Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.530000 ScalDFX 0.470000 ScalDFC 0.730000 ScalLDAC 0.730000 Perturbative correction 0.270000 Density functional embedding theory OFF NL short-range parameter 7.800000 RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 87 ENuc 2.8334825380 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 3.707e-04 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 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 SP B2PLYP def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.42664384 2.83348254 -41.26012638 -56.65164633 15.39151995 -76.75042468 38.32378083 2.00268405 3.999996401203 2.999999157737 6.999995558941 -2.546589597167 -0.143633536582 -2.690223133749 0.755067 0.5 0.750000 0.005067 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -291.6719 -20.2984 -10.5334 -8.9284 -1.9636 1.9103 4.5982 4.6661 5.1926 6.8686 10.8583 13.0664 13.2192 14.3666 14.4343 19.4624 21.3983 21.8997 22.1802 22.4446 22.7414 26.5653 32.3126 45.7556 45.7975 47.7466 47.7680 48.2559 48.4297 51.5439 52.0172 52.1663 54.4203 55.4885 55.6050 64.4408 65.4096 65.4438 67.6049 67.7327 72.9603 75.7284 76.1484 88.3417 93.5562 93.5726 103.2819 130.5051 130.5285 133.0091 133.0278 136.8722 136.9307 147.8568 149.2955 149.3622 158.0188 158.1478 162.2962 162.4020 162.8675 162.9309 162.9644 164.1521 164.3315 167.3255 167.3296 172.4247 180.5290 180.6330 191.1399 199.8653 199.9074 204.5985 204.6961 206.5322 219.7548 220.2674 220.2765 232.7134 232.8386 259.1942 264.3072 264.4449 321.9627 758.2037 4010.2164 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -291.1906 -18.6348 -9.8022 -1.5592 -0.3750 2.0239 4.7258 5.3109 5.8689 7.0783 11.2112 13.2245 13.7850 15.1854 15.2039 19.7055 21.6119 22.1767 22.5802 22.9508 23.9246 26.6786 32.5451 46.2651 46.2826 48.4966 48.6565 48.6812 49.4459 52.0602 53.4804 53.6159 55.0111 55.5506 56.3824 64.8375 65.6811 65.8216 67.5601 67.9077 73.0437 76.3285 77.4501 88.4614 93.6525 94.4623 103.5813 131.2568 131.2637 134.1975 134.2027 137.4520 137.4736 148.1730 149.3752 150.3622 158.0456 159.0335 162.8473 163.3115 163.7858 164.4655 164.4800 165.7144 165.7527 167.4793 167.4812 172.7245 180.7159 181.7701 191.9038 200.1779 200.1796 204.5130 204.8378 206.6630 219.8412 220.2193 220.2367 232.6245 232.8862 259.2075 264.2996 264.9319 322.0972 758.7061 4010.3512 DOWN -0.0000000 1.0000000 0 1 C H -0.037740 0.037740 1.028151 -0.028151 0 1 C H 0.242169 -0.242169 0.907469 0.092531 0 1 C H 6.0377 0.9623 6.0000 1.0000 -0.0377 0.0377 1.9052 0.9279 0.9258 0.9258 0.9793 0.0021 0.9258 0 1 -38.468495027 -38.468495027387 -0.96988 0.36568 -0.60420 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.60420 1.53576