Orca 5.0.2 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 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 374.2384999999997 AuxInfo=1/0/N:25,29,28,27,26,10,18,9,23,16,17,22,12,14,11,8,21,24,20,13,19,15,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:55OOOOO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s1s13;s12;s11;s14;s2s15;s3s16s19;s5s17;s6s7;s18;s4s21s23;s22;s1;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s6;/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 1707 RIJ-COSX (HFX calculated with COS-X)) on IntName COLCHICINE_1 HFTyp RHF Charge 1 Mult 1 NEL 212 Dim 1263 ENuc 2971.9019184350 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 4.164e-06 Time for diagonalization 0.341 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.584 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 1707 RIJ-COSX (HFX calculated with COS-X)) on IntName COLCHICINE_1 HFTyp RHF Charge 1 Mult 1 NEL 212 Dim 1263 ENuc 2992.2359642869 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 3.857e-06 Time for diagonalization 0.221 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.261 sec Total time needed 0.512 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 374.2384999999997 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139.2748 139.4375 139.8255 139.9987 140.1993 140.3429 140.3983 140.6892 140.8102 141.4639 141.5161 141.7876 141.9213 142.1716 142.1959 142.2667 142.4464 142.7914 142.8844 142.9760 143.3216 143.4565 143.5321 143.7866 143.9482 144.1890 144.5054 144.8822 144.9649 145.1379 145.3190 145.4530 145.6151 145.9120 146.2191 146.2652 146.3871 146.6400 146.9244 147.1836 147.3524 147.5267 147.8060 148.1578 148.2963 148.4409 148.6564 148.8665 149.0005 149.5859 149.6903 149.8096 149.9602 150.2378 150.5113 150.7546 151.0356 151.1264 151.4546 151.5944 151.6821 151.8731 152.1347 152.4126 152.5968 152.6408 152.8774 152.9643 153.0184 153.5409 153.7142 153.8824 153.9979 154.2227 154.4131 154.7740 155.2024 155.5654 156.2415 156.3673 157.3286 157.5917 157.9290 158.3221 159.2839 159.7070 160.3313 160.9859 161.3559 161.4462 162.3139 162.5815 163.6592 164.2493 164.4530 164.6317 165.1605 165.3238 166.2855 166.5664 167.1974 167.6457 168.3739 168.9702 169.0746 170.7345 171.6556 172.7927 173.4302 173.6529 173.9201 175.1394 176.3037 176.9773 177.5486 178.2983 178.4072 179.7066 180.0483 182.0887 182.2712 183.3453 183.4069 183.4796 185.5400 185.7375 186.2970 187.0825 187.2510 187.5928 187.7168 188.0158 188.3819 188.7400 190.4016 191.0554 192.0687 192.8093 193.6758 194.6967 195.2406 198.6108 199.3563 199.7842 201.0653 201.7112 202.2007 203.5508 203.7362 204.9382 205.0403 617.5000 621.6763 625.6985 627.2778 628.6231 629.9176 631.7142 631.8813 633.8756 634.0665 634.6512 634.9495 639.9613 640.3595 641.6038 642.0147 642.3434 642.5815 643.0761 643.3736 645.6481 653.5228 901.2685 1196.6709 1197.1354 1206.5865 1207.5341 1209.2392 1212.0863 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 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301219 -0.360806 -0.286415 -0.250594 -0.354473 -0.188464 -0.158779 0.362907 -0.243079 -0.114678 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