Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5919,1.9651,-.0647;-4.5747,2.312,.0273;-6.1001,1.5507,.7918;-6.1001,2.0314,-1.0139; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_hess_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 72 ENuc 9.6799873289 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 2.109e-03 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 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5919,1.9651,-.0647;-4.5747,2.312,.0273;-6.1001,1.5507,.7918;-6.1001,2.0314,-1.0139; 0 2 RIJCOSX NumFreq CCSD(T) NUMGRAD cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00062 -0.00048 0.00014 -0.00099 0.00070 -0.00029 -0.00057 0.00041 -0.00016 0.00036 0.00092 0 1 2 3 C H H H 0.225933 -0.075350 -0.075261 -0.075323 0.873286 0.042256 0.042246 0.042212 0 1 2 3 C H H H 6.3720 0.8762 0.8752 0.8766 6.0000 1.0000 1.0000 1.0000 -0.3720 0.1238 0.1248 0.1234 3.8715 0.9806 0.9801 0.9809 2.9118 0.9743 0.9738 0.9747 0.9598 0.0062 0.0062 0.0063 0.9707 0.9701 0.9709 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.372024 0.123788 0.124819 0.123416 1.198232 -0.066033 -0.066070 -0.066128 0.00 0.00 0.00 0.00 0.00 0.00 497.16 1426.80 1427.39 3119.39 3299.66 3300.26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.047924 -0.131065 -0.034890 -0.190063 0.520581 0.138522 -0.190578 0.520583 0.138948 -0.190407 0.520564 0.138265 -0.026236 0.013731 -0.087641 -0.021073 -0.205934 0.744214 0.511275 0.108871 0.292328 -0.177581 -0.066545 0.007753 0.083217 0.035560 -0.019320 0.066999 -0.039327 0.241367 -0.420779 -0.061339 -0.348435 -0.637809 -0.323050 0.337279 0.000272 0.000132 0.000147 0.541857 0.184734 0.049212 -0.272084 -0.221976 0.458989 -0.273020 0.035665 -0.509956 -0.009765 0.022319 -0.097225 0.079972 0.031378 -0.008247 -0.317959 -0.254491 0.517778 0.354338 -0.042833 0.648967 0.093964 0.034758 -0.001466 -0.763804 -0.260034 -0.070745 -0.212836 -0.180373 0.384018 -0.143010 0.026241 -0.295801 6 7 8 9 10 11 497.16 1426.80 1427.39 3119.39 3299.66 3300.26 0.009552 0.000118 0.000118 0.000000 0.000049 0.000049 -0.032548 0.089053 0.023719 0.003094 -0.001621 0.010305 -0.009785 -0.004172 0.002268 0.000017 0.000004 0.000005 -0.000700 0.001550 -0.006797 0.006577 0.002427 -0.000079 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5919,1.9651,-.0647;-4.5747,2.312,.0273;-6.1001,1.5507,.7918;-6.1001,2.0314,-1.0139; -39.57757736 9.67998733 -49.25756469 -71.59279201 22.33522731 -79.10842577 39.53084840 2.00118209 0.761706 0.5 0.750000 0.011706 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 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 -305.6673 -25.7732 -15.7805 -15.7780 -10.4651 4.0833 6.0476 6.0485 10.2512 10.2540 11.9905 13.2953 16.9057 18.1000 18.1035 19.9224 19.9261 28.0375 29.0452 29.7026 29.7061 31.5285 34.4944 34.4982 39.2500 39.2526 42.0790 42.0809 49.4374 64.3525 64.9635 69.1031 69.1040 77.3083 77.3088 79.1393 79.1430 86.1181 86.9315 87.5952 87.9163 87.9270 89.0809 89.0960 95.1839 96.3820 100.3577 100.3618 106.5360 106.5412 107.7095 107.7122 113.4281 114.8192 114.8704 116.4364 116.4390 119.9509 119.9565 135.9902 140.9981 141.0118 141.8258 142.1456 142.1572 144.2513 144.2606 160.9421 163.9314 163.9476 178.6028 361.9780 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 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 -305.0433 -23.2968 -15.3958 -15.3932 3.3211 4.3603 6.1703 6.1713 10.3289 10.3315 14.5602 15.3518 17.6097 18.3675 18.3705 21.2812 21.2837 27.9592 29.8527 29.8564 30.3335 32.0906 35.1591 35.1637 39.3736 39.3763 42.2499 42.2517 49.9017 65.2165 66.9819 69.5314 69.5327 77.9148 77.9157 80.2009 80.2055 86.1732 88.0152 88.2592 88.2682 89.4466 90.1481 90.1578 95.2592 96.5483 100.3917 100.3957 106.6546 106.6599 107.9638 107.9666 113.3492 114.8678 114.9007 116.3632 116.3662 120.1053 120.1112 136.2556 141.1067 141.1207 142.0375 142.2036 142.2141 144.7941 144.8036 161.1463 164.0521 164.0682 178.6881 362.4659 DOWN -39.577577629 -0.178769474 -39.756347103 0.007588309 UHF -0.004718187 0.0000000 0 1 2 3 C H H H -0.434420 0.144773 0.144748 0.144899 1.104903 -0.034959 -0.034967 -0.034977 0 1 2 3 C H H H 0.214656 -0.071588 -0.071544 -0.071524 0.848251 0.050597 0.050580 0.050572 0 1 2 3 C H H H 6.4344 0.8552 0.8553 0.8551 6.0000 1.0000 1.0000 1.0000 -0.4344 0.1448 0.1447 0.1449 3.9703 0.9907 0.9909 0.9906 2.7493 0.9211 0.9213 0.9210 1.2210 0.0696 0.0696 0.0696 0.9164 0.9166 0.9163 0 1 0 2 0 3 -39.761065290170 0.00062 -0.00043 0.00019 -0.00099 0.00059 -0.00040 -0.00057 0.00042 -0.00015 0.00047 0.00119 MDCI 298.15 1.00 15.03 -39.76106529 0.02977715 0.00023953 0.00141627 0.00141627 -39.72821606 0.00307208 0.02977715 0.03284923 -39.72821606 0.00094421 -39.72727185 0.00065446 0.00033180 0.00663745 0.01618771 0.02381142 -39.72727185 -0.02381142 -39.75108327 0.00998202