05218 -0.07473 -0.01823 -0.01417 0.01270 0.06489 0.00058 0.00860 -0.00936 21.55278 -15.31458 38.62461 -5.80211 1.74076 -4.99912 -6.05949 2.29121 -6.71928 11.70741 -0.51954 -0.48655 10.37029 3.06062 4.11485 -3.09257 3.03321 -4.12677 29.72241 -4.20275 3.94053 4.53903 -0.17903 -0.07230 -2.26249 -1.94195 1.84833 1.02047 -0.49066 -0.19968 -0.68800 -0.31275 0.86858 0.12309 0.16800 -0.25598 -1.64169 1.19089 -0.01328 -0.21227 0.08635 0.04688 0.06013 0.02473 -0.03390 0.01955 -0.00786 0.01167 7.28340 -0.34530 1.23541 0.00721 0.09524 0.45129 0.07321 -0.01200 -0.00724 0.14655 0.00309 -0.08859 -0.05933 0.04878 -0.06986 -0.01704 -0.01324 0.01187 0.06066 0.00055 0.00804 -0.00875 20.14780 -14.31625 36.10674 -5.42388 1.62728 -4.67324 -5.66449 2.14185 -6.28126 10.94423 -0.48567 -0.45484 9.69427 2.86110 3.84661 -2.89098 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 -0.079667 -0.004400 -0.247689 -0.004383 -0.087173 -0.262385 -0.003188 0.003576 -0.015098 0.010975 -0.011691 -0.005768 0.007523 -0.000715 0.008260 0.005259 -0.010659 0.000740 0.001969 0.001733 0.008876 -0.004007 -0.002063 0.001102 -0.001158 -0.002181 -0.000267 0.003585 -0.001398 -0.001047 0.000048 -0.000594 -0.016182 -0.002218 -0.004555 -0.000739 -0.002374 -0.001149 -0.000078 -0.000768 -0.000790 -0.000180 -0.000353 0.007286 0.002890 0.006274 0.002155 0.002703 0.003327 0.008101 0.001499 0.001294 0.001797 0.001240 -0.310774 0.129294 -0.369497 -0.008815 0.018042 -0.001909 0.041453 0.010003 -0.002556 -0.009943 -0.002018 -0.002176 -0.002578 0.003165 -0.005340 0.017173 0.135661 0.023779 0.340514 -0.015843 0.160080 0.485245 0.003051 -0.006649 -0.004085 -0.001555 -0.002717 -0.009617 0.000138 0.002315 -0.001202 -0.002496 0.001826 0.000246 -0.000860 -0.000907 -0.034520 -0.003955 -0.000572 -0.002901 -0.000589 0.001342 -0.001510 -0.002711 -0.000942 -0.000189 -0.001238 -0.000710 0.037101 0.004586 0.004591 0.001904 0.003107 0.003158 0.000136 0.001815 0.001459 0.000819 0.000949 -0.002528 -0.001908 -0.003786 -0.000700 -0.000925 -0.001151 -0.003970 -0.001491 -0.000607 -0.000730 -0.000655 0.310757 -0.147820 0.410139 0.011855 -0.005604 0.001971 -0.016156 -0.010492 0.000029 0.001396 0.002622 0.007279 -0.001822 -0.000083 0.007826 -0.012565 -0.055994 -0.019379 -0.092825 0.020227 -0.072907 -0.222860 0.000136 0.003072 0.019183 -0.009420 0.014408 0.015385 -0.007660 -0.001599 -0.007058 -0.002763 0.008833 -0.000986 -0.001109 -0.000826 0.025643 0.007962 0.002635 0.001799 0.001746 0.000839 0.001777 -0.000874 0.002341 0.001235 0.001190 0.001304 -0.020918 -0.002368 -0.000036 -0.001165 -0.000733 -0.002009 -0.000057 -0.001047 -0.000670 -0.000639 -0.000596 -0.004758 -0.000982 -0.002489 -0.001455 -0.001778 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON03 GRUFOR 2026-03-04T00:00:00.000 0 coments 1 3 Version=ES64L-G16RevC.02 State=3-A HF=-1747.9019053 S2=2.052628 S2-1=0. S2A=2.001064 RMSD=5.541e-09 