Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H 1 2 1 3 4 4 4 4 4 4 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8611,-.0909,-.1966;.8741,-1.2792,-.0032;-.5943,-.7766,-.0371;-1.2156,.553,-.1893;1.6391,.896,-.3727;2.8663,-.3187,-.1527;-1.2579,-1.5645,.0547;-2.0171,.6153,.5501;-.5059,1.3591,-.0309;-1.6497,.6066,-1.1935; 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 264 RIJ-ON(X) (HFX calculated with O(N)) on functions 264 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 40 Dim 75 ENuc 183.7366345507 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 1.219e-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 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 264 RIJ-ON(X) (HFX calculated with O(N)) on functions 264 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 40 Dim 75 ENuc 184.3854554334 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 1.214e-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 16 7 6 1 1 1 1 1 1 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8611,-.0909,-.1966;.8741,-1.2792,-.0032;-.5943,-.7766,-.0371;-1.2156,.553,-.1893;1.6391,.896,-.3727;2.8663,-.3187,-.1527;-1.2579,-1.5645,.0547;-2.0171,.6153,.5501;-.5059,1.3591,-.0309;-1.6497,.6066,-1.1935; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8605,-.0908,-.1966;.874,-1.2794,-.0033;-.5943,-.7767,-.0349;-1.215,.5528,-.1896;1.6378,.8965,-.37;2.8659,-.319,-.1595;-1.2583,-1.564,.0598;-2.0212,.6137,.5447;-.5065,1.359,-.0252;-1.6429,.608,-1.1965; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8538,-.0927,-.2158;.8737,-1.2814,.0027;-.5937,-.7776,-.0121;-1.2092,.5518,-.1867;1.6256,.895,-.3828;2.8611,-.3167,-.1983;-1.261,-1.5592,.1052;-2.0681,.5923,.4858;-.52,1.3574,.052;-1.5622,.6311,-1.221; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8448,-.0945,-.2362;.8737,-1.2817,.0219;-.5931,-.7782,.0165;-1.2017,.5514,-.1793;1.6088,.8878,-.4256;2.8538,-.3133,-.2408;-1.2636,-1.5544,.1504;-2.1224,.5641,.4051;-.5476,1.3529,.1571;-1.4529,.6661,-1.2402; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8327,-.0961,-.2607;.8738,-1.2821,.0434;-.5932,-.7806,.0421;-1.1922,.5515,-.1693;1.5851,.8739,-.4942;2.8439,-.3036,-.2644;-1.2658,-1.5518,.1915;-2.1658,.5386,.319;-.5818,1.3414,.2663;-1.3368,.7089,-1.2449; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8172,-.0978,-.292;.874,-1.2824,.0656;-.5954,-.7854,.0654;-1.1816,.5519,-.1597;1.5541,.857,-.567;2.8312,-.2875,-.2796;-1.2667,-1.5531,.2331;-2.1976,.5223,.2276;-.6188,1.3205,.3718;-1.2162,.7547,-1.2364; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8075,-.1001,-.313;.8732,-1.2849,.0666;-.5954,-.7858,.0889;-1.1742,.5516,-.1568;1.5361,.8548,-.5804;2.8222,-.2872,-.3229;-1.2661,-1.5463,.2884;-2.2193,.505,.1392;-.6669,1.3081,.445;-1.1169,.7849,-1.2263; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.792,-.0943,-.341;.8673,-1.2911,.0445;-.6105,-.7993,.0871;-1.1711,.5493,-.1685;1.5065,.8706,-.5441;2.8059,-.2748,-.3438;-1.254,-1.5575,.3652;-2.2296,.5305,.0826;-.656,1.2694,.4717;-1.0504,.7972,-1.2249; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.793,-.1022,-.3447;.8718,-1.2859,.0733;-.5988,-.7879,.1154;-1.1663,.5506,-.1582;1.512,.8627,-.5631;2.8049,-.294,-.4055;-1.2592,-1.5403,.372;-2.2384,.4894,.0115;-.7355,1.2833,.53;-.9835,.8244,-1.202; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.8006,-.1015,-.334;.8716,-1.2855,.0644;-.5981,-.7859,.1064;-1.1716,.5508,-.1595;1.5251,.8638,-.5562;2.8116,-.2988,-.3938;-1.2581,-1.5388,.3626;-2.2393,.4892,.0386;-.7246,1.2903,.5102;-1.0172,.8166,-1.2098; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.7963,-.1035,-.3465;.8714,-1.2854,.068;-.5982,-.7852,.1172;-1.1692,.5509,-.1581;1.5181,.8619,-.5649;2.8063,-.3015,-.4176;-1.255,-1.5342,.392;-2.2445,.4801,-.0125;-.7593,1.2813,.5456;-.966,.8358,-1.1945; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.7978,-.1043,-.3476;.8719,-1.2844,.0699;-.5978,-.784,.1168;-1.1709,.5512,-.158;1.5214,.8626,-.5622;2.8079,-.3032,-.4153;-1.2546,-1.5349,.3864;-2.2454,.4801,-.0059;-.7569,1.2835,.541;-.9736,.8336,-1.1962; 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.7989,-.1046,-.3474;.872,-1.2841,.0699;-.5974,-.7832,.1165;-1.172,.5514,-.1577;1.5232,.8619,-.5643;2.8087,-.3047,-.4152;-1.2536,-1.5343,.3871;-2.2465,.4786,-.007;-.7597,1.2837,.5423;-.9735,.8353,-1.1953; -547.795364066617 -547.795372658690 -547.795453713794 -547.795560137158 -547.795702211171 -547.795837141705 -547.795934078886 -547.795680882803 -547.796052557342 -547.796057110702 -547.796061058301 -547.796063046373 -547.796063341732 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H -0.363600 1.132298 -0.213036 -0.241049 0.340771 0.362576 0.358758 0.224819 0.174921 0.223543 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H 7.7651 14.7769 7.5973 6.5322 0.4798 0.4597 0.4674 0.6107 0.6978 0.6132 7.0000 16.