Orca 6.1.0 RELEASE 1 2 3 18s5p2d 18s5p2d 5s2p 4s3p2d 4s3p2d 3s2p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 1 2 2 2 1 1 1 1 1 1 1 1 2 3 174.10309999999998 AuxInfo=1/0/N:13,2,4,3,10,5,7,12,11,6,8,9,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2/rA:14nNC3C3C3N2N2N2N2N2N2N2N2C3H/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s3s8;s4s9;s2s10;s13;/rC:0,-.0225,.0042;0,-1.3597,.314;0,.9045,1.0195;0,.4055,-1.311;0,-1.7969,1.5453;0,2.1836,.8001;0,-.3977,-2.3325;0,-.8404,2.5576;0,2.5996,-.5409;0,-1.761,-2.0787;0,.4159,2.3341;0,1.7926,-1.5235;0,-2.2093,-.8558;0,-3.2812,-.7096; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.843400 ScalDFX 0.156600 ScalDFC 0.400000 ScalLDAC 0.400000 Perturbative correction 0.600000 NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 1906 RIJ-COSX (HFX calculated with COS-X)) on IntName SOS1-PBE-DH-INVEST HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 308 ENuc 752.8010421254 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 100 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 0 1 RKS RIJCOSX aug-cc-pVDZ AutoAux TightSCF DEFGRID3 scf MaxIter=100 pal nproc 4 method Functional PBE ScalHFX = 0.8434 ScalDFX = 0.1566 ScalGGAC = 0.4000 ScalLDAC = 0.4000 ScalMP2C = 0.6000 mp2 density relaxed DoSCS true pS 0.8000 pT 0.0000 tddft nroots 10 maxdim 16 TDA true triplets true cis dcorr 1 DoSCS true scspar 0.0000,0.8000,0.0000,0.8000 0.000000000 0.000000060 0.000000060 -3.066384907 1.913477461 -1.152907446 -0.661531524 0.682992409 0.021460885 SCF 1.153107171 2.930965502 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 0.046058 -0.171727 -0.225549 -0.214316 0.052870 0.062086 0.067136 0.039776 0.040895 0.057312 0.080423 0.077129 0.063316 0.024591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 0.044620 -0.172717 -0.225653 -0.214248 0.054219 0.063559 0.068981 0.037788 0.039163 0.057276 0.081478 0.078217 0.062301 0.025017 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 7.4647 5.2072 4.8462 4.9435 7.5542 7.3794 7.3574 7.3760 7.3952 7.5955 7.2786 7.3414 5.0458 1.2149 7.0000 6.0000 6.0000 6.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 -0.4647 0.7928 1.1538 1.0565 -0.5542 -0.3794 -0.3574 -0.3760 -0.3952 -0.5955 -0.2786 -0.3414 0.9542 -0.2149 2.7975 3.2151 2.7106 2.9718 1.9328 2.2173 2.3222 1.7938 1.9134 2.4887 1.7454 1.8803 3.2393 0.8397 2.7975 3.2151 2.7106 2.9718 1.9328 2.2173 2.3222 1.7938 1.9134 2.4887 1.7454 1.8803 3.2393 0.8397 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8770 1.0639 0.9542 -0.1854 1.1928 -0.1341 1.1653 0.3152 -0.1081 -0.1303 1.4272 -0.1094 0.8001 1.5424 0.7663 -0.1039 0.8803 0.8199 0.8644 -0.1084 0.9598 1.0534 1.5940 0.6491 0 1 0 2 0 3 1 2 1 4 1 7 1 12 1 13 2 3 2 4 2 5 2 8 2 10 3 6 3 11 3 12 4 7 5 8 6 9 6 12 7 10 8 11 9 12 12 13 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 7.4585 5.2141 4.8554 4.9521 7.5487 7.3730 7.3521 7.3807 7.3998 7.5936 7.2722 7.3355 5.0539 1.2104 7.0000 6.0000 6.0000 6.