Dipole=1.1613711,0.7602896,-1.0488934 Quadrupole=13.3435698,-9.0994841,-4.2440858,-2.3842694,6.3806437,7.9683179 PG=C01 [X(C35H33N1P1)] 0 -2.39456 0.226004 -1.014957 0 -1.248529 0.253507 -0.277657 0 -0.02195 -0.337863 -0.752838 0 -0.031331 -0.749564 -2.138752 0 -1.194741 -0.759668 -2.839935 0 -2.36888 -0.337845 -2.273775 0 -1.306278 0.672546 0.724653 0 0.87796 -1.071732 -2.645674 0 -1.252829 -1.090842 -3.875942 0 -3.689597 0.745268 -0.522406 0 -3.729882 1.873502 0.310071 0 -4.894062 0.112996 -0.86403 0 -4.943576 2.347319 0.800123 0 -2.804872 2.397063 0.560503 0 -6.107951 0.59162 -0.374265 0 -4.891758 -0.779548 -1.494163 0 -6.136882 1.707874 0.460532 0 -4.958094 3.229232 1.443742 0 -7.035636 0.082278 -0.642621 0 -7.088403 2.082443 0.843337 0 1.488916 0.281331 -0.035208 0 1.458682 0.160472 1.769882 0 0.650908 1.03555 2.51043 0 2.194346 -0.834135 2.42398 0 0.554587 0.888656 3.891324 0 0.10415 1.843426 2.019151 0 2.094568 -0.973686 3.806386 0 2.84766 -1.503395 1.860243 0 1.2695 -0.120022 4.538042 0 -0.078618 1.568547 4.463637 0 2.667344 -1.752459 4.312552 0 1.191558 -0.233794 5.620998 0 1.693137 2.041714 -0.431644 0 1.142059 2.539027 -1.619977 0 2.420986 2.891674 0.412935 0 1.322186 3.877943 -1.959499 0 0.566728 1.886662 -2.280006 0 2.597922 4.228571 0.065014 0 2.849125 2.516556 1.345011 0 2.049289 4.721175 -1.119358 0 0.888802 4.263607 -2.883926 0 3.16445 4.887994 0.724795 0 2.186441 5.770707 -1.387252 0 2.92994 -0.609658 -0.672624 0 4.156079 0.065037 -0.75599 0 2.855988 -1.963073 -1.030876 0 5.29443 -0.610809 -1.1876 0 4.230891 1.12104 -0.491437 0 3.997956 -2.629806 -1.46734 0 1.911723 -2.502818 -0.981808 0 5.217001 -1.957033 -1.542742 0 6.245119 -0.078698 -1.249964 0 3.930531 -3.681678 -1.749705 0 6.11041 -2.48367 -1.883879 0 -2.489679 -2.148298 1.135747 0 -1.16144 -2.054373 1.445357 0 -0.158793 -2.531198 0.569834 0 -0.522882 -3.467334 -0.544261 0 -1.931134 -4.049657 -0.3807 0 -2.951447 -2.961902 -0.036084 0 0.867174 -2.552691 0.940533 0 -0.853513 -1.495023 2.33451 0 -3.236661 -1.681787 1.783987 0 -0.472161 -2.939548 -1.519539 0 -2.228952 -4.581025 -1.296904 0 -1.921584 -4.793153 0.433979 0 -3.101604 -2.310934 -0.920193 0 -3.937176 -3.405795 0.173655 0 0.219776 -4.278643 -0.612917 0 -3.190062 -0.258898 -2.861547 Gaussian 16 4-Mar-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 204 C1[X(C35H33NP)] UwB97XD def2SVP Stability #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) stable=opt guess=(read,mix) SCF=(XQC) 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 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 0 465.35496099999966 