Orca 5.0.4 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 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:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 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_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 49 ENuc 10.3866085435 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 2.544e-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 0.000 sec Total time needed 0.001 sec 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_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 49 ENuc 9.6609262411 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 1 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 3.466e-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 0.000 sec Total time needed 0.001 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 0 2 Opt RIJCOSX CCSD(T) NUMGRAD def2-TZVP def2-TZVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5549,1.9744,-.0259;-4.5698,2.3216,-.0095;-6.1425,1.544,.7512;-6.0997,2.0192,-.9752; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5696,1.9711,-.0408;-4.5626,2.323,-.0025;-6.1373,1.5417,.7694;-6.0974,2.0235,-.9855; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5868,1.9667,-.0568;-4.5615,2.3195,.0148;-6.1188,1.5439,.7892;-6.0999,2.029,-1.0068; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5917,1.9653,-.0619;-4.566,2.3162,.0223;-6.1087,1.5469,.7931;-6.1005,2.0308,-1.013; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5931,1.9648,-.0643;-4.571,2.3134,.0269;-6.1019,1.5494,.7941;-6.1008,2.0317,-1.0161; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5925,1.9648,-.0646;-4.5727,2.3127,.0274;-6.1009,1.5499,.7938;-6.1008,2.0318,-1.0161; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.592,1.9649,-.0646;-4.5728,2.3127,.0274;-6.1011,1.5499,.7936;-6.101,2.0317,-1.0158; 0.00039 -0.00025 0.00014 -0.00035 0.00016 -0.00018 -0.00051 0.00044 -0.00007 0.00024 0.00061 -39.716238411754 -39.750309589250 -39.752521897706 -39.753564473551 -39.753697455579 -39.753743268210 -39.753749012304 -39.753749534934 0 1 2 3 C H H H -0.182650 0.018239 0.064458 0.099953 0.999160 0.018371 0.001161 -0.018692 0 1 2 3 C H H H -0.205792 0.024127 0.071546 0.110119 0.971972 0.023242 0.009505 -0.004718 0 1 2 3 C H H H -0.250713 0.083539 0.083575 0.083599 1.033912 -0.011289 -0.011304 -0.011318 0 1 2 3 C H H H 6.3694 0.8715 0.8699 0.8892 6.0000 1.0000 1.0000 1.0000 -0.3694 0.1285 0.1301 0.1108 3.9215 0.9743 0.9719 0.9739 2.9316 0.9692 0.9655 0.9655 0.9899 0.0051 0.0064 0.0084 0.9766 0.9761 0.9789 0 1 0 2 0 3 0 1 2 3 C H H H 6.3985 0.8650 0.8605 0.8760 6.0000 1.0000 1.0000 1.0000 -0.3985 0.1350 0.1395 0.1240 4.0463 0.9908 0.9839 0.9831 2.8008 0.9387 0.9249 0.9114 1.2455 0.0521 0.0590 0.0717 0.9441 0.9336 0.9231 0 1 0 2 0 3 0 1 2 3 C H H H 6.3861 0.8714 0.8713 0.8712 6.0000 1.0000 1.0000 1.0000 -0.3861 0.1286 0.1287 0.1288 3.8984 0.9709 0.9709 0.9709 2.8995 0.9634 0.9634 0.9634 0.9989 0.0075 0.0075 0.0075 0.9665 0.9665 0.9665 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.369415 0.128495 0.130088 0.110832 1.233513 -0.067127 -0.076472 -0.089913 0.0000000 0 1 2 3 C H H H -0.398462 0.134984 0.139458 0.124020 1.144153 -0.043275 -0.047731 -0.053147 -0.0000000 1.0000000 0 1 2 3 C H H H -0.386098 0.128644 0.128654 0.128799 1.252807 -0.084258 -0.084259 -0.084290 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 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 -305.0827 -26.6172 -17.7289 -15.0949 -10.4925 4.7714 6.3789 6.5164 8.2267 