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 -0.4585 0.7859 1.1446 1.0479 -0.5487 -0.3730 -0.3521 -0.3807 -0.3998 -0.5936 -0.2722 -0.3355 0.9461 -0.2104 2.8784 3.2312 2.7285 2.9883 2.0334 2.3102 2.4127 1.8792 1.9991 2.5743 1.8328 1.9670 3.2684 0.8460 2.7063 3.1088 2.6114 2.8664 1.8372 2.1186 2.2204 1.6838 1.8011 2.3821 1.6412 1.7749 3.1278 0.8239 0.1721 0.1224 0.1170 0.1219 0.1962 0.1916 0.1923 0.1954 0.1980 0.1922 0.1916 0.1921 0.1406 0.0220 0.8541 1.0390 0.9299 -0.1840 1.1497 -0.1331 1.1379 0.3104 -0.1079 -0.1308 1.3802 -0.1089 0.7763 1.4900 0.7431 -0.1079 0.8437 0.7852 0.8310 -0.1078 0.8942 0.9855 1.5307 0.6376 0 1 0 2 0 3 1 2 1 4 1 7 1 12 1 13 2 3 2 4 2 5 2 8 2 10 3 6 3 11 3 12 4 7 5 8 6 9 6 12 7 10 8 11 9 12 12 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H -0.464657 0.792789 1.153768 1.056516 -0.554178 -0.379441 -0.357354 -0.375999 -0.395223 -0.595475 -0.278642 -0.341370 0.954178 -0.214910 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H -0.458454 0.785878 1.144597 1.047945 -0.548701 -0.373044 -0.352069 -0.380670 -0.399828 -0.593633 -0.272200 -0.335456 0.946084 -0.210446 174.10309999999998 AuxInfo=1/0/N:13,2,4,3,10,5,7,12,11,6,8,9,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.2,9.2,10.2,11.2,12.2/rA:14nNC3C3C3N2N2N2N2N2N2N2N2C3H/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s3s8;s4s9;s2s10;s13;/rC:0,-.0225,.0042;0,-1.3597,.314;0,.9045,1.0195;0,.4055,-1.311;0,-1.7969,1.5453;0,2.1836,.8001;0,-.3977,-2.3325;0,-.8404,2.5576;0,2.5996,-.5409;0,-1.761,-2.0787;0,.4159,2.3341;0,1.7926,-1.5235;0,-2.2093,-.8558;0,-3.2812,-.7096; -643.13387632987326 752.80104212541960 -1395.93492439996908 -2364.01955123746029 968.08462683749133 -1283.86110534753107 640.72722901765792 2.00375611836554 43.999997278934 43.999997278934 87.999994557869 -12.565971635851 -1.212747025970 -13.778718661821 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -422.3599 -421.9683 -421.7615 -420.5379 -420.4308 -420.3640 -419.7359 -419.6654 -419.5240 -305.9693 -305.7170 -305.5601 -303.4153 -39.8773 -38.3205 -37.2688 -35.7441 -34.2723 -33.2750 -31.0938 -28.1457 -27.6361 -27.2187 -23.3540 -23.1185 -22.6517 -22.2673 -20.2246 -20.0092 -18.6151 -17.2259 -16.9856 -16.6455 -16.4951 -14.9057 -14.4653 -13.7749 -13.6094 -13.2708 -13.1785 -13.0649 -12.1785 -11.8309 -9.9142 -1.6802 -0.6706 -0.4237 0.4955 1.1878 1.4365 1.6775 2.0103 2.3064 2.4363 2.5497 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H -0.325351 0.651663 0.976327 0.897498 -0.463938 -0.305829 -0.290451 -0.379877 -0.397472 -0.547739 -0.219521 -0.276018 0.916103 -0.235393 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 0.051161 -0.185738 -0.240962 -0.227809 0.065675 0.074616 0.079584 0.028882 0.031916 0.057295 0.091665 0.088375 0.059490 0.025849 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C N N N N N N N N C H 7.3254 5.3483 5.0237 5.1025 7.4639 7.3058 7.2905 7.3799 7.3975 7.5477 7.2195 7.2760 5.0839 1.2354 7.0000 6.0000 6.0000 6.