Orca 5.0.4 RELEASE 1 2 3 8s4p1d 14s10p6d 4s 4s2p1d 5s4p3d 2s 0 1 2 3 4 5 6 N Se N H H H H 1 2 1 3 3 3 3 106.97339999999998 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSeNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.3164,.1237,.4851;.1866,-.951,-.1694;-1.3066,-.1695,-.0368;1.1341,1.0559,.8861;2.3086,-.1641,.5066;-1.4918,.7643,.3594;-2.1474,-.6593,-.3848; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 200 RIJ-ON(X) (HFX calculated with O(N)) on functions 200 RIJ-COSX (HFX calculated with COS-X)) on IntName H4N2Se_hess_orca HFTyp RHF Charge 2 Mult 1 NEL 50 Dim 70 ENuc 208.6294301843 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.659e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 7 34 7 1 1 1 1 106.97339999999998 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSeNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.3164,.1237,.4851;.1866,-.951,-.1694;-1.3066,-.1695,-.0368;1.1341,1.0559,.8861;2.3086,-.1641,.5066;-1.4918,.7643,.3594;-2.1474,-.6593,-.3848; 2 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 338.34 423.51 558.35 715.27 780.22 894.78 939.25 949.84 1076.76 1620.80 1649.04 3367.71 3399.98 3487.76 3497.56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.198425 0.130772 0.029751 0.013188 -0.067229 -0.028486 0.139716 0.168762 0.096944 -0.478211 0.096807 -0.023077 -0.128714 0.399619 0.159088 0.419058 0.198946 0.151611 -0.029373 0.408615 0.183223 -0.004700 -0.014062 0.030779 -0.000005 0.000105 0.000089 0.004497 0.013825 -0.031125 -0.058327 -0.185866 0.405819 0.074835 0.221512 -0.493422 0.059468 0.183338 -0.404853 -0.072794 -0.223935 0.490287 0.009306 0.028506 -0.061544 -0.002618 -0.007871 0.017335 0.009020 0.027689 -0.061546 -0.076175 -0.241725 0.528058 0.052827 0.157127 -0.350959 -0.078676 -0.240155 0.528629 0.052421 0.160447 -0.353231 -0.012840 -0.037779 0.081386 0.000083 0.000061 0.000066 0.012143 0.036887 -0.081009 0.077984 0.239226 -0.521614 0.055551 0.165523 -0.362797 -0.077814 -0.236129 0.520049 -0.052548 -0.161024 0.353926 -0.010457 -0.029325 0.062758 0.000264 0.000550 -0.000920 -0.009445 -0.029215 0.064363 0.041645 0.124803 -0.272018 0.086329 0.257937 -0.568971 0.041889 0.126693 -0.279113 0.085982 0.260962 -0.574270 0.280232 0.202662 0.134615 0.012964 -0.071919 -0.030728 -0.340039 0.129547 0.008402 0.089882 0.191236 0.095566 0.346550 0.381444 0.217443 -0.149845 0.159251 0.048014 -0.470999 0.285389 0.058692 -0.121052 -0.191632 -0.105606 0.071032 0.007420 0.013961 -0.194754 0.158891 0.043061 -0.552258 -0.255119 -0.192847 -0.023062 0.145751 0.064779 -0.627098 0.123579 -0.036153 0.026617 -0.140497 -0.060247 -0.107734 -0.005543 -0.018657 0.035451 0.003792 0.006986 -0.106744 -0.017593 -0.023946 0.414624 0.060824 0.088721 -0.235210 -0.439738 -0.231639 0.419482 0.033360 0.077437 -0.395544 0.370008 0.110216 0.051193 -0.079819 -0.028629 -0.004684 0.023688 0.010059 -0.018137 -0.087726 -0.042569 -0.491135 -0.155416 -0.141853 0.189100 0.363178 0.191330 0.529434 -0.041091 0.060418 -0.319845 0.305934 0.091528 -0.041847 -0.037559 -0.023440 0.000316 0.000045 0.000050 -0.054236 0.026689 0.004035 0.471852 0.028315 0.084720 0.104736 0.455613 0.224278 0.460107 0.074875 0.102552 0.273684 -0.411288 -0.145802 -0.039684 -0.038201 -0.023380 -0.000296 0.001456 0.000601 0.053098 -0.028131 -0.004878 0.474796 0.027919 0.084985 0.104088 0.447749 0.220386 -0.468548 -0.076775 -0.104911 -0.273554 0.408808 0.145159 -0.031762 -0.017453 -0.012952 0.000172 0.000018 0.000033 -0.037781 0.010024 -0.001098 -0.087602 0.394252 0.167978 0.523836 -0.159107 