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:-1.2948,1.0045,1.4496;-1.