Orca 5.0.1 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHC3HC3CHHHCHHHCHC3CHHHCHHHHAg/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;s45;/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_53_s1 HFTyp RHF Charge 1 Mult 1 NEL 214 Dim 1282 ENuc 2978.9672151651 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.058e-05 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.326 sec Total time needed 0.719 sec 1 1 wB97X-D3 def2-TZVPP defgrid3 ESD(ABS) maxcore 8192 pal nprocs 8 tddft nroots=15 iroot=1 tda false esd GSHESSIAN "Humulone_transKeto_Neutral_Iso1_53.hess" hessflag VG unit nm LINES gaussian USEJ FALSE 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:57C3C3C3CC3CCHHHC3CHHOO1O1O1OHCHHCHCHHHCHHHC3HC3CHHHCHHHCHC3CHHHCHHHHAg/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;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1341.37336068 2978.96721517 -4320.34057584 -7789.38750694 3469.04693110 -2586.90920147 1245.53584079 2.07694481 106.999952462202 106.999952462202 213.999904924405 -125.184998943202 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 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158.0482 158.3584 158.7879 159.3075 159.6537 160.1794 161.4845 162.0981 163.3034 163.7946 164.3185 165.4320 166.6608 168.1942 168.9844 171.5828 172.2511 172.9286 173.5690 175.3017 176.1463 176.5736 178.1297 178.5591 178.9279 179.2876 180.2301 181.0807 181.4813 181.9421 184.5641 185.0724 185.7385 185.9789 186.2579 186.6646 186.9908 187.4849 188.8785 189.8470 192.2707 193.2497 193.7822 194.0617 194.3650 195.4282 196.9891 198.4507 199.7054 204.5210 205.5933 210.2182 620.2276 620.5100 621.0693 623.0874 630.5910 631.0702 632.5086 632.9953 634.6739 635.0892 637.7799 638.3377 638.7023 639.3975 641.3506 642.3669 643.7127 643.8221 646.5911 648.0941 648.9208 930.1791 1198.2265 1199.3391 1199.6993 1203.2505 1207.7583 3026.5867 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 0.159866 -0.258359 0.163296 0.097877 0.082727 0.653229 -0.068643 0.109871 0.123715 0.125085 0.282841 -0.130829 0.107924 0.120752 -0.224077 -0.376917 -0.380332 -0.387970 -0.381598 0.220473 -0.345339 0.135284 0.138232 -0.003492 0.065714 -0.264091 0.088064 0.092290 0.094515 -0.241317 0.081539 0.089469 0.096328 -0.273232 0.121463 -0.026925 -0.221810 0.088097 0.121230 0.070522 -0.207030 0.075593 0.091507 0.116189 -0.120751 0.180199 -0.029112 -0.172972 0.035088 0.107025 0.141859 -0.182351 0.125036 0.101732 0.097049 0.240889 0.454579 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 -0.262393 -0.136540 -0.222031 -0.050500 -0.178280 -0.237339 -0.001195 0.029636 0.041081 0.078103 -0.105232 0.007129 0.036385 0.043884 0.453841 0.198333 0.210675 0.157024 0.349666 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0.8983 0.9030 0.7591 18.5454 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 0.1599 -0.2584 0.1633 0.0979 0.0827 0.6532 -0.0686 0.1099 0.1237 0.1251 0.2828 -0.1308 0.1079 0.1208 -0.2241 -0.3769 -0.3803 -0.3880 -0.3816 0.2205 -0.3453 0.1353 0.1382 -0.0035 0.0657 -0.2641 0.0881 0.0923 0.0945 -0.2413 0.0815 0.0895 