Orca 5.0.4 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 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;-3.4779,3.0594,-.1888;-5.0374,3.6358,.452;-4.5638,1.9308,.661;-5.0015,2.5424,-.9544; 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_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 55 ENuc 13.4212018332 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 1.458e-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 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4779,3.0594,-.1888;-5.0374,3.6358,.452;-4.5638,1.9308,.661;-5.0015,2.5424,-.9544; 0 1 RIJCOSX NumFreq CCSD(T) NUMGRAD def2-TZVP def2-TZVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00002 0.00007 0.00009 0.00001 0.00004 0.00005 0.00002 0.00002 0.00004 0.00011 0.00029 0 1 2 3 4 C H H H H -0.375586 0.093905 0.093891 0.093909 0.093881 0 1 2 3 4 C H H H H 6.4403 0.8899 0.8900 0.8898 0.8900 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4403 0.1101 0.1100 0.1102 0.1100 3.9299 0.9697 0.9697 0.9696 0.9696 3.9299 0.9697 0.9697 0.9696 0.9696 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9825 0.9825 0.9825 0.9825 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C H H H H -0.440260 0.110118 0.110011 0.110156 0.109974 0.00 0.00 0.00 0.00 0.00 0.00 1353.79 1354.05 1354.27 1571.11 1571.46 3029.19 3149.69 3149.72 3149.77 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 0.000000 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 0.021153 -0.012296 0.122651 -0.118915 0.054937 -0.589013 -0.186871 0.197680 -0.517847 -0.120371 -0.309224 -0.306810 0.174102 0.203128 -0.047799 -0.122107 0.014983 0.022562 -0.029445 -0.231259 -0.001840 0.381746 0.266566 0.076282 0.588004 -0.102239 -0.085255 0.514681 -0.111604 -0.258026 -0.016921 -0.123570 -0.009476 -0.156462 0.535857 0.086344 0.322672 0.203428 -0.167645 0.060640 0.192141 0.360643 -0.025229 0.540998 -0.166429 0.000092 0.000089 0.000088 -0.147884 0.388434 -0.278004 0.330525 -0.001130 0.374347 -0.498964 -0.004597 -0.038480 0.315223 -0.383766 -0.058907 -0.000116 -0.000114 -0.000078 -0.003627 0.289938 0.408053 0.290811 0.317446 -0.255319 0.033186 -0.306680 -0.392799 -0.318984 -0.299349 0.240997 -0.000073 -0.000050 -0.000074 0.478263 0.122676 -0.083125 -0.237140 0.386747 0.210650 -0.020039 -0.394660 0.306421 -0.220213 -0.114164 -0.433064 0.028815 -0.043335 -0.075726 -0.264242 -0.079126 0.030252 -0.353437 0.577136 0.302894 0.001306 -0.110375 0.061504 0.273022 0.128726 0.507671 0.012840 -0.076769 0.048831 0.137396 0.017498 -0.012579 -0.201506 0.316213 0.192335 0.037363 0.665015 -0.518601 -0.126245 -0.083973 -0.243003 -0.086295 -0.025879 -0.018021 0.767076 0.195905 -0.140665 0.041714 -0.104936 -0.058073 -0.014201 0.091998 -0.079962 0.233678 0.125396 0.493432 6 7 8 9 10 11 12 13 14 1353.79 1354.05 1354.27 1571.11 1571.46 3029.19 3149.69 3149.72 3149.77 0.000682 0.000682 0.000682 0.000000 0.000000 0.000000 0.000312 0.000312 0.000312 -0.004416 0.002564 -0.025619 0.025490 -0.003131 -0.004714 0.003530 0.025792 0.001966 -0.000026 -0.000010 -0.000026 0.000039 0.000030 0.000017 -0.000017 -0.000010 -0.000016 0.005537 -0.008338 -0.014557 0.002472 -0.014752 0.009397 -0.016593 -0.004976 -0.003461 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4779,3.0594,-.1888;-5.0374,3.6358,.452;-4.5638,1.9308,.661;-5.0015,2.5424,-.9544; -40.21301079 13.42120183 -53.63421262 -79.70263993 26.06842731 -80.36570863 40.15269784 2.00150209 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 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 -304.9682 -25.6292 -14.8184 -14.8182 -14.8179 4.0671 6.4430 6.4433 6.4435 8.5377 8.5378 8.5381 13.7863 17.9635 17.9639 17.9647 19.7995 21.4041 21.4066 30.5452 30.5492 30.5511 46.9241 48.2969 48.2987 48.2996 49.1360 49.1363 49.1365 61.5614 62.0714 62.0725 62.0749 69.5912 69.5923 69.5943 73.0159 73.0209 78.3874 78.3896 78.3905 90.0329 90.6593 90.6609 100.4999 100.5013 100.5025 104.3617 104.3630 104.3663 124.6142 124.6195 124.6214 131.6250 633.6618 -40.213011003 -0.209280756 -40.422291760 0.007747957 -0.005704242 -0.214984999 -40.422291760 -40.427996002 -0.0000000 0 1 2 3 4 C H H H H -0.518843 0.129722 0.129684 0.129732 0.129705 0 1 2 3 4 C H H H H -0.415393 0.103851 0.103848 0.103850 0.103844 0 1 2 3 4 C H H H H 6.5188 0.8703 0.8703 0.8703 0.8703 6.0000 1.0000 1.0000 1.0000 1.0000 -0.5188 0.1297 0.1297 0.1297 0.1297 4.0650 0.9783 0.9783 0.9782 0.9782 3.7062 0.9146 0.9146 0.9146 0.9146 0.3588 0.0637 0.0637 0.0637 0.0637 0.9266 0.9266 0.9265 0.9265 0 1 0 2 0 3 0 4 -40.427996001897 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00002 -0.00000 0.00002 0.00004 0.00010 MDCI 298.15 1.00 16.04 -40.42799600 0.04484129 0.00003425 0.00141627 0.00141627 -40.38028792 0.00286679 0.04484129 0.04770808 -40.38028792 0.00094421 -40.37934371 0.00000000 0.00003934 0.00481142 0.01627961 0.02113037 -40.37934371 -0.02113037 -40.40047408 0.02752192