Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 86 ENuc 13.4083324594 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.940e-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 Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 86 ENuc 13.4485944058 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.922e-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 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; 0 1 Opt RIJCOSX CCSD(T) NUMGRAD cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.48,3.0589,-.1884;-5.0364,3.6342,.4511;-4.5637,1.9325,.6597;-5.0005,2.5429,-.9526; 0.00009 -0.00000 0.00009 0.00004 0.00009 0.00013 0.00002 -0.00012 -0.00010 0.00018 0.00047 -40.438180142536 -40.438206817448 0 1 2 3 4 C H H H H 0.132220 -0.033059 -0.033068 -0.033029 -0.033063 0 1 2 3 4 C H H H H 0.115368 -0.028864 -0.028830 -0.028848 -0.028826 0 1 2 3 4 C H H H H 0.135346 -0.033838 -0.033843 -0.033812 -0.033853 0 1 2 3 4 C H H H H 6.3718 0.9063 0.9079 0.9060 0.9080 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3718 0.0937 0.0921 0.0940 0.0920 3.9067 0.9790 0.9793 0.9789 0.9794 3.9067 0.9790 0.9793 0.9789 0.9794 0.0000 0.0000 0.0000 0.0000 0.0000 0.9765 0.9769 0.9764 0.9769 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.4880 0.8784 0.8778 0.8782 0.8776 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4880 0.1216 0.1222 0.1218 0.1224 4.0072 0.9902 0.9893 0.9900 0.9891 3.6659 0.9202 0.9193 0.9200 0.9192 0.3413 0.0700 0.0700 0.0700 0.0700 0.9170 0.9161 0.9168 0.9159 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.3735 0.9058 0.9075 0.9056 0.9076 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3735 0.0942 0.0925 0.0944 0.0924 3.9066 0.9788 0.9792 0.9787 0.9792 3.9066 0.9788 0.9792 0.9787 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.9765 0.9769 0.9764 0.9768 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.371752 0.093746 0.092064 0.093957 0.091985 0.0000000 0 1 2 3 4 C H H H H -0.487984 0.121561 0.122200 0.121808 0.122415 0.0000000 0 1 2 3 4 C H H H H -0.373492 0.094185 0.092481 0.094413 0.092413 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 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9938 -25.6229 -14.8037 -14.8032 -14.8024 3.9029 6.2332 6.2335 6.2338 9.9179 9.9190 9.9194 17.4336 17.5908 17.5921 17.5925 18.6141 18.6161 20.5404 29.2313 29.2319 29.2321 31.5139 31.5161 31.5163 35.8670 35.8679 35.8684 41.7123 41.7129 41.7146 43.4598 43.4618 49.0025 66.0154 66.0172 66.0177 69.8644 81.3301 81.3315 81.3340 85.3675 85.3685 85.3700 85.3795 85.3823 89.9859 89.9885 89.9898 98.4014 98.4023 98.4030 101.6059 101.6109 101.6117 103.3680 103.3695 105.3732 111.4391 111.4395 111.4404 112.1695 112.1698 119.2241 119.2247 119.2249 123.2330 123.2334 123.2351 131.3305 137.3634 137.3651 137.3682 149.1380 149.1408 149.1425 149.7159 149.7173 149.7179 151.2168 153.1329 153.1344 168.9232 168.9240 168.9262 392.5003 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.48,3.0588,-.1884;-5.0364,3.6341,.4511;-4.5637,1.9326,.6596;-5.0005,2.5429,-.9525; -40.21330808 13.40833246 -53.62164054 -79.67980771 26.05816717 -80.34980168 40.13649360 2.00191383 -40.213308288 -0.218569126 -40.431877414 0.007221347 -0.006302728 -0.224871854 -40.431877414 -40.438180143 -40.213451886 -0.218473191 -40.431925077 0.007194548 -0.006281741 -0.224754932 -40.431925077 -40.438206817 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 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9493 -25.6597 -14.8264 -14.8260 -14.8255 3.9089 6.2422 6.2425 6.2428 9.9128 9.9138 9.9140 17.4701 17.6276 17.6287 17.6289 18.6317 18.6333 20.5804 29.2781 29.2791 29.2793 31.5152 31.5172 31.5174 35.8933 35.8949 35.8959 41.7530 41.7538 41.7557 43.5027 43.5051 49.1571 65.9670 65.9686 65.9688 69.8178 81.3713 81.3726 81.3749 85.3510 85.3546 85.4373 85.4381 85.4393 90.0233 90.0258 90.0271 98.4679 98.4688 98.4697 101.7401 101.7454 101.7463 103.4213 103.4220 105.6009 111.4823 111.4842 111.4851 112.2228 112.2234 119.3815 119.3841 119.3846 123.4704 123.4723 123.4734 131.6324 137.6515 137.6536 137.6565 149.3059 149.3077 149.3092 149.9427 149.9454 149.9523 151.5539 153.5265 153.5302 169.0948 169.0958 169.0975 394.2341 -40.213455017 -0.218470640 -40.431925657 0.007193865 -0.006281181 -0.224751821 -40.431925657 -40.438206838 0.0000000 0 1 2 3 4 C H H H H -0.489946 0.122046 0.122676 0.122302 0.122922 0 1 2 3 4 C H H H H 0.118698 -0.029694 -0.029655 -0.029682 -0.029666 0 1 2 3 4 C H H H H 6.4899 0.8780 0.8773 0.8777 0.8771 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4899 0.1220 0.1227 0.1223 0.1229 4.0068 0.9900 0.9891 0.9898 0.9890 3.6668 0.9204 0.9195 0.9201 0.9193 0.3400 0.0697 0.0697 0.0697 0.0697 0.9173 0.9164 0.9171 0.9162 0 1 0 2 0 3 0 4 -40.438206837920 0.00009 -0.00009 -0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00004 MDCI