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 -0.3254 0.6517 0.9763 0.8975 -0.4639 -0.3058 -0.2905 -0.3799 -0.3975 -0.5477 -0.2195 -0.2760 0.9161 -0.2354 2.9752 3.3359 2.8469 3.0841 2.0577 2.3366 2.4264 1.8337 1.9389 2.5816 1.8801 1.9939 3.2790 0.8450 2.8063 3.2152 2.7309 2.9629 1.8652 2.1486 2.2369 1.6440 1.7461 2.3934 1.6917 1.8048 3.1394 0.8228 0.1688 0.1207 0.1160 0.1213 0.1925 0.1880 0.1895 0.1897 0.1929 0.1883 0.1884 0.1890 0.1396 0.0223 0.8845 1.0441 0.9437 -0.1874 1.2030 1.1076 0.3323 -0.1132 -0.1232 1.4257 0.8001 1.5179 0.7799 -0.1068 0.7774 0.7261 0.7764 0.8790 0.9525 1.5748 0.6126 0 1 0 2 0 3 1 2 1 4 1 12 1 13 2 3 2 4 2 5 2 10 3 6 3 11 3 12 4 7 5 8 6 9 7 10 8 11 9 12 12 13 SINGLET 1 0.107831 39 43 a a 45 44 a a 0.010381 0.944058 0.10188561 -0.97162639 2 0.125334 37 37 38 38 40 40 40 41 41 41 42 42 a a a a a a a a a a a a 45 46 44 46 44 46 57 45 46 57 44 46 a a a a a a a a a a a a 0.010683 0.011656 0.026472 0.013675 0.058646 0.051509 0.013958 0.087131 0.018902 0.010288 0.554866 0.043760 0.10335896 0.10796120 0.16270145 0.11694216 0.24216911 0.22695693 -0.11814425 -0.29518045 -0.13748473 0.10142769 -0.74489341 -0.20918949 3 0.134251 37 37 38 40 40 41 41 41 41 42 42 42 a a a a a a a a a a a a 44 45 44 44 46 44 45 46 61 45 46 57 a a a a a a a a a a a a 0.030505 0.024056 0.014129 0.035188 0.018290 0.376857 0.140471 0.010247 0.013124 0.139030 0.062685 0.020747 0.17465748 -0.15510088 0.11886372 0.18758346 0.13523922 -0.61388673 0.37479450 0.10122711 -0.11455951 -0.37286769 -0.25036993 0.14403890 4 0.154328 35 35 35 38 40 40 40 40 41 41 41 42 42 42 a a a a a a a a a a a a a a 44 45 46 44 44 45 46 61 44 45 46 44 45 46 a a a a a a a a a a a a a a 0.028675 0.018543 0.011881 0.027967 0.236696 0.036751 0.031346 0.015312 0.086513 0.065528 0.054100 0.068627 0.032635 0.168140 0.16933782 0.13617228 -0.10899913 0.16723466 0.48651442 0.19170634 -0.17704690 -0.12373986 0.29413017 0.25598507 -0.23259421 0.26196837 0.18065211 -0.41004828 5 0.164114 34 43 a a 46 45 a a 0.013549 0.918159 0.11640098 -0.95820602 6 0.161442 30 37 37 37 37 40 41 41 41 42 a a a a a a a a a a 44 44 45 46 57 44 44 45 46 45 a a a a a a a a a a 0.015274 0.460529 0.025827 0.074595 0.014489 0.030447 0.124966 0.032149 0.086616 0.013279 0.12358750 0.67862274 0.16070641 0.27312089 -0.12037170 -0.17449039 0.35350553 0.17930052 0.29430674 -0.11523450 7 0.164003 32 32 35 38 38 38 40 40 41 42 42 a a a a a a a a a a a 44 45 44 44 45 57 44 45 45 44 45 a a a a a a a a a a a 0.011069 0.015807 0.013041 0.356375 0.268627 0.014935 0.028718 0.020087 0.036506 0.020916 0.106046 -0.10520824 0.12572578 0.11419594 -0.59697166 0.51829207 -0.12221026 0.16946397 -0.14172862 0.19106501 -0.14462490 0.32564772 8 0.174081 34 43 a a 45 46 a a 0.011068 0.913420 -0.10520336 -0.95573010 9 0.182111 35 35 38 38 40 40 40 41 42 42 42 42 a a a a a a a a a a a a 44 46 44 45 45 46 57 45 44 45 46 57 a a a a a a a a a a a a 0.036680 0.060638 0.044598 0.018593 0.073320 0.152537 0.018598 0.136411 0.011158 0.146849 0.170755 0.031804 0.19151987 -0.24624698 0.21118292 -0.13635467 0.27077575 0.39055981 0.13637389 0.36933910 -0.10562981 0.38320828 0.41322533 