0.007958 0.069094 -0.403003 -0.172640 0.447532 0.269717 0.189365 0.035709 0.015706 0.012734 0.000024 -0.000125 -0.000054 -0.039736 0.007219 -0.002651 0.083153 -0.378720 -0.161416 -0.548415 0.168987 -0.007134 0.065335 -0.375435 -0.160697 0.453971 0.276408 0.193335 0.035303 -0.042688 -0.014178 0.000076 -0.000026 -0.000002 0.019705 0.055526 0.028165 -0.100345 0.464002 0.198186 -0.391418 0.117526 -0.006608 0.094523 -0.534611 -0.228607 -0.373090 -0.223293 -0.157152 0.039933 -0.050169 -0.016905 -0.000100 0.000539 0.000229 -0.016522 -0.049913 -0.025130 -0.122167 0.548000 0.233459 -0.417789 0.128430 -0.005715 -0.082797 0.486290 0.208436 0.305286 0.185787 0.130018 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 338.34 423.51 558.35 715.27 780.22 894.78 939.25 949.84 1076.76 1620.80 1649.04 3367.71 3399.98 3487.76 3497.56 0.000523 0.000001 0.007576 0.000003 0.044148 0.000091 0.000532 0.001217 0.001865 0.006228 0.002408 0.020302 0.001602 0.002081 0.010725 -0.003997 0.020669 0.008932 0.000334 -0.000609 -0.000178 -0.011487 -0.036107 0.078361 0.000947 0.001000 -0.001058 0.029370 0.086287 -0.189313 -0.001927 0.008847 0.002918 0.022406 0.002328 0.004983 0.033951 0.003789 0.007078 -0.007640 0.039056 0.016763 0.076870 0.008619 0.015639 -0.009029 0.044288 0.019097 0.138928 0.015036 0.027835 0.006145 -0.036249 -0.015816 -0.042776 -0.011037 -0.011355 -0.021314 0.093416 0.039297 106.97339999999998 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSeNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.3164,.1237,.4851;.1866,-.951,-.1694;-1.3066,-.1695,-.0368;1.1341,1.0559,.8861;2.3086,-.1641,.5066;-1.4918,.7643,.3594;-2.1474,-.6593,-.3848; -2511.27216171 208.62943018 -2719.90159190 -3880.44822231 1160.54663041 -5020.07799869 2508.80583698 2.00098307 25.000027412105 25.000027412105 50.000054824211 -56.212696646585 -2.844105057358 -59.056801703944 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12412.3988 -1615.5413 -1450.7039 -1450.6958 -1450.6599 -413.2988 -413.2979 -238.2950 -180.7995 -180.7600 -180.6478 -78.9011 -78.8735 -78.8387 -78.7270 -78.7068 -42.5554 -40.0964 -34.1924 -29.8329 -29.7406 -28.0286 -25.5663 -25.5180 -22.5431 -15.9752 -12.1929 -11.1252 -7.9042 -7.0571 -6.3990 -5.4045 -4.9499 -0.4478 -0.1687 0.7367 1.8376 1.9361 2.6342 6.7620 7.3157 9.1852 9.2266 9.9044 13.6867 13.8211 14.2038 14.4837 16.3435 18.1426 19.6591 24.2666 27.3471 32.3839 32.4020 37.6400 38.0943 45.6242 45.6810 47.9758 49.0727 52.5285 52.5944 71.6653 72.1138 74.8950 77.2344 79.5916 501.7455 504.3865 2.0000000 0 1 2 3 4 5 6 N Se N H H H H -0.776749 1.447824 -0.776893 0.519544 0.533360 0.519575 0.533339 0 1 2 3 4 5 6 N Se N H H H H -0.325658 1.230480 -0.325725 0.348425 0.361990 0.348468 0.362020 0 1 2 3 4 5 6 N Se N H H H H 7.7767 32.5522 7.7769 0.4805 0.4666 0.4804 0.4667 7.0000 34.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -0.7767 1.4478 -0.7769 0.5195 0.5334 0.5196 0.5333 3.0571 3.0178 3.0570 0.7223 0.7059 0.7223 0.7060 3.0571 3.0178 3.0570 0.7223 0.7059 0.7223 0.7060 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.4800 0.1806 0.6970 0.6902 1.4801 0.6970 0.6902 0 1 0 2 0 3 0 4 1 2 2 5 2 6 -0.002225724 -2511.257620725955 -1.24173 0.98672 -0.25500 6.32672 -5.03654 1.29018 2.69155 -2.13761 0.55393 1.42704 3.62724 298.15 1.00 111.01 -2511.25762073 0.05399067 0.00121620 0.00141627 0.00141627 -2511.19958131 0.00404874 0.05399067 0.05803942 -2511.19958131 0.00094421 -2511.19863710 0.00000000 0.00171253 0.01119643 0.01901912 0.03192808 -2511.19863710 -0.03192808 -2511.23056518 0.02705554