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:1.5277,-1.3894,-.6632;1.6824,-.4281,-.5053;.9672,-1.4098,-1.4463;-2.865,-.0024,.581;-.3465,-1.7348,1.2741;.3636,-1.6709,.5939;1.8143,1.2574,-.1914;.8805,1.5579,-.2956;-.0632,-1.1222,1.9615;2.2847,1.6525,-.9336;-2.1923,-.2458,-.0622;-1.5596,-.81,.4386;-.7641,2.019,-.4811;-1.2976,1.2027,-.3384;-.9588,2.5714,.2815; 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 209.8950174665 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:1.5277,-1.3894,-.6632;1.6824,-.4281,-.5053;.9672,-1.4098,-1.4463;-2.865,-.0024,.581;-.3465,-1.7348,1.2741;.3636,-1.6709,.5939;1.8143,1.2574,-.1914;.8805,1.5579,-.2956;-.0632,-1.1222,1.9615;2.2847,1.6525,-.9336;-2.1923,-.2458,-.0622;-1.5596,-.81,.4386;-.7641,2.019,-.4811;-1.2976,1.2027,-.3384;-.9588,2.5714,.2815; 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 1112 GEPOL Volume 594.6827 GEPOL Surface-area 503.8531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42663413 209.89501747 -591.32165160 -943.41844554 352.09679394 -0.05249501 -760.49958037 379.07294624 2.00620906 25.000010196764 25.000010196764 50.000020393528 -25.060014483517 -2.230614995073 -27.290629478590 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 -530.0489 -530.0435 -530.0228 -530.0224 -530.0153 -30.4105 -30.0991 -30.0920 -29.6032 -29.5743 -15.9218 -15.8565 -15.8293 -15.7437 -15.7070 -12.8936 -12.8125 -12.2044 -12.0948 -11.7349 -10.0193 -9.9745 -9.9256 -9.8946 -9.8361 3.2240 4.6177 4.7187 5.3828 5.6289 7.8477 8.4633 8.5486 9.7859 9.8110 22.2236 23.1677 23.5507 23.8066 24.4014 25.1059 25.2646 26.1227 26.5632 27.1457 27.4656 27.6409 28.1937 28.6487 29.4939 31.5009 31.5377 31.7201 32.2706 33.0253 33.0579 33.8258 34.0304 37.0049 37.6209 47.5840 47.7453 48.2041 48.2843 48.3779 48.5839 48.6089 48.6868 48.7537 48.8404 48.9901 49.0236 49.3684 49.4581 49.5104 51.4800 51.8146 53.8141 54.2291 54.2731 67.8984 68.4581 68.8105 69.3876 69.9967 74.1885 74.5927 75.0089 75.4016 75.7257 688.3358 688.3727 694.7705 694.8269 695.8689 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 -0.916705 0.459322 0.456392 0.458503 -0.914797 0.459011 -0.918831 0.460538 0.456767 0.458049 -0.916157 0.457748 -0.917547 0.459945 0.457761 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 8.9167 0.5407 0.5436 0.5415 8.9148 0.5410 8.9188 0.5395 0.5432 0.5420 8.9162 0.5423 8.9175 0.5401 0.5422 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 -0.9167 0.4593 0.4564 0.4585 -0.9148 0.4590 -0.9188 0.4605 0.4568 0.4580 -0.9162 0.4577 -0.9175 0.4599 0.4578 1.6250 0.8171 0.7760 0.7741 1.6272 0.8164 1.6216 0.8155 0.7758 0.7744 1.6240 0.8186 1.6230 0.8165 0.7745 1.6250 0.8171 0.7760 0.7741 1.6272 0.8164 1.6216 0.8155 0.7758 0.7744 1.6240 0.8186 1.6230 0.8165 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6528 0.7765 0.1627 0.1633 0.7750 0.6552 0.7763 0.1635 0.6512 0.7755 0.1632 0.6543 0.1636 0.6530 0.7754 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004269501 -381.394977813062 -0.53619 -0.02248 -0.55866 1.43852 0.03062 1.46914 0.48695 0.01190 0.49886 1.64904 4.19154 