Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0717,1.195,-1.6478;-.114,1.8732,-2.3041;-.5933,1.319,-.9383;1.5733,1.09,-.4928;-1.6255,1.2192,.5054;-1.9742,.2981,.3948;-2.3501,-1.3142,.0664;-3.1245,-1.2786,-.5037;-2.3939,1.7976,.535;-1.5999,-1.5145,-.5442;2.1728,.8915,.2472;1.6284,1.0794,1.0394;-.2268,-1.6553,-1.5764;.5014,-1.7956,-.9326;-.1412,-.7158,-1.8099;1.8197,-1.8188,.2558;1.9999,-.8509,.2717;2.5713,-2.1968,-.2103;.4052,1.2181,2.3645;-.3765,1.2576,1.7772;.4165,.3082,2.6783; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.4777825119 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.253e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0717,1.195,-1.6478;-.114,1.8732,-2.3041;-.5933,1.319,-.9383;1.5733,1.09,-.4928;-1.6255,1.2192,.5054;-1.9742,.2981,.3948;-2.3501,-1.3142,.0664;-3.1245,-1.2786,-.5037;-2.3939,1.7976,.535;-1.5999,-1.5145,-.5442;2.1728,.8915,.2472;1.6284,1.0794,1.0394;-.2268,-1.6553,-1.5764;.5014,-1.7956,-.9326;-.1412,-.7158,-1.8099;1.8197,-1.8188,.2558;1.9999,-.8509,.2717;2.5713,-2.1968,-.2103;.4052,1.2181,2.3645;-.3765,1.2576,1.7772;.4165,.3082,2.6783; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 815.8807 GEPOL Surface-area 656.3269 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01010220 391.47778251 -925.48788471 -1515.93655356 590.44866885 -0.06379684 -1064.67981074 530.66970854 2.00629468 34.999968424741 34.999968424741 69.999936849482 -35.078733995889 -3.126814982397 -38.205548978286 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -530.3747 -530.2627 -530.0847 -530.0555 -529.9817 -529.8411 -529.8282 -30.5812 -30.1928 -30.1328 -30.0901 -29.8105 -29.6371 -29.4101 -16.3919 -16.0435 -15.8670 -15.7962 -15.7568 -15.6211 -15.5622 -13.2619 -12.7549 -12.6135 -12.3042 -12.1375 -11.9868 -11.5188 -10.2700 -10.1387 -9.9929 -9.9403 -9.8893 -9.7778 -9.7466 2.9604 4.3574 4.5479 4.7093 5.3888 6.5246 6.6029 7.8554 8.5175 8.7941 9.1275 9.1513 9.3161 10.0184 22.0390 22.7247 23.1537 23.1972 24.0477 24.3341 24.8796 25.3227 25.6009 25.8299 26.1738 26.5069 26.7800 27.2998 27.5240 27.9452 28.2091 28.6679 29.5607 29.8023 30.4998 31.0187 31.1982 31.8696 31.9314 32.2368 33.1027 33.2759 33.4423 34.7567 35.1840 35.6059 38.0357 38.6689 39.7371 45.6455 47.9817 48.1093 48.2084 48.3222 48.3283 48.4113 48.4769 48.5815 48.6772 48.7516 48.8374 48.9040 48.9986 49.0356 49.2121 49.3243 49.4787 49.5221 50.0718 51.2427 51.9173 53.0001 53.3706 53.6606 54.0975 55.1262 55.5940 67.9381 68.3528 68.8536 69.3403 69.5705 69.8821 70.4009 73.4771 74.1218 74.4209 74.6473 74.7910 74.9418 75.5652 685.8961 691.2009 691.6387 692.7045 695.0342 695.4658 696.3961 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898870 0.467883 0.466944 0.448416 -0.897831 0.471810 -0.915159 0.459846 0.471685 0.459320 -0.940513 0.448947 -0.940658 0.451387 0.447163 -0.918097 0.452952 0.457104 -0.911864 0.462301 0.457232 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8989 0.5321 0.5331 0.5516 8.8978 0.5282 8.9152 