Orca 5.0.4 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 O O O O O O O O O N N N C C C H H H H H 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/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 790 RIJ-COSX (HFX calculated with COS-X)) on IntName NG_neut_C08_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 535 ENuc 1128.5791139969 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 1.037e-04 Time for diagonalization 0.049 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.077 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 790 RIJ-COSX (HFX calculated with COS-X)) on IntName NG_neut_C08_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 535 ENuc 1128.0968123851 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 9.924e-05 Time for diagonalization 0.047 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.074 sec 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 1 1 1 1 1 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 TightOpt defgrid3 maxcore 4096 geom MaxIter 400 # Step qn # MaxStep 0.1 Calc_Hess true # Recalc_Hess 2 method Z_tol 1e-12 chelpg grid 0.1 rmax 3.0 elprop Dipole true Quadrupole true Polar 1 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 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154.3274 154.5187 155.2978 155.8350 156.5514 158.7227 161.1759 161.4572 164.3128 164.6813 164.9342 165.5577 165.8529 166.0621 167.2522 167.7131 168.9338 169.9257 170.5857 171.7106 171.8206 171.8463 171.9507 173.3110 173.9144 174.7247 175.5907 175.7620 175.7922 175.9258 176.1638 176.3854 177.3397 177.7202 178.1450 180.1054 180.3195 180.5939 181.1473 181.3351 181.7040 182.9525 184.0487 184.6804 185.6433 185.8099 186.3035 187.7898 188.0912 188.5128 189.1018 189.3467 189.4805 189.8863 189.9330 190.0280 191.1148 191.8166 191.8774 192.0731 192.1214 192.5925 195.0456 195.2123 195.4775 195.7271 195.9443 196.4645 200.2576 200.5496 200.8005 201.6213 202.1661 202.4793 205.9401 206.2555 206.5690 208.3755 208.5957 208.7554 211.5143 211.9328 213.2488 629.1599 636.7602 637.2874 880.6197 881.5497 881.9764 1198.9734 1199.4172 1199.7208 1200.3119 1201.2279 1201.5189 1203.6952 1205.8914 1208.6367 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H -0.175966 -0.157457 -0.170673 -0.291688 -0.240622 -0.299830 -0.276895 -0.244062 -0.246782 0.519709 0.518353 0.502437 0.029938 -0.081914 -0.076992 0.145162 0.137913 0.134618 0.133875 0.140876 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H 0.195281 0.192601 0.189629 0.009015 0.038863 -0.000378 0.014049 0.039453 0.031743 -0.138667 -0.143717 -0.141371 -0.193050 -0.104241 -0.096547 0.015129 0.032577 0.018297 0.030634 0.010702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H 8.1760 8.1575 8.1707 8.2917 8.2406 8.2998 8.2769 8.2441 8.2468 6.4803 6.4816 6.4976 5.9701 6.0819 6.0770 0.8548 0.8621 0.8654 0.8661 0.8591 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1760 -0.1575 -0.1707 -0.2917 -0.2406 -0.2998 -0.2769 -0.2441 -0.2468 0.5197 0.5184 0.5024 0.0299 -0.0819 -0.0770 0.1452 0.1379 0.1346 0.1339 0.1409 2.0454 2.0659 2.0584 2.0036 2.0840 1.9907 2.0294 2.0778 2.0732 4.5420 4.5287 4.5616 3.8869 3.9704 3.9472 1.0180 0.9978 1.0035 0.9971 1.0168 2.0454 2.0659 2.0584 2.0036 2.0840 1.9907 2.0294 2.0778 2.0732 4.5420 4.5287 4.5616 3.8869 3.9704 3.9472 1.0180 0.9978 1.0035 0.9971 1.0168 -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 0.9839 0.9356 0.9846 0.9387 0.9781 0.9575 0.1846 1.6925 1.8312 0.1844 1.6784 0.1846 1.7292 1.8206 1.8198 0.9441 0.9322 0.9806 0.9592 1.0040 0.9780 0.9885 0 9 0 12 1 10 1 13 2 11 2 14 3 4 3 9 4 9 5 7 5 10 6 8 6 11 7 10 8 11 12 13 12 14 12 15 13 16 13 17 14 18 14 19 -0.033113002 -958.775456405764 -3.37071 2.47512 -0.89559 5.93268 -4.40158 1.53110 4.14984 -3.13130 1.01854 1275.62596 -1342.77934 -0.58630 -0.65315 .47922 1242.04999 -1308.52788 0.57649 0.07921 0.81326 675.89240 -743.18522 0.56 -0.75 -0.33 883.67457 -890.78784 9 3 0 -568.72275 570.63038 1 0 0 -261.71093 266.85439 4 8 9 2.04543 5.19907 298.15 1.00 227.09 -958.77545641 0.12829314 0.01096464 0.00141627 0.00141627 -958.63336608 0.01379718 0.12829314 0.14209032 -958.63336608 0.00094421 -958.63242187