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:1.5276,-1.3841,-.6584;1.6792,-.4209,-.5113;.9785,-1.4163,-1.4486;-2.8653,.0007,.5808;-.3493,-1.7341,1.2709;.3633,-1.6703,.5936;1.8153,1.2611,-.1893;.8806,1.5573,-.2953;-.0659,-1.1299,1.9646;2.2803,1.6462,-.9383;-2.1931,-.2455,-.0618;-1.5593,-.8049,.4426;-.7639,2.0179,-.4809;-1.2975,1.2014,-.3384;-.957,2.5692,.2833; 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 209.9834143912 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 3.374e-02 Time for diagonalization 0.002 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 0.008 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:1.5276,-1.3841,-.6584;1.6792,-.4209,-.5113;.9785,-1.4163,-1.4486;-2.8653,.0007,.5808;-.3493,-1.7341,1.2709;.3633,-1.6703,.5936;1.8153,1.2611,-.1893;.8806,1.5573,-.2953;-.0659,-1.1299,1.9646;2.2803,1.6462,-.9383;-2.1931,-.2455,-.0618;-1.5593,-.8049,.4426;-.7639,2.0179,-.4809;-1.2975,1.2014,-.3384;-.957,2.5692,.2833; 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 1115 GEPOL Volume 594.4555 GEPOL Surface-area 503.5216 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42662460 209.98341439 -591.41003899 -943.59787137 352.18783237 -0.05253356 -760.50698336 379.08035875 2.00618936 25.000007608499 25.000007608499 50.000015216997 -25.061211149924 -2.230781940887 -27.291993090812 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 -530.0389 -530.0364 -530.0220 -530.0163 -530.0104 -30.4150 -30.1003 -30.0981 -29.6019 -29.5789 -15.9242 -15.8594 -15.8320 -15.7492 -15.7131 -12.8914 -12.8149 -12.2080 -12.0829 -11.7416 -10.0192 -9.9734 -9.9251 -9.8968 -9.8321 3.2342 4.6178 4.7221 5.3941 5.6336 7.8446 8.4845 8.5720 9.8010 9.8260 22.2335 23.1543 23.5531 23.7996 24.4069 25.1059 25.2786 26.1262 26.5619 27.1643 27.4727 27.6500 28.1879 28.6521 29.4903 31.5142 31.5505 31.7428 32.2939 33.0188 33.0594 33.8288 34.0385 37.0273 37.6020 47.6011 47.7436 48.2076 48.2833 48.3756 48.5901 48.6045 48.6831 48.7528 48.8377 48.9908 49.0270 49.3649 49.4639 49.5128 51.4812 51.7984 53.8017 54.2257 54.2733 67.9301 68.5252 68.8336 69.4193 70.0194 74.2181 74.6375 75.0448 75.4459 75.7332 688.3552 688.3859 694.7940 694.8708 695.8999 -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 -0.916837 0.459293 0.456466 0.458379 -0.915051 0.459386 -0.918628 0.460540 0.456814 0.458057 -0.916393 0.457883 -0.917571 0.459914 0.457747 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 8.9168 0.5407 0.5435 0.5416 8.9151 0.5406 8.9186 0.5395 0.5432 0.5419 8.9164 0.5421 8.9176 0.5401 0.5423 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 -0.9168 0.4593 0.4565 0.4584 -0.9151 0.4594 -0.9186 0.4605 0.4568 0.4581 -0.9164 0.4579 -0.9176 0.4599 0.4577 1.6246 0.8172 0.7759 0.7742 1.6270 0.8161 1.6220 0.8155 0.7757 0.7743 1.6238 0.8185 1.6229 0.8165 0.7745 1.6246 0.8172 0.7759 0.7742 1.6270 0.8161 1.6220 0.8155 0.7757 0.7743 1.6238 0.8185 1.6229 0.8165 0.7745 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6522 0.7765 0.1629 0.1639 0.7751 0.6547 0.7762 0.1639 0.6511 0.7756 0.1633 0.6537 0.1638 0.6528 0.7754 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004269847 -381.394944289476 -0.52955 -0.01995 -0.54950 1.41675 0.03004 1.44679 0.47584 0.01144 0.48728 1.62253 4.12414 