Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 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 58 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 1.893e-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 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 58 ENuc 6.2115393965 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 1.973e-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 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 cc-pVtz cc-pVtz/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:-6.5589,2.6187,.0064;-5.4921,2.6227,-.0076;-7.3545,2.8106,-.6778; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5649,2.6151,.0194;-5.4992,2.6256,-.0179;-7.3414,2.8113,-.6805; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6127,.0281;-5.5012,2.6271,-.0234;-7.3367,2.8122,-.6837; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.029;-5.5005,2.6271,-.0235;-7.3374,2.8125,-.6845; 0.23880 -0.15859 0.08021 0.17250 -0.11448 0.05802 -0.61520 0.40868 -0.20652 0.22902 0.58212 0.23880 -0.15870 0.08010 0.17250 -0.11456 0.05795 -0.61520 0.40896 -0.20624 0.22871 0.58133 MP2 UNRELAXED -39.068632573906 -39.068920122428 -39.069103317904 -39.069152032938 -39.069154872701 0 1 2 C H H 0.234056 -0.119558 -0.114498 1.813278 0.095203 0.091519 0 1 2 C H H 0.232765 -0.118904 -0.113862 1.810781 0.096429 0.092790 0 1 2 C H H 0.227556 -0.116373 -0.111183 1.786432 0.108358 0.105210 0 1 2 C H H 0.237602 -0.118794 -0.118808 1.809210 0.095388 0.095402 0 1 2 C H H 0.236462 -0.118223 -0.118238 1.806826 0.096580 0.096594 0 1 2 C H H 6.3161 0.8402 0.8437 6.0000 1.0000 1.0000 -0.3161 0.1598 0.1563 3.8351 0.9855 0.9866 1.9270 0.9761 0.9769 1.9081 0.0095 0.0098 0.9631 0.9639 0 1 0 2 0 1 2 C H H 6.3162 0.8401 0.8436 6.0000 1.0000 1.0000 -0.3162 0.1599 0.1564 3.9200 0.9953 0.9964 1.8580 0.9408 0.9413 2.0620 0.0545 0.0551 0.9288 0.9292 0 1 0 2 0 1 2 C H H 6.3474 0.8246 0.8279 6.0000 1.0000 1.0000 -0.3474 0.1754 0.1721 3.8865 0.9921 0.9931 1.8575 0.9434 0.9441 2.0290 0.0486 0.0490 0.9284 0.9291 0 1 0 2 0 1 2 C H H 6.3048 0.8474 0.8478 6.0000 1.0000 1.0000 -0.3048 0.1526 0.1522 3.8368 0.9856 0.9856 1.9356 0.9771 0.9772 1.9012 0.0084 0.0084 0.9678 0.9678 0 1 0 2 0 1 2 C H H 6.3049 0.8474 0.8477 6.0000 1.0000 1.0000 -0.3049 0.1526 0.1523 3.9202 0.9957 0.9957 1.8664 0.9418 0.9419 2.0537 0.0538 0.0538 0.9332 0.9332 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.316110 0.159839 0.156271 2.132979 -0.065499 -0.067480 0.0000000 0 1 2 C H H -0.316240 0.159877 0.156363 2.127998 -0.063034 -0.064964 0.0000000 0 1 2 C H H -0.347436 0.175351 0.172085 2.055348 -0.027197 -0.028151 -0.0000000 2.0000000 0 1 2 C H H -0.304792 0.152583 0.152210 2.118476 -0.059347 -0.059129 -0.0000000 0 1 2 C H H -0.304888 0.152628 0.152260 2.113766 -0.056991 -0.056774 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -306.4579 -25.8177 -16.9819 -12.0257 -11.1003 