Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 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 126 ENuc 2.8334764222 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 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.659e-05 Time for diagonalization 0.002 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 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 DLPNO-CCSD(T) aug-cc-pVQZ aug-cc-pVQZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; -38.28395463 2.83347642 -41.11743105 -56.60655981 15.48912876 -76.54643389 38.26247926 2.00056126 0.759739 0.5 0.750000 0.009739 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -308.2068 -23.9299 -12.8792 -11.5788 0.5012 0.7148 2.1976 2.2642 2.8257 3.4660 5.2785 5.9374 5.9672 6.3525 6.3581 7.7249 7.8637 8.0078 9.2545 11.6110 12.1631 13.1584 14.9923 17.1034 17.1871 17.9927 17.9928 20.1933 20.5722 20.5727 21.0423 21.2354 21.2757 22.6734 22.7101 24.2729 25.0474 25.0586 25.0791 25.1850 29.5104 34.3493 34.7307 39.1777 45.1762 45.1776 45.7802 45.9902 46.4276 52.1029 52.6218 52.6420 53.5113 53.5370 57.6416 57.6664 57.6681 58.0259 58.0345 59.3138 59.4105 61.4186 61.4272 61.7493 61.7496 62.4627 64.6939 65.0526 65.6047 65.6093 65.6132 65.8364 66.0792 72.2516 72.4454 79.4085 87.5394 94.5838 94.9137 96.2283 96.2373 108.8850 112.2431 112.5217 112.7326 159.3354 159.3707 159.5613 159.7763 160.6406 160.6439 161.3005 161.3012 162.4758 168.7890 169.1388 169.9622 170.4759 173.5749 173.5822 176.0879 176.0886 176.3860 178.9017 178.9567 182.6145 184.3932 184.3932 196.7938 198.6993 199.0918 208.4823 208.4839 224.0845 224.3136 226.0829 242.9485 242.9505 248.4700 253.8776 254.1329 270.8972 271.2987 281.6362 329.1453 627.9929 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.5763 -21.3667 -11.8439 0.7426 0.8044 1.4666 2.2881 3.0483 3.5864 3.8985 5.3477 5.9756 6.2213 6.5162 6.5321 7.7642 8.0465 8.2690 9.5004 11.7699 13.4086 14.3053 15.2782 17.1884 17.5566 18.2715 18.2844 20.5001 20.8002 20.8013 21.1876 21.8885 22.0109 22.7207 23.2337 24.3514 25.0957 25.3974 25.4363 25.5326 29.7832 34.8427 35.4994 39.4169 45.2972 45.3000 46.1312 46.5127 46.8959 52.2517 52.7552 52.7760 53.6610 54.5911 58.0410 58.0420 58.1113 58.7016 58.7197 59.5602 60.4259 62.2896 62.4591 62.4660 62.5580 63.1324 64.7224 65.4413 65.6630 65.9177 65.9288 66.2060 66.6724 72.2981 72.9804 79.8227 87.7590 94.5917 95.1304 96.4570 96.4810 109.0344 112.3463 112.9987 113.1736 159.6657 159.7562 159.7639 160.8744 161.1209 161.3328 162.0273 162.0320 162.8318 168.9418 169.9484 170.0891 171.2802 174.5891 174.6291 176.7816 177.1713 177.1798 179.7247 179.9387 182.8999 184.5235 184.5237 196.9229 198.8785 200.0072 208.6635 208.6703 224.0575 224.4034 226.1297 242.9602 242.9632 248.5626 253.8552 254.2064 270.9379 271.5844 281.6885 329.2100 628.4007 DOWN -0.0000000 1.0000000 0 1 C H -0.278742 0.278742 1.051633 -0.051633 0 1 C H 0.713223 -0.713223 0.740864 0.259136 0 1 C H 6.2787 0.7213 6.0000 1.0000 -0.2787 0.2787 1.8106 0.8295 0.8254 0.8254 0.9853 0.0041 0.8254 0 1 QR-MO GENERATION Dim = 126 Mult = 2 NEl = 7 N(DOMO) = 3 N(SOMO) = 1 N(VMO) = 122 DLPNO BASED -0.004107473 -0.166928133 -38.442176729 -38.446284202 -38.446284201821 -0.21789 0.07823 -0.13966 0.37883 -0.13601 0.24282 -0.86584 0.31087 -0.55497 0.62166 1.58013