AuxInfo=1/0/N:1;2;3;4;5;10;11;12;13;15;17;22;23;24;25;27;29;33;34;35;36;38;40;44;45;46;47;49;51;55;56;57;58;59;60;6;21;7;8;9;14;16;18;19;20;26;28;30;31;32;37;39;41;42;43;48;50;52;53;54;61;62;63;64;65;66;67;68;69;70/rA:70nC0C0C0C0C0N0H0H0H0C0C0C0C0H0C0H0C0H0H0H0P0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3946,.226,-1.015;-1.2485,.2535,-.2777;-.022,-.3379,-.7528;-.0313,-.7496,-2.1388;-1.1947,-.7597,-2.8399;-2.3689,-.3378,-2.2738;-1.3063,.6725,.7247;.878,-1.0717,-2.6457;-1.2528,-1.0908,-3.8759;-3.6896,.7453,-.5224;-3.7299,1.8735,.3101;-4.8941,.113,-.864;-4.9436,2.3473,.8001;-2.8049,2.3971,.5605;-6.108,.5916,-.3743;-4.8918,-.7795,-1.4942;-6.1369,1.7079,.4605;-4.9581,3.2292,1.4437;-7.0356,.0823,-.6426;-7.0884,2.0824,.8433;1.4889,.2813,-.0352;1.4587,.1605,1.7699;.6509,1.0355,2.5104;2.1943,-.8341,2.424;.5546,.8887,3.8913;.1042,1.8434,2.0192;2.0946,-.9737,3.8064;2.8477,-1.5034,1.8602;1.2695,-.12,4.538;-.0786,1.5685,4.4636;2.6673,-1.7525,4.3126;1.1916,-.2338,5.621;1.6931,2.0417,-.4316;1.1421,2.539,-1.62;2.421,2.8917,.4129;1.3222,3.8779,-1.9595;.5667,1.8867,-2.28;2.5979,4.2286,.065;2.8491,2.5166,1.345;2.0493,4.7212,-1.1194;.8888,4.2636,-2.8839;3.1644,4.888,.7248;2.1864,5.7707,-1.3873;2.9299,-.6097,-.6726;4.1561,.065,-.756;2.856,-1.9631,-1.0309;5.2944,-.6108,-1.1876;4.2309,1.121,-.4914;3.998,-2.6298,-1.4673;1.9117,-2.5028,-.9818;5.217,-1.957,-1.5427;6.2451,-.0787,-1.25;3.9305,-3.6817,-1.7497;6.1104,-2.4837,-1.8839;-2.4897,-2.1483,1.1357;-1.1614,-2.0544,1.4454;-.1588,-2.5312,.5698;-.5229,-3.4673,-.5443;-1.9311,-4.0497,-.3807;-2.9514,-2.9619,-.0361;.8672,-2.5527,.9405;-.8535,-1.495,2.3345;-3.2367,-1.6818,1.784;-.4722,-2.9395,-1.5195;-2.229,-4.581,-1.2969;-1.9216,-4.7932,.434;-3.1016,-2.3109,-.9202;-3.9372,-3.4058,.1737;.2198,-4.2786,-.6129;-3.1901,-.2589,-2.8615; chk=py_rad_alkene_stable_opt.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) stable=opt guess=(r 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,72=2,74=-58,116=-2/1,2,3 4/5=1,13=-1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=6,53=2/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 12 14 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 724 A 687 A 687 1168 724 132 132 4248.4039931905 70 70 70 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0775730923 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 C35H33NP(1+) C1 1 C1 1 C1 1 0.1393701 0.0866112 0.0771693 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 703 707 707 707 MxSgAt= 70 MxSgA2= 70. -77.32590 -14.51481 -10.37177 -10.36191 -10.34770 -10.34538 -10.34313 -10.34170 -10.33788 -10.33719 -10.33674 -10.33669 -10.33521 -10.33412 -10.33332 -10.32865 -10.32860 -10.32750 -10.32712 -10.32701 -10.32655 -10.32608 -10.32608 -10.32582 -10.32469 -10.32422 -10.32044 -10.31866 -10.31623 -10.31578 -10.31491 -10.31185 -10.30268 -10.29732 -10.29672 -10.29542 -10.29253 -6.77514 -4.92658 -4.92635 -4.92588 -1.08922 -0.99588 -0.97983 -0.97772 -0.97129 -0.94274 -0.93138 -0.90505 -0.90023 -0.87102 -0.86807 -0.86598 -0.86446 -0.86167 -0.85358 -0.84501 -0.83609 -0.83480 -0.80616 -0.75653 -0.75255 -0.72785 -0.72282 -0.72134 -0.71504 -0.71134 -0.70769 -0.70292 -0.70085 -0.69577 -0.67678 -0.66943 -0.63980 -0.63514 -0.62465 -0.61332 -0.60213 -0.59662 -0.59405 -0.58300 -0.57505 -0.57157 -0.57030 -0.56119 -0.55932 -0.55731 -0.55561 -0.55052 -0.54438 -0.54185 -0.53390 -0.53280 -0.53082 -0.52871 -0.52512 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0.59565 0.59981 0.60722 0.61042 0.61397 0.61753 0.62036 0.62588 0.63148 0.63444 0.63824 0.64276 0.64585 0.65370 0.65745 0.66261 0.66717 0.67354 0.67574 0.67989 0.68280 0.68428 0.69172 0.69404 0.70187 0.70905 0.71570 0.71732 0.71909 0.72205 0.72357 0.72662 0.72823 0.73195 0.73333 0.73672 0.73913 0.74222 0.74498 0.74675 0.74893 0.75207 0.75350 0.75700 0.75817 0.76433 0.76461 0.76850 0.77021 0.77231 0.77376 0.77610 0.77842 0.78394 0.78705 0.78799 0.79237 0.79402 0.79645 0.79912 0.80071 0.80242 0.80446 0.81025 0.81302 0.81886 0.82034 0.82531 0.82906 0.83041 0.83538 0.83932 0.84552 0.84971 0.85106 0.85677 0.86041 0.86171 0.87101 0.87526 0.88113 0.88526 0.88624 0.88907 0.89700 0.90393 0.90871 0.91073 0.92078 0.92415 0.92471 0.93473 0.94083 0.94703 0.94845 0.96195 0.96419 0.97210 0.98192 0.98456 0.99220 1.00081 1.00333 1.01024 1.01847 1.02029 1.02277 1.02933 1.03105 1.03990 1.04445 1.04911 1.06176 1.06687 1.07164 1.08885 1.09537 1.11350 1.11908 1.13422 1.15864 1.16264 1.16512 1.16718 1.18416 1.18529 1.18909 1.19509 1.21265 1.22312 1.23234 1.23376 1.24605 1.26374 1.26750 1.27437 1.27546 1.27895 1.28719 1.29377 1.30548 1.30622 1.31025 1.31311 1.31513 1.31993 1.32188 1.32905 1.33121 1.34170 1.34440 1.34597 1.35059 1.35651 1.36441 1.36789 1.37013 1.37226 1.37855 1.38034 1.38701 1.38820 1.39399 1.39770 1.40574 1.40840 1.41558 1.42459 1.42678 1.43566 1.43991 1.44632 1.46488 1.47905 1.49749 1.53752 1.55897 1.58037 1.59983 1.60435 1.61729 1.62421 1.62974 1.65242 1.66245 1.67521 1.68477 1.69856 1.72645 1.73711 1.73963 1.74108 1.74696 1.74988 1.75056 1.76090 1.76583 1.76798 1.77408 1.77558 1.77771 1.78124 1.78603 1.78800 1.79125 1.79880 1.80118 1.80581 1.81035 1.81271 1.81416 1.81620 1.81883 1.82296 1.82631 1.82989 1.83105 1.83378 1.83663 1.83755 1.84028 1.84181 1.84851 1.85233 1.85524 1.85815 1.86043 1.86959 1.87059 1.88060 1.88598 1.88848 1.89017 1.89593 1.89806 1.89963 1.90657 1.91037 1.91199 1.92280 1.92440 1.93009 1.93292 1.94192 1.94598 1.94864 1.95321 1.96058 1.96356 1.97020 1.97948 1.98925 1.99225 1.99934 2.00826 2.01430 2.01750 2.01831 2.02011 2.02302 2.02366 2.02821 2.02870 2.03852 2.04362 2.04581 2.04930 2.05403 2.05500 2.05780 2.06043 2.06759 2.06916 2.07360 2.07646 2.08161 2.09021 2.09457 2.09907 2.10861 2.12233 2.12738 2.13403 2.14250 2.14346 2.14720 2.15548 2.16625 2.16906 2.17680 2.18540 2.18973 2.19621 2.19814 2.21180 2.21868 2.22360 2.22965 2.23255 2.23611 2.24132 2.24867 2.25210 2.25970 2.26317 2.27680 2.28991 2.29251 2.31034 2.31579 2.32676 2.33566 2.34647 2.34861 2.35132 2.35256 2.35587 2.35857 2.35910 2.36654 2.36888 2.37156 2.37394 2.37749 2.38009 2.38348 2.38811 2.40556 2.40952 2.41304 2.41541 