0.17833729 10 0.186679 32 35 35 37 37 38 40 41 41 41 42 42 42 a a a a a a a a a a a a a 44 44 45 45 57 45 46 44 45 46 44 45 46 a a a a a a a a a a a a a 0.010513 0.061672 0.015000 0.050755 0.020018 0.026283 0.012278 0.034989 0.038681 0.170674 0.039308 0.298219 0.127362 -0.10253432 0.24833879 0.12247612 0.22528765 0.14148604 0.16212149 -0.11080707 0.18705351 0.19667593 -0.41312741 -0.19826225 -0.54609409 0.35687786 TRIPLET 11 0.102002 34 36 39 39 43 43 a a a a a a 44 45 45 46 44 46 a a a a a a 0.015244 0.048426 0.013359 0.052781 0.773796 0.014884 -0.12346681 -0.22005873 -0.11558324 0.22974217 0.87965679 -0.12200063 12 0.096420 37 37 37 38 38 40 40 40 41 41 41 41 42 42 42 42 a a a a a a a a a a a a a a a a 45 46 57 44 46 44 46 57 44 45 46 57 44 45 46 57 a a a a a a a a a a a a a a a a 0.011393 0.027717 0.014085 0.041835 0.010922 0.061013 0.051888 0.020990 0.012830 0.094473 0.020561 0.015370 0.400733 0.010572 0.052307 0.012259 -0.10673636 -0.16648447 0.11868062 -0.20453699 -0.10451057 -0.24700801 -0.22778945 0.14487814 -0.11326959 0.30736453 0.14339267 -0.12397509 0.63303463 -0.10281804 0.22870654 -0.11072183 13 0.102711 37 37 38 40 40 41 41 41 41 41 42 42 42 a a a a a a a a a a a a a 44 45 46 44 46 44 45 46 57 61 45 46 57 a a a a a a a a a a a a a 0.062385 0.028517 0.017604 0.050745 0.014760 0.251713 0.147982 0.011797 0.010227 0.023155 0.101745 0.070937 0.034246 0.24976891 -0.16887115 0.13267856 0.22526587 0.12149127 -0.50171050 0.38468365 0.10861400 -0.10112800 -0.15216630 -0.31897496 -0.26633951 0.18505779 14 0.124124 31 33 36 39 43 a a a a a 45 46 44 44 45 a a a a a 0.013078 0.013387 0.080065 0.028171 0.740832 -0.11436034 -0.11570328 0.28295830 0.16784248 -0.86071624 15 0.128615 31 33 36 36 39 39 43 43 a a a a a a a a 46 45 44 57 44 61 44 46 a a a a a a a a 0.011777 0.014438 0.024565 0.012745 0.125039 0.013119 0.015244 0.684034 -0.10852119 0.12015637 -0.15673276 0.11289168 0.35360884 -0.11453792 0.12346624 0.82706326 16 0.130151 35 35 35 38 40 40 40 40 41 41 41 41 42 42 42 a a a a a a a a a a a a a a a 44 45 46 44 44 45 46 61 44 45 46 61 44 45 46 a a a a a a a a a a a a a a a 0.053433 0.029039 0.027009 0.013561 0.171264 0.058880 0.033974 0.020736 0.096702 0.067884 0.039465 0.012399 0.080066 0.049953 0.078458 -0.23115483 -0.17040950 0.16434458 -0.11645126 -0.41384024 -0.24265275 0.18432106 0.14399852 -0.31096963 -0.26054561 0.19865708 0.11134957 -0.28295912 -0.22350161 0.28010393 17 0.156321 30 32 32 32 37 37 37 37 38 38 40 40 41 41 41 42 a a a a a a a a a a a a a a a a 44 45 46 57 44 45 46 57 44 45 44 45 44 45 46 45 a a a a a a a a a a a a a a a a 0.048952 0.017535 0.019903 0.018404 0.244826 0.011532 0.056373 0.022664 0.131239 0.026541 0.014682 0.024088 0.094184 0.020436 0.081184 0.030882 -0.22125112 -0.13242149 -0.14107863 0.13566128 -0.49479931 -0.10738934 -0.23743033 0.15054545 0.36226899 -0.16291408 0.12116761 0.15520285 -0.30689413 -0.14295427 -0.28492884 -0.17573172 18 0.188250 31 31 33 34 34 34 36 36 39 39 43 43 43 43 a a a a a a a a a a a a a a 44 57 