Orca 5.0.4 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 N O O H H O H H 1 2 2 3 3 2 3 3 62.0049 AuxInfo=1/0/N:1,2;3;6/CRV:1.1,2.1;;/rA:8nN1O1OHHOHH/rB:s1;;s3;s3;;s6;s6;/rC:-4.4058,.0845,.8264;-3.2235,-.0682,.5792;-6.1812,.4684,-.0326;-6.7385,1.2065,-.3246;-6.8464,-.2561,.019;-8.2282,-1.3488,.0398;-9.146,-1.3148,.3599;-8.0919,-2.3006,-.1124; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 240 RIJ-COSX (HFX calculated with COS-X)) on IntName NO_2_a_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 34 Dim 180 ENuc 109.2686660039 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 1.488e-03 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.008 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 240 RIJ-COSX (HFX calculated with COS-X)) on IntName NO_2_a_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 34 Dim 180 ENuc 118.4926796758 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 7.134e-04 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.008 sec 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 VeryTightOpt defgrid3 maxcore 4096 geom MaxIter 400 # MaxStep 0.1 Calc_Hess true # Recalc_Hess 2 method Z_tol 1e-10 chelpg grid 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113.6843 115.2227 116.1777 120.3875 121.8516 122.9464 123.6321 123.8168 124.5198 127.0594 128.7599 128.8546 129.8686 132.5035 132.6829 133.1101 135.1595 137.7546 149.0845 149.2259 149.9563 155.6946 158.7954 162.4064 163.1067 165.2726 169.2969 171.2295 171.3501 173.1305 173.3385 174.4910 175.7550 176.0463 177.8156 178.3050 179.9568 180.9504 182.6093 185.3285 185.4034 185.7966 185.9169 187.9276 190.6288 193.6415 195.5771 197.8913 201.0743 201.6540 205.1980 207.5681 860.5970 1182.5648 1184.8539 1191.5939 1.0000000 0 1 2 3 4 5 6 7 N O O H H O H H 0.500391 0.212640 -0.394656 0.272376 0.291341 -0.414704 0.263640 0.268973 0 1 2 3 4 5 6 7 N O O H H O H H 0.254693 0.430432 0.369962 -0.094237 -0.176837 0.402351 -0.094987 -0.091375 0 1 2 3 4 5 6 7 N O O H H O H H 6.4996 7.7874 8.3947 0.7276 0.7087 8.4147 0.7364 0.7310 7.0000 8.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.5004 0.2126 -0.3947 0.2724 0.2913 -0.4147 0.2636 0.2690 2.8159 2.5761 2.1671 0.9841 1.0454 2.1258 0.9944 0.9909 2.8159 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