Orca 5.0.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H O H H O H H 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 1 4 4 1 4 4 150.0685 AuxInfo=1/0/N:7,5,8,6,4,9,3,1,2;16;19/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1;;/rA:21OO1NC3C3C3C3C3C3HHHHHHOHHOHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s5;s6;s7;s8;s1;s3;;s16;s16;;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 649 RIJ-COSX (HFX calculated with COS-X)) on IntName NicotinicAcid_H2O_2b_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 84 Dim 481 ENuc 591.6882012673 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 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 125 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.765e-05 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.085 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 649 RIJ-COSX (HFX calculated with COS-X)) on IntName NicotinicAcid_H2O_2b_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 84 Dim 481 ENuc 590.0345420445 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 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 125 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.759e-05 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.062 sec 1 1 wB97X-D3 Opt Freq def2-TZVPP def2/J RIJCOSX TightSCF PAL8 defgrid3 TightOpt maxcore 4096 geom MaxIter 200 # MaxStep 0.1 Calc_Hess True chelpg grid 0.1 rmax 3.0 150.0685 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16.0335 16.4130 16.7127 16.7709 17.3561 17.6320 17.9244 18.2122 18.5118 18.7677 18.8244 19.3446 19.5358 19.8428 19.8826 20.0320 20.3188 20.5301 20.6097 21.4136 22.0755 22.1560 22.8365 23.1113 23.9333 24.0430 24.7968 25.0563 25.3516 25.4638 26.1348 26.6137 27.0614 27.2005 27.3235 28.3042 28.4142 28.8113 28.9579 29.2831 29.5705 30.0780 30.3068 30.5928 30.9841 31.6451 32.6761 32.8260 32.8855 33.1908 33.3865 33.6144 33.9093 34.2983 34.3255 34.7372 35.0987 35.7458 36.4228 36.5576 37.2691 37.5026 37.8881 37.9586 38.4861 38.5979 39.3339 39.4170 40.0353 40.3162 41.4962 41.5190 42.4697 42.6239 43.5644 44.2364 44.4215 44.8495 45.3574 45.3855 45.8204 46.3587 46.6702 46.7866 46.8811 47.2206 47.7712 48.1104 48.2225 48.7608 49.1811 49.5298 49.7082 50.1644 50.3785 50.4869 51.3062 52.2098 52.8014 53.2412 54.1195 54.6287 55.0450 55.1626 55.3829 56.6247 56.7108 57.5574 58.2280 59.1510 59.5756 60.2003 60.6535 60.9768 61.6502 61.7630 62.7582 63.2751 63.8816 64.0607 65.0456 65.2679 66.1714 67.3357 67.5439 68.7419 69.1092 69.4903 69.7163 70.6989 71.4608 71.6898 72.3813 72.5713 72.6803 73.6013 73.7716 74.3720 74.9897 75.3370 75.7996 75.9400 76.5988 76.7016 76.9782 77.2140 78.2017 78.2091 78.2556 79.0889 79.6727 79.8488 80.1847 80.2271 80.6260 81.1543 81.6056 81.6893 82.4442 82.7301 83.1188 83.1463 83.4541 83.5004 84.0476 84.4526 84.6119 85.1242 85.9727 86.1819 86.3005 86.6067 86.9558 87.1661 87.3380 87.4129 87.6316 87.7272 88.3034 88.3438 88.6202 89.2026 89.3403 89.4040 89.7964 89.9920 90.1395 90.6728 90.8841 90.9557 91.2293 91.9397 91.9709 92.3723 92.6168 92.8784 94.1697 94.4345 94.7014 94.8136 95.0195 95.2212 96.1160 96.4665 96.7977 97.4640 97.7311 98.0585 98.2484 98.4196 98.8848 99.3780 99.6299 100.3846 100.6252 101.2441 101.4320 101.6662 101.8588 102.5109 102.5510 102.6901 103.3573 103.4672 103.4995 104.1084 104.4487 104.9629 105.2480 105.9470 106.4009 106.8761 107.5503 107.7307 108.2014 108.3668 108.8631 109.3259 109.7052 109.7717 110.0797 110.1285 110.5113 111.0295 111.1839 111.9903 112.3367 113.2922 113.7199 113.9995 114.5458 114.7971 115.0988 115.7166 116.0656 116.5578 117.1890 117.2717 117.3849 117.8596 118.4655 119.4813 119.7503 121.8953 122.4315 122.8137 123.0139 123.9018 124.6076 124.7298 125.0765 127.1965 127.5857 128.5685 128.9078 129.8306 129.9511 130.1276 130.8634 130.9505 131.4334 131.6229 132.5980 133.3188 133.4818 133.6055 134.7747 135.6252 136.1144 136.8688 137.1585 137.7769 139.2286 139.5631 139.7963 140.5573 140.8388 141.7979 142.0170 142.1171 143.3999 144.5449 145.9233 146.4224 148.2320 148.5206 149.7992 150.8038 151.7803 152.8445 153.0744 153.8574 154.2076 155.5953 156.0641 158.6901 160.8692 161.9249 164.3469 165.3076 166.5842 166.6000 167.3413 170.7282 171.3531 172.0647 173.7568 174.5056 174.5260 174.7752 174.9652 176.4663 176.6167 177.0950 178.1365 178.7917 179.4763 180.2061 181.6580 181.8139 182.1296 182.6696 183.2367 184.0774 185.4585 185.7176 186.2010 188.0081 190.2709 190.6357 193.1158 196.6950 198.1684 198.7620 199.5152 201.1202 203.1323 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