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:1.5293,-1.383,-.6574;1.6812,-.4211,-.5013;.9834,-1.4107,-1.4491;-2.8632,.0022,.5853;-.3511,-1.7338,1.2679;.3625,-1.6679,.5916;1.815,1.2613,-.1921;.8804,1.5577,-.2955;-.0703,-1.1343,1.966;2.2758,1.6422,-.9452;-2.1935,-.2432,-.0602;-1.5599,-.8069,.4401;-.7637,2.0169,-.4815;-1.2974,1.2006,-.3387;-.9552,2.5676,.2837; 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 210.0506514640 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 3.363e-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 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:1.5293,-1.383,-.6574;1.6812,-.4211,-.5013;.9834,-1.4107,-1.4491;-2.8632,.0022,.5853;-.3511,-1.7338,1.2679;.3625,-1.6679,.5916;1.815,1.2613,-.1921;.8804,1.5577,-.2955;-.0703,-1.1343,1.966;2.2758,1.6422,-.9452;-2.1935,-.2432,-.0602;-1.5599,-.8069,.4401;-.7637,2.0169,-.4815;-1.2974,1.2006,-.3387;-.9552,2.5676,.2837; 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 1112 GEPOL Volume 594.1869 GEPOL Surface-area 503.1940 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42669647 210.05065146 -591.47734793 -943.72878065 352.25143272 -0.05243831 -760.51143646 379.08473999 2.00617792 25.000008614224 25.000008614224 50.000017228449 -25.061617829471 -2.230882107172 -27.292499936643 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 -530.0392 -530.0374 -530.0201 -530.0177 -530.0158 -30.4184 -30.1047 -30.0986 -29.5998 -29.5818 -15.9282 -15.8643 -15.8343 -15.7616 -15.7155 -12.8977 -12.8154 -12.2064 -12.0819 -11.7430 -10.0200 -9.9723 -9.9233 -9.8973 -9.8327 3.2376 4.6196 4.7242 5.4033 5.6376 7.8482 8.4911 8.5791 9.8122 9.8372 22.2282 23.1571 23.5487 23.7883 24.4088 25.1020 25.2794 26.1215 26.5641 27.1525 27.4749 27.6450 28.1847 28.6432 29.5096 31.5299 31.5596 31.7479 32.3079 33.0208 33.0640 33.8400 34.0490 37.0333 37.6106 47.6038 47.7493 48.2072 48.2849 48.3793 48.5845 48.6025 48.6799 48.7526 48.8313 48.9906 49.0284 49.3701 49.4600 49.5097 51.4956 51.7998 53.7916 54.2192 54.2721 67.9324 68.5125 68.8512 69.4346 70.0327 74.2482 74.6581 75.0993 75.4770 75.7784 688.3667 688.3969 694.8087 694.8823 695.9060 -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 -0.917031 0.459325 0.456477 0.458389 -0.915097 0.459556 -0.918566 0.460544 0.456836 0.458113 -0.916445 0.457930 -0.917680 0.459939 0.457711 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 8.9170 0.5407 0.5435 0.5416 8.9151 0.5404 8.9186 0.5395 0.5432 0.5419 8.9164 0.5421 8.9177 0.5401 0.5423 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 -0.9170 0.4593 0.4565 0.4584 -0.9151 0.4596 -0.9186 0.4605 0.4568 0.4581 -0.9164 0.4579 -0.9177 0.4599 0.4577 1.6244 0.8172 0.7759 0.7742 1.6270 0.8159 1.6223 0.8155 0.7757 0.7743 1.6238 0.8184 1.6229 0.8166 0.7746 1.6244 0.8172 0.7759 0.7742 1.6270 0.8159 1.6223 0.8155 0.7757 0.7743 1.6238 0.8184 1.6229 0.8166 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6518 0.7764 0.1630 0.1642 0.7751 0.6543 0.7762 0.1642 0.6510 0.7755 0.1635 0.6534 0.1641 0.6525 0.7754 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004272061 -381.394982545251 -0.52853 -0.01957 -0.54810 1.40926 0.02964 1.43889 0.48558 0.01186 0.49744 1.61811 4.11291 