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 0.000 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 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 6.1558132419 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 2.054e-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 CCSD(T) NUMGRAD 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/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5592,2.6185,.0073;-5.4829,2.6219,-.0048;-7.3635,2.8116,-.6815; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5684,2.613,.0269;-5.4878,2.6257,-.0183;-7.3493,2.8133,-.6876; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5684,2.6122,.0296;-5.4901,2.6262,-.0203;-7.3471,2.8135,-.6883; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.568,2.6122,.0298;-5.4909,2.6263,-.0205;-7.3468,2.8136,-.6884; 0.23964 -0.15957 0.08007 0.17308 -0.11515 0.05793 -0.61727 0.41113 -0.20614 0.22861 0.58108 -39.077508099974 -39.077701733014 -39.077908866012 -39.077919775801 -39.077920767471 0 1 2 C H H 0.234056 -0.119558 -0.114498 1.813278 0.095203 0.091519 0 1 2 C H H 0.226345 -0.115772 -0.110573 1.782101 0.110515 0.107384 0 1 2 C H H 0.227538 -0.113749 -0.113789 1.817352 0.091309 0.091339 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 6.3507 0.8232 0.8261 6.0000 1.0000 1.0000 -0.3507 0.1768 0.1739 3.9114 0.9939 0.9946 1.8180 0.9238 0.9237 2.0934 0.0702 0.0709 0.9090 0.9090 0 1 0 2 0 1 2 C H H 6.3009 0.8494 0.8497 6.0000 1.0000 1.0000 -0.3009 0.1506 0.1503 3.8370 0.9862 0.9862 1.9354 0.9776 0.9777 1.9016 0.0086 0.0086 0.9677 0.9677 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 -0.350687 0.176787 0.173900 2.046911 -0.022915 -0.023996 -0.0000000 2.0000000 0 1 2 C H H -0.300901 0.150624 0.150277 2.121294 -0.060756 -0.060538 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:-6.568,2.6122,.0298;-5.4909,2.6263,-.0204;-7.3468,2.8135,-.6884; -38.93713345 6.17793459 -45.11506804 -63.95920636 18.84413832 -77.84466102 38.90752756 2.00076093 2.018149 1.0 2.000000 0.018149 -38.937133199 -0.136981297 -39.074114495 0.010034141 UHF -0.003393605 2.017698 1.0 2.000000 0.017698 -38.937354771 -0.136949360 -39.074304130 0.010013388 UHF -0.003397603 2.016476 1.0 2.000000 0.016476 -38.937713881 -0.136798825 -39.074512706 0.009915889 UHF -0.003396160 2.016298 1.0 2.000000 0.016298 -38.937767807 -0.136759284 -39.074527090 0.009889715 UHF -0.003392686 2.016273 1.0 2.000000 0.016273 -38.937781799 -0.136747875 -39.074529675 0.009881637 UHF -0.003391093 2.016273 1.0 2.000000 0.016273 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 -306.5274 -25.8093 -16.7901 -12.2787 -11.1334 4.2768 5.6944 10.6630 11.2154 11.7852 12.1792 16.4886 18.2642 19.3974 21.4008 21.5995 26.7782 29.0363 31.2445 33.4826 35.8468 38.1737 40.9976 49.4206 63.3092 63.8511 64.6641 66.6195 76.4935 78.2581 78.2965 78.8544 83.4679 84.0443 85.4320 87.3548 87.9019 89.2192 91.2247 97.2478 98.9046 103.3309 106.2308 108.0081 108.4887 113.0271 114.3940 114.9164 116.3831 131.9031 139.2489 141.4021 143.1433 147.3756 150.3014 158.9886 163.7070 310.7363 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 -305.2433 -21.1352 -15.9594 3.1167 3.7007 4.7345 6.0191 11.7030 11.8110 15.6736 15.6982 17.5353 19.5176 20.8234 24.2657 24.6143 27.0147 30.2132 31.9502 34.6442 36.8750 38.8246 41.5070 50.4623 65.0865 65.6440 66.4458 68.4988 77.4951 79.6097 80.2293 80.9129 84.3950 85.8206 86.8333 88.8488 91.0938 91.9885 92.8538 97.7341 99.1584 104.0086 106.6071 108.3455 108.9742 113.1372 114.5808 115.1144 116.5052 132.3148 139.5823 142.0592 143.7743 147.8057 150.7883 159.4027 164.1112 311.6085 DOWN -38.937782857 -0.136747899 -39.074530756 0.009881867 UHF -0.003391085 -0.0000000 0 1 2 C H H -0.338169 0.168909 0.169260 2.038379 -0.019192 -0.019187 0 1 2 C H H 0.219643 -0.109824 -0.109819 1.786614 0.106687 0.106698 0 1 2 C H H 6.3382 0.8311 0.8307 6.0000 1.0000 1.0000 -0.3382 0.1689 0.1693 3.9101 0.9947 0.9942 1.8232 0.9238 0.9234 2.0869 0.0709 0.0709 0.9118 0.9114 0 1 0 2 -39.077921840975 0.23964 -0.15411 0.08552 0.17308 -0.11129 0.06180 -0.61727 0.39695 -0.22031 0.24428 0.62090 MDCI