44 44 45 46 44 46 44 45 46 57 61 63 a a a a a a a a a a a a a a 0.055306 0.014664 0.042897 0.010335 0.010963 0.063712 0.084658 0.078456 0.119635 0.127342 0.077585 0.119851 0.018232 0.054137 0.23517297 -0.12109409 -0.20711475 0.10166281 0.10470411 0.25241218 0.29096076 0.28010074 -0.34588332 -0.35685044 0.27854098 0.34619559 -0.13502538 -0.23267453 19 0.159269 30 30 30 32 32 32 35 37 37 38 38 38 40 41 42 42 a a a a a a a a a a a a a a a a 45 46 57 44 45 61 44 44 46 44 45 57 44 44 44 45 a a a a a a a a a a a a a a a a 0.017681 0.013754 0.012793 0.051277 0.025694 0.010240 0.015992 0.106189 0.030498 0.166043 0.240149 0.022494 0.046294 0.028412 0.036114 0.064626 -0.13297081 -0.11727645 0.11310545 -0.22644469 0.16029407 -0.10119527 0.12645809 -0.32586653 -0.17463757 -0.40748329 0.49004983 -0.14997947 0.21516019 -0.16855975 -0.19003594 0.25421732 20 0.192011 31 31 33 33 34 36 36 39 39 39 43 43 43 43 43 a a a a a a a a a a a a a a a 44 45 44 57 45 44 45 44 45 46 45 53 57 61 68 a a a a a a a a a a a a a a a 0.038195 0.010222 0.039916 0.011084 0.087003 0.051382 0.102408 0.050259 0.013951 0.181025 0.069658 0.031427 0.059283 0.111793 0.015449 0.19543546 -0.10110277 0.19978938 0.10527903 0.29496197 0.22667529 -0.32001287 0.22418491 0.11811416 -0.42546976 0.26392879 -0.17727766 0.24348064 0.33435398 0.12429592 0-1A -> 2-3A|0-1A -> 1-3A|0-1A -> 3-3A|0-1A -> 1-1A|0-1A -> 4-3A|0-1A -> 2-1A|0-1A -> 5-3A|0-1A -> 6-3A|0-1A -> 3-1A|0-1A -> 4-1A|0-1A -> 7-3A|0-1A -> 9-3A|0-1A -> 6-1A|0-1A -> 7-1A|0-1A -> 5-1A|0-1A -> 8-1A|0-1A -> 9-1A|0-1A -> 10-1A|0-1A -> 8-3A|0-1A -> 10-3A 2.623731 2.775607 2.794920 2.934233 3.377583 3.410523 3.499782 3.541579 3.653151 4.199482 4.253714 4.333917 4.393067 4.462739 4.465776 4.736986 4.955502 5.079784 5.122530 5.224898 21161.8 22386.8 22542.5 23666.2 27242.0 27507.7 28227.6 28564.8 29464.7 33871.1 34308.5 34955.4 35432.5 35994.4 36018.9 38206.4 39968.8 40971.2 41316.0 42141.6 472.5 446.7 443.6 422.5 367.1 363.5 354.3 350.1 339.4 295.2 291.5 286.1 282.2 277.8 277.6 261.7 250.2 244.1 242.0 237.3 0.000000000 0.000000000 0.000000000 0.003081638 0.000000000 0.000206288 0.000000000 0.000000000 0.008093547 0.005152359 0.000000000 0.000000000 0.000000770 0.000028948 0.298887386 0.332720265 0.005334836 0.000000728 0.000000000 0.000000000 0.00000 0.00000 0.00000 0.04287 0.00000 0.00247 0.00000 0.00000 0.09043 0.05008 0.00000 0.00000 0.00001 0.00026 2.73182 2.86694 0.04394 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.04969 0.00000 0.00000 -0.30072 -0.22378 0.00000 0.00000 -0.00267 0.01627 0.00000 -0.00000 -0.20962 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04320 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.34221 -1.63401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.20249 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -1.61701 -0.44380 0.00000 -0.00000 0.00000 0.00000 -643.026045256670 0.000000000 0.000000058 0.000000058 -3.066384907 1.921793735 -1.144591172 -0.661531524 0.672399946 0.010868421 MP2 1.144642771 2.909450706