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:1.5309,-1.3818,-.6551;1.6812,-.4185,-.5053;.9855,-1.416,-1.4472;-2.8644,.0031,.5836;-.3519,-1.7349,1.2672;.3605,-1.6688,.5894;1.8142,1.2613,-.1928;.8798,1.558,-.2987;-.0709,-1.1349,1.9649;2.2773,1.6439,-.9438;-2.1929,-.2433,-.0597;-1.5595,-.8049,.4438;-.764,2.0167,-.4805;-1.2978,1.2004,-.3374;-.9547,2.5672,.285; 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 210.0729938858 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 3.360e-02 Time for diagonalization 0.002 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 0.008 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:1.5309,-1.3818,-.6551;1.6812,-.4185,-.5053;.9855,-1.416,-1.4472;-2.8644,.0031,.5836;-.3519,-1.7349,1.2672;.3605,-1.6688,.5894;1.8142,1.2613,-.1928;.8798,1.558,-.2987;-.0709,-1.1349,1.9649;2.2773,1.6439,-.9438;-2.1929,-.2433,-.0597;-1.5595,-.8049,.4438;-.764,2.0167,-.4805;-1.2978,1.2004,-.3374;-.9547,2.5672,.285; 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 1113 GEPOL Volume 594.1219 GEPOL Surface-area 503.1042 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42669028 210.07299389 -591.49968416 -943.77617551 352.27649134 -0.05250854 -760.50837057 379.08168029 2.00618603 25.000007847397 25.000007847397 50.000015694795 -25.061580543574 -2.230930065540 -27.292510609114 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 -530.0368 -530.0345 -530.0203 -530.0089 -530.0069 -30.4166 -30.1019 -30.0967 -29.5972 -29.5770 -15.9274 -15.8638 -15.8335 -15.7572 -15.7172 -12.8958 -12.8120 -12.2027 -12.0795 -11.7405 -10.0162 -9.9715 -9.9221 -9.8935 -9.8315 3.2406 4.6200 4.7245 5.4041 5.6367 7.8505 8.4997 8.5849 9.8175 9.8442 22.2348 23.1506 23.5484 23.7883 24.4119 25.1012 25.2806 26.1228 26.5617 27.1561 27.4751 27.6489 28.1814 28.6417 29.5053 31.5348 31.5647 31.7567 32.3100 33.0291 33.0700 33.8355 34.0485 37.0229 37.6124 47.6117 47.7583 48.2100 48.2859 48.3852 48.5891 48.6064 48.6808 48.7533 48.8330 48.9923 49.0276 49.3713 49.4656 49.5142 51.4852 51.7993 53.7869 54.2099 54.2722 67.9468 68.5393 68.8569 69.4484 70.0324 74.2422 74.6791 75.0894 75.5060 75.7881 688.3719 688.4057 694.8194 694.9062 695.9262 -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 -0.917229 0.459514 0.456461 0.458323 -0.915207 0.459514 -0.918526 0.460653 0.457001 0.458092 -0.916590 0.458078 -0.917801 0.460050 0.457666 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 8.9172 0.5405 0.5435 0.5417 8.9152 0.5405 8.9185 0.5393 0.5430 0.5419 8.9166 0.5419 8.9178 0.5399 0.5423 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 -0.9172 0.4595 0.4565 0.4583 -0.9152 0.4595 -0.9185 0.4607 0.4570 0.4581 -0.9166 0.4581 -0.9178 0.4601 0.4577 1.6243 0.8171 0.7759 0.7743 1.6269 0.8161 1.6224 0.8154 0.7756 0.7743 1.6237 0.8183 1.6227 0.8165 0.7746 1.6243 0.8171 0.7759 0.7743 1.6269 0.8161 1.6224 0.8154 0.7756 0.7743 1.6237 0.8183 1.6227 0.8165 0.7746 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6513 0.7764 0.1634 0.1646 0.7751 0.6540 0.7760 0.1646 0.6507 0.7755 0.1637 0.6528 0.1644 0.6521 0.7754 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004271644 -381.394957959136 -0.52914 -0.01876 -0.54790 1.40931 0.03075 1.44006 0.47957 0.01218 0.49175 1.61734 4.11094 