4.2752 5.6301 10.3730 11.6785 11.8014 12.0352 16.3136 18.5337 19.3173 21.6458 21.7642 26.0885 29.0763 30.8231 34.3856 36.6362 37.5235 41.1942 49.8251 63.3039 63.8678 64.1100 67.0493 76.3248 77.9243 78.7583 79.1391 83.0665 84.5403 85.5333 86.3224 87.9634 89.0315 90.9811 96.6601 99.9081 104.9159 105.0744 106.5231 109.1617 113.0668 114.7488 115.4089 115.7885 131.3337 138.9100 141.1255 146.2638 149.0467 152.1908 157.2975 168.8640 311.9361 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.1842 -21.0953 -16.2042 3.2505 3.7007 4.7594 5.9224 11.3162 12.2862 15.6826 15.6886 17.3971 19.7389 20.7425 24.6000 24.8249 26.3686 30.1316 31.4860 35.5401 37.6443 38.1626 41.6755 50.9538 64.4509 66.2196 66.4348 68.3142 77.3691 79.2335 80.8145 81.2698 84.0699 86.2114 86.9148 87.7952 91.1814 91.8410 92.4631 97.1101 100.2350 105.3704 105.6552 106.8675 109.5705 113.2225 114.9373 115.5494 115.8907 131.7330 139.2428 141.7707 146.8597 149.4185 152.7476 157.6841 169.2281 312.8059 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5676,2.6124,.0289;-5.5003,2.6271,-.0233;-7.3377,2.8125,-.6846; -38.93713345 6.17793459 -45.11506804 -63.95920636 18.84413832 -77.84466102 38.90752756 2.00076093 2.018149 1.0 2.000000 0.018149 2.017251 1.0 2.000000 0.017251 -39.068920122 2.016267 1.0 2.000000 0.016267 2.015846 1.0 2.000000 0.015846 2.015856 1.0 2.000000 0.015856 2.015871 1.0 2.000000 0.015871 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -306.4721 -25.8868 -16.8811 -12.3015 -11.1322 4.3040 5.7134 10.6912 11.1733 11.7827 12.1894 16.5923 18.3824 19.4485 21.4055 21.6065 26.9447 29.1126 31.3588 33.4209 35.8613 38.2938 41.0885 49.8385 63.3346 63.8247 64.4233 66.5151 76.4519 78.2570 78.4325 78.8594 83.6717 84.1839 85.4291 87.3118 87.9231 89.1692 91.1776 97.6652 99.2899 103.4268 106.5487 108.4882 108.9223 113.2822 114.6318 115.2067 116.7906 132.6939 140.2056 142.3471 143.6012 148.4943 151.0355 159.3462 164.3507 315.4009 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.1917 -21.2353 -16.0450 3.1207 3.6993 4.7491 6.0297 11.7577 11.7688 15.6623 15.6844 17.6401 19.6415 20.8873 24.2837 24.6326 27.1802 30.2863 32.0640 34.5721 36.8830 38.9494 41.6037 50.8830 64.8530 65.5267 66.4659 68.4956 77.4663 79.7557 80.2293 80.9152 84.5927 85.9891 86.8497 88.8002 91.0979 91.9039 92.8005 98.1410 99.5389 104.0947 106.9246 108.8257 109.4108 113.4040 114.8315 115.4130 116.9299 133.1171 140.5441 143.0118 144.2358 148.9157 151.5285 159.7649 164.7534 316.2693 DOWN -0.0000000 0 1 2 C H H -0.337620 0.168950 0.168670 2.045481 -0.022819 -0.022662 0 1 2 C H H 0.231251 -0.115621 -0.115630 1.783821 0.108086 0.108093 0 1 2 C H H 6.3376 0.8310 0.8313 6.0000 1.0000 1.0000 -0.3376 0.1690 0.1687 3.8869 0.9924 0.9923 1.8646 0.9438 0.9437 2.0223 0.0486 0.0486 0.9323 0.9322 0 1 0 2 -39.069155552740 0.23880 -0.15459 0.08421 0.17250 -0.11159 0.06091 -0.61520 0.39841 -0.21679 0.24041 0.61108 MP2 RELAXED