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 13.5300141515 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 1.888e-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 NoFrozenCore MP2 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;-3.4862,3.0573,-.1874;-5.0333,3.6291,.4483;-4.5635,1.9377,.6556;-4.9976,2.5444,-.9469; 0.00016 -0.00010 0.00007 -0.00002 0.00015 0.00014 0.00007 -0.00017 -0.00010 0.00018 0.00047 0.00016 -0.00010 0.00007 -0.00002 0.00015 0.00014 0.00007 -0.00017 -0.00010 0.00018 0.00046 MP2 UNRELAXED -40.427853411860 -40.428101410641 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 0.132832 -0.033212 -0.033221 -0.033183 -0.033216 0 1 2 3 4 C H H H H 0.112982 -0.028254 -0.028255 -0.028218 -0.028254 0 1 2 3 4 C H H H H 0.141731 -0.035413 -0.035455 -0.035394 -0.035469 0 1 2 3 4 C H H H H 0.142419 -0.035586 -0.035627 -0.035566 -0.035640 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 6.3768 0.9050 0.9067 0.9048 0.9067 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3768 0.0950 0.0933 0.0952 0.0933 4.0163 0.9906 0.9910 0.9905 0.9910 3.7434 0.9367 0.9370 0.9366 0.9370 0.2730 0.0539 0.0540 0.0539 0.0540 0.9357 0.9360 0.9356 0.9360 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.4884 0.8771 0.8787 0.8769 0.8788 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4884 0.1229 0.1213 0.1231 0.1212 3.9978 0.9878 0.9882 0.9877 0.9883 3.7243 0.9349 0.9353 0.9348 0.9353 0.2734 0.0529 0.0530 0.0529 0.0530 0.9309 0.9313 0.9308 0.9313 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.3770 0.9049 0.9067 0.9047 0.9067 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3770 0.0951 0.0933 0.0953 0.0933 3.9064 0.9785 0.9790 0.9784 0.9790 3.9064 0.9785 0.9790 0.9784 0.9790 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9764 0.9768 0.9763 0.9768 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.3818 0.9037 0.9054 0.9035 0.9055 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3818 0.0963 0.0946 0.0965 0.0945 4.0156 0.9902 0.9906 0.9901 0.9906 3.7452 0.9368 0.9372 0.9366 0.9372 0.2704 0.0534 0.0535 0.0534 0.0535 0.9361 0.9365 0.9360 0.9365 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 -0.376775 0.094990 0.093331 0.095199 0.093255 0.0000000 0 1 2 3 4 C H H H H -0.488433 0.122856 0.121305 0.123070 0.121203 0.0000000 0 1 2 3 4 C H H H H -0.376983 0.095057 0.093343 0.095309 0.093274 0.0000000 0 1 2 3 4 C H H H H -0.381811 0.096253 0.094562 0.096501 0.094495 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;-3.4863,3.0572,-.1874;-5.0332,3.629,.4483;-4.5635,1.9378,.6556;-4.9976,2.5444,-.9468; -40.21330808 13.40833246 -53.62164054 -79.67980771 26.05816717 -80.34980168 40.13649360 2.00191383 -40.428101411 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 -304.8596 -25.7339 -14.8725 -14.8718 -14.8711 3.9208 6.2600 6.2603 6.2605 9.9024 9.9033 9.9036 17.5399 17.7020 17.7025 17.7029 18.6673 18.6687 20.6662 29.3725 29.3736 29.3736 31.5170 31.5190 31.5191 35.9463 35.9483 35.9494 41.8354 41.8361 41.8379 43.5888 43.5912 49.4695 65.8677 65.8699 65.8702 69.7292 81.4537 81.4558 81.4577 85.2964 85.3006 85.5734 85.5742 85.5757 90.0920 90.0946 90.0962 98.6020 98.6026 98.6038 102.0141 102.0209 102.0224 103.5286 103.5298 106.0581 111.5697 111.5726 111.5729 112.3308 112.3317 119.7074 119.7101 119.7105 123.9559 123.9575 123.9583 132.2375 138.2322 138.2345 138.2375 149.6364 149.6381 149.6396 150.3986 150.4035 150.4123 152.2434 154.3204 154.3247 169.4543 169.4563 169.4572 397.6852 0.0000000 0 1 2 3 4 C H H H H -0.494192 0.124301 0.122714 0.124554 0.122622 0 1 2 3 4 C H H H H 0.123100 -0.030759 -0.030795 -0.030733 -0.030813 0 1 2 3 4 C H H H H 6.4942 0.8757 0.8773 0.8754 0.8774 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4942 0.1243 0.1227 0.1246 0.1226 3.9965 0.9873 0.9878 0.9872 0.9878 3.7256 0.9349 0.9353 0.9348 0.9354 0.2709 0.0524 0.0524 0.0524 0.0524 0.9312 0.9316 0.9311 0.9317 0 1 0 2 0 3 0 4 -40.428102410793 0.00016 -0.00007 0.00010 -0.00002 0.00014 0.00012 0.00007 -0.00016 -0.00009 0.00018 0.00046 MP2 RELAXED