Orca 5.0.4 RELEASE 1 2 7s4p1d 4s1p 3s2p1d 2s1p 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 24 ENuc 6.1779345899 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 3.096e-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 0.001 sec Total time needed 0.001 sec Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 24 ENuc 6.1197551378 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 3.000e-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 0.001 sec Total time needed 0.001 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 0 3 Opt RIJCOSX NoFrozenCore MP2 def2-SVP def2-SVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5613,2.6171,.0121;-5.4778,2.6222,-.0058;-7.3665,2.8127,-.6854; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5704,2.6112,.0332;-5.482,2.6261,-.0197;-7.3531,2.8147,-.6926; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.573,2.6089,.0414;-5.4879,2.6279,-.0262;-7.3447,2.8152,-.6942; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5726,2.6089,.0416;-5.4895,2.628,-.0267;-7.3434,2.8151,-.6939; 0.25043 -0.17162 0.07881 0.18090 -0.12374 0.05716 -0.64514 0.44219 -0.20295 0.22510 0.57215 0.25043 -0.17139 0.07904 0.18090 -0.12358 0.05732 -0.64514 0.44160 -0.20354 0.22575 0.57380 MP2 UNRELAXED -38.988484587038 -38.988980697351 -38.989335756198 -38.989391615386 -38.989396527360 0 1 2 C H H -0.015708 0.006523 0.009184 2.029141 -0.013502 -0.015639 0 1 2 C H H -0.015950 0.006651 0.009299 2.025266 -0.011578 -0.013688 0 1 2 C H H -0.020416 0.008848 0.011568 1.995107 0.003237 0.001656 0 1 2 C H H -0.015780 0.007890 0.007890 2.024402 -0.012192 -0.012210 0 1 2 C H H -0.015927 0.007964 0.007964 2.020626 -0.010304 -0.010322 0 1 2 C H H 6.1768 0.9126 0.9106 6.0000 1.0000 1.0000 -0.1768 0.0874 0.0894 3.8891 0.9821 0.9815 1.9251 0.9638 0.9630 1.9640 0.0183 0.0185 0.9630 0.9622 0 1 0 2 0 1 2 C H H 6.1793 0.9113 0.9094 6.0000 1.0000 1.0000 -0.1793 0.0887 0.0906 3.9520 0.9904 0.9898 1.8654 0.9333 0.9323 2.0867 0.0571 0.0575 0.9332 0.9322 0 1 0 2 0 1 2 C H H 6.1767 0.9126 0.9107 6.0000 1.0000 1.0000 -0.1767 0.0874 0.0893 3.9397 0.9902 0.9896 1.8790 0.9407 0.9399 2.0606 0.0495 0.0497 0.9399 0.9391 0 1 0 2 0 1 2 C H H 6.1682 0.9159 0.9159 6.0000 1.0000 1.0000 -0.1682 0.0841 0.0841 3.8828 0.9807 0.9808 1.9335 0.9652 0.9653 1.9493 0.0155 0.0155 0.9668 0.9668 0 1 0 2 0 1 2 C H H 6.1706 0.9147 0.9147 6.0000 1.0000 1.0000 -0.1706 0.0853 0.0853 3.9451 0.9894 0.9894 1.8721 0.9340 0.9340 2.0730 0.0554 0.0554 0.9360 0.9361 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.176797 0.087442 0.089355 2.242414 -0.120675 -0.121739 0.0000000 0 1 2 C H H -0.179266 0.088698 0.090568 2.236910 -0.117937 -0.118973 0.0000000 0 1 2 C H H -0.176670 0.087404 0.089266 2.172527 -0.086080 -0.086447 0.0000000 2.0000000 0 1 2 C H H -0.168164 0.084074 0.084090 2.218714 -0.109334 -0.109380 0.0000000 0 1 2 C H H -0.170558 0.085271 0.085287 2.213510 -0.106732 -0.106777 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 -306.5786 -25.4873 -16.9926 -12.0539 -11.1608 5.5066 6.9466 14.5348 17.1807 17.9281 19.4349 22.8975 25.8870 37.9501 45.2510 45.3461 46.3506 55.5918 58.5301 65.1183 65.4915 70.7610 84.5860 94.5611 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 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 -305.2035 -20.8324 -16.1792 3.7356 4.3045 6.2344 7.4350 15.5616 20.4195 21.5753 22.5409 24.3884 26.9782 39.5364 45.7105 47.4434 48.8340 58.8373 61.4204 66.2069 66.8736 72.6326 85.4230 95.4881 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5724,2.6089,.0414;-5.4897,2.628,-.0266;-7.3434,2.8151,-.6938; -38.89374955 6.17793459 -45.07168414 -63.88655411 18.81486997 -77.61890794 38.72515839 2.00435353 2.017968 1.0 2.000000 0.017968 2.017550 1.0 2.000000 0.017550 -38.988980697 2.016334 1.0 2.000000 0.016334 2.015755 1.0 2.000000 0.015755 2.015688 1.0 2.000000 0.015688 2.015690 1.0 2.000000 0.015690 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 -306.6972 -25.4389 -16.6842 -12.3831 -11.2087 5.5414 6.9620 15.1956 17.0013 17.8947 18.3006 23.0702 25.3524 38.1743 44.1654 45.4994 46.4214 55.7553 59.7395 63.4634 66.9171 69.4984 85.0746 90.9036 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 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 -305.3053 -20.8443 -15.8031 3.5034 4.3041 6.2360 7.5380 16.2726 19.2897 21.2871 22.5274 24.5262 26.5108 39.7476 46.3123 46.7779 48.0883 58.9043 62.5043 64.8667 68.0766 71.4530 85.9922 91.8737 DOWN 0.0000000 0 1 2 C H H -0.169836 0.084921 0.084915 2.151910 -0.075916 -0.075994 0 1 2 C H H -0.021101 0.010554 0.010547 1.991163 0.004433 0.004405 0 1 2 C H H 6.1698 0.9151 0.9151 6.0000 1.0000 1.0000 -0.1698 0.0849 0.0849 3.9313 0.9892 0.9892 1.8834 0.9405 0.9405 2.0479 0.0487 0.0487 0.9417 0.9417 0 1 0 2 -38.989396393495 0.25043 -0.16731 0.08312 0.18090 -0.12065 0.06025 -0.64514 0.43111 -0.21404 0.23738 0.60338 MP2 RELAXED