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_73 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 3046.3853962722 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 1.029e-05 Time for diagonalization 0.292 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.334 sec Total time needed 0.638 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1333.37831145 3046.38539627 -4379.76370772 -7920.01633849 3540.25263078 -2576.38314263 1243.00483118 2.07270565 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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108.0101 108.0302 108.2473 108.4609 108.6816 108.7222 108.7613 109.0924 109.2027 109.3756 109.4851 109.6805 109.9906 110.2457 110.4078 110.5030 110.6594 110.6714 110.8817 111.0219 111.0947 111.3100 111.3720 111.4283 111.6021 111.9204 112.0116 112.0655 112.2750 112.3955 112.4908 112.6994 112.8521 112.9324 112.9971 113.0740 113.2404 113.3743 113.4623 113.5674 113.8617 113.8885 114.0858 114.1194 114.3692 114.4252 114.6328 114.7089 114.8814 115.0759 115.1385 115.2460 115.3228 115.4239 115.5606 115.6564 115.8036 115.8810 116.0794 116.3036 116.4212 116.4785 116.5722 116.7160 116.9338 117.0015 117.1341 117.2928 117.3110 117.4497 117.6950 117.7088 117.8361 118.0108 118.0786 118.3128 118.4080 118.4734 118.5328 118.6311 118.7968 118.8688 118.9378 119.1707 119.3049 119.4136 119.5229 119.6881 119.7590 119.8587 120.0059 120.1381 120.1753 120.2314 120.4344 120.5644 120.6113 120.7812 121.1841 121.2298 121.4538 121.5819 121.8127 121.8585 121.9570 122.2512 122.3526 122.4101 122.6601 122.9353 122.9637 123.3023 123.4377 123.4776 123.5656 123.8256 124.0716 124.1784 124.3312 124.3778 124.6000 124.8434 125.0755 125.1325 125.3529 125.4145 125.5863 125.7046 125.8013 126.1089 126.3085 126.4827 126.6666 126.9886 127.1201 127.1664 127.4790 127.5845 127.7017 127.8659 128.0520 128.4175 128.6604 128.7486 129.0921 129.1457 129.2652 129.4544 129.5803 129.9166 130.2718 130.4205 130.5224 130.6474 130.8343 131.2166 131.5746 131.6449 131.8429 131.9421 132.1234 132.3369 132.3923 132.7360 132.8391 132.9769 133.2058 133.2289 133.4370 133.8746 134.0847 134.1031 134.4053 134.5001 134.6195 134.9561 135.1479 135.5182 135.5968 135.7751 135.9640 136.1259 136.2688 136.4002 136.7396 136.8898 137.1817 137.2351 137.5970 137.7011 137.9361 138.1509 138.2080 138.5839 138.9547 139.3276 139.4823 140.0022 140.2023 140.3651 140.6263 140.9835 141.2587 141.4815 141.6547 141.8219 142.0818 142.3057 142.5290 142.7451 143.4339 143.6053 143.7444 143.9250 144.0451 144.4362 144.7285 144.8241 144.9842 145.1694 145.5161 145.5954 145.9727 146.1550 146.2720 146.3453 146.5979 146.8621 147.3982 147.4059 147.5419 147.6750 147.6992 147.8616 148.0253 148.1379 148.3660 148.4187 148.5861 148.7941 148.9522 149.0999 149.2470 149.4476 149.6729 149.8319 150.2197 150.3835 150.5724 150.6593 151.0687 151.2348 151.3362 151.4456 151.6458 151.8216 152.0434 152.1464 152.2669 152.4434 152.4739 152.5572 152.7322 152.8004 152.9987 153.1306 153.1824 153.5610 153.6053 153.7103 153.8978 154.0464 154.1683 154.3765 154.6172 154.7261 154.7416 154.9017 155.2993 155.4805 155.6349 155.7434 155.9337 156.1890 156.7056 156.7913 157.1498 157.3354 157.8477 157.9932 158.3460 158.8006 159.3295 159.4472 159.5847 159.7649 160.0631 160.4178 160.5044 160.6974 160.7732 160.9254 161.0212 161.1155 161.2511 161.4004 161.5415 