Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H O C H H H H O C C H H H H C H H O H H 1 1 2 2 2 3 1 2 2 2 2 3 1 1 2 2 2 2 1 2 2 3 2 2 120.0624 AuxInfo=1/0/N:2,7,1,6;14,19,13,12;22/E:2*(1,2);/CRV:3.3;3.3,4.1;/rA:24C3CHHHOCHHHHO1C3CHHHHCHHOHH/rB:s1;s2;s2;s2;s1;s1;s7;s7;s7;s6;;s12;s13;s14;s14;s14;;s13s18;s19;s19;;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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 606 RIJ-COSX (HFX calculated with COS-X)) on IntName ACE-H_W_1_A_1_a2b_TSOptFreq HFTyp RHF Charge 1 Mult 1 NEL 74 Dim 489 ENuc 477.6534624515 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 2.046e-04 Time for diagonalization 0.036 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 0.057 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 606 RIJ-COSX (HFX calculated with COS-X)) on IntName ACE-H_W_1_A_1_a2b_TSOptFreq HFTyp RHF Charge 1 Mult 1 NEL 74 Dim 489 ENuc 477.6521149941 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 2.046e-04 Time for diagonalization 0.036 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.056 sec 6 6 1 1 1 8 6 1 1 1 1 8 6 6 1 1 1 1 6 1 1 8 1 1 120.0624 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153.1158 153.6796 154.2116 154.9246 156.6891 159.9354 163.1203 164.7533 166.2679 168.3834 170.6054 172.0114 173.5314 174.2403 175.4556 176.8265 178.0357 178.7512 179.1592 179.8198 181.6525 182.9685 183.1724 184.2478 184.6089 186.5653 186.7732 192.1755 193.2328 194.9631 199.8262 200.4699 201.5144 203.0722 207.7734 622.8828 623.3384 638.5183 638.8538 644.8949 645.4093 1188.2716 1196.5968 1197.1346 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H O C H H H H O C C H H H H C H H O H H 0.317376 -0.238639 0.158854 0.127821 0.150522 -0.131137 -0.210695 0.139748 0.140039 0.137727 0.297054 -0.420116 0.253846 -0.219932 0.111517 0.113981 0.111669 0.123049 -0.229905 0.115454 0.096287 -0.443355 0.251871 0.246964 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C H H H O C H H H H O C C H H H H C H H O H H -0.062689 0.057568 0.049376 0.037027 0.048773 0.526693 0.067788 0.055721 0.055674 0.040322 -0.092745 0.104644 -0.240946 0.033775 0.034055 0.036136 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