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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAg/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;s34s36s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Humulone_transKeto_Neutral_Iso1_78 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3119.0308710507 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 9.075e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.427 sec Total time needed 0.868 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAg/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;s34s36s45s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.37987479 3119.03087105 -4452.41074584 -8064.78754720 3612.37680136 -2576.42274232 1243.04286753 2.07267409 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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166.7134 166.9451 167.5004 168.4449 169.1443 169.5174 170.2902 172.0022 173.6686 174.1050 175.8015 177.6177 178.5620 179.6841 182.3600 183.1985 183.6580 185.0777 187.4546 187.7094 188.5635 188.8879 189.4219 189.6957 190.7024 191.8524 192.4479 192.5388 192.9483 194.3195 196.0185 196.7207 197.0449 197.2537 198.4241 198.6789 198.7257 200.5062 201.7144 204.4768 205.1662 205.5954 205.9908 206.2203 206.8547 207.4755 209.5012 211.8339 214.7038 215.7807 221.8058 648.3055 648.7471 651.0919 652.1330 659.0910 659.1994 660.4616 660.6037 662.0395 662.6888 663.1942 666.2418 666.2983 666.8806 668.7843 669.1980 670.9453 671.6221 674.0207 675.3417 676.0024 946.8765 1238.8339 1240.3211 1240.8182 1243.8439 1247.5323 3031.1753 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 0.214760 -0.366366 0.314475 0.153764 0.045218 0.674428 -0.116482 0.126738 0.128987 0.135869 0.407265 -0.150234 0.126165 0.135145 -0.355473 -0.534182 -0.423796 -0.485488 -0.417497 0.249809 -0.192439 0.119059 0.131366 0.104186 -0.004224 -0.226245 0.092283 0.031639 0.079514 -0.229246 0.075617 0.072296 0.085048 -0.322787 0.189217 0.163709 -0.212354 0.118313 0.080542 0.103800 -0.185575 0.080062 0.115025 0.072232 -0.264664 0.125560 0.097807 -0.202486 0.120080 0.088176 0.091065 -0.181532 0.080096 0.117201 0.072475 0.299938 0.352143 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 -0.219888 -0.153669 -0.182936 -0.036362 -0.173586 -0.220023 0.024599 0.035246 0.042058 0.068097 -0.043492 0.026724 0.039815 0.038016 0.399674 0.114815 0.144251 0.092985 0.297461 -0.111829 0.019102 0.043174 0.041103 -0.087351 0.014809 0.021956 0.020010 -0.002872 0.012255 0.035981 0.015196 0.012634 0.015395 -0.011835 0.034126 -0.069164 0.047896 0.032324 0.023852 0.022549 0.044901 0.023406 0.033800 0.020010 -0.013628 0.026914 -0.072383 0.050845 0.034885 0.025286 0.022993 0.046821 0.022385 0.033656 0.023213 -0.150152 0.403954 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 5.7852 6.3664 5.6855 5.8462 5.9548 5.3256 6.1165 0.8733 0.8710 0.8641 5.5927 6.1502 0.8738 0.8649 8.3555 8.5342 8.4238 8.4855 8.4175 0.7502 6.1924 0.8809 0.8686 5.8958 1.0042 6.2262 0.9077 0.9684 0.9205 6.2292 0.9244 0.9277 0.9150 6.3228 0.8108 5.8363 6.2124 0.8817 0.9195 0.8962 6.1856 0.9199 0.8850 0.9278 6.2647 0.8744 5.9022 6.2025 0.8799 0.9118 0.9089 6.1815 0.9199 0.8828 0.9275 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