0.5402 0.5283 0.5407 8.9405 0.5511 8.9407 0.5486 0.5528 8.9181 0.5470 0.5429 8.9119 0.5377 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8989 0.4679 0.4669 0.4484 -0.8978 0.4718 -0.9152 0.4598 0.4717 0.4593 -0.9405 0.4489 -0.9407 0.4514 0.4472 -0.9181 0.4530 0.4571 -0.9119 0.4623 0.4572 1.6750 0.7670 0.8026 0.8201 1.6913 0.8026 1.6291 0.7728 0.7629 0.8172 1.6004 0.8243 1.6015 0.8236 0.8197 1.6178 0.8246 0.7753 1.6284 0.8090 0.7756 1.6750 0.7670 0.8026 0.8201 1.6913 0.8026 1.6291 0.7728 0.7629 0.8172 1.6004 0.8243 1.6015 0.8236 0.8197 1.6178 0.8246 0.7753 1.6284 0.8090 0.7756 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 0.7646 0.6581 0.1131 0.1073 0.1388 0.7064 0.6227 0.7607 0.1298 0.1770 0.7739 0.6464 0.1714 0.6808 0.1668 0.1458 0.6721 0.7115 0.1538 0.6558 0.7769 0.6775 0.7760 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007420548 -533.958078614365 -1.79862 -0.30676 -2.10538 0.99875 0.20067 1.19942 -1.22325 0.00986 -1.21339 2.70990 6.88802 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0717,1.1947,-1.6484;-.1108,1.8757,-2.3027;-.5945,1.3179,-.94;1.5729,1.0896,-.4926;-1.6256,1.2194,.5042;-1.9735,.2979,.3954;-2.3496,-1.3142,.0668;-3.1249,-1.2793,-.5021;-2.3946,1.797,.5358;-1.6003,-1.5143,-.5448;2.1726,.89,.2468;1.6292,1.079,1.0394;-.2272,-1.6551,-1.5766;.5024,-1.7958,-.9346;-.1411,-.7159,-1.8109;1.8193,-1.8197,.2551;1.9992,-.8519,.2747;2.571,-2.1956,-.2128;.4055,1.2198,2.3618;-.3787,1.2545,1.7775;.4173,.3129,2.6836; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.5067900076 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.252e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0717,1.1947,-1.6484;-.1108,1.8757,-2.3027;-.5945,1.3179,-.94;1.5729,1.0896,-.4926;-1.6256,1.2194,.5042;-1.9735,.2979,.3954;-2.3496,-1.3142,.0668;-3.1249,-1.2793,-.5021;-2.3946,1.797,.5358;-1.6003,-1.5143,-.5448;2.1726,.89,.2468;1.6292,1.079,1.0394;-.2272,-1.6551,-1.5766;.5024,-1.7958,-.9346;-.1411,-.7159,-1.8109;1.8193,-1.8197,.2551;1.9992,-.8519,.2747;2.571,-2.1956,-.2128;.4055,1.2198,2.3618;-.3787,1.2545,1.7775;.4173,.3129,2.6836; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 815.8176 GEPOL Surface-area 656.2957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01013049 391.50679001 -925.51692050 -1516.00487262 590.48795211 -0.06370731 -1064.68165539 530.67152489 2.00629128 34.999967181988 34.999967181988 69.999934363977 -35.078862133397 -3.126854783533 -38.205716916929 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -530.3732 -530.2605 -530.0884 -530.0600 -529.9832 -529.8422 -529.8238 -30.5814 -30.1925 -30.1346 -30.0904 -29.8113 -29.6368 -29.4096 -16.3927 -16.0422 -15.8693 -15.7977 -15.7559 -15.6204 -15.5618 -13.2629 -12.7508 -12.6172 -12.3045 -12.1360 -11.9905 -11.5173 -10.2695 -10.1385 -9.9930 -9.9417 -9.8892 -9.7785 -9.7442 2.9627 4.3581 4.5481 4.7089 5.3874 6.5260 6.6051 7.8580 8.5172 8.7966 9.1293 9.1556 9.3189 10.0206 22.0437 22.7263 23.1541 23.1923 24.0446 24.3313 