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7651 1.2231 -0.5973 -0.5322 0.5202 0.5403 0.5326 0.3893 0.3022 0.3868 3.0421 3.0756 3.1784 3.3649 0.7241 0.6977 0.6948 0.8284 0.8840 0.8252 3.0421 3.0756 3.1784 3.3649 0.7241 0.6977 0.6948 0.8284 0.8840 0.8252 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.4310 0.1931 0.6886 0.6826 1.5212 0.7781 0.6819 0.8187 0.8809 0.8099 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 S N C H H H H H H -0.765149 1.223061 -0.597261 -0.532151 0.520236 0.540305 0.532591 0.389320 0.302246 0.386802 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 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 -2455.4899 -413.8399 -413.0930 -296.2066 -241.2300 -183.8136 -183.7399 -183.6476 -43.8482 -40.9161 -35.1717 -32.3865 -30.4530 -28.5821 -27.6572 -26.7741 -24.9891 -24.3211 -23.6100 -21.7725 -15.2307 -11.1022 -10.2103 -7.4857 -7.2327 -6.3680 -5.1050 -4.6379 -4.1457 -3.4984 -2.3276 1.1147 3.0824 3.6366 3.6747 4.3922 4.4788 5.8502 7.5357 8.0805 8.6028 9.7713 11.3209 11.8731 12.9364 14.3417 15.2842 15.4710 17.2102 17.6044 18.2582 19.2771 20.5244 21.1589 21.7745 25.7610 29.0061 30.1442 32.4443 36.6431 39.3761 40.3454 43.3971 46.3973 46.8105 49.2236 50.1885 52.2969 53.0223 54.8971 58.0707 61.9606 361.7900 502.7904 505.4924 72.0891 AuxInfo=1/0/N:4,1,3,2/rA:10nNSNCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:1.7995,-.105,-.3483;.8721,-1.2838,.0699;-.5971,-.7823,.1173;-1.1729,.5516,-.1575;1.5244,.8616,-.5653;2.809,-.3064,-.4174;-1.2525,-1.5334,.3899;-2.2479,.4767,-.0118;-.7647,1.2833,.5455;-.97,.8379,-1.1935; -547.80746054 183.73663455 -731.54409509 -1096.35186320 364.80776811 -1093.99213837 546.18467783 2.00297112 19.999931347915 19.999931347915 39.999862695830 -25.167539321698 -1.867886277187 -27.035425598885 -0.003863466 -0.003864093 -0.003870279 -0.003878620 -0.003889559 -0.003902877 -0.003910994 -0.003924922 -0.003922355 -0.003916474 -0.003919232 -0.003917712 -0.003916689 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 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 -2455.5162 -413.8113 -413.1736 -296.1898 -241.2619 -183.8427 -183.7747 -183.6782 -43.8974 -40.8958 -35.1220 -32.4308 -30.4797 -28.6168 -27.6597 -26.8419 -25.0237 -24.3427 -23.4256 -21.9304 -15.3024 -11.2009 -10.1345 -7.6861 -7.0102 -6.3938 -5.0437 -4.6374 -4.1879 -3.5957 -2.4769 1.0056 3.2910 3.5706 3.6507 4.5874 4.6172 5.5026 7.2398 8.0838 9.3764 9.9204 10.7913 12.5587 13.0764 14.5351 15.0439 15.3791 16.6984 17.0838 18.2018 19.1150 20.0398 21.6578 21.9012 25.8912 28.4892 30.3938 32.4094 37.4745 39.2747 40.8635 43.3625 46.2266 46.2355 47.1665 52.2028 52.5656 53.2747 55.4049 57.5891 61.1764 361.7205 502.7457 505.6015 2.0000000 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H -0.762812 1.225716 -0.596013 -0.563639 0.525304 0.541215 0.534735 0.392148 0.351965 0.351380 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H -0.359864 1.137107 -0.213371 -0.255645 0.343321 0.362517 0.358671 0.223297 0.202125 0.201842 0 1 2 3 4 5 6 7 8 9 N S N C H H H H H H 7.7628 14.7743 7.5960 6.5636 0.4747 0.4588 0.4653 0.6079 0.6480 0.6486 7.0000 16.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7628 1.2257 -0.5960 -0.5636 0.5253 0.5412 0.5347 0.3921 0.3520 0.3514 3.0447 3.0727 3.1706 3.3450 0.7165 0.6967 0.6951 0.8354 0.8475 0.8479 3.0447 3.0727 3.1706 3.3450 0.7165 0.6967 0.6951 0.8354 0.8475 0.8479 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.4359 0.1924 0.6872 0.6824 1.5252 0.7683 0.6828 0.8354 0.8366 0.8371 0 1 0 2 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 -0.003915959 -547.796062490129 -3.00505 3.22752 0.22247 4.80728 -4.34742 0.45986 -0.88047 0.73500 -0.14547 0.53115 1.35008