Orca 3.0.3 RELEASE 1 2 42s17p3d2f 6s3p2d 6s5p3d2f 4s3p2d 0 1 S H 1 2 32.065 AuxInfo=1/0/N:1/CRV:1.1/rA:2nS1H/rB:s1;/rC:;1.31,0,0; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName opt_SH HFTyp RHF Charge -1 Mult 1 NEL 18 Dim 73 ENuc 6.4632330785 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 1000 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 2.739e-04 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.008 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName opt_SH HFTyp RHF Charge -1 Mult 1 NEL 18 Dim 73 ENuc 6.2741481821 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 1000 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 3.095e-04 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.008 sec 16 1 32.065 AuxInfo=1/0/N:1/CRV:1.1/rA:2nS1H/rB:s1;/rC:;1.31,0,0; -1 1 B3LYP/G aug-cc-pvtz Opt Freq pal nprocs 4 scf Maxiter 1000 32.065 AuxInfo=1/0/N:1/CRV:1.1/rA:2nS1H/rB:s1;/rC:-.0129,0,0;1.3229,0,0; 32.065 AuxInfo=1/0/N:1/CRV:1.1/rA:2nS1H/rB:s1;/rC:-.0191,0,0;1.3291,0,0; 32.065 AuxInfo=1/0/N:1/CRV:1.1/rA:2nS1H/rB:s1;/rC:-.0197,0,0;1.3297,0,0; -398.866286195501 -398.866964728650 -398.867054037098 -398.867055158117 0 1 S H 0.121964 -1.121964 0 1 S H 16.9883 1.0117 16.0000 1.0000 -0.9883 -0.0117 1.1949 1.1949 1.1949 1.1949 -0.0000 0.0000 1.1949 0 1 -1.0000000 0 1 S H -0.988256 -0.011744 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 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2411.0363 -208.3168 -152.9244 -152.7588 -152.7588 -11.7689 -3.6266 0.1066 0.1066 3.3614 5.1881 5.4038 5.4038 6.5675 7.6586 9.2992 9.2992 10.3036 10.3575 11.4148 12.6187 12.6187 13.6140 16.4336 17.6580 17.6580 17.8779 20.9889 20.9889 22.0293 22.0331 24.3716 24.4811 24.9591 25.6982 25.6982 26.3406 26.3406 29.8017 31.3305 31.7040 31.7040 32.3294 32.4041 42.2001 45.3498 45.3498 46.2145 54.6226 54.6226 54.7839 54.8169 57.9343 62.7983 62.7983 63.5239 63.5250 63.9662 63.9662 66.7743 70.6659 70.6659 78.4899 89.7784 106.4179 106.4645 117.1608 117.1608 119.9321 119.9321 124.4826 133.6666 179.9254 0.00 0.00 0.00 0.00 0.00 2622.22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.031426 0.000000 0.000000 -0.999506 0.000000 0.000000 5 2622.22 66.650777 8.163993 0.000000 0.000000 32.065 AuxInfo=1/0/N:1/CRV:1.1/rA:2nS1H/rB:s1;/rC:-.0197,0,0;1.3297,0,0; -398.86628620 6.46323308 -405.32951927 -568.29592086 162.96640158 -796.58663334 397.72034714 2.00288127 8.999999086835 8.999999086835 17.999998173669 -20.244893421837 -0.886363631596 -21.131257053433 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 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2411.1282 -208.3805 -152.9948 -152.8219 -152.8219 -11.6279 -3.5737 0.1024 0.1024 3.3552 5.1902 5.4037 5.4037 6.5011 7.5362 9.2624 9.2624 10.3135 10.3608 11.3654 12.6037 12.6037 13.4762 16.4012 17.6390 17.6390 17.9589 21.0615 21.0615 22.0349 22.0382 24.2931 24.3980 24.7285 25.6991 25.6991 26.2391 26.2391 29.5422 31.0003 31.5654 31.5654 32.1354 32.1971 42.1570 44.8223 44.8223 46.0332 54.7279 54.7526 54.7526 54.7740 57.8453 62.8273 62.8273 63.5661 63.5906 63.9581 63.9581 66.1671 69.9225 69.9225 77.5061 89.8995 106.1264 106.2102 116.0504 116.0504 119.2047 119.2047 122.8424 132.4981 173.9475 -1.0000000 0 1 S H -0.959794 -0.040206 0 1 S H 0.060625 -1.060625 0 1 S H 16.9598 1.0402 16.0000 1.0000 -0.9598 -0.0402 1.2035 1.2035 1.2035 1.2035 -0.0000 0.0000 1.2035 0 1 -398.867055160572 1.22865 -1.10183 0.12682 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.12682 0.32234 298.15 1.00 33.07 -398.86705516 0.00597386 0.00000004 0.00094418 0.00141627 -398.85872081 0.00236049 0.00597386 0.00833435 -398.85872081 0.00094421 -398.85777660 0.00000000 0.00000004 0.00320295 0.01730399 0.02050698 -398.85777660 -0.02050698 -398.87828358 -0.01122842