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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3827,.4794,-1.4337;1.5568,1.1371,-.7156;.301,.6092,-2.3811;-.7746,1.0313,-.5727;.3023,-.9292,-.9394;.8359,-.9239,1.1544;-2.5306,-1.3,.2085;-1.6882,-1.724,-.0089;2.2684,1.5279,-.1003;1.8942,2.3618,.1972;-2.2934,-.3542,.2018;1.6222,.373,1.2565;.2121,-1.8241,-.442;.8638,-2.4165,-.8266;-1.4758,1.3221,.1028;-1.0171,1.2388,.945;1.1834,-.2973,1.8103; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.5786399425 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 2.784e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3827,.4794,-1.4337;1.5568,1.1371,-.7156;.301,.6092,-2.3811;-.7746,1.0313,-.5727;.3023,-.9292,-.9394;.8359,-.9239,1.1544;-2.5306,-1.3,.2085;-1.6882,-1.724,-.0089;2.2684,1.5279,-.1003;1.8942,2.3618,.1972;-2.2934,-.3542,.2018;1.6222,.373,1.2565;.2121,-1.8241,-.442;.8638,-2.4165,-.8266;-1.4758,1.3221,.1028;-1.0171,1.2388,.945;1.1834,-.2973,1.8103; 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 1250 GEPOL Volume 687.6408 GEPOL Surface-area 564.7799 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22413001 291.57863994 -748.80276995 -1222.64594328 473.84317333 -0.12665973 -911.68711625 454.46298625 2.00607562 29.999981911723 29.999981911723 59.999963823447 -30.030133816835 -2.682670570666 -32.712804387502 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 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 -529.4478 -529.3561 -529.3045 -529.2790 -529.2137 -528.3472 -29.6369 -29.3854 -29.2099 -29.0485 -29.0320 -27.2446 -15.5983 -15.2764 -15.1224 -15.0625 -15.0051 -12.8478 -12.2240 -11.9804 -11.7080 -11.5066 -10.7594 -9.5148 -9.4353 -9.3693 -9.3178 -9.3053 -8.3656 -8.2846 3.3596 4.7995 5.4776 5.6977 6.6498 7.0709 8.8111 9.0267 9.5158 10.6972 11.0234 22.4391 23.2027 23.4941 23.9492 24.2848 25.2795 25.6495 26.0520 26.4347 26.6567 26.8862 27.2432 27.6132 28.1379 29.0878 29.2464 29.7705 30.5447 31.8192 31.8764 32.8183 33.1239 33.2700 34.2732 34.7431 36.0802 36.9852 39.0966 39.5558 46.2842 48.2956 48.6586 48.8261 49.0126 49.2306 49.3765 49.4295 49.5408 49.5960 49.6305 49.8721 50.2484 50.3626 50.3783 50.5168 50.9186 51.1844 52.2506 52.5370 53.3963 54.4223 54.9287 55.7122 56.1819 68.6398 68.8697 69.5090 70.0225 71.1838 72.1615 74.6037 74.7968 77.5708 78.2603 78.7102 686.1267 691.8608 693.6369 694.5189 695.4869 698.8748 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975711 0.444289 0.412598 0.442722 0.450913 0.426919 -0.980021 0.431074 -0.952095 0.437712 0.426322 0.424886 -0.938512 0.445826 -0.949292 0.429322 -0.976949 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9757 0.5557 0.5874 0.5573 0.5491 0.5731 8.9800 0.5689 8.9521 0.5623 0.5737 0.5751 8.9385 0.5542 8.9493 0.5707 8.9769 8.0000 1.0000 1.0000 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 8.0000 -0.9757 0.4443 0.4126 0.4427 0.4509 0.4269 -0.9800 0.4311 -0.9521 0.4377 0.4263 0.4249 -0.9385 0.4458 -0.9493 0.4293 -0.9769 1.5976 0.8354 0.8093 0.8390 0.8229 0.8451 1.4838 0.8359 1.5577 0.7921 0.8488 0.8505 