0.0963 -0.2732 0.1215 -0.0269 -0.2218 0.0881 0.1212 0.0705 -0.2070 0.0756 0.0915 0.1162 -0.1208 0.1802 -0.0291 -0.1730 0.0351 0.1070 0.1419 -0.1824 0.1250 0.1017 0.0970 0.2409 0.4546 4.0890 3.4772 4.0723 3.8381 3.9987 3.2764 3.8500 1.0165 1.0199 1.0084 3.9106 3.8248 1.0246 1.0231 2.3450 2.1297 2.0781 2.0837 2.0099 1.0667 4.0238 0.9864 1.0062 3.8346 1.0248 3.9450 1.0034 1.0055 1.0083 3.9251 1.0118 1.0077 1.0068 3.7732 1.0207 3.7375 3.9239 1.0140 1.0021 1.0027 3.9170 1.0009 1.0075 1.0001 3.5807 1.0313 3.8018 3.9328 1.0274 1.0034 0.9957 3.9229 0.9990 1.0003 1.0082 1.0970 1.0348 4.0890 3.4772 4.0723 3.8381 3.9987 3.2764 3.8500 1.0165 1.0199 1.0084 3.9106 3.8248 1.0246 1.0231 2.3450 2.1297 2.0781 2.0837 2.0099 1.0667 4.0238 0.9864 1.0062 3.8346 1.0248 3.9450 1.0034 1.0055 1.0083 3.9251 1.0118 1.0077 1.0068 3.7732 1.0207 3.7375 3.9239 1.0140 1.0021 1.0027 3.9170 1.0009 1.0075 1.0001 3.5807 1.0313 3.8018 3.9328 1.0274 1.0034 0.9957 3.9229 0.9990 1.0003 1.0082 1.0970 1.0348 -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 1.1134 0.9147 1.8813 1.0839 1.2966 1.0118 1.8239 0.9986 0.8943 0.9177 0.8408 1.7986 0.1172 0.8893 0.7452 1.0137 0.9941 0.9095 0.9671 1.4507 1.0114 0.9860 0.8789 0.8416 0.2028 0.2415 0.9259 0.1574 1.0049 0.9757 0.9582 1.0155 0.9484 0.9543 0.9818 0.9964 0.9951 0.9835 0.9836 0.9939 0.9969 1.7887 0.9660 0.9656 1.0063 0.9838 0.9791 0.9821 0.9980 0.9780 0.9904 1.4242 0.2963 1.0349 1.0111 0.2559 0.9599 0.9873 0.9745 0.9671 0.9798 0.9866 0 1 0 5 0 17 1 2 1 10 2 3 2 15 3 4 3 6 3 9 4 5 4 16 4 20 5 18 5 20 6 7 6 8 6 33 10 11 10 14 11 12 11 13 11 23 14 55 15 55 16 56 18 19 18 56 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 35 36 35 40 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 SINGLET 1 0.160215 81 84 85 96 103 104 105 a a a a a a a 107 107 107 107 107 107 107 a a a a a a a 0.020477 0.044940 0.016925 0.020697 0.100742 0.622827 0.082793 2 0.162767 101 101 101 102 102 103 104 104 104 105 105 106 106 a a a a a a a a a a a a a 108 109 110 108 109 108 108 109 110 108 109 108 109 a a a a a a a a a a a a a 0.096282 0.077923 0.029489 0.056807 0.027551 0.018124 0.242629 0.121623 0.036552 0.052215 0.025899 0.022426 0.014817 3 0.167661 97 102 102 102 103 103 103 104 104 104 a a a a a a a a a a 109 108 109 110 108 109 110 108 109 110 a a a a a a a a a a 0.018900 0.056992 0.103053 0.027652 0.109459 0.297603 0.096018 0.027129 0.133086 0.032594 4 0.173313 100 100 101 102 102 102 103 103 104 104 105 a a a a a a a a a a a 108 110 108 108 110 111 108 110 109 110 108 a a a a a a a a a a a 0.030496 0.020890 0.019003 0.164943 0.210845 0.010161 0.167297 0.155869 0.010462 0.039354 0.042994 5 0.185971 93 100 101 104 105 106 106 106 106 106 a a a a a a a a a a 107 107 107 109 108 107 108 109 110 111 a a a a a a a a a a 0.026148 0.011266 0.056758 0.016712 0.098308 0.019453 0.429558 0.160120 0.068577 0.010242 6 0.186307 73 85 88 89 91 92 93 94 95 96 97 100 101 103 105 105 106 106 106 a a a a a a a a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 107 107 108 109 108 109 110 a a a a a a a a a a a a a a a a a a a 