Orca 5.0.4 RELEASE 1 2 7s4p1d 4s1p 3s2p1d 2s1p 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 34 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 1.399e-02 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 0.002 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 34 ENuc 13.3826427168 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 1.408e-02 Time for diagonalization 0.000 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;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; 0 1 Opt RIJCOSX NoFrozenCore MP2 def2-SVP def2-SVP/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;-3.4748,3.0602,-.1893;-5.039,3.6383,.4533;-4.564,1.9283,.6629;-5.0029,2.5416,-.9571; -0.00005 -0.00027 -0.00032 0.00001 -0.00013 -0.00013 -0.00004 -0.00011 -0.00015 0.00037 0.00094 -0.00005 -0.00026 -0.00031 0.00001 -0.00013 -0.00012 -0.00004 -0.00010 -0.00014 0.00037 0.00093 MP2 UNRELAXED -40.334088326781 -40.334099058590 0 1 2 3 4 C H H H H -0.082728 0.020681 0.020692 0.020686 0.020670 0 1 2 3 4 C H H H H -0.081978 0.020493 0.020504 0.020498 0.020482 0 1 2 3 4 C H H H H -0.103245 0.025812 0.025820 0.025814 0.025800 0 1 2 3 4 C H H H H -0.083671 0.020927 0.020929 0.020921 0.020894 0 1 2 3 4 C H H H H -0.082943 0.020746 0.020747 0.020739 0.020712 0 1 2 3 4 C H H H H 6.1510 0.9621 0.9622 0.9622 0.9625 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1510 0.0379 0.0378 0.0378 0.0375 3.9903 0.9827 0.9827 0.9828 0.9828 3.9903 0.9827 0.9827 0.9828 0.9828 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9976 0.9976 0.9976 0.9976 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.1590 0.9601 0.9602 0.9602 0.9605 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1590 0.0399 0.0398 0.0398 0.0395 4.0806 0.9931 0.9931 0.9932 0.9932 3.8480 0.9465 0.9465 0.9466 0.9466 0.2327 0.0466 0.0466 0.0466 0.0466 0.9620 0.9620 0.9620 0.9620 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.1739 0.9564 0.9565 0.9565 0.9567 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1739 0.0436 0.0435 0.0435 0.0433 4.0806 0.9955 0.9955 0.9956 0.9956 3.8488 0.9492 0.9491 0.9492 0.9492 0.2318 0.0464 0.0464 0.0464 0.0464 0.9622 0.9622 0.9622 0.9622 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.1537 0.9615 0.9615 0.9616 0.9618 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1537 0.0385 0.0385 0.0384 0.0382 3.9897 0.9825 0.9824 0.9825 0.9825 3.9897 0.9825 0.9824 0.9825 0.9825 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9975 0.9974 0.9974 0.9974 0 1 0 2 0 3 0 4 0 1 2 3 4 C H H H H 6.1617 0.9595 0.9595 0.9596 0.9598 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1617 0.0405 0.0405 0.0404 0.0402 4.0801 0.9929 0.9929 0.9929 0.9929 3.8470 0.9462 0.9462 0.9462 0.9462 0.2331 0.0467 0.0467 0.0467 0.0467 0.9618 0.9617 0.9617 0.9617 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.150952 0.037852 0.037800 0.037759 0.037540 0.0000000 0 1 2 3 4 C H H H H -0.158970 0.039855 0.039804 0.039764 0.039547 0.0000000 0 1 2 3 4 C H H H H -0.173854 0.043589 0.043514 0.043472 0.043278 -0.0000000 0 1 2 3 4 C H H H H -0.153693 0.038549 0.038486 0.038444 0.038214 -0.0000000 0 1 2 3 4 C H H H H -0.161671 0.040542 0.040480 0.040438 0.040211 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 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 -305.2734 -25.3553 -14.8217 -14.8205 -14.8196 5.0761 7.4464 7.4470 7.4473 16.1430 16.1446 16.1460 23.6902 25.2216 25.2225 25.2271 27.4663 36.4318 36.4321 49.1816 49.1823 49.1823 55.5672 55.5675 55.5691 66.4275 66.4285 66.4293 77.6333 77.6355 80.1883 88.9170 88.9192 88.9202 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5201,2.7921,-.0076;-3.4748,3.0602,-.1893;-5.0389,3.6383,.4533;-4.564,1.9283,.6628;-5.0029,2.5416,-.9571; -40.16928649 13.40833246 -53.57761895 -79.58655529 26.00893634 -80.02547915 39.85619266 2.00785559 -40.334099059 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 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 -305.2993 -25.3319 -14.8071 -14.8062 -14.8051 5.0703 7.4374 7.4379 7.4381 16.1474 16.1489 16.1499 23.6611 25.1889 25.1903 25.1954 27.4092 36.4372 36.4379 49.1371 49.1385 49.1391 55.5027 55.5046 55.5081 66.3385 66.3396 66.3405 77.5338 77.5356 80.0082 88.8093 88.8129 88.8149 -0.0000000 0 1 2 3 4 C H H H H -0.176161 0.044178 0.044092 0.044048 0.043843 0 1 2 3 4 C H H H H -0.104167 0.026054 0.026052 0.026043 0.026018 0 1 2 3 4 C H H H H 6.1762 0.9558 0.9559 0.9560 0.9562 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1762 0.0442 0.0441 0.0440 0.0438 4.0802 0.9953 0.9953 0.9953 0.9953 3.8479 0.9488 0.9488 0.9488 0.9488 0.2323 0.0465 0.0465 0.0465 0.0465 0.9620 0.9620 0.9620 0.9620 0 1 0 2 0 3 0 4 -40.334100507608 -0.00005 -0.00026 -0.00031 0.00001 -0.00012 -0.00012 -0.00004 -0.00010 -0.00014 0.00036 0.00092 MP2 RELAXED