Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 7s7p6d2f1g 5s3p2d1f 3s2p1d 5s3p2d1f 6s4p3d2f1g 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 55 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 1 1 1 1 1 1 1 2 2 2 1 1 2 2 3 3 3 3 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 2 4 1 Ag ECP Def2-ECP 56 Ag 1 1 Ag ECP Def2-ECP 56 Ag 1 440.0898999999999 AuxInfo=1/0/N:37,41,48,52,26,30,34,7,45,21,12,36,47,24,4,11,2,3,5,1,6,15,16,17,18,19;57/E:(1,2)(3,4)(5,6);/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24-1,25.1;/rA:57C3C3C3CCCCHHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAg/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s4;s2;s11;s12;s12;s11;s3;s5;s1;s6;s19;s6;s21;s21;s12;s24;s24;s26;s26;s26;s24;s30;s30;s30;s7;s34;s34;s36;s37;s37;s37;s36;s41;s41;s41;s21;s45;s45;s47;s48;s48;s48;s47;s52;s52;s52;s15;s5s17s34s36s45s47;/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 1693 RIJ-COSX (HFX calculated with COS-X)) on IntName Humulone_transKeto_Neutral_Iso1_79 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3161.9562109908 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 off 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 TolErr 5.000e-07 Smallest eigenvalue 1.003e-05 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.470 sec Total time needed 0.672 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 1693 RIJ-COSX (HFX calculated with COS-X)) on IntName Humulone_transKeto_Neutral_Iso1_79 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3055.1379578746 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 off 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 TolErr 5.000e-07 Smallest eigenvalue 1.111e-05 Time for diagonalization 0.222 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.329 sec Total time needed 0.556 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP TightSCF defgrid3 CHELPG maxcore 8192 pal nprocs 8 chelpg grid 0.1 rmax 3.0 440.0898999999999 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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 55 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 0.112897 -0.266982 0.174924 0.142669 -0.032064 0.612968 -0.193269 0.138091 0.133056 0.132041 0.290193 -0.152377 0.115145 0.134153 -0.227717 -0.403280 -0.286543 -0.344370 -0.343288 0.216898 -0.293250 0.107264 0.134417 -0.005005 0.045363 -0.248806 0.100874 0.068455 0.096812 -0.262504 0.093443 0.091255 0.100389 -0.217267 0.188412 0.095755 -0.223429 0.136641 0.102175 0.104870 -0.196990 0.094366 0.129743 0.097251 -0.181679 0.192956 0.056880 -0.210566 0.105308 0.135505 0.091038 -0.189877 0.126353 0.095263 0.102380 0.237318 0.145744 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 55 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag -0.258889 -0.138163 -0.233032 -0.051671 -0.219042 -0.259430 0.011743 0.038517 0.049600 0.078311 -0.108837 0.010833 0.044230 0.039525 0.449099 0.170540 0.203477 0.168353 0.335541 -0.125619 0.004257 0.032409 0.052063 -0.099485 0.021126 0.012685 0.023408 0.005664 0.018481 0.022012 0.020069 0.018290 0.019403 -0.012761 0.040687 -0.099930 0.039359 0.039572 0.031988 0.027478 0.035516 0.028836 0.039932 0.028048 -0.012420 0.051645 -0.096263 0.037764 0.031451 0.040518 0.022178 0.038499 0.038330 0.027859 0.031849 -0.154395 0.388792 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 55 56 C C C C C C C H H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag 5.8871 6.2670 5.8251 5.8573 6.0321 5.3870 6.1933 0.8619 0.8669 0.8680 5.7098 6.1524 0.8849 0.8658 8.2277 8.4033 8.2865 8.3444 8.3433 0.7831 6.2932 0.8927 0.8656 6.0050 0.9546 6.2488 0.8991 0.9315 0.9032 6.2625 0.9066 0.9087 0.8996 6.2173 0.8116 5.9042 6.2234 0.8634 0.8978 0.8951 6.1970 0.9056 0.8703 0.9027 6.1817 0.8070 5.9431 6.2106 0.8947 0.8645 0.9090 6.1899 0.8736 0.9047 0.8976 0.7627 18.8543 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 0.1129 -0.2670 0.1749 0.1427 -0.0321 0.6130 -0.1933 0.1381 0.1331 0.1320 0.2902 -0.1524 0.1151 0.1342 -0.2277 -0.4033 -0.2865 -0.3444 -0.3433 0.2169 -0.2932 0.1073 0.1344 -0.0050 0.0454 -0.2488 0.1009 0.0685 0.0968 -0.2625 0.0934 0.0913 0.1004 -0.2173 0.1884 0.0958 -0.2234 0.1366 0.1022 0.1049 -0.1970 0.0944 0.1297 0.0973 -0.1817 0.1930 0.0569 -0.2106 0.1053 0.1355 0.0910 -0.1899 0.1264 0.0953 0.1024 0.2373 0.1457 4.0697 3.3907 4.0667 3.6443 3.8945 3.5508 4.0139 1.0025 1.0156 1.0039 3.8700 3.8110 1.0252 1.0216 2.3392 2.0962 2.1173 2.1195 2.1344 1.0587 3.8923 1.0102 1.0179 3.8748 1.0179 3.9131 1.0101 1.0102 1.0059 3.9513 1.0042 1.0066 1.0043 3.7794 1.0239 3.7008 3.9372 0.9950 1.0089 1.0102 3.9270 1.0083 0.9965 1.0050 3.6666 1.0347 3.7566 3.9346 1.0057 0.9968 1.0044 3.9341 0.9983 1.0040 1.0091 1.0950 1.6358 4.0697 3.3907 4.0667 3.6443 3.8945 3.5508 4.0139 1.0025 1.0156 1.0039 3.8700 3.8110 1.0252 1.0216 2.3392 2.0962 2.1173 2.1195 2.1344 1.0587 3.8923 1.0102 1.0179 3.8748 1.0179 3.9131 1.0101 1.0102 1.0059 3.9513 1.0042 1.0066 1.0043 3.7794 1.0239 3.7008 3.9372 0.9950 1.0089 1.0102 3.9270 1.0083 0.9965 1.0050 3.6666 1.0347 3.7566 3.9346 1.0057 0.9968 1.0044 3.9341 0.9983 1.0040 1.0091 1.0950 1.6358 -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 0.0000 -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 -0.0000 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 1.0080 0.8780 1.9750 1.1306 1.3315 0.9676 1.8028 0.9163 0.8496 0.9325 0.7803 1.9715 1.1831 0.8027 1.0178 0.9844 0.9786 0.9375 1.4214 0.9903 1.0022 0.9010 0.8590 0.1847 0.9540 1.0016 0.9491 0.9449 1.0054 0.9497 0.9599 0.9834 0.9823 0.9954 0.9841 0.9921 0.9942 0.9946 1.3731 0.4112 0.9994 0.9982 0.3032 0.9706 0.9790 0.9946 0.9846 0.9651 0.9830 0.9962 1.3706 0.3821 1.0158 1.0141 0.3058 0.9798 0.9715 0.9907 0.9676 0.9795 0.9868 0 1 0 5 0 17 1 2 1 10 2 3 2 15 3 4 3 6 3 9 4 5 4 16 5 18 5 20 6 7 6 8 6 33 10 11 10 14 11 12 11 13 11 23 14 55 15 55 18 19 20 21 20 22 20 44 23 24 23 25 23 29 25 26 25 27 25 28 29 30 29 31 29 32 33 34 33 35 33 56 35 36 35 40 35 56 36 37 36 38 36 39 40 41 40 42 40 43 44 45 44 46 44 56 46 47 46 51 46 56 47 48 47 49 47 50 51 52 51 53 51 54 -0.035397822 -1341.420612910091 147.19504 -149.24698 -2.05194 -48.83556 49.57655 0.74099 37.37888 -36.28944 1.08944 2.43852 6.19824 298.15 1.00 470.34 -1341.42061291 0.48156410 0.02728981 0.00141627 0.00141627 -1340.90892646 0.03012235 0.48156410 0.51168645 -1340.90892646 0.00094421 -1340.90798225 -1340.90798225 -0.08700139 -1340.99498364 0.42562927