2.41966 2.42342 2.42650 2.42990 2.43796 2.44100 2.44484 2.45983 2.47083 2.47417 2.48113 2.48647 2.49658 2.50469 2.51681 2.52628 2.54327 2.56118 2.59308 2.59333 2.59913 2.60175 2.61591 2.64655 2.65460 2.67588 2.67912 2.68111 2.68368 2.68546 2.68873 2.69191 2.69302 2.70196 2.70496 2.70526 2.71590 2.72051 2.73482 2.74393 2.76263 2.79503 2.79851 2.80074 2.80181 2.80320 2.80658 2.80892 2.81263 2.81438 2.82390 2.83092 2.83716 2.85541 2.86961 2.88670 2.89046 2.90005 2.90494 2.91046 2.93587 2.94570 2.94955 2.95093 2.95120 2.95802 2.95876 2.96551 2.96778 2.97218 2.99310 3.02979 3.04242 3.06195 3.08045 3.09435 3.10567 3.11196 3.11742 3.12212 3.13696 3.16897 3.17447 3.18546 3.18830 3.19167 3.19890 3.21124 3.21809 3.26725 3.27028 3.27250 3.27832 3.44543 3.48077 3.66119 3.66997 3.67904 3.67992 3.76103 1-A. 2.6939 2.0321 -2.6807 4.3097 -158.9387 -189.4930 -182.9684 -3.0719 8.7284 10.1661 18.1947 -12.3596 -5.8350 -3.0719 8.7284 10.1661 -12.0630 82.8637 29.2983 68.2028 -17.1039 -52.6908 -10.3185 -2.5933 -29.0063 -21.6475 -9794.7110 -5488.5566 -3408.4381 -256.4585 -162.5772 122.3798 4.8490 266.2857 19.1676 -2685.1842 -2544.0334 -1599.4003 230.0137 -88.8688 -59.5772 1 open 1 1 1 -1747.82984563258 -1747.88492273376 -0.055077101179 -1747.90929232563 -0.024369591873 -1747.92613250322 -0.016840177588 -1747.93265814639 -0.006525643166 -1747.93415584374 -0.001497697349 -1747.93459831220 -0.000442468467 -1747.93482728543 -0.000228973225 -1747.93496114353 -0.000133858105 -1747.93502658142 -0.000065437884 -1747.93505304126 -0.000026459845 -1747.93506354914 -0.000010507879 -1747.93507087823 -0.000007329093 -1747.93507552418 -0.000004645944 -1747.93507751090 -0.000001986717 -1747.93507837203 -0.000000861136 -1747.93507858647 -0.000000214435 -1747.93507866691 -0.000000080442 -1747.93507870233 -0.000000035418 -1747.93507871194 -0.000000009617 -1747.93507871387 -0.000000001924 -1747.93507871415 -0.000000000280 -1747.93507871423 -0.000000000077 -1747.93507871437 -0.000000000144 -1747.93507871432 0.000000000051 -1747.93507871 25 0.3231 1.730532644370e+03 -1.253120972135e+04 4.804415578162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144652972 LenY= 3144128072 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.3231 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 C C C C C N H H H C C C C H C H C H H H P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C C C H H H H H H H H H H 13 13 13 13 13 14 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 -0.00792 0.01252 -0.07565 0.01306 -0.01074 -0.04171 0.00002 0.00000 0.00156 0.00660 -0.00519 -0.00303 0.00145 0.00015 0.00206 0.00023 -0.00247 -0.00009 -0.00012 0.00018 0.00986 -0.00376 0.00005 0.00039 -0.00032 -0.00003 -0.00015 -0.00007 0.00020 -0.00001 0.00002 -0.00002 -0.02230 0.00170 -0.00355 0.00009 -0.00005 -0.00134 -0.00006 0.00007 0.00000 -0.00011 0.00000 0.00005 0.00031 0.00008 0.00016 0.00001 