1.6039 0.7857 1.5619 0.8084 1.4929 1.5976 0.8354 0.8093 0.8390 0.8229 0.8451 1.4838 0.8359 1.5577 0.7921 0.8488 0.8505 1.6039 0.7857 1.5619 0.8084 1.4929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2427 0.7975 0.2420 0.2558 0.5878 0.5924 0.5568 0.1244 0.7232 0.7377 0.7107 0.1013 0.7917 0.1417 0.1436 0.7123 0.7805 0.7850 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.006002323 -457.182886208542 1.28501 -0.02050 1.26451 0.48080 -0.13530 0.34550 -1.64359 0.26281 -1.38078 1.90392 4.83938 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3828,.4742,-1.435;1.5426,1.1555,-.7164;.2995,.6027,-2.3824;-.7652,1.0402,-.5698;.2942,-.9324,-.9392;.8406,-.9257,1.1562;-2.5257,-1.3022,.2288;-1.6902,-1.7239,-.0197;2.2662,1.5256,-.103;1.907,2.3627,.2046;-2.2992,-.3544,.1796;1.6297,.3692,1.257;.2155,-1.8251,-.4358;.8615,-2.4179,-.8294;-1.4748,1.3175,.1029;-1.0191,1.2375,.9467;1.1776,-.2921,1.811; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.6825487961 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 2.783e-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 0.006 sec Total time needed 0.011 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3828,.4742,-1.435;1.5426,1.1555,-.7164;.2995,.6027,-2.3824;-.7652,1.0402,-.5698;.2942,-.9324,-.9392;.8406,-.9257,1.1562;-2.5257,-1.3022,.2288;-1.6902,-1.7239,-.0197;2.2662,1.5256,-.103;1.907,2.3627,.2046;-2.2992,-.3544,.1796;1.6297,.3692,1.257;.2155,-1.8251,-.4358;.8615,-2.4179,-.8294;-1.4748,1.3175,.1029;-1.0191,1.2375,.9467;1.1776,-.2921,1.811; 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 1247 GEPOL Volume 687.7196 GEPOL Surface-area 565.2855 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22409410 291.68254880 -748.90664290 -1222.89129828 473.98465539 -0.12682764 -911.68829195 454.46419785 2.00607286 29.999983024804 29.999983024804 59.999966049607 -30.030159509566 -2.682724714734 -32.712884224300 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 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 -529.4455 -529.3536 -529.3075 -529.2754 -529.2188 -528.3461 -29.6361 -29.3832 -29.2105 -29.0462 -29.0310 -27.2446 -15.5978 -15.2716 -15.1154 -15.0569 -15.0019 -12.8429 -12.2149 -11.9880 -11.7004 -11.5214 -10.7637 -9.5047 -9.4457 -9.3727 -9.3171 -9.2914 -8.3607 -8.2912 3.3708 4.8035 5.4859 5.6917 6.6354 7.0705 8.7895 9.0266 9.5151 10.7152 11.0244 22.4762 23.2208 23.4622 23.9514 24.2955 25.2902 25.6133 26.0298 26.4520 26.6341 26.8901 27.2452 27.6316 28.1842 29.0574 29.2403 29.7920 30.5199 31.8359 31.8547 32.7898 33.1333 33.2647 34.2644 34.7568 36.0850 37.0008 39.0311 39.4524 46.2924 48.2955 48.6478 48.8298 49.0285 49.2096 49.3449 49.4372 49.5493 49.6095 49.6410 49.8546 50.2652 50.3610 50.3761 50.5218 50.9131 51.1955 52.2840 52.5614 53.3941 54.4214 54.9282 55.7184 56.1241 68.5693 68.8505 69.6088 70.1052 71.1746 72.1758 74.6122 74.7513 77.4889 78.1274 78.7949 686.1283 691.8652 693.6393 694.5002 695.4676 698.8670 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975766 0.444362 0.412538 0.443080 0.450588 0.427073 -0.980235 