Orca 5.0.4 RELEASE 1 2 3 8s4p1d 10s7p1d 4s 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 N S N H H H H 1 2 1 3 3 3 3 60.0784 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.2645,.0197,-.3362;-.0258,-.6379,-.884;-1.2662,-.0582,-.1609;1.3513,.7416,.3981;2.1599,-.2943,-.7526;-2.1892,-.4315,-.448;-1.2946,.6605,.581; 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 193 RIJ-ON(X) (HFX calculated with O(N)) on functions 193 RIJ-COSX (HFX calculated with COS-X)) on IntName H4N2S_hess_orca HFTyp RHF Charge 2 Mult 1 NEL 32 Dim 56 ENuc 121.9704699004 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 1.464e-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 0.001 sec 7 16 7 1 1 1 1 60.0784 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.2645,.0197,-.3362;-.0258,-.6379,-.884;-1.2662,-.0582,-.1609;1.3513,.7416,.3981;2.1599,-.2943,-.7526;-2.1892,-.4315,-.448;-1.2946,.6605,.581; 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 0.00 421.96 475.84 628.66 779.90 838.28 985.59 1025.85 1187.93 1207.08 1620.07 1651.57 3332.39 3371.24 3449.50 3460.60 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 0.162333 -0.072180 -0.091160 0.003728 0.092065 0.094516 -0.168614 -0.082736 -0.067856 0.495557 -0.069092 -0.129046 -0.009792 -0.303381 -0.303770 -0.014362 -0.296128 -0.310786 -0.502696 -0.106881 -0.052868 -0.002854 0.020992 -0.019594 -0.000013 -0.000363 -0.000377 0.002879 -0.020299 0.020335 -0.035061 0.340609 -0.330000 0.036866 -0.373457 0.363501 -0.037438 0.374360 -0.362735 0.035719 -0.339587 0.330921 -0.004747 0.048656 -0.047501 0.003897 -0.039261 0.038210 -0.004847 0.048772 -0.047334 0.037036 -0.381056 0.369933 -0.032393 0.328813 -0.318263 -0.032955 0.327675 -0.319416 0.037667 -0.380552 0.370254 0.006901 -0.067655 0.065817 -0.000033 -0.000055 -0.000023 -0.006933 0.067937 -0.066090 -0.038968 0.395032 -0.383555 -0.030649 0.307270 -0.297772 0.031099 -0.308457 0.300668 0.040008 -0.396008 0.385189 -0.005588 0.054988 -0.053415 0.000515 -0.004373 0.004276 -0.005595 0.054626 -0.053133 0.026416 -0.265005 0.257364 0.042862 -0.429240 0.415970 0.043266 -0.426783 0.415403 0.026465 -0.263064 0.255851 0.020970 -0.052668 -0.056347 -0.003627 -0.000031 0.000373 0.025831 0.054011 0.052841 -0.535466 -0.057473 -0.006203 0.276009 0.261304 0.242098 0.256482 -0.246242 -0.278719 -0.531997 0.024721 0.079688 -0.241713 -0.049616 -0.026409 0.002363 0.059317 0.060950 0.238244 -0.034805 -0.060364 0.177858 -0.052895 -0.072713 -0.472909 -0.311920 -0.275854 0.447483 -0.284424 -0.336255 -0.179373 -0.064280 -0.047947 -0.020249 -0.093198 -0.094014 0.003728 0.074509 0.076360 0.011370 -0.091793 -0.095526 -0.586786 -0.105361 -0.050235 0.221922 0.193088 0.177306 -0.209092 0.182159 0.208416 0.578774 -0.069075 -0.130335 0.294379 0.134766 0.108840 -0.290898 -0.008350 0.020911 0.284261 -0.118339 -0.150958 0.234780 0.143217 0.125710 0.382629 0.241187 0.211294 0.359836 -0.215561 -0.258193 0.234251 -0.131536 -0.158626 0.056295 0.026848 0.021950 -0.004718 -0.000136 0.000296 0.054286 -0.023386 -0.029630 -0.469455 0.024544 0.073491 -0.235234 -0.333739 -0.319748 -0.208695 0.320014 0.350700 -0.473184 -0.054591 -0.007136 -0.052382 -0.028119 -0.023654 0.000217 0.005286 0.005423 0.050205 -0.024924 -0.030789 0.469559 -0.026425 -0.075334 0.238616 0.332812 0.318671 -0.212194 0.318897 0.349723 -0.472616 -0.056323 -0.009013 -0.037424 -0.009655 -0.006055 0.000548 0.000019 -0.000036 -0.036457 0.007167 0.011179 