Gaussian 09 20-Sep-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 168 C1[X(C28H21MnN5O3)] UB3LYP Gen SP #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyppop=(regular, npa) 509.2693489999997 1 5 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;47,48,46,49,44,43,51,45,50,42;31,32,30,33,28,27,29,34,26,35;1;24/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:58MnO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/408950/Gau-25403.inp" -scrdir="/localscratch/408950/" chk=Mn_3a1_20_OH_HSb3lyp.chk nprocshared=40 mem=100GB #p guess=read gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc ub3lyp p 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_3a1_20_OH/Mn_3a1_20_OH.com auto gene 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 55 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 139854 LenC2= 18768 LenP2D= 57580. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 670 RedAO= T EigKep= 4.14D-05 NBF= 670 NBsUse= 670 1.00D-06 EigRej= -1.00D+00 NBFU= 670 (5D, 7F) 17 18 19 20 21 22 23 25 36 37 38 39 40 41 52 53 54 55 56 57 58 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 43 44 45 46 47 48 49 50 51 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 26 35 42 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 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 7 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 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 528 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 58 58 58 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C28H21MnN5O3(1+,5) 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 0 509.2693489999997 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;47,48,46,49,44,43,51,45,50,42;31,32,30,33,28,27,29,34,26,35;1;24/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:58MnO1C3OC3C3C3C3C3C3C3C3C3C3N2NHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540216 0.0690137 0.0640644 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 658 658 658 660 661 MxSgAt= 58 MxSgA2= 58. 1 open 1 1 1 -1683.04046914382 -1683.04905794441 -0.008588800585 -1683.04597051600 0.003087428405 -1683.04993511193 -0.003964595930 -1683.05007862015 -0.000143508217 -1683.05008983936 -0.000011219208 -1683.05009075235 -0.000000912994 -1683.05009127465 -0.000000522303 -1683.05009142221 -0.000000147555 -1683.05009146241 -0.000000040198 -1683.05009147648 -0.000000014078 -1683.05009147845 -0.000000001970 -1683.05009147932 -0.000000000865 -1683.05009147959 -0.000000000267 -1683.05009147974 -0.000000000152 -1683.05009147982 -0.000000000081 -1683.05009147980 0.000000000020 -1683.05009147980 0.000000000003 -1683.05009148 18 6.0483 1.623769048828e+03 -1.217149299293e+04 4.719940086607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1556221 IEndB= 1556221 NGot= 13421772800 MDV= 13420727036 LenX= 13420727036 LenY= 13420220804 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 6.0483 alpha 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O V V V V V -0.294093 -0.288983 -0.287607 -0.277557 -0.274492 -0.262953 -0.254428 -0.245547 -0.238187 -0.116111 -0.096802 -0.088981 -0.073272 -0.067442 2.333081 1.698293 2.099767 3.415736 1.258661 1.274784 1.244810 4.148092 1.223505 5.329569 1.685197 1.667899 1.548178 1.474270 beta 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O V V V V V V V V V -0.283957 -0.275006 -0.262896 -0.254369 -0.238154 -0.106494 -0.101442 -0.081922 -0.070403 -0.065607 -0.061687 -0.056451 -0.047364 -0.038512 2.302445 1.225387 1.270128 1.237366 1.215913 2.700208 2.305523 2.507440 1.743455 3.396331 5.302471 3.175278 1.701877 2.035166 1.623769048828D+03 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 Mn O C O C C C C C C C C C C N N H H H H H H H O H N C C C C C C C C N H H H H H H N C C C C C C C C C H H H H H H H 55 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 0.00002 0.00404 -0.00148 0.07363 0.00133 -0.00262 0.00248 -0.00239 0.00215 -0.00146 0.00160 0.00041 0.00191 0.00052 0.08337 -0.03608 0.00008 -0.00027 -0.00007 0.00018 -0.00006 0.00028 0.00046 0.01592 0.00643 0.01060 0.00078 -0.00040 0.00067 -0.00044 0.00053 -0.00028 0.00058 -0.00030 -0.00253 0.00001 -0.00001 0.00003 -0.00006 0.00003 -0.00005 0.01200 0.00108 -0.00047 0.00079 -0.00053 0.00068 -0.00042 0.00065 0.00045 0.00367 -0.00001 0.00006 0.00004 -0.00007 0.00003 -0.00006 0.00005 0.00469 -0.61192 -0.41620 -11.15866 