24.8806 25.3233 25.6005 25.8293 26.1676 26.5084 26.7801 27.3035 27.5226 27.9495 28.2061 28.6682 29.5607 29.8032 30.5012 31.0185 31.2018 31.8657 31.9356 32.2342 33.0982 33.2766 33.4471 34.7532 35.1881 35.6010 38.0364 38.6639 39.7262 45.6476 47.9854 48.1088 48.2083 48.3227 48.3274 48.4107 48.4774 48.5806 48.6761 48.7508 48.8364 48.9038 48.9989 49.0354 49.2118 49.3160 49.4748 49.5232 50.0758 51.2518 51.9176 52.9996 53.3724 53.6582 54.0990 55.1206 55.5900 67.9445 68.3630 68.8498 69.3431 69.5718 69.8923 70.4017 73.4794 74.1461 74.4091 74.6489 74.8121 74.9305 75.5686 685.8970 691.2031 691.6363 692.7049 695.0401 695.4670 696.3983 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898874 0.467872 0.466945 0.448349 -0.897789 0.471827 -0.915217 0.459843 0.471698 0.459355 -0.940625 0.449018 -0.940646 0.451383 0.447194 -0.918087 0.452909 0.457130 -0.911865 0.462370 0.457212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8989 0.5321 0.5331 0.5517 8.8978 0.5282 8.9152 0.5402 0.5283 0.5406 8.9406 0.5510 8.9406 0.5486 0.5528 8.9181 0.5471 0.5429 8.9119 0.5376 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8989 0.4679 0.4669 0.4483 -0.8978 0.4718 -0.9152 0.4598 0.4717 0.4594 -0.9406 0.4490 -0.9406 0.4514 0.4472 -0.9181 0.4529 0.4571 -0.9119 0.4624 0.4572 1.6750 0.7670 0.8026 0.8202 1.6914 0.8026 1.6291 0.7728 0.7629 0.8172 1.6003 0.8242 1.6015 0.8236 0.8196 1.6178 0.8247 0.7753 1.6284 0.8090 0.7755 1.6750 0.7670 0.8026 0.8202 1.6914 0.8026 1.6291 0.7728 0.7629 0.8172 1.6003 0.8242 1.6015 0.8236 0.8196 1.6178 0.8247 0.7753 1.6284 0.8089 0.7755 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 0.7646 0.6580 0.1132 0.1073 0.1388 0.7065 0.6226 0.7607 0.1299 0.1770 0.7739 0.6463 0.1714 0.6806 0.1669 0.1459 0.6721 0.7115 0.1538 0.6559 0.7769 0.6773 0.7761 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007419602 -533.958096507832 -1.79772 -0.30718 -2.10490 1.00049 0.20103 1.20153 -1.20978 0.01073 -1.19905 2.70407 6.87320 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0717,1.1947,-1.6484;-.1108,1.8757,-2.3027;-.5945,1.3179,-.94;1.5729,1.0896,-.4926;-1.6256,1.2194,.5042;-1.9735,.2979,.3954;-2.3496,-1.3142,.0668;-3.1249,-1.2793,-.5021;-2.3946,1.797,.5358;-1.6003,-1.5143,-.5448;2.1726,.89,.2468;1.6292,1.079,1.0394;-.2272,-1.6551,-1.5766;.5024,-1.7958,-.9346;-.1411,-.7159,-1.8109;1.8193,-1.8197,.2551;1.9992,-.8519,.2747;2.571,-2.1956,-.2128;.4055,1.2198,2.3618;-.3787,1.2545,1.7775;.4173,.3129,2.6836; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.5067900076 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.252e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0717,1.1947,-1.6484;-.1108,1.8757,-2.3027;-.5945,1.3179,-.94;1.5729,1.0896,-.4926;-1.6256,1.2194,.5042;-1.9735,.2979,.3954;-2.3496,-1.3142,.0668;-3.1249,-1.2793,-.5021;-2.3946,1.797,.5358;-1.6003,-1.5143,-.5448;2.1726,.89,.2468;1.6292,1.079,1.0394;-.2272,-1.6551,-1.5766;.5024,-1.7958,-.9346;-.1411,-.7159,-1.8109;1.8193,-1.8197,.2551;1.9992,-.8519,.2747;2.571,-2.1956,-.2128;.4055,1.2198,2.3618;-.3787,1.2545,1.7775;.4173,.3129,2.6836; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 