0.026953 0.300923 0.307055 0.483929 -0.173730 -0.229165 0.495642 0.204223 0.158116 0.002675 -0.297433 -0.306059 -0.040803 -0.007226 -0.003219 0.000007 0.000227 0.000235 0.040676 -0.004595 -0.008963 0.026328 0.276680 0.282166 0.497800 -0.181200 -0.238280 -0.518356 -0.215968 -0.167869 -0.004215 0.277547 0.285785 -0.023756 0.039719 0.043374 -0.000459 -0.000048 -0.000008 -0.025601 -0.039202 -0.037624 -0.035763 -0.403415 -0.411665 0.373439 -0.134698 -0.177500 0.365995 0.151245 0.117244 -0.003219 0.381203 0.392265 0.021472 -0.038806 -0.042189 0.000042 0.001336 0.001373 -0.026014 -0.042489 -0.040970 0.032295 0.399456 0.407957 -0.322367 0.119115 0.156171 0.352117 0.148435 0.115796 -0.000257 0.420142 0.431979 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 421.96 475.84 628.66 779.90 838.28 985.59 1025.85 1187.93 1207.08 1620.07 1651.57 3332.39 3371.24 3449.50 3460.60 0.000132 0.000000 0.003818 0.000000 0.045708 0.000231 0.000397 0.001549 0.002843 0.008562 0.002690 0.022475 0.000766 0.001632 0.013090 -0.000330 -0.007979 -0.008269 -0.000135 -0.000116 -0.000179 0.004186 -0.044176 0.042998 0.000101 -0.000283 0.000478 0.015614 -0.152939 0.148574 -0.015166 -0.000621 0.000839 -0.000523 -0.013883 -0.014286 0.001345 0.027491 0.028129 -0.053155 -0.001566 0.003917 -0.092262 -0.003052 0.006357 0.001477 0.036179 0.037128 0.149479 0.004877 -0.010336 0.000144 0.019266 0.019874 0.040071 -0.000780 -0.005060 0.004189 0.079916 0.081765 60.0784 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.2645,.0197,-.3362;-.0258,-.6379,-.884;-1.2662,-.0582,-.1609;1.3513,.7416,.3981;2.1599,-.2943,-.7526;-2.1892,-.4315,-.448;-1.2946,.6605,.581; -508.54785453 121.97046990 -630.51832443 -923.32813709 292.80981265 -1015.79854138 507.25068685 2.00255725 16.000035445107 16.000035445107 32.000070890215 -21.884862749662 -1.529215191049 -23.414077940711 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 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 -2456.6262 -414.1500 -414.1486 -242.3438 -184.9212 -184.8695 -184.7500 -44.6935 -41.5612 -34.9988 -31.3301 -31.0046 -29.0018 -27.2591 -26.2063 -23.5729 -16.1636 -11.8364 -10.9836 -8.4619 -7.4385 -6.9646 -5.6272 -3.5555 0.7528 2.7792 3.4977 4.5908 4.9547 5.8149 7.2942 8.1936 8.5678 9.9732 12.0648 13.1630 13.2818 14.2812 14.4305 18.8172 19.4781 19.9982 23.4865 26.6639 31.5346 31.5405 38.4813 38.6524 45.3767 45.8539 50.4425 50.8758 53.8917 55.4176 501.3046 502.6852 2.0000000 0 1 2 3 4 5 6 N S N H H H H -0.730043 1.281947 -0.729894 0.536338 0.552677 0.552674 0.536302 0 1 2 3 4 5 6 N S N H H H H -0.326532 1.195171 -0.326415 0.356258 0.372650 0.372648 0.356218 0 1 2 3 4 5 6 N S N H H H H 7.7300 14.7181 7.7299 0.4637 0.4473 0.4473 0.4637 7.0000 16.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -0.7300 1.2819 -0.7299 0.5363 0.5527 0.5527 0.5363 3.0746 3.0906 3.0748 0.7047 0.6849 0.6849 0.7047 3.0746 3.0906 3.0748 0.7047 0.6849 0.6849 0.7047 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.5184 0.1975 0.6788 0.6697 1.5185 0.6697 0.6788 0 1 0 2 0 3 0 4 1 2 2 5 2 6 -0.002207388 -508.540055120103 0.07439 -0.04867 0.02572 1.83601 -1.19851 0.63750 1.88481 -1.23109 0.65372 0.91346 2.32184 298.15 1.00 64.11 -508.54005512 0.05567038 0.00094031 0.00141627 0.00141627 -508.48061188 0.00377286 0.05567038 0.05944324 -508.48061188 0.00094421 -508.47966767 0.00000000 0.00128107 0.01077846 0.01824152 0.03030105 -508.47966767 -0.03030105 -508.50996872 0.03008640