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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.4973,-.0233,2.1107;-.3559,.4192,2.1332;.3273,-.8317,1.5787;-1.3036,.0706,-1.2084;-.0183,-2.1052,.4233;.7517,-2.0399,-.1538;-.2319,1.2861,-1.7508;-.6969,2.1177,-1.6167;-.729,-1.6244,-.0666;.5037,1.3045,-1.0922;-1.8826,-.6447,-.8546;-2.1918,-1.1191,-1.6278;1.7445,1.3149,.0897;1.323,.8591,.8535;1.8169,2.234,.3607; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 211.2708106748 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 3.388e-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 0.007 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.4973,-.0233,2.1107;-.3559,.4192,2.1332;.3273,-.8317,1.5787;-1.3036,.0706,-1.2084;-.0183,-2.1052,.4233;.7517,-2.0399,-.1538;-.2319,1.2861,-1.7508;-.6969,2.1177,-1.6167;-.729,-1.6244,-.0666;.5037,1.3045,-1.0922;-1.8826,-.6447,-.8546;-2.1918,-1.1191,-1.6278;1.7445,1.3149,.0897;1.323,.8591,.8535;1.8169,2.234,.3607; 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 1122 GEPOL Volume 593.4215 GEPOL Surface-area 502.9230 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42637461 211.27081067 -592.69718528 -946.12383869 353.42665341 -0.05230752 -760.51161549 379.08524089 2.00617574 25.000003141922 25.000003141922 50.000006283844 -25.062051220848 -2.230946186238 -27.292997407086 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 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 -530.0604 -530.0563 -530.0177 -529.9935 -529.9905 -30.4306 -30.1247 -30.0900 -29.6187 -29.5649 -15.9605 -15.8965 -15.8204 -15.7470 -15.7037 -12.8999 -12.7801 -12.2015 -12.1332 -11.7358 -10.0276 -9.9759 -9.9249 -9.8915 -9.8291 3.1912 4.6753 4.7783 5.3225 5.6612 7.9425 8.4112 8.5661 9.7485 9.8356 22.1885 23.0633 23.5303 23.9271 24.3965 25.1033 25.2473 26.0924 26.5693 27.1038 27.4509 27.6835 28.2052 28.7045 29.4860 31.4594 31.5987 31.7832 32.2697 33.0260 33.3366 33.7727 34.0848 37.0357 37.7048 47.5859 47.7088 48.1807 48.2764 48.4108 48.5912 48.6079 48.6805 48.7412 48.8411 49.0041 49.0580 49.3817 49.4659 49.5527 51.3445 51.7573 53.8292 54.1809 54.2958 67.9380 68.5908 68.6766 69.5814 69.9980 74.1831 74.5634 74.9454 75.3936 75.8973 688.2976 688.3925 694.7016 694.9126 696.0024 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.912747 0.457091 0.458011 0.460859 -0.918732 0.455382 -0.918210 0.457624 0.458806 0.460777 -0.919045 0.458399 -0.915116 0.457542 0.459359 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9127 0.5429 0.5420 0.5391 8.9187 0.5446 8.9182 0.5424 0.5412 0.5392 8.9190 0.5416 8.9151 0.5425 0.5406 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 -0.9127 0.4571 0.4580 0.4609 -0.9187 0.4554 -0.9182 0.4576 0.4588 0.4608 -0.9190 0.4584 -0.9151 0.4575 0.4594 1.6299 0.7757 0.8175 0.8153 1.6214 0.7772 1.6225 0.7747 0.8177 0.8155 1.6220 0.7741 1.6260 0.8187 0.7734 1.6299 0.7757 0.8175 0.8153 1.6214 0.7772 1.6225 0.7747 0.8177 0.8155 1.6220 0.7741 1.6260 0.8187 0.7734 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7759 0.6592 0.1628 0.1602 0.1651 0.6488 0.7772 0.6505 0.7754 0.6501 0.1658 0.1654 0.7752 0.6548 0.7741 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.004345180 -381.394581501746 -0.64329 -0.00138 -0.64467 1.44343 0.05787 1.50129 -0.72910 -0.01153 -0.74063 1.79388 4.55969 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.4988,-.026,2.1062;-.351,.4248,2.1384;.3163,-.8346,1.5764;-1.3049,.0763,-1.199;-.0188,-2.1076,.4241;.7513,-2.0436,-.1501;-.2328,1.288,-1.7541;-.6987,2.1184,-1.6168;-.7266,-1.6257,-.0672;.5025,1.3055,-1.0962;-1.8834,-.6437,-.8521;-2.1807,-1.1207,-1.6322;1.7431,1.315,.0878;1.3243,.8573,.8518;1.8152,2.2342,.362; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 211.2531508053 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 3.394e-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 0.009 sec Total time needed 0.014 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.4988,-.026,2.1062;-.351,.4248,2.1384;.3163,-.8346,1.5764;-1.3049,.0763,-1.199;-.0188,-2.1076,.4241;.7513,-2.0436,-.1501;-.2328,1.288,-1.7541;-.6987,2.1184,-1.6168;-.7266,-1.6257,-.0672;.5025,1.3055,-1.0962;-1.8834,-.6437,-.8521;-2.1807,-1.1207,-1.6322;1.7431,1.315,.0878;1.3243,.8573,.8518;1.8152,2.2342,.362; 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 1126 GEPOL Volume 593.5209 GEPOL Surface-area 503.0249 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42652066 211.25315081 -592.67967147 -946.09301302 353.41334155 -0.05241858 -760.50635453 379.07983387 2.00619048 25.000003691940 25.000003691940 50.000007383880 -25.061033754291 -2.230883190422 -27.291916944713 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 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 -530.0589 -530.0571 -530.0199 -530.0014 -529.9964 -30.4261 -30.1085 -30.0967 -29.6140 -29.5644 -15.9457 -15.8768 -15.8196 -15.7581 -15.7008 -12.8989 -12.7770 -12.2087 -12.1263 -11.7412 -10.0277 -9.9739 -9.9237 -9.8924 -9.8286 3.1896 4.6693 4.7687 5.3244 5.6520 7.9336 8.4158 8.5639 9.7557 9.8267 22.1886 23.0741 23.5333 23.9105 24.3991 25.0891 25.2408 26.0976 26.5593 27.1059 27.4550 27.6896 28.1966 28.6976 29.4957 31.4479 31.5967 31.7727 32.2857 33.0164 33.3092 33.7833 34.0790 37.0693 37.6861 47.5959 47.7026 48.1891 48.2764 48.4030 48.5920 48.6106 48.6869 48.7455 48.8387 49.0064 49.0605 49.3834 49.4679 49.5552 51.3362 51.7364 53.8261 54.2016 54.2781 67.9413 68.6082 68.6952 69.4499 70.0021 74.1691 74.5183 74.9939 75.3919 75.8615 688.3001 688.3800 694.7227 694.9149 695.9980 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.913119 0.457076 0.458177 0.460550 -0.918468 0.455564 -0.918093 0.457657 0.458816 0.460726 -0.918789 0.458457 -0.915325 0.457510 0.459261 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9131 0.5429 0.5418 0.5394 8.9185 0.5444 8.9181 0.5423 0.5412 0.5393 8.9188 0.5415 8.9153 0.5425 0.5407 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 -0.9131 0.4571 0.4582 0.4606 -0.9185 0.4556 -0.9181 0.4577 0.4588 0.4607 -0.9188 0.4585 -0.9153 0.4575 0.4593 1.6294 0.7757 0.8172 0.8156 1.6218 0.7770 1.6229 0.7747 0.8178 0.8156 1.6224 0.7741 1.6257 0.8188 0.7735 1.6294 0.7757 0.8172 0.8156 1.6218 0.7770 1.6229 0.7747 0.8178 0.8156 1.6224 0.7741 1.6257 0.8188 0.7735 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7758 0.6583 0.1630 0.1607 0.1650 0.6491 0.7771 0.6505 0.7754 0.6505 0.1659 0.1652 0.7752 0.6547 0.7743 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.004345120 -381.394709568166 -0.63780 -0.00140 -0.63919 1.44874 0.05469 1.50344 -0.71309 -0.01231 -0.72540 1.78748 4.54342 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.5027,-.0279,2.1069;-.3468,.4236,2.1458;.3208,-.8345,1.5718;-1.2986,.0734,-1.2047;-.0226,-2.1075,.4289;.7465,-2.0483,-.1459;-.2336,1.2934,-1.7575;-.7024,2.1216,-1.6169;-.7297,-1.6268,-.0633;.5002,1.3105,-1.0989;-1.8836,-.6398,-.8542;-2.1745,-1.1236,-1.6343;1.7418,1.3138,.0874;1.3208,.8568,.8508;1.8134,2.2331,.363; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 211.1842858917 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 3.389e-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 0.006 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.5027,-.0279,2.1069;-.3468,.4236,2.1458;.3208,-.8345,1.5718;-1.2986,.0734,-1.2047;-.0226,-2.1075,.4289;.7465,-2.0483,-.1459;-.2336,1.2934,-1.7575;-.7024,2.1216,-1.6169;-.7297,-1.6268,-.0633;.5002,1.3105,-1.0989;-1.8836,-.6398,-.8542;-2.1745,-1.1236,-1.6343;1.7418,1.3138,.0874;1.3208,.8568,.8508;1.8134,2.2331,.363; 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 1126 GEPOL Volume 593.4521 GEPOL Surface-area 502.7414 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42654576 211.18428589 -592.61083166 -945.95357130 353.34273965 -0.05254013 -760.50395508 379.07740932 2.00619698 25.000003097857 25.000003097857 50.000006195714 -25.060636144860 -2.230845204200 -27.291481349061 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 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 -530.0558 -530.0536 -530.0226 -530.0083 -530.0030 -30.4248 -30.1033 -30.1002 -29.6094 -29.5684 -15.9413 -15.8709 -15.8167 -15.7628 -15.6969 -12.8976 -12.7748 -12.2125 -12.1223 -11.7507 -10.0206 -9.9778 -9.9259 -9.8906 -9.8331 3.1902 4.6626 4.7621 5.3286 5.6468 7.9261 8.4242 8.5611 9.7608 9.8194 22.1938 23.0817 23.5314 23.8933 24.4070 25.0893 25.2451 26.1070 26.5568 27.1163 27.4665 27.6980 28.1817 28.6911 29.4938 31.4674 31.6034 31.7585 32.2904 33.0174 33.2829 33.7876 34.0618 37.0663 37.6980 47.5988 47.7102 48.1954 48.2763 48.3932 48.5917 48.6131 48.6916 48.7461 48.8363 49.0065 49.0591 49.3812 49.4767 49.5464 51.3317 51.7378 53.8240 54.2106 54.2555 67.9514 68.5899 68.7070 69.4377 69.9902 74.1921 74.5433 74.9840 75.3831 75.7982 688.3054 688.3815 694.7485 694.9048 695.9964 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.913657 0.457047 0.458380 0.460393 -0.917796 0.455916 -0.917846 0.457715 0.458811 0.460690 -0.918832 0.458246 -0.915528 0.457406 0.459054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9137 0.5430 0.5416 0.5396 8.9178 0.5441 8.9178 0.5423 0.5412 0.5393 8.9188 0.5418 8.9155 0.5426 0.5409 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 -0.9137 0.4570 0.4584 0.4604 -0.9178 0.4559 -0.9178 0.4577 0.4588 0.4607 -0.9188 0.4582 -0.9155 0.4574 0.4591 1.6287 0.7758 0.8170 0.8157 1.6230 0.7767 1.6231 0.7746 0.8179 0.8156 1.6222 0.7743 1.6252 0.8189 0.7737 1.6287 0.7758 0.8170 0.8157 1.6230 0.7767 1.6231 0.7746 0.8179 0.8156 1.6222 0.7743 1.6252 0.8189 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7758 0.6570 0.1634 0.1616 0.1650 0.6493 0.7768 0.6510 0.7754 0.6509 0.1655 0.1649 0.7754 0.6544 0.7745 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.004342144 -381.394725229311 -0.63222 -0.00201 -0.63423 1.43318 0.04979 1.48297 -0.71228 -0.01295 -0.72523 1.76845 4.49504 