0.430861 -0.952012 0.437756 0.426548 0.424895 -0.938254 0.445777 -0.949114 0.429029 -0.977125 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9758 0.5556 0.5875 0.5569 0.5494 0.5729 8.9802 0.5691 8.9520 0.5622 0.5735 0.5751 8.9383 0.5542 8.9491 0.5710 8.9771 8.0000 1.0000 1.0000 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 8.0000 -0.9758 0.4444 0.4125 0.4431 0.4506 0.4271 -0.9802 0.4309 -0.9520 0.4378 0.4265 0.4249 -0.9383 0.4458 -0.9491 0.4290 -0.9771 1.5969 0.8350 0.8093 0.8384 0.8233 0.8451 1.4837 0.8360 1.5576 0.7919 0.8485 0.8504 1.6043 0.7857 1.5623 0.8089 1.4931 1.5969 0.8350 0.8093 0.8384 0.8233 0.8451 1.4837 0.8360 1.5576 0.7919 0.8485 0.8504 1.6043 0.7857 1.5623 0.8089 1.4931 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2422 0.7976 0.2413 0.2565 0.5880 0.5926 0.5565 0.1248 0.7227 0.7378 0.7104 0.1014 0.7918 0.1416 0.1435 0.7124 0.7806 0.7850 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.006000237 -457.182824026485 1.28141 -0.01905 1.26235 0.50471 -0.13482 0.36989 -1.69913 0.26454 -1.43459 1.94638 4.94732 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3826,.476,-1.4343;1.5468,1.1503,-.7158;.2994,.6041,-2.3818;-.7699,1.0349,-.5711;.2986,-.931,-.9382;.8391,-.9246,1.1558;-2.529,-1.3005,.2137;-1.689,-1.7238,-.0134;2.2671,1.527,-.1027;1.9032,2.3628,.2023;-2.2959,-.3543,.1915;1.6269,.3711,1.2568;.2147,-1.8244,-.4369;.8601,-2.4186,-.8292;-1.475,1.3198,.1028;-1.0183,1.2371,.9457;1.1816,-.2945,1.8109; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.6429787218 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 2.781e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3826,.476,-1.4343;1.5468,1.1503,-.7158;.2994,.6041,-2.3818;-.7699,1.0349,-.5711;.2986,-.931,-.9382;.8391,-.9246,1.1558;-2.529,-1.3005,.2137;-1.689,-1.7238,-.0134;2.2671,1.527,-.1027;1.9032,2.3628,.2023;-2.2959,-.3543,.1915;1.6269,.3711,1.2568;.2147,-1.8244,-.4369;.8601,-2.4186,-.8292;-1.475,1.3198,.1028;-1.0183,1.2371,.9457;1.1816,-.2945,1.8109; 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 1249 GEPOL Volume 687.5699 GEPOL Surface-area 564.9257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22414500 291.64297872 -748.86712372 -1222.79187656 473.92475283 -0.12674678 -911.69056520 454.46642020 2.00606805 29.999982298912 29.999982298912 59.999964597824 -30.030553366106 -2.682734055265 -32.713287421371 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 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 -529.4464 -529.3559 -529.3045 -529.2767 -529.2102 -528.3457 -29.6382 -29.3866 -29.2114 -29.0485 -29.0342 -27.2445 -15.5988 -15.2738 -15.1202 -15.0632 -15.0068 -12.8437 -12.2199 -11.9847 -11.7046 -11.5136 -10.7629 -9.5098 -9.4391 -9.3692 -9.3194 -9.3001 -8.3626 -8.2883 3.3666 4.8030 5.4824 5.6944 6.6481 7.0729 8.8079 9.0314 9.5171 10.7135 11.0267 22.4577 23.2153 23.4778 23.9526 24.2933 25.2912 25.6294 26.0423 26.4452 26.6501 26.8898 27.2440 27.6220 28.1684 29.0693 29.2448 29.7822 30.5313 31.8308 31.8597 32.7991 33.1311 33.2598 34.2651 34.7488 36.0855 36.9965 39.0750 39.5085 