Orca 5.0.4 RELEASE 1 2 19s6p3d2f 6s3p2d 5s4p3d2f 4s3p2d 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; Method Hartree-Fock(GTOs) IntName CH2_T_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 92 ENuc 6.1717683623 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 1.273e-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 0.003 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 SP DLPNO-CCSD(T) aug-cc-pVTZ aug-cc-pVTZ/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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -38.93815994 6.17176836 -45.10992831 -63.93687828 18.82694998 -77.84080411 38.90264417 2.00091294 2.016204 1.0 2.000000 0.016204 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 1.0000 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 -306.5601 -25.8543 -16.8485 -12.3002 -11.1378 0.8305 1.2282 2.4165 2.5562 3.7324 3.8098 5.5176 6.1867 7.0637 7.7277 7.8527 9.1103 9.1357 9.2934 10.1163 10.7599 11.1795 11.3408 11.8045 14.8096 15.7459 19.0558 20.0993 21.7302 23.0083 23.8483 23.9909 24.9552 25.6539 26.1052 26.6734 27.0250 27.7674 28.0498 29.1515 29.2249 29.8037 29.9173 34.1452 34.2350 37.2241 37.7191 39.3896 39.4049 41.9132 42.2104 44.3380 44.5751 52.4592 52.5464 55.9242 56.8855 61.5042 77.7864 77.9786 80.4256 80.8504 87.1451 90.9944 92.4878 93.2358 93.2675 93.3219 95.5702 96.9226 97.1831 98.3499 102.3913 104.5592 109.3602 114.3911 115.1867 115.5254 115.6974 125.9913 126.6523 128.4600 134.0584 134.2454 142.7094 143.9343 144.4926 154.5988 160.8368 165.2105 172.7424 406.2405 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 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 -305.2798 -21.1968 -16.0186 0.8883 1.2410 1.5831 1.7848 3.7801 3.9695 4.3059 4.8582 5.7871 6.4945 7.3126 8.5433 8.5756 9.1775 9.9210 10.1107 10.2973 11.3541 11.6058 11.8491 12.3036 15.9415 18.3616 19.8264 21.5518 22.1073 23.5876 24.9202 25.0637 25.2128 26.2818 26.3648 27.2771 27.3387 27.9614 28.4463 30.0917 30.9031 30.9872 31.2629 35.1892 35.2584 37.8106 38.2841 39.7065 40.1556 42.7640 43.0786 45.0949 46.0339 52.9833 53.2116 56.5372 57.2418 62.5267 78.0607 80.0439 81.5618 82.7347 88.5086 93.5505 93.9740 94.4675 94.7691 95.7296 96.7958 98.0664 98.6140 99.4296 103.5264 105.0505 109.9544 115.0470 115.6703 116.0636 116.2390 126.2075 126.7929 128.5039 134.0482 134.5785 143.3493 144.2462 145.1081 155.1167 161.1647 165.6076 173.1305 407.1166 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.894813 0.447355 0.447458 2.056376 -0.028215 -0.028160 0 1 2 C H H 0.795688 -0.397791 -0.397897 1.371539 0.314200 0.314260 0 1 2 C H H 6.8948 0.5526 0.5525 6.0000 1.0000 1.0000 -0.8948 0.4474 0.4475 3.4008 0.8107 0.8106 1.5297 0.8041 0.8040 1.8712 0.0066 0.0066 0.7649 0.7648 0 1 0 2 QR-MO GENERATION Dim = 92 Mult = 3 NEl = 8 N(DOMO) = 3 N(SOMO) = 2 N(VMO) = 87 DLPNO BASED -0.003710938 -0.164252459 -39.092951395 -39.096662333 -39.096662332528 0.23904 -0.15923 0.07981 0.17261 -0.11496 0.05765 -0.61557 0.40997 -0.20560 0.22796 0.57942