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:1.5341,-1.378,-.6481;1.6809,-.4121,-.5089;.9979,-1.4245,-1.4465;-2.8644,.0071,.5856;-.3564,-1.7361,1.2615;.3604,-1.6665,.5885;1.8149,1.2643,-.1952;.8791,1.5585,-.299;-.0776,-1.1448,1.9679;2.2735,1.6413,-.9525;-2.1941,-.2409,-.0584;-1.5598,-.8021,.4453;-.7638,2.0162,-.4787;-1.2983,1.1998,-.3359;-.9531,2.5654,.288; 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 210.1155684413 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 3.345e-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 0.009 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:1.5341,-1.378,-.6481;1.6809,-.4121,-.5089;.9979,-1.4245,-1.4465;-2.8644,.0071,.5856;-.3564,-1.7361,1.2615;.3604,-1.6665,.5885;1.8149,1.2643,-.1952;.8791,1.5585,-.299;-.0776,-1.1448,1.9679;2.2735,1.6413,-.9525;-2.1941,-.2409,-.0584;-1.5598,-.8021,.4453;-.7638,2.0162,-.4787;-1.2983,1.1998,-.3359;-.9531,2.5654,.288; 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 1113 GEPOL Volume 593.8716 GEPOL Surface-area 502.6944 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42675507 210.11556844 -591.54232351 -943.87294946 352.33062595 -0.05255161 -760.50560530 379.07885023 2.00619371 25.000006179186 25.000006179186 50.000012358373 -25.061278559342 -2.231027545603 -27.292306104945 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 -530.0336 -530.0317 -530.0184 -530.0128 -530.0060 -30.4151 -30.0997 -30.0928 -29.5908 -29.5705 -15.9271 -15.8602 -15.8329 -15.7545 -15.7187 -12.8955 -12.8136 -12.2020 -12.0690 -11.7406 -10.0145 -9.9695 -9.9200 -9.8928 -9.8273 3.2475 4.6148 4.7210 5.4068 5.6366 7.8427 8.5184 8.6017 9.8315 9.8602 22.2388 23.1385 23.5503 23.7817 24.4150 25.0941 25.2784 26.1148 26.5513 27.1611 27.4762 27.6526 28.1795 28.6359 29.5014 31.5451 31.5715 31.7791 32.3238 33.0232 33.0695 33.8369 34.0478 37.0304 37.5918 47.6260 47.7644 48.2146 48.2889 48.3917 48.5933 48.6072 48.6806 48.7553 48.8334 48.9956 49.0315 49.3731 49.4708 49.5194 51.4864 51.7902 53.7649 54.1986 54.2687 67.9657 68.5654 68.8817 69.4288 70.0517 74.2616 74.7061 75.1100 75.5547 75.8027 688.3857 688.4129 694.8490 694.9476 695.9549 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 -0.917447 0.459608 0.456505 0.458239 -0.915436 0.459786 -0.918461 0.460758 0.457085 0.458189 -0.916916 0.458283 -0.917902 0.460096 0.457612 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 8.9174 0.5404 0.5435 0.5418 8.9154 0.5402 8.9185 0.5392 0.5429 0.5418 8.9169 0.5417 8.9179 0.5399 0.5424 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 -0.9174 0.4596 0.4565 0.4582 -0.9154 0.4598 -0.9185 0.4608 0.4571 0.4582 -0.9169 0.4583 -0.9179 0.4601 0.4576 1.6239 0.8169 0.7758 0.7744 1.6268 0.8159 1.6228 0.8153 0.7755 0.7742 1.6233 0.8181 1.6227 0.8164 0.7746 1.6239 0.8169 0.7758 0.7744 1.6268 0.8159 1.6228 0.8153 0.7755 0.7742 1.6233 0.8181 1.6227 0.8164 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6504 0.7764 0.1640 0.1654 0.7752 0.6532 0.7759 0.1654 0.6503 0.7754 0.1640 0.6519 0.1649 0.6516 0.7754 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004270233 -381.394970594723 -0.52506 -0.01666 -0.54172 1.39081 0.03030 1.42111 0.47468 0.01235 0.48702 1.59694 4.05909 