8.6915 9.3368 9.5252 17.2854 18.3229 20.9550 21.3170 21.7900 28.3958 28.9330 30.2715 41.9401 45.9274 46.0055 49.5400 51.6798 55.7965 57.3619 61.4818 61.5858 64.4215 65.3785 70.4056 74.2435 79.4299 81.0748 86.4965 86.6918 89.2361 92.6992 94.4188 96.4809 96.8066 101.0954 105.5189 113.3811 122.9706 125.6226 142.0952 633.9829 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 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 -304.4760 -24.2261 -17.3192 -14.6863 2.9695 5.0467 6.4923 6.6056 8.4282 8.7906 10.1864 12.5103 17.7047 19.2258 21.2560 23.0691 23.5024 29.0209 29.7148 30.5245 42.6869 46.2475 48.6802 49.9735 51.9031 56.1599 57.9066 61.5475 62.0318 64.7640 65.6275 70.6190 74.3181 79.7082 82.0004 87.0686 87.9513 91.0462 93.6982 95.0343 97.2529 97.8020 102.0610 106.1210 113.5584 123.3028 125.9405 142.4388 634.3950 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5919,1.9649,-.0647;-4.5728,2.3127,.0275;-6.1012,1.5499,.7935;-6.1011,2.0317,-1.0157; -39.54203043 10.38660854 -49.92863897 -72.81992424 22.89128527 -79.46263117 39.92060074 1.99051692 0.759915 0.5 0.750000 0.009915 -39.542030548 -0.170144552 -39.712175100 0.007580505 UHF -0.004063312 0.761415 0.5 0.750000 0.011415 -39.574463429 -0.171564262 -39.746027692 0.007940318 UHF -0.004281898 0.761679 0.5 0.750000 0.011679 -39.576518064 -0.171695579 -39.748213643 0.008020009 UHF -0.004308255 0.761982 0.5 0.750000 0.011982 -39.577365543 -0.171860236 -39.749225779 0.008143651 UHF -0.004338695 0.761942 0.5 0.750000 0.011942 -39.577540584 -0.171822739 -39.749363323 0.008125680 UHF -0.004334133 0.761853 0.5 0.750000 0.011853 -39.577663640 -0.171755208 -39.749418848 0.008085623 UHF -0.004324421 0.761813 0.5 0.750000 0.011813 -39.577703924 -0.171725069 -39.749428993 0.008067383 UHF -0.004320020 0.761807 0.5 0.750000 0.011807 -39.577708957 -0.171721133 -39.749430090 0.008065022 UHF -0.004319445 0.761808 0.5 0.750000 0.011808 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 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 -305.6999 -25.7612 -15.7870 -15.7835 -10.4688 4.5397 6.2996 6.3002 8.6503 8.6521 9.3198 9.3577 16.7988 18.3899 18.3939 21.5891 21.5946 28.1838 29.5661 29.5689 42.5146 45.6515 47.5398 49.6059 49.6087 55.8070 57.3248 57.3355 61.7502 63.3687 63.3758 72.1509 72.1626 77.5252 78.2798 78.2880 89.1026 89.1066 93.9929 94.6098 94.6292 96.2996 96.3043 102.8654 107.9266 120.9002 120.9180 132.5098 626.4974 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 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 -305.0652 -23.2937 -15.4074 -15.4039 2.9850 4.8681 6.4140 6.4145 8.7379 8.7394 10.0912 12.5798 17.7871 18.6718 18.6755 23.3148 23.3182 29.4940 29.7845 29.7874 43.3247 47.3956 48.3407 50.1256 50.1288 56.4418 57.6333 57.6443 61.7169 63.5675 63.5748 72.3539 72.3656 78.3956 78.4035 78.6773 90.8934 90.8976 95.0847 95.4436 95.4605 96.9494 96.9557 103.7488 108.1022 121.2614 121.2790 132.8932 626.9393 DOWN -39.577708123 -0.171721935 -39.749430059 0.008065455 UHF -0.004319562 -0.0000000 0 1 2 3 C H H H -0.415156 0.138354 0.138416 0.138386 1.153524 -0.051171 -0.051178 -0.051175 0 1 2 3 C H H H -0.275676 0.091862 0.091907 0.091907 0.998877 0.000383 0.000370 0.000369 0 1 2 3 C H H H 6.4152 0.8616 0.8616 0.8616 6.0000 1.0000 1.0000 1.0000 -0.4152 0.1384 0.1384 0.1384 4.0265 0.9820 0.9820 0.9820 2.7574 0.9165 0.9165 0.9165 1.2691 0.0655 0.0655 0.0655 0.9192 0.9191 0.9191 0 1 0 2 0 3 -39.753749621197 0.00039 -0.00028 0.00011 -0.00035 0.00017 -0.00018 -0.00051 0.00043 -0.00008 0.00023 0.00057 MDCI