815.8176 GEPOL Surface-area 656.2957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01010722 391.50679001 -925.51689723 -1516.00409814 590.48720091 -0.06372176 -1064.68103570 530.67092848 2.00629237 34.999967177736 34.999967177736 69.999934355471 -35.078924489722 -3.126857148395 -38.205781638117 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 -530.3754 -530.2622 -530.0848 -530.0534 -529.9813 -529.8404 -529.8243 -30.5816 -30.1925 -30.1333 -30.0900 -29.8106 -29.6362 -29.4092 -16.3932 -16.0426 -15.8676 -15.7971 -15.7554 -15.6203 -15.5617 -13.2630 -12.7507 -12.6166 -12.3044 -12.1354 -11.9897 -11.5169 -10.2700 -10.1388 -9.9924 -9.9402 -9.8886 -9.7780 -9.7439 2.9627 4.3582 4.5485 4.7091 5.3875 6.5261 6.6054 7.8580 8.5172 8.7966 9.1296 9.1560 9.3188 10.0209 22.0438 22.7266 23.1541 23.1925 24.0447 24.3315 24.8809 25.3235 25.6005 25.8296 26.1684 26.5092 26.7801 27.3037 27.5231 27.9498 28.2065 28.6683 29.5607 29.8031 30.5015 31.0185 31.2025 31.8662 31.9361 32.2340 33.0990 33.2769 33.4477 34.7536 35.1882 35.6011 38.0366 38.6639 39.7265 45.6480 47.9861 48.1087 48.2087 48.3231 48.3277 48.4105 48.4775 48.5807 48.6766 48.7510 48.8372 48.9041 48.9991 49.0358 49.2122 49.3169 49.4754 49.5233 50.0762 51.2522 51.9177 52.9997 53.3725 53.6582 54.0994 55.1205 55.5902 67.9450 68.3640 68.8501 69.3430 69.5719 69.8925 70.4015 73.4791 74.1466 74.4097 74.6492 74.8123 74.9308 75.5687 685.8979 691.2037 691.6400 692.7052 695.0410 695.4678 696.3993 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.898877 0.467873 0.466947 0.448315 -0.897810 0.471856 -0.915205 0.459839 0.471708 0.459348 -0.940673 0.449079 -0.940640 0.451374 0.447206 -0.918078 0.452935 0.457102 -0.911848 0.462321 0.457228 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8989 0.5321 0.5331 0.5517 8.8978 0.5281 8.9152 0.5402 0.5283 0.5407 8.9407 0.5509 8.9406 0.5486 0.5528 8.9181 0.5471 0.5429 8.9118 0.5377 0.5428 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8989 0.4679 0.4669 0.4483 -0.8978 0.4719 -0.9152 0.4598 0.4717 0.4593 -0.9407 0.4491 -0.9406 0.4514 0.4472 -0.9181 0.4529 0.4571 -0.9118 0.4623 0.4572 1.6750 0.7670 0.8026 0.8202 1.6914 0.8025 1.6291 0.7729 0.7629 0.8172 1.6003 0.8242 1.6016 0.8236 0.8196 1.6178 0.8247 0.7753 1.6284 0.8090 0.7755 1.6750 0.7670 0.8026 0.8202 1.6914 0.8025 1.6291 0.7729 0.7629 0.8172 1.6003 0.8242 1.6016 0.8236 0.8196 1.6178 0.8247 0.7753 1.6284 0.8090 0.7755 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 0.7646 0.6580 0.1132 0.1072 0.1388 0.7065 0.6226 0.7607 0.1300 0.1770 0.7739 0.6464 0.1714 0.6806 0.1669 0.1459 0.6721 0.7115 0.1538 0.6559 0.7769 0.6774 0.7760 0 1 0 2 0 3 0 14 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007419602 -533.958073234463 -1.79772 -0.30734 -2.10506 1.00049 0.20102 1.20152 -1.20978 0.01059 -1.19919 2.70425 6.87366