0.011089 0.026605 0.013651 0.011303 0.037051 0.016718 0.135817 0.016293 0.025055 0.025909 0.012408 0.057531 0.289858 0.046585 0.033266 0.014031 0.079939 0.027444 0.012578 7 0.188193 102 104 105 105 106 106 106 a a a a a a a 110 108 108 109 108 109 110 a a a a a a a 0.012111 0.058046 0.452003 0.273744 0.059986 0.046059 0.014625 8 0.198036 93 106 106 a a a 107 107 112 a a a 0.017256 0.915966 0.014607 9 0.203585 102 102 104 104 104 105 105 105 105 a a a a a a a a a 108 110 108 109 111 108 109 110 111 a a a a a a a a a 0.054638 0.022709 0.027337 0.027031 0.011841 0.073758 0.257188 0.387961 0.028227 10 0.204505 79 84 85 86 87 88 89 91 92 93 101 106 a a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a a a 0.016935 0.062726 0.082429 0.013050 0.029712 0.155927 0.111384 0.030030 0.123265 0.209910 0.029657 0.016290 11 0.208314 80 82 86 87 89 90 91 96 a a a a a a a a 107 107 107 107 107 107 107 107 a a a a a a a a 0.013839 0.013916 0.326491 0.105132 0.265021 0.016845 0.129000 0.056967 12 0.210085 81 84 85 86 88 89 90 92 93 95 96 a a a a a a a a a a a 107 107 107 107 107 107 107 107 107 107 107 a a a a a a a a a a a 0.011645 0.010160 0.279056 0.179957 0.013381 0.289071 0.010779 0.057527 0.016909 0.017501 0.052698 13 0.212281 102 103 106 106 106 106 a a a a a a 108 108 108 109 110 111 a a a a a a 0.013477 0.013032 0.107278 0.578795 0.214135 0.014651 14 0.215075 98 102 102 102 103 103 103 103 104 104 105 105 105 106 a a a a a a a a a a a a a a 109 108 110 111 108 109 110 111 108 110 108 109 110 109 a a a a a a a a a a a a a a 0.012096 0.247734 0.041862 0.010033 0.162712 0.012330 0.106701 0.025902 0.056822 0.061232 0.012347 0.017493 0.073776 0.031780 15 0.223873 96 96 100 102 102 102 103 103 103 104 104 104 105 105 105 a a a a a a a a a a a a a a a 108 109 108 108 109 110 108 109 110 108 110 111 108 109 110 a a a a a a a a a a a a a a a 0.025607 0.013408 0.011095 0.036338 0.029927 0.038702 0.160070 0.099354 0.044841 0.020971 0.049877 0.035720 0.083429 0.116141 0.148309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35163.1 35723.2 36797.4 38037.8 40815.9 40889.7 41303.7 43463.9 44681.8 44883.6 45719.6 46108.3 46590.2 47203.5 49134.5 284.4 279.9 271.8 262.9 245.0 244.6 242.1 230.1 223.8 222.8 218.7 216.9 214.6 211.8 203.5 0.002678802 0.008832709 0.000727104 0.013037743 0.024992369 0.039550139 0.306442449 0.000492164 0.111194942 0.000865148 0.009993732 0.008581077 0.005423480 0.022574380 0.028545624 0.02508 0.08140 0.00651 0.11284 0.20158 0.31843 2.44251 0.00373 0.81928 0.00635 0.07196 0.06127 0.03832 0.15744 0.19126 0.01529 0.23684 -0.00092 0.30008 -0.44507 0.50814 1.52213 0.04216 0.07764 -0.03875 -0.01288 -0.23533 -0.18058 -0.22075 0.14356 -0.08454 -0.08253 -0.02994 -0.13054 0.01652 -0.02759 0.10234 0.04013 0.89792 -0.02214 -0.24948 0.06935 -0.06863 0.30653 0.17714 -0.13304 0.13601 0.07488 0.07582 0.05675 -0.24385 -0.33934 -0.01842 -0.08364 0.06598 -0.09774 0.03287 -0.03171 -0.12144 0.37320 -0.035687220 -1341.248833109247 -179.36818 181.14073 1.77255 128.05527 -129.07607 -1.02080 58.42777 -57.77248 0.65529 2.14787 5.45946