0.37502 -0.73739 0.69582 -0.67295 0.60492 -0.41101 0.44980 0.11662 0.53580 0.14723 6.73460 -2.91405 0.09139 -0.30410 -0.07272 0.19598 -0.06792 0.31775 0.51496 -2.41262 7.18725 0.85631 0.21973 -0.11177 0.18748 -0.12375 0.14796 -0.07735 0.16394 -0.08401 -0.20409 0.01622 -0.00569 0.03234 -0.06464 0.03284 -0.05202 0.96945 0.30454 -0.13217 0.22314 -0.14817 0.19176 -0.11850 0.18167 0.12652 1.03041 -0.01218 0.06838 0.04476 -0.08305 0.03613 -0.06674 0.06049 0.00167 -0.21835 -0.14851 -3.98169 0.13381 -0.26312 0.24828 -0.24013 0.21585 -0.14666 0.16050 0.04161 0.19119 0.05253 2.40307 -1.03981 0.03261 -0.10851 -0.02595 0.06993 -0.02424 0.11338 0.18375 -0.86088 2.56459 0.30555 0.07841 -0.03988 0.06690 -0.04416 0.05279 -0.02760 0.05850 -0.02998 -0.07282 0.00579 -0.00203 0.01154 -0.02306 0.01172 -0.01856 0.34592 0.10867 -0.04716 0.07962 -0.05287 0.06843 -0.04229 0.06482 0.04515 0.36767 -0.00435 0.02440 0.01597 -0.02964 0.01289 -0.02382 0.02158 0.00156 -0.20412 -0.13883 -3.72213 0.12509 -0.24597 0.23210 -0.22447 0.20178 -0.13710 0.15004 0.03890 0.17872 0.04911 2.24642 -0.97202 0.03049 -0.10144 -0.02426 0.06537 -0.02266 0.10599 0.17177 -0.80476 2.39741 0.28563 0.07329 -0.03728 0.06254 -0.04128 0.04935 -0.02580 0.05469 -0.02802 -0.06808 0.00541 -0.00190 0.01079 -0.02156 0.01095 -0.01735 0.32337 0.10158 -0.04409 0.07443 -0.04943 0.06397 -0.03953 0.06060 0.04220 0.34371 -0.00406 0.02281 0.01493 -0.02770 0.01205 -0.02226 0.02018 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 0.388519 0.005382 -0.023985 -0.114324 -0.008238 -0.011400 0.009399 -0.011377 -0.007428 -0.021479 -0.006210 -0.001820 -0.006318 -0.015204 -0.087094 -0.042646 -0.004034 -0.002689 -0.004229 -0.004282 -0.002518 -0.003516 -0.014826 0.006942 -0.002153 0.095948 0.021399 0.011361 0.007286 0.005160 0.001410 0.003812 0.004037 0.012172 0.022712 0.007793 0.005298 0.003115 0.002233 0.001922 0.003350 0.104162 0.024139 0.012396 0.007342 0.005666 0.000868 0.004226 0.002955 0.014039 0.028631 0.010397 0.005868 0.003310 0.002353 0.001943 0.002982 0.013623 -0.151354 -0.022862 -0.019220 0.000609 -0.016472 0.001393 -0.005158 0.010816 0.021882 0.039947 0.013453 0.005165 0.005167 -0.002622 0.129877 0.023892 -0.002263 0.001396 0.006377 0.008326 0.003792 0.000433 -0.010916 0.087113 0.008841 -0.048529 -0.013352 -0.006633 -0.003743 -0.002636 -0.000492 -0.001624 -0.001188 -0.005297 -0.007235 -0.008167 -0.003382 -0.001652 -0.001022 -0.000706 -0.000847 -0.049653 -0.010854 -0.003956 -0.006532 -0.001314 -0.003362 -0.000328 -0.002549 -0.005003 -0.016005 0.003115 -0.002449 -0.001660 -0.001260 -0.000534 0.000679 0.008577 -0.237164 0.017481 0.043205 0.113716 0.024709 0.010007 -0.004242 0.000561 -0.014454 -0.018468 -0.007243 -0.003345 0.001151 0.017826 -0.042782 0.018754 0.006297 0.001293 -0.002148 -0.004044 -0.001274 0.003083 0.025742 -0.094055 -0.006687 -0.047419 -0.008046 -0.004729 -0.003543 -0.002525 -0.000918 -0.002188 -0.002849 -0.006875 -0.015477 0.000374 -0.001916 -0.001463 -0.001211 -0.001216 -0.002503 -0.054509 -0.013285 -0.008441 -0.000809 -0.004351 0.002494 -0.003898 -0.000406 -0.009037 -0.012627 -0.013512 -0.003420 -0.001650 -0.001093 -0.001409 -0.003660 -0.022200 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 -0.287530 0.003312 0.001289 -0.045616 0.003458 0.001153 0.002092 0.000676 0.000985 -0.004332 -0.001908 -0.001805 -0.003725 -0.006853 -0.037853 0.005973 0.000967 0.001072 0.000654 -0.000851 -0.001207 -0.001598 -0.003869 -0.111315 0.048018 0.014870 -0.009610 -0.001044 0.000661 0.001144 0.000426 0.002254 0.003802 0.005577 0.017638 -0.014805 -0.001906 0.000191 0.000777 0.001525 0.004732 -0.003328 0.018504 0.004237 -0.000154 -0.000406 -0.000777 -0.002086 -0.004368 -0.006053 -0.022979 0.024370 0.003826 0.000324 -0.000642 -0.001597 -0.005236 -0.033606 -0.132880 0.004221 0.015173 0.042724 0.004543 0.004889 -0.004103 0.002577 -0.002695 0.000484 -0.000094 0.000008 0.002885 0.010242 0.017255 0.014658 0.002349 0.000803 0.000349 0.000059 0.000564 0.002064 0.011088 -0.006286 0.043904 -0.020348 -0.017019 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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) GINC-N133 CRAIGMI 2019-09-20T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_3a1_20_OH/Mn_3a1_20_OH.com auto generated 1 5 Version=ES64L-G09RevE.01 State=5-A HF=-1683.0500915 S2=6.048304 S2-1=0. 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