0.00009 -0.00000 -0.00012 0.00000 -0.00000 0.00001 0.05582 -0.04357 0.09489 -0.01563 0.00511 -0.01309 -0.00553 0.00180 -0.00466 0.00877 -0.00035 -0.00031 0.00703 0.00206 0.00296 0.00194 -4.45086 7.03996 -42.52387 7.34242 -6.03931 -6.73906 0.03677 0.00375 3.48580 3.71176 -2.91901 -1.70212 0.81635 0.34456 1.15613 0.50859 -1.38933 -0.20913 -0.27798 0.41249 8.92518 -2.11435 0.02564 0.21662 -0.18078 -0.07514 -0.08264 -0.15318 0.11433 -0.01695 0.03519 -0.03353 -12.53749 0.95386 -1.99317 0.05032 -0.10521 -0.75232 -0.13010 0.04190 0.00785 -0.23724 0.00085 0.02586 0.17302 0.04660 0.08942 0.02028 0.04807 -0.01113 -0.06698 0.00527 -0.00449 0.01391 31.37380 -24.49310 53.33631 -8.78669 2.87042 -7.35907 -12.35831 4.01886 -10.40710 19.60103 -0.78188 -0.68585 15.71144 4.60982 6.61245 4.34631 -1.58818 2.51203 -15.17358 2.61996 -2.15498 -2.40466 0.01312 0.00134 1.24382 1.32445 -1.04157 -0.60736 0.29130 0.12295 0.41254 0.18148 -0.49575 -0.07462 -0.09919 0.14719 3.18473 -0.75445 0.00915 0.07730 -0.06451 -0.02681 -0.02949 -0.05466 0.04080 -0.00605 0.01256 -0.01196 -4.47369 0.34036 -0.71121 0.01796 -0.03754 -0.26845 -0.04642 0.01495 0.00280 -0.08465 0.00030 0.00923 0.06174 0.01663 0.03191 0.00724 0.01715 -0.00397 -0.02390 0.00188 -0.00160 0.00496 11.19495 -8.73975 19.03172 -3.13531 1.02424 -2.62590 -4.40975 1.43403 -3.71351 6.99414 -0.27900 -0.24473 5.60623 1.64490 2.35949 1.55087 -1.48465 2.34828 -14.18444 2.44917 -2.01450 -2.24791 0.01227 0.00125 1.16274 1.23811 -0.97368 -0.56776 0.27231 0.11493 0.38564 0.16965 -0.46343 -0.06976 -0.09272 0.13759 2.97712 -0.70527 0.00855 0.07226 -0.06030 -0.02506 -0.02757 -0.05110 0.03814 -0.00565 0.01174 -0.01118 -4.18206 0.31817 -0.66485 0.01678 -0.03510 -0.25095 -0.04340 0.01397 0.00262 -0.07913 0.00028 0.00863 0.05771 0.01554 0.02983 0.00677 0.01603 -0.00371 -0.02234 0.00176 -0.00150 0.00464 10.46517 -8.17002 17.79108 -2.93092 0.95747 -2.45472 -4.12229 1.34055 -3.47144 6.53820 -0.26081 -0.22877 5.24077 1.53767 2.20568 1.44977 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 0.039104 -0.003806 0.138331 -0.004159 0.042110 0.130230 -0.000451 -0.002873 0.006494 -0.007901 0.005804 0.004013 -0.004215 -0.000574 -0.003522 -0.001469 0.006105 -0.000558 -0.000105 -0.000581 -0.001655 0.001378 0.000438 0.000882 -0.000196 0.000344 -0.000124 0.001136 0.000481 0.000017 0.000174 -0.000022 0.009055 0.000737 0.002433 0.000046 0.000607 0.000511 0.000075 0.000313 0.000167 0.000036 0.000067 -0.001474 -0.000564 0.000750 -0.000274 -0.000909 0.000119 0.002386 0.000104 -0.000172 0.000295 -0.000006 -0.166200 0.079141 -0.202641 -0.001020 0.011373 -0.000411 0.025065 0.008127 -0.001278 -0.000613 0.000020 -0.000272 -0.000035 0.001731 -0.001328 -0.009448 -0.070938 0.002756 -0.191050 0.013076 -0.081500 -0.242946 0.004003 0.002293 0.001071 0.003447 0.003668 0.005015 0.000819 0.000934 0.000489 0.000184 -0.000692 0.000532 0.000084 0.000577 0.024101 