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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 C C C C C C C 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 C H H H C H C H H H O H C O C H H H C H H H H H H 1 1 1 1 1 1 1 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 2 2 2 1 2 1 2 2 2 3 2 1 3 1 2 2 2 1 2 2 2 2 2 2 1 Ag ECP Def2-ECP 55 Ag 1 544.1528999999999 AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;71,75,69,70;57,63,61,67;56/E:(1,2)(3,4)(5,6);2*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;;/rA:81C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCO3CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s69;s71;s71;s71;s69;s75;s75;s75;s69;s70;s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_Ag_cis_IPA_2mer_TS_2 HFTyp RHF Charge 1 Mult 1 NEL 282 Dim 1754 ENuc 4702.2589264208 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 6.135e-06 Time for diagonalization 0.465 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.439 sec Total time needed 0.916 sec 6 6 6 6 6 6 6 1 1 6 6 1 1 8 8 8 8 8 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 1 6 6 1 1 1 6 1 1 1 6 1 6 6 1 1 1 6 1 1 1 1 47 6 1 1 1 6 1 6 1 1 1 8 1 6 8 6 1 1 1 6 1 1 1 1 1 1 544.1528999999999 AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;71,75,69,70;57,63,61,67;56/E:(1,2)(3,4)(5,6);2*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;;/rA:81C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCO3CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s69;s71;s71;s71;s69;s75;s75;s75;s69;s70;s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 3072 pal nprocs 32 544.1528999999999 AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;71,75,69,70;57,63,61,67;56/E:(1,2)(3,4)(5,6);2*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;;/rA:81C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCO3CHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s69;s71;s71;s71;s69;s75;s75;s75;s69;s70;s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1719.76207884 4702.25892642 -6422.02100526 -11748.93799315 5326.91698789 -3349.00635200 1629.24427317 2.05555815 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 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