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 1 440.0898999999999 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHC3CHHHCHHHHAg/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;s34s36s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_Ag_cisKeto_62 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3023.8527512664 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 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 1.384e-05 Time for diagonalization 0.229 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.224 sec Total time needed 0.460 sec 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 8192 pal nprocs 8 440.0898999999999 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHC3CHHHCHHHHAg/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;s34s36s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.38003610 3023.85275127 -4357.23278737 -7875.85982526 3518.62703789 -2576.44407054 1243.06403444 2.07265595 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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166.1608 166.5170 167.2899 168.5631 169.0876 169.5142 170.4592 172.0654 173.2414 174.0187 176.7960 178.6034 179.1920 180.5805 182.8556 184.2482 184.5413 185.2249 186.7341 187.3576 187.5540 188.9694 189.9321 190.1376 191.6286 191.7159 191.8981 192.5581 192.8626 193.1468 195.9834 196.5197 197.1533 197.4180 198.0948 198.2873 198.6811 200.2714 201.1739 203.3823 205.0268 205.4043 205.9147 206.0588 206.9660 207.3589 209.4926 212.2236 214.8426 217.5767 220.5307 647.0304 648.5964 649.2645 650.3992 657.0781 658.6149 659.4213 661.6244 661.8807 662.3680 664.7567 665.9100 665.9399 666.5149 668.9422 669.1051 669.8323 671.6588 674.4024 675.3328 675.9355 945.8833 1238.3128 1240.3075 1241.1924 1243.3508 1250.9638 3031.0807 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 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 0.153957 -0.322840 0.234515 0.191484 0.035240 0.735541 -0.185953 0.134901 0.128467 0.119991 0.367511 -0.119957 0.122109 0.101591 -0.352776 -0.505143 -0.411833 -0.451871 -0.462052 0.226429 -0.215333 0.124520 0.129926 0.085874 0.039865 -0.209886 0.056036 0.077490 0.067526 -0.230680 0.074823 0.075334 0.064034 -0.230086 0.155884 0.108842 -0.177393 0.113665 0.072428 0.078225 -0.212364 0.086091 0.082581 0.118459 -0.105640 0.135546 0.051398 -0.189382 0.075686 0.076009 0.113176 -0.196624 0.115273 0.103934 0.076342 0.293882 0.375228 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 -0.230054 -0.155769 -0.178018 -0.033128 -0.191449 -0.196034 0.026523 0.045406 0.033919 0.066025 -0.053633 0.020598 0.037466 0.033057 0.397868 0.107867 0.143427 0.104727 0.304159 -0.109510 0.018787 0.041842 0.041250 -0.082059 0.020667 0.027107 0.003964 0.013765 0.014816 0.031510 0.013594 0.011548 0.012321 0.007820 0.034484 -0.083788 0.044133 0.032436 0.020120 0.023748 0.045520 0.023778 0.018898 0.032529 -0.011092 0.030916 -0.062279 0.044176 0.020286 0.021787 0.032497 0.048099 0.031327 0.019357 0.023555 -0.139009 0.398143 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 5.8460 6.3228 5.7655 5.8085 5.9648 5.2645 6.1860 0.8651 0.8715 0.8800 5.6325 6.1200 0.8779 0.8984 8.3528 8.5051 8.4118 8.4519 8.4621 0.7736 6.2153 0.8755 0.8701 5.9141 0.9601 6.2099 0.9440 0.9225 0.9325 6.2307 0.9252 0.9247 0.9360 6.2301 0.8441 5.8912 6.1774 0.8863 0.9276 0.9218 6.2124 0.9139 0.9174 0.8815 6.1056 0.8645 5.9486 6.1894 0.9243 0.9240 0.8868 6.1966 0.8847 0.8961 0.9237 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