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:1.5341,-1.378,-.6481;1.6809,-.4121,-.5089;.9979,-1.4245,-1.4465;-2.8644,.0071,.5856;-.3564,-1.7361,1.2615;.3604,-1.6665,.5885;1.8149,1.2643,-.1952;.8791,1.5585,-.299;-.0776,-1.1448,1.9679;2.2735,1.6413,-.9525;-2.1941,-.2409,-.0584;-1.5598,-.8021,.4453;-.7638,2.0162,-.4787;-1.2983,1.1998,-.3359;-.9531,2.5654,.288; 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 210.1155684413 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 3.345e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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:1.5341,-1.378,-.6481;1.6809,-.4121,-.5089;.9979,-1.4245,-1.4465;-2.8644,.0071,.5856;-.3564,-1.7361,1.2615;.3604,-1.6665,.5885;1.8149,1.2643,-.1952;.8791,1.5585,-.299;-.0776,-1.1448,1.9679;2.2735,1.6413,-.9525;-2.1941,-.2409,-.0584;-1.5598,-.8021,.4453;-.7638,2.0162,-.4787;-1.2983,1.1998,-.3359;-.9531,2.5654,.288; 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 1113 GEPOL Volume 593.8716 GEPOL Surface-area 502.6944 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42677365 210.11556844 -591.54234209 -943.87412373 352.33178164 -0.05255274 -760.50693484 379.08016120 2.00619028 25.000006177874 25.000006177874 50.000012355747 -25.061314677717 -2.231028959161 -27.292343636878 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 -530.0358 -530.0338 -530.0194 -530.0161 -530.0101 -30.4164 -30.1011 -30.0938 -29.5917 -29.5720 -15.9279 -15.8615 -15.8337 -15.7556 -15.7198 -12.8962 -12.8149 -12.2030 -12.0700 -11.7415 -10.0155 -9.9702 -9.9208 -9.8938 -9.8284 3.2469 4.6144 4.7205 5.4066 5.6361 7.8422 8.5174 8.6008 9.8308 9.8591 22.2383 23.1379 23.5498 23.7811 24.4144 25.0930 25.2779 26.1137 26.5506 27.1601 27.4755 27.6517 28.1790 28.6352 29.5008 31.5440 31.5704 31.7783 32.3231 33.0223 33.0687 33.8359 34.0469 37.0296 37.5909 47.6249 47.7635 48.2138 48.2882 48.3907 48.5924 48.6065 48.6796 48.7545 48.8324 48.9949 49.0305 49.3723 49.4699 49.5185 51.4855 51.7895 53.7640 54.1978 54.2679 67.9650 68.5643 68.8810 69.4276 70.0512 74.2609 74.7050 75.1089 75.5536 75.8020 688.3835 688.4107 694.8470 694.9451 695.9526 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 -0.917519 0.459629 0.456541 0.458246 -0.915464 0.459798 -0.918498 0.460798 0.457113 0.458199 -0.916947 0.458300 -0.917921 0.460112 0.457614 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 8.9175 0.5404 0.5435 0.5418 8.9155 0.5402 8.9185 0.5392 0.5429 0.5418 8.9169 0.5417 8.9179 0.5399 0.5424 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 -0.9175 0.4596 0.4565 0.4582 -0.9155 0.4598 -0.9185 0.4608 0.4571 0.4582 -0.9169 0.4583 -0.9179 0.4601 0.4576 1.6238 0.8169 0.7758 0.7744 1.6268 0.8159 1.6227 0.8153 0.7755 0.7742 1.6233 0.8181 1.6227 0.8164 0.7746 1.6238 0.8169 0.7758 0.7744 1.6268 0.8159 1.6227 0.8153 0.7755 0.7742 1.6233 0.8181 1.6227 0.8164 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6503 0.7763 0.1640 0.1655 0.7752 0.6532 0.7759 0.1654 0.6502 0.7754 0.1640 0.6518 0.1650 0.6515 0.7754 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.004270233 -381.394989167444 -0.52506 -0.01683 -0.54189 1.39081 0.03041 1.42123 0.47468 0.01246 0.48714 1.59713 4.05958