46.2890 48.2985 48.6518 48.8277 49.0233 49.2201 49.3644 49.4304 49.5450 49.5978 49.6351 49.8617 50.2571 50.3612 50.3787 50.5176 50.9142 51.1897 52.2713 52.5503 53.3957 54.4353 54.9345 55.7198 56.1540 68.6292 68.8680 69.5623 70.0872 71.1861 72.1711 74.6231 74.8055 77.5311 78.2012 78.7703 686.1298 691.8740 693.6433 694.5165 695.4919 698.8810 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975734 0.444273 0.412568 0.442925 0.450748 0.427104 -0.980071 0.430890 -0.952006 0.437751 0.426417 0.424866 -0.938346 0.445802 -0.949289 0.429202 -0.977101 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9757 0.5557 0.5874 0.5571 0.5493 0.5729 8.9801 0.5691 8.9520 0.5622 0.5736 0.5751 8.9383 0.5542 8.9493 0.5708 8.9771 8.0000 1.0000 1.0000 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 8.0000 -0.9757 0.4443 0.4126 0.4429 0.4507 0.4271 -0.9801 0.4309 -0.9520 0.4378 0.4264 0.4249 -0.9383 0.4458 -0.9493 0.4292 -0.9771 1.5971 0.8352 0.8093 0.8386 0.8231 0.8450 1.4838 0.8361 1.5576 0.7919 0.8487 0.8505 1.6042 0.7857 1.5620 0.8086 1.4929 1.5971 0.8352 0.8093 0.8386 0.8231 0.8450 1.4838 0.8361 1.5576 0.7919 0.8487 0.8505 1.6042 0.7857 1.5620 0.8086 1.4929 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2423 0.7976 0.2416 0.2563 0.5881 0.5925 0.5565 0.1246 0.7228 0.7378 0.7107 0.1015 0.7918 0.1415 0.1436 0.7125 0.7806 0.7850 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.006000984 -457.182892272788 1.28056 -0.01885 1.26172 0.49152 -0.13515 0.35637 -1.66276 0.26439 -1.39836 1.91686 4.87227 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3819,.4809,-1.4318;1.5606,1.1337,-.714;.2983,.6079,-2.3795;-.7769,1.029,-.5721;.3058,-.9271,-.9352;.8409,-.9249,1.1557;-2.5278,-1.3005,.2199;-1.6901,-1.7231,-.0185;2.2708,1.5305,-.1014;1.8928,2.3627,.1962;-2.2968,-.3533,.1883;1.6252,.3732,1.2564;.2142,-1.8219,-.4372;.856,-2.4194,-.8307;-1.4764,1.3231,.1036;-1.0189,1.2348,.9457;1.1831,-.2944,1.8108; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.5821924731 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 2.783e-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 -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3819,.4809,-1.4318;1.5606,1.1337,-.714;.2983,.6079,-2.3795;-.7769,1.029,-.5721;.3058,-.9271,-.9352;.8409,-.9249,1.1557;-2.5278,-1.3005,.2199;-1.6901,-1.7231,-.0185;2.2708,1.5305,-.1014;1.8928,2.3627,.1962;-2.2968,-.3533,.1883;1.6252,.3732,1.2564;.2142,-1.8219,-.4372;.856,-2.4194,-.8307;-1.4764,1.3231,.1036;-1.0189,1.2348,.9457;1.1831,-.2944,1.8108; 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 1251 GEPOL Volume 687.7841 GEPOL Surface-area 564.9924 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22413670 291.58219247 -748.80632918 -1222.65586234 473.84953316 -0.12662224 -911.68675876 454.46262206 2.00607644 29.999983001953 29.999983001953 59.999966003905 -30.030026437359 -2.682666033054 -32.712692470412 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 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 -529.4501 -529.3539 -529.3049 -529.2809 -529.2173 -528.3468 -29.6372 -29.3853 -29.2099 -29.0481 -29.0320 -27.2441 -15.5983 -15.2805 -15.1244 -15.0601 -15.0008 -12.8479 -12.2227 -11.9791 -11.7136 -11.5057 -10.7594 -9.5097 -9.4404 -9.3695 -9.3221 -9.3033 -8.3654 -8.2825 3.3623 4.8019 5.4823 5.6973 6.6362 7.0710 8.7967 9.0239 9.5208 10.7042 11.0245 22.4443 23.2063 23.4739 23.9572 24.2844 25.2809 25.6654 26.0440 26.4511 26.6432 26.8805 27.2452 27.6299 28.1158 29.0866 29.2455 29.7679 30.5410 31.8281 31.8723 32.8302 33.1412 33.2745 34.2483 34.7400 36.1150 36.9835 39.0604 39.5269 46.2836 48.2870 48.6577 48.8276 49.0111 49.2196 49.3619 49.4419 49.5404 49.6021 49.6352 49.8642 50.2568 50.3623 50.3764 50.5107 50.9195 51.1845 52.2439 52.5444 53.4009 54.4488 54.9289 55.7007 56.1520 68.6164 68.8573 69.5320 70.0021 71.1974 72.1626 74.5992 74.7654 77.5872 78.2942 78.6803 686.1233 691.8557 693.6400 694.5306 695.4571 698.8746 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975724 0.444295 0.412603 0.442760 0.451062 0.427203 -0.980045 0.430872 -0.952086 0.437750 0.426304 0.424779 -0.938291 0.445806 -0.949519 0.429076 -0.976843 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9757 0.5557 0.5874 0.5572 0.5489 0.5728 8.9800 0.5691 8.9521 0.5622 0.5737 0.5752 8.9383 0.5542 8.9495 0.5709 8.9768 8.0000 1.0000 1.0000 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 8.0000 -0.9757 0.4443 0.4126 0.4428 0.4511 0.4272 -0.9800 0.4309 -0.9521 0.4378 0.4263 0.4248 -0.9383 0.4458 -0.9495 0.4291 -0.9768 1.5977 0.8355 0.8093 0.8389 0.8226 0.8449 1.4838 0.8362 1.5576 0.7921 0.8487 0.8505 1.6045 0.7857 1.5614 0.8088 1.4932 1.5977 0.8355 0.8093 0.8389 0.8226 0.8449 1.4838 0.8362 1.5576 0.7921 0.8487 0.8505 1.6045 0.7857 1.5614 0.8088 1.4932 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2423 0.7975 0.2423 0.2559 0.5883 0.5921 0.5564 0.1246 0.7227 0.7375 0.7108 0.1018 0.7917 0.1413 0.1434 0.7127 0.7806 0.7851 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.006002197 -457.182871214060 1.27122 -0.01796 1.25326 0.45731 -0.13605 0.32126 -1.68721 0.26358 -1.42363 1.92369 4.88964 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3822,.479,-1.4324;1.5563,1.1397,-.7149;.2981,.6057,-2.3801;-.7734,1.0329,-.5718;.3022,-.9283,-.9355;.8415,-.9248,1.156;-2.5291,-1.3008,.213;-1.6889,-1.7234,-.0157;2.2702,1.5294,-.1023;1.8974,2.3628,.1985;-2.2961,-.3542,.1929;1.6258,.3731,1.257;.2152,-1.8224,-.4355;.8555,-2.4195,-.832;-1.4768,1.3213,.1023;-1.0206,1.2353,.9454;1.1834,-.2943,1.8112; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.5916155542 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 2.782e-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 0.007 sec Total time needed 0.015 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3822,.479,-1.4324;1.5563,1.1397,-.7149;.2981,.6057,-2.3801;-.7734,1.0329,-.5718;.3022,-.9283,-.9355;.8415,-.9248,1.156;-2.5291,-1.3008,.213;-1.6889,-1.7234,-.0157;2.2702,1.5294,-.1023;1.8974,2.3628,.1985;-2.2961,-.3542,.1929;1.6258,.3731,1.257;.2152,-1.8224,-.4355;.8555,-2.4195,-.832;-1.4768,1.3213,.1023;-1.0206,1.2353,.9454;1.1834,-.2943,1.8112; 