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.5027,-.0279,2.1069;-.3468,.4236,2.1458;.3208,-.8345,1.5718;-1.2986,.0734,-1.2047;-.0226,-2.1075,.4289;.7465,-2.0483,-.1459;-.2336,1.2934,-1.7575;-.7024,2.1216,-1.6169;-.7297,-1.6268,-.0633;.5002,1.3105,-1.0989;-1.8836,-.6398,-.8542;-2.1745,-1.1236,-1.6343;1.7418,1.3138,.0874;1.3208,.8568,.8508;1.8134,2.2331,.363; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 211.1842858917 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 3.389e-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 0.011 sec Total time needed 0.016 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.5027,-.0279,2.1069;-.3468,.4236,2.1458;.3208,-.8345,1.5718;-1.2986,.0734,-1.2047;-.0226,-2.1075,.4289;.7465,-2.0483,-.1459;-.2336,1.2934,-1.7575;-.7024,2.1216,-1.6169;-.7297,-1.6268,-.0633;.5002,1.3105,-1.0989;-1.8836,-.6398,-.8542;-2.1745,-1.1236,-1.6343;1.7418,1.3138,.0874;1.3208,.8568,.8508;1.8134,2.2331,.363; 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 1126 GEPOL Volume 593.4521 GEPOL Surface-area 502.7414 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42656131 211.18428589 -592.61084720 -945.95441358 353.34356638 -0.05253950 -760.50505252 379.07849121 2.00619415 25.000003099323 25.000003099323 50.000006198647 -25.060664996672 -2.230846211808 -27.291511208480 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 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 -530.0600 -530.0578 -530.0201 -530.0141 -529.9988 -30.4255 -30.1044 -30.1004 -29.6102 -29.5690 -15.9420 -15.8712 -15.8166 -15.7631 -15.6980 -12.8980 -12.7755 -12.2125 -12.1235 -11.7513 -10.0216 -9.9780 -9.9257 -9.8923 -9.8332 3.1900 4.6624 4.7616 5.3286 5.6462 7.9259 8.4238 8.5606 9.7602 9.8190 22.1936 23.0816 23.5314 23.8929 24.4067 25.0884 25.2451 26.1071 26.5564 27.1159 27.4664 27.6976 28.1810 28.6910 29.4935 31.4664 31.6030 31.7579 32.2902 33.0167 33.2822 33.7874 34.0611 37.0659 37.6975 47.5982 47.7096 48.1947 48.2761 48.3933 48.5910 48.6126 48.6909 48.7457 48.8358 49.0063 49.0585 49.3812 49.4757 49.5460 51.3312 51.7374 53.8236 54.2098 54.2554 67.9507 68.5894 68.7070 69.4365 69.9900 74.1917 74.5425 74.9834 75.3834 75.7979 688.3035 688.3807 694.7470 694.9037 695.9951 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.913751 0.457089 0.458378 0.460417 -0.917719 0.455937 -0.917788 0.457700 0.458821 0.460683 -0.918893 0.458223 -0.915571 0.457435 0.459038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9138 0.5429 0.5416 0.5396 8.9177 0.5441 8.9178 0.5423 0.5412 0.5393 8.9189 0.5418 8.9156 0.5426 0.5410 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 -0.9138 0.4571 0.4584 0.4604 -0.9177 0.4559 -0.9178 0.4577 0.4588 0.4607 -0.9189 0.4582 -0.9156 0.4574 0.4590 1.6286 0.7757 0.8170 0.8157 1.6232 0.7766 1.6232 0.7746 0.8178 0.8156 1.6221 0.7743 1.6251 0.8189 0.7737 1.6286 0.7757 0.8170 0.8157 1.6232 0.7766 1.6232 0.7746 0.8178 0.8156 1.6221 0.7743 1.6251 0.8189 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7758 0.6569 0.1635 0.1617 0.1650 0.6493 0.7768 0.6511 0.7754 0.6509 0.1654 0.1648 0.7754 0.6544 0.7745 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.004342144 -381.394740772249 -0.63222 -0.00201 -0.63423 1.43318 0.04967 1.48285 -0.71228 -0.01304 -0.72532 1.76838 4.49487