Orca 5.0.4 RELEASE 1 2 22s7p3d2f 6s3p1d 6s6p3d2f 4s3p1d 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 71 ENuc 2.8334766212 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 CNVSOSCF 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 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 4.242e-04 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 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; 0 2 SP F12/RI-CCSD(T) cc-pVTZ-F12 cc-pVTZ-F12-CABS cc-pVQZ/C VeryTightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 -0.21789 0.07712 -0.14076 0.37883 -0.13409 0.24474 -0.86584 0.30647 -0.55937 0.62658 1.59265 0 1 C H 0.356024 -0.356024 0.862967 0.137033 0 1 C H 6.0697 0.9303 6.0000 1.0000 -0.0697 0.0697 1.9039 0.9374 0.9345 0.9345 0.9694 0.0028 0.9345 0 1 -0.0000000 1.0000000 0 1 C H -0.069680 0.069680 1.038949 -0.038949 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; -38.28382180 2.83347662 -41.11729843 -56.60705731 15.48975888 -76.54735276 38.26353096 2.00053029 0.759484 0.5 0.750000 0.009484 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -308.2027 -23.9281 -12.8771 -11.5766 0.5104 1.7724 2.2839 2.5448 2.9718 5.6832 9.8998 11.3918 12.0520 12.2263 12.8037 12.9497 14.2408 19.3741 19.3917 21.9539 25.0836 25.2548 28.0691 37.1215 37.1663 37.5277 37.5707 37.5717 38.6363 38.7998 42.1752 43.0065 47.3158 52.0198 52.2180 52.4496 52.9975 53.0096 54.2770 61.7882 61.8029 66.5550 66.9680 66.9789 81.7901 81.8861 81.9602 96.1328 123.9617 123.9626 124.6829 124.6973 127.5658 128.0158 131.7571 141.5707 141.6475 152.6544 154.1511 154.3916 182.9425 209.0161 209.0172 215.6598 216.0150 221.4978 244.4745 556.2172 556.6547 561.9696 589.5378 UP 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 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.5713 -21.3650 -11.8400 0.8194 1.4903 1.8466 2.6189 3.2119 4.1318 5.8026 10.0873 12.0928 12.5252 13.2012 13.2101 14.1646 14.5373 20.6660 20.6716 22.2800 25.3276 26.1362 28.4588 37.1884 37.5651 38.0169 38.1033 38.1535 38.7280 39.3051 43.3603 44.7527 47.6273 52.0777 52.2164 52.7040 53.1234 53.1833 54.7866 61.8802 62.6642 66.8659 68.7899 68.9775 81.9630 82.4347 83.0189 96.4329 125.0493 125.0701 125.4285 125.5170 127.8026 128.9796 132.3530 141.8773 143.4059 152.8767 154.1086 154.5295 183.0689 210.1627 210.1885 215.8875 217.1662 221.8578 244.5937 556.3821 557.4158 562.2807 589.8395 DOWN 0.010011677 UHF -0.003994153 -0.0000000 0 1 C H -0.078945 0.078945 1.010325 -0.010325 0 1 C H 0.353664 -0.353664 0.859790 0.140210 0 1 C H 6.0789 0.9211 6.0000 1.0000 -0.0789 0.0789 2.2509 0.9664 0.8800 0.8800 1.3709 0.0864 0.8800 0 1 -38.472257706543 -0.21789 0.09090 -0.12699 0.37883 -0.15804 0.22079 -0.86584 0.36121 -0.50464 0.56527 1.43681 MDCI