Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H 1 2 1 3 4 4 4 4 4 4 118.98409999999998 AuxInfo=1/0/N:4,1,3,2/rA:10nNSeNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.3234,.1507,.1164;.8283,.588,.8019;-.3643,-.1405,-.1577;-1.8175,-.0029,.1025;2.4794,-.4292,-.7169;3.1822,.5017,.5628;-.1215,-.7142,-.9777;-2.2198,-1.0096,.2398;-2.2662,.4485,-.7859;-2.024,.6076,.9797; 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 271 RIJ-ON(X) (HFX calculated with O(N)) on functions 271 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 58 Dim 89 ENuc 292.1806692119 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 Smallest eigenvalue 1.232e-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 0.003 sec 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 271 RIJ-ON(X) (HFX calculated with O(N)) on functions 271 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 58 Dim 89 ENuc 292.1818498415 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 Smallest eigenvalue 1.233e-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 0.003 sec 7 34 7 6 1 1 1 1 1 1 118.98409999999998 AuxInfo=1/0/N:4,1,3,2/rA:10nNSeNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.3234,.1507,.1164;.8283,.588,.8019;-.3643,-.1405,-.1577;-1.8175,-.0029,.1025;2.4794,-.4292,-.7169;3.1822,.5017,.5628;-.1215,-.7142,-.9777;-2.2198,-1.0096,.2398;-2.2662,.4485,-.7859;-2.024,.6076,.9797; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 32 -2550.508627931562 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H -0.362165 1.157062 -0.200061 -0.230777 0.337759 0.352815 0.334497 0.212290 0.212195 0.186386 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H 7.8043 32.6281 7.6253 6.5307 0.4947 0.4787 0.5009 0.6306 0.6307 0.6760 7.0000 34.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8043 1.3719 -0.6253 -0.5307 0.5053 0.5213 0.4991 0.3694 0.3693 0.3240 3.0236 3.0081 3.1602 3.3887 0.7363 0.7181 0.7321 0.8368 0.8367 0.8707 3.0236 3.0081 3.1602 3.3887 0.7363 0.7181 0.7321 0.8368 0.8367 0.8707 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.3910 0.1776 0.7103 0.7018 1.4784 0.8002 0.7086 0.8240 0.8238 0.8750 0 1 0 2 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 2.0000000 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H -0.804272 1.371862 -0.625320 -0.530749 0.505295 0.521315 0.499127 0.369419 0.369292 0.324033 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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 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 0.0000 0.0000 0.0000 0.0000 -12411.3724 -1614.5181 -1449.6814 -1449.6686 -1449.6422 -413.0867 -412.2619 -295.5157 -237.2728 -179.7873 -179.7197 -179.6402 -77.8749 -77.8440 -77.8353 -77.7001 -77.6926 -41.8236 -39.5384 -34.0425 -31.5632 -29.2075 -28.2596 -25.5904 -25.3589 -24.7824 -23.4066 -22.8651 -20.7905 -15.1438 -11.4717 -10.5594 -7.5353 -6.1526 -5.3589 -4.8444 -4.6391 -3.9352 -3.7174 -3.1488 0.0683 0.6001 1.2653 2.4942 2.9370 2.9835 4.3502 5.3523 5.9755 8.0338 9.4525 10.3863 11.4233 12.0803 14.4878 14.7554 15.2821 17.2239 17.9527 17.9786 18.6273 19.2211 20.3784 22.1515 26.5331 29.3834 29.5673 33.3106 36.9525 38.5485 40.8658 43.3677 46.3011 47.9750 48.2933 49.2826 51.5037 53.0782 53.1009 55.7571 60.9365 72.6987 73.2743 76.1572 78.7536 80.5024 362.3555 503.5314 506.6448 118.98409999999998 AuxInfo=1/0/N:4,1,3,2/rA:10nNSeNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.3235,.1519,.1157;.8283,.5881,.8016;-.3642,-.1403,-.158;-1.8175,-.003,.1026;2.4796,-.4299,-.7163;3.1823,.501,.5635;-.122,-.7138,-.9784;-2.2195,-1.0097,.2402;-2.2666,.4481,-.7857;-2.024,.6076,.9797; -2550.52666308 292.18066921 -2842.70733229 -4097.84154824 1255.13421595 -5098.25419236 2547.72752928 2.00109868 28.999961216890 28.999961216890 57.999922433780 -59.492408765149 -3.181976315699 -62.674385080848 -0.003693961 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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 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 0.0000 0.0000 0.0000 0.0000 -12411.3725 -1614.5182 -1449.6815 -1449.6687 -1449.6423 -413.0863 -412.2618 -295.5157 -237.2729 -179.7875 -179.7198 -179.6403 -77.8751 -77.8441 -77.8354 -77.7002 -77.6927 -41.8234 -39.5381 -34.0422 -31.5624 -29.2080 -28.2595 -25.5896 -25.3586 -24.7822 -23.4062 -22.8651 -20.7907 -15.1435 -11.4713 -10.5594 -7.5340 -6.1529 -5.3592 -4.8447 -4.6402 -3.9354 -3.7176 -3.1486 0.0692 0.6001 1.2659 2.4946 2.9364 2.9837 4.3509 5.3525 5.9755 8.0343 9.4535 10.3862 11.4230 12.0819 14.4860 14.7549 15.2810 17.2244 17.9528 17.9782 18.6274 19.2223 20.3813 22.1500 26.5329 29.3839 29.5668 33.3101 36.9535 38.5491 40.8674 43.3620 46.3019 47.9726 48.2947 49.2834 51.5025 53.0763 53.1008 55.7557 60.9360 72.6984 73.2744 76.1561 78.7542 80.5028 362.3548 503.5311 506.6444 2.0000000 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H -0.804261 1.371911 -0.625380 -0.530837 0.505302 0.521318 0.499168 0.369419 0.369295 0.324065 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H -0.362155 1.157091 -0.200135 -0.230787 0.337767 0.352821 0.334536 0.212282 0.212185 0.186395 0 1 2 3 4 5 6 7 8 9 N Se N C H H H H H H 7.8043 32.6281 7.6254 6.5308 0.4947 0.4787 0.5008 0.6306 0.6307 0.6759 7.0000 34.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8043 1.3719 -0.6254 -0.5308 0.5053 0.5213 0.4992 0.3694 0.3693 0.3241 3.0236 3.0081 3.1602 3.3886 0.7363 0.7181 0.7320 0.8368 0.8367 0.8707 3.0236 3.0081 3.1602 3.3886 0.7363 0.7181 0.7320 0.8368 0.8367 0.8707 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.3911 0.1776 0.7103 0.7018 1.4784 0.8002 0.7085 0.8240 0.8238 0.8750 0 1 0 2 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 -0.003693881 -2550.508629172962 -6.81712 7.00782 0.19071 -4.90112 4.14311 -0.75801 -6.55045 5.46699 -1.08345 1.33597 3.39576