0.003836 0.001509 0.000453 0.000515 0.000951 -0.000124 -0.000350 0.000184 0.000346 -0.000244 -0.000022 -0.020076 -0.001342 -0.001839 -0.000313 -0.000654 -0.001270 0.000449 -0.000589 -0.000365 -0.000128 -0.000195 0.000712 0.000618 -0.000725 0.000038 0.000529 -0.000442 -0.003653 0.000133 0.000093 -0.000411 -0.000042 0.167385 -0.086898 0.222504 0.003053 -0.005876 -0.000461 -0.011067 -0.004046 0.001274 -0.006585 -0.001037 0.002391 -0.004347 -0.000783 0.001075 0.005806 0.031834 0.001050 0.052718 -0.008917 0.039390 0.112717 -0.003552 0.000581 -0.007565 0.004454 -0.009472 -0.009028 0.003396 -0.000360 0.003033 0.001285 -0.005413 0.000026 0.000021 0.000004 -0.022446 -0.005214 -0.001947 -0.001336 -0.000320 -0.001295 0.000248 -0.000786 -0.000665 -0.000363 0.000070 0.000044 0.011021 0.000605 -0.000595 0.000267 0.000047 0.000759 -0.000524 0.000276 0.000197 0.000093 0.000127 0.000762 -0.000054 -0.000025 0.000236 0.000380 0.000323 0.001267 -0.000237 0.000079 0.000115 0.000048 -0.001185 0.007757 -0.019864 -0.002033 -0.005496 0.000872 -0.013998 -0.004081 0.000003 0.007198 0.001017 -0.002119 0.004382 -0.000949 0.000254 0.003642 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 -0.027909 0.007615 -0.015506 0.002005 -0.035748 -0.109277 0.001658 0.001582 -0.001649 -0.000687 -0.000029 0.001378 -0.000134 0.000218 -0.000682 -0.001178 0.001438 0.000016 -0.000045 0.000485 0.032817 -0.000011 0.001319 0.001797 -0.000370 0.000258 -0.000146 0.001238 0.000981 0.000139 0.000229 0.000148 -0.004700 -0.000884 -0.001643 -0.000367 -0.001167 -0.000633 -0.000319 -0.000295 -0.000268 -0.000236 -0.000128 0.001207 0.000624 0.001846 0.000229 0.000117 0.000503 0.002207 0.000410 0.000151 0.000210 0.000197 0.021100 -0.009581 0.032644 0.000462 -0.001249 0.000868 0.004342 -0.002548 -0.013427 0.001176 0.000502 0.000790 -0.002315 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2.19814 2.21180 2.21868 2.22360 2.22965 2.23255 2.23611 2.24132 2.24867 2.25210 2.25970 2.26317 2.27680 2.28991 2.29251 2.31034 2.31579 2.32676 2.33566 2.34647 2.34861 2.35132 2.35256 2.35587 2.35857 2.35910 2.36654 2.36888 2.37156 2.37394 2.37749 2.38009 2.38348 2.38811 2.40556 2.40952 2.41304 2.41541 2.41966 2.42342 2.42650 2.42990 2.43796 2.44100 2.44484 2.45983 2.47083 2.47417 2.48113 2.48647 2.49658 2.50469 2.51681 2.52628 2.54327 2.56118 2.59308 2.59333 2.59913 2.60175 2.61591 2.64655 2.65460 2.67588 2.67912 2.68111 2.68368 2.68546 2.68873 2.69191 2.69302 2.70196 2.70496 2.70526 2.71590 2.72051 2.73482 2.74393 2.76263 2.79503 2.79851 2.80074 2.80181 2.80320 2.80658 2.80892 2.81263 2.81438 2.82390 2.83092 2.83716 2.85541 2.86961 2.88670 2.89046 2.90005 2.90494 2.91046 2.93587 2.94570 2.94955 2.95093 2.95120 2.95802 2.95876 2.96551 2.96778 2.97218 2.99310 3.02979 3.04242 3.06195 3.08045 3.09435 3.10567 3.11196 3.11742 3.12212 3.13696 3.16897 3.17447 3.18546 3.18830 3.19167 3.19890 3.21124 3.21809 3.26725 