161.6502 161.6978 161.9465 162.1583 162.2173 162.2541 162.5281 162.5893 162.7360 163.0554 163.1666 163.4841 163.6007 163.7452 163.7728 164.0652 164.0898 164.4572 164.6296 164.8809 165.2555 165.5171 165.7766 165.8996 166.0636 166.2766 166.5531 166.6921 166.9459 168.3985 168.8713 169.3244 171.5368 171.8538 172.9331 175.2654 176.9371 177.4982 178.5743 179.7698 182.7151 183.7993 184.4257 184.8368 187.1044 188.0207 188.5131 188.9515 189.9457 190.3155 191.4082 191.5742 191.9413 192.4861 193.2698 194.1901 196.2456 196.9160 197.3539 197.5065 197.7964 198.4944 198.9056 200.4187 201.6004 203.6488 204.5608 205.5928 205.8316 206.1512 206.8807 207.7117 209.5850 212.4046 215.1198 216.4893 221.1441 648.1372 648.5594 649.8587 652.0194 657.7363 658.1482 658.8359 661.1013 662.0631 662.5461 663.7391 665.6578 666.5438 667.6165 668.7012 669.1488 670.6310 671.9379 674.5487 675.1031 675.8332 945.9385 1238.1300 1240.1150 1242.0870 1243.3696 1249.5201 3030.8062 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 0.156177 -0.293538 0.241303 0.208852 -0.094776 0.854545 -0.132747 0.130819 0.121398 0.132276 0.394946 -0.157031 0.097215 0.114655 -0.363791 -0.491890 -0.444495 -0.449111 -0.410964 0.238578 -0.287347 0.091155 0.148114 0.115259 0.054868 -0.244930 0.066959 0.038105 0.088959 -0.232278 0.061357 0.075356 0.073818 -0.293984 0.195973 0.155661 -0.210733 0.119821 0.085706 0.088939 -0.189000 0.081485 0.115193 0.076043 -0.245107 0.167657 0.123549 -0.188429 0.088878 0.123045 0.077265 -0.179485 0.114634 0.077222 0.084566 0.293135 0.336148 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 -0.189806 -0.157498 -0.223429 -0.042207 -0.180676 -0.218007 0.021908 0.034716 0.045230 0.069927 -0.055727 0.022949 0.028108 0.039648 0.395404 0.087061 0.119062 0.141559 0.318917 -0.118161 0.018860 0.029494 0.052952 -0.078365 0.023865 0.022112 0.011068 0.000157 0.013050 0.030408 0.011747 0.013532 0.011795 -0.007161 0.036463 -0.078515 0.047700 0.033025 0.024989 0.022016 0.045294 0.024068 0.033998 0.020774 -0.009109 0.040647 -0.073783 0.049697 0.025399 0.035587 0.019131 0.048403 0.033610 0.021626 0.025403 -0.141074 0.422162 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 5.8438 6.2935 5.7587 5.7911 6.0948 5.1455 6.1327 0.8692 0.8786 0.8677 5.6051 6.1570 0.9028 0.8853 8.3638 8.4919 8.4445 8.4491 8.4110 0.7614 6.2873 0.9088 0.8519 5.8847 0.9451 6.2449 0.9330 0.9619 0.9110 6.2323 0.9386 0.9246 0.9262 6.2940 0.8040 5.8443 6.2107 0.8802 0.9143 0.9111 6.1890 0.9185 0.8848 0.9240 6.2451 0.8323 5.8765 6.1884 0.9111 0.8770 0.9227 6.1795 0.8854 0.9228 0.9154 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1.0316 3.9803 1.0113 1.0017 1.0087 3.9720 1.0039 1.0074 1.0061 3.8053 1.0151 3.5349 3.9578 0.9996 1.0084 1.0036 3.9487 1.0051 0.9987 1.0070 3.7149 1.0328 3.6031 3.9512 1.0071 0.9995 0.9975 3.9488 1.0004 1.0053 1.0055 1.0355 1.3375 4.0392 3.2063 3.9491 3.5022 4.0971 3.2918 3.9648 1.0005 1.0121 1.0158 3.8224 3.8668 1.0340 1.0214 2.1869 1.9200 1.9525 2.0380 2.0408 1.0214 3.9354 1.0057 1.0111 3.7885 1.0316 3.9803 1.0113 1.0017 1.0087 3.9720 1.0039 1.0074 1.0061 3.8053 1.0151 3.5349 3.9578 0.9996 1.0084 1.0036 3.9487 1.0051 0.9987 1.0070 3.7149 1.0328 3.6031 3.9512 1.0071 0.9995 0.9975 3.9488 1.0004 1.0053 1.0055 1.0355 1.3375 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 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