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 1250 GEPOL Volume 687.6465 GEPOL Surface-area 564.8710 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22414646 291.59161555 -748.81576201 -1222.68037290 473.86461089 -0.12668867 -911.68857879 454.46443233 2.00607245 29.999982050083 29.999982050083 59.999964100167 -30.030265403633 -2.682701341035 -32.712966744668 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 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 -529.4483 -529.3531 -529.3066 -529.2777 -529.2142 -528.3466 -29.6376 -29.3860 -29.2104 -29.0480 -29.0333 -27.2445 -15.5987 -15.2796 -15.1220 -15.0624 -15.0038 -12.8454 -12.2215 -11.9805 -11.7101 -11.5091 -10.7607 -9.5098 -9.4376 -9.3682 -9.3212 -9.3040 -8.3634 -8.2861 3.3639 4.8025 5.4802 5.6963 6.6449 7.0717 8.8066 9.0298 9.5180 10.7069 11.0240 22.4477 23.2088 23.4759 23.9527 24.2875 25.2872 25.6501 26.0459 26.4492 26.6492 26.8846 27.2450 27.6240 28.1352 29.0792 29.2476 29.7730 30.5352 31.8301 31.8640 32.8222 33.1344 33.2700 34.2486 34.7427 36.0957 36.9815 39.0721 39.5279 46.2855 48.2946 48.6558 48.8286 49.0153 49.2194 49.3694 49.4336 49.5411 49.5986 49.6344 49.8590 50.2545 50.3607 50.3770 50.5138 50.9168 51.1884 52.2539 52.5431 53.3972 54.4503 54.9358 55.7111 56.1555 68.6355 68.8677 69.5379 70.0310 71.1938 72.1662 74.6127 74.7923 77.5667 78.2682 78.7171 686.1263 691.8665 693.6389 694.5262 695.4791 698.8800 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975722 0.444352 0.412595 0.442811 0.450899 0.427226 -0.980136 0.430847 -0.952100 0.437783 0.426307 0.424759 -0.938232 0.445820 -0.949375 0.429162 -0.976994 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9757 0.5556 0.5874 0.5572 0.5491 0.5728 8.9801 0.5692 8.9521 0.5622 0.5737 0.5752 8.9382 0.5542 8.9494 0.5708 8.9770 8.0000 1.0000 1.0000 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 8.0000 -0.9757 0.4444 0.4126 0.4428 0.4509 0.4272 -0.9801 0.4308 -0.9521 0.4378 0.4263 0.4248 -0.9382 0.4458 -0.9494 0.4292 -0.9770 1.5975 0.8354 0.8093 0.8388 0.8228 0.8449 1.4836 0.8362 1.5576 0.7920 0.8488 0.8505 1.6046 0.7857 1.5617 0.8086 1.4930 1.5975 0.8354 0.8093 0.8388 0.8228 0.8449 1.4836 0.8362 1.5576 0.7920 0.8488 0.8505 1.6046 0.7857 1.5617 0.8086 1.4930 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2422 0.7975 0.2421 0.2561 0.5883 0.5922 0.5563 0.1247 0.7227 0.7375 0.7107 0.1018 0.7917 0.1413 0.1436 0.7127 0.7806 0.7851 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.006000808 -457.182886414332 1.27295 -0.01762 1.25534 0.47080 -0.13512 0.33567 -1.66936 0.26346 -1.40591 1.91445 4.86615 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3822,.479,-1.4324;1.5563,1.1397,-.7149;.2981,.6057,-2.3801;-.7734,1.0329,-.5718;.3022,-.9283,-.9355;.8415,-.9248,1.156;-2.5291,-1.3008,.213;-1.6889,-1.7234,-.0157;2.2702,1.5294,-.1023;1.8974,2.3628,.1985;-2.2961,-.3542,.1929;1.6258,.3731,1.257;.2152,-1.8224,-.4355;.8555,-2.4195,-.832;-1.4768,1.3213,.1023;-1.0206,1.2353,.9454;1.1834,-.2943,1.8112; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 291.5916155542 