3.27028 3.27250 3.27832 3.44543 3.48077 3.66119 3.66997 3.67904 3.67992 3.76103 1-A. 2.6939 2.0321 -2.6807 4.3097 -158.9387 -189.4930 -182.9684 -3.0719 8.7284 10.1661 18.1947 -12.3596 -5.8350 -3.0719 8.7284 10.1661 -12.0630 82.8637 29.2983 68.2028 -17.1039 -52.6908 -10.3185 -2.5933 -29.0063 -21.6475 -9794.7110 -5488.5566 -3408.4381 -256.4585 -162.5772 122.3798 4.8490 266.2857 19.1676 -2685.1842 -2544.0334 -1599.4003 230.0137 -88.8688 -59.5772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON03 GRUFOR 2026-03-04T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-1747.9350787 S2=0.323099 S2-1=0. S2A=0.026787 RMSD=6.416e-09 Dipole=1.0598738,0.7995017,-1.0546868 Quadrupole=13.5272778,-9.1890929,-4.3381849,-2.2838695,6.4893209,7.5582739 PG=C01 [X(C35H33N1P1)] 0 -2.39456 0.226004 -1.014957 0 -1.248529 0.253507 -0.277657 0 -0.02195 -0.337863 -0.752838 0 -0.031331 -0.749564 -2.138752 0 -1.194741 -0.759668 -2.839935 0 -2.36888 -0.337845 -2.273775 0 -1.306278 0.672546 0.724653 0 0.87796 -1.071732 -2.645674 0 -1.252829 -1.090842 -3.875942 0 -3.689597 0.745268 -0.522406 0 -3.729882 1.873502 0.310071 0 -4.894062 0.112996 -0.86403 0 -4.943576 2.347319 0.800123 0 -2.804872 2.397063 0.560503 0 -6.107951 0.59162 -0.374265 0 -4.891758 -0.779548 -1.494163 0 -6.136882 1.707874 0.460532 0 -4.958094 3.229232 1.443742 0 -7.035636 0.082278 -0.642621 0 -7.088403 2.082443 0.843337 0 1.488916 0.281331 -0.035208 0 1.458682 0.160472 1.769882 0 0.650908 1.03555 2.51043 0 2.194346 -0.834135 2.42398 0 0.554587 0.888656 3.891324 0 0.10415 1.843426 2.019151 0 2.094568 -0.973686 3.806386 0 2.84766 -1.503395 1.860243 0 1.2695 -0.120022 4.538042 0 -0.078618 1.568547 4.463637 0 2.667344 -1.752459 4.312552 0 1.191558 -0.233794 5.620998 0 1.693137 2.041714 -0.431644 0 1.142059 2.539027 -1.619977 0 2.420986 2.891674 0.412935 0 1.322186 3.877943 -1.959499 0 0.566728 1.886662 -2.280006 0 2.597922 4.228571 0.065014 0 2.849125 2.516556 1.345011 0 2.049289 4.721175 -1.119358 0 0.888802 4.263607 -2.883926 0 3.16445 4.887994 0.724795 0 2.186441 5.770707 -1.387252 0 2.92994 -0.609658 -0.672624 0 4.156079 0.065037 -0.75599 0 2.855988 -1.963073 -1.030876 0 5.29443 -0.610809 -1.1876 0 4.230891 1.12104 -0.491437 0 3.997956 -2.629806 -1.46734 0 1.911723 -2.502818 -0.981808 0 5.217001 -1.957033 -1.542742 0 6.245119 -0.078698 -1.249964 0 3.930531 -3.681678 -1.749705 0 6.11041 -2.48367 -1.883879 0 -2.489679 -2.148298 1.135747 0 -1.16144 -2.054373 1.445357 0 -0.158793 -2.531198 0.569834 0 -0.522882 -3.467334 -0.544261 0 -1.931134 -4.049657 -0.3807 0 -2.951447 -2.961902 -0.036084 0 0.867174 -2.552691 0.940533 0 -0.853513 -1.495023 2.33451 0 -3.236661 -1.681787 1.783987 0 -0.472161 -2.939548 -1.519539 0 -2.228952 -4.581025 -1.296904 0 -1.921584 -4.793153 0.433979 0 -3.101604 -2.310934 -0.920193 0 -3.937176 -3.405795 0.173655 0 0.219776 -4.278643 -0.612917 0 -3.190062 -0.258898 -2.861547