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;-.2324,.4041,-.9236; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 126 ENuc 2.8313972689 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 6.675e-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;-.2324,.4041,-.9236; 0 2 SP CCSD(T) aug-cc-pVQZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -0.21805 0.07851 -0.13953 0.37911 -0.13651 0.24260 -0.86648 0.31200 -0.55448 0.62110 1.57872 0 1 C H 0.712550 -0.712550 0.741156 0.258844 0 1 C H 6.2781 0.7219 6.0000 1.0000 -0.2781 0.2781 1.8114 0.8302 0.8261 0.8261 0.9853 0.0041 0.8261 0 1 0.0000000 1.0000000 0 1 C H -0.278056 0.278056 1.051695 -0.051695 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2324,.4041,-.9236; -38.28393971 2.83139727 -41.11533697 -56.60269624 15.48735926 -76.54541628 38.26147658 2.00058710 0.759744 0.5 0.750000 0.009744 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 -308.2098 -23.9241 -12.8774 -11.5794 0.5011 0.7149 2.1978 2.2644 2.8258 3.4660 5.2768 5.9373 5.9670 6.3527 6.3582 7.7256 7.8640 8.0077 9.2519 11.6105 12.1608 13.1565 14.9886 17.1052 17.1888 17.9937 17.9938 20.1883 20.5725 20.5730 21.0405 21.2352 21.2753 22.6702 22.7072 24.2719 25.0463 25.0580 25.0779 25.1846 29.5119 34.3490 34.7302 39.1651 45.1732 45.1745 45.7875 45.9977 46.4330 52.0913 52.6270 52.6467 53.4921 53.5170 57.6405 57.6664 57.6681 58.0265 58.0351 59.3187 59.4149 61.4132 61.4219 61.7496 61.7499 62.4666 64.6915 65.0499 65.5959 65.6045 65.6067 65.8316 66.0764 72.2549 72.4487 79.3912 87.5043 94.5583 94.8881 96.1950 96.2040 108.8940 112.2262 112.5048 112.6975 159.3247 159.3596 159.5688 159.7833 160.6478 160.6512 161.3001 161.3007 162.5025 168.7667 169.1166 169.9709 170.4846 173.5735 173.5807 176.0875 176.0881 176.3825 178.9023 178.9573 182.5496 184.3714 184.3714 196.7740 198.6494 199.0417 208.4266 208.4282 224.0624 224.2914 226.0743 242.9064 242.9085 248.4021 253.8741 254.1290 270.7457 271.1469 281.5590 329.0597 627.7856 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.5791 -21.3596 -11.8432 0.7427 0.8044 1.4667 2.2883 3.0485 3.5864 3.8988 5.3461 5.9754 6.2211 6.5164 6.5323 7.7648 8.0464 8.2686 9.4982 11.7693 13.4067 14.3035 15.2742 17.1900 17.5582 18.2723 18.2851 20.4954 20.8004 20.8015 21.1855 21.8889 22.0109 22.7180 23.2313 24.3506 25.0951 25.3959 25.4348 25.5316 29.7849 34.8422 35.4987 39.4038 45.2940 45.2967 46.1387 46.5181 46.9035 52.2401 52.7605 52.7808 53.6420 54.5721 58.0409 58.0419 58.1104 58.7002 58.7183 59.5645 60.4297 62.2882 62.4596 62.4665 62.5546 63.1342 64.7202 65.4391 65.6607 65.9086 65.9199 66.2012 66.6701 72.3014 72.9838 79.8053 87.7239 94.5660 95.1044 96.4235 96.4476 109.0438 112.3293 112.9628 113.1562 159.6555 159.7448 159.7718 160.8826 161.1282 161.3407 162.0270 162.0315 162.8579 168.9194 169.9262 170.0977 171.2878 174.5894 174.6290 176.7775 177.1711 177.1796 179.7245 179.9388 182.8350 184.5012 184.5014 196.9033 198.8288 199.9577 208.6078 208.6146 224.0353 224.3812 226.1210 242.9178 242.9209 248.4946 253.8516 254.2021 270.7863 271.4323 281.6111 329.1242 628.1937 DOWN -38.283939809 -0.158400439 -38.442340248 0.010207050 UHF -0.004099617 0.0000000 0 1 C H -0.279015 0.279015 1.023480 -0.023480 0 1 C H 0.705606 -0.705606 0.738889 0.261111 0 1 C H 6.2790 0.7210 6.0000 1.0000 -0.2790 0.2790 2.1673 0.8462 0.7706 0.7706 1.3968 0.0756 0.7706 0 1 -38.446439864574 -0.21805 0.09210 -0.12595 0.37911 -0.16013 0.21898 -0.86648 0.36598 -0.50049 0.56063 1.42502 MDCI