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 2.782e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3822,.479,-1.4324;1.5563,1.1397,-.7149;.2981,.6057,-2.3801;-.7734,1.0329,-.5718;.3022,-.9283,-.9355;.8415,-.9248,1.156;-2.5291,-1.3008,.213;-1.6889,-1.7234,-.0157;2.2702,1.5294,-.1023;1.8974,2.3628,.1985;-2.2961,-.3542,.1929;1.6258,.3731,1.257;.2152,-1.8224,-.4355;.8555,-2.4195,-.832;-1.4768,1.3213,.1023;-1.0206,1.2353,.9454;1.1834,-.2943,1.8112; 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 1250 GEPOL Volume 687.6465 GEPOL Surface-area 564.8710 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22415432 291.59161555 -748.81576987 -1222.68019353 473.86442365 -0.12668526 -911.68837340 454.46421908 2.00607294 29.999982063281 29.999982063281 59.999964126562 -30.030286170433 -2.682701826755 -32.712987997188 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 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 -529.4478 -529.3540 -529.3062 -529.2787 -529.2111 -528.3470 -29.6374 -29.3856 -29.2103 -29.0478 -29.0327 -27.2446 -15.5986 -15.2793 -15.1220 -15.0620 -15.0035 -12.8456 -12.2212 -11.9807 -11.7104 -11.5086 -10.7607 -9.5094 -9.4379 -9.3684 -9.3205 -9.3038 -8.3639 -8.2857 3.3640 4.8027 5.4804 5.6964 6.6451 7.0718 8.8069 9.0297 9.5180 10.7067 11.0242 22.4477 23.2089 23.4760 23.9530 24.2874 25.2872 25.6501 26.0461 26.4491 26.6499 26.8848 27.2454 27.6241 28.1350 29.0794 29.2480 29.7730 30.5353 31.8303 31.8641 32.8222 33.1346 33.2701 34.2485 34.7429 36.0958 36.9814 39.0724 39.5281 46.2856 48.2948 48.6564 48.8283 49.0154 49.2194 49.3694 49.4335 49.5410 49.5996 49.6343 49.8590 50.2545 50.3608 50.3779 50.5137 50.9167 51.1882 52.2538 52.5431 53.3972 54.4509 54.9357 55.7110 56.1555 68.6362 68.8676 69.5378 70.0311 71.1938 72.1661 74.6128 74.7929 77.5667 78.2680 78.7170 686.1263 691.8669 693.6397 694.5264 695.4792 698.8798 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975728 0.444335 0.412598 0.442814 0.450903 0.427230 -0.980115 0.430831 -0.952085 0.437783 0.426300 0.424764 -0.938227 0.445815 -0.949386 0.429172 -0.977004 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9757 0.5557 0.5874 0.5572 0.5491 0.5728 8.9801 0.5692 8.9521 0.5622 0.5737 0.5752 8.9382 0.5542 8.9494 0.5708 8.9770 8.0000 1.0000 1.0000 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 8.0000 -0.9757 0.4443 0.4126 0.4428 0.4509 0.4272 -0.9801 0.4308 -0.9521 0.4378 0.4263 0.4248 -0.9382 0.4458 -0.9494 0.4292 -0.9770 1.5975 0.8354 0.8093 0.8388 0.8228 0.8449 1.4837 0.8362 1.5576 0.7920 0.8488 0.8505 1.6046 0.7857 1.5617 0.8086 1.4930 1.5975 0.8354 0.8093 0.8388 0.8228 0.8449 1.4837 0.8362 1.5576 0.7920 0.8488 0.8505 1.6046 0.7857 1.5617 0.8086 1.4930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2422 0.7975 0.2421 0.2561 0.5883 0.5922 0.5563 0.1247 0.7227 0.7375 0.7107 0.1018 0.7917 0.1413 0.1436 0.7127 0.7806 0.7851 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.006000808 -457.182894275357 1.27295 -0.01759 1.25537 0.47080 -0.13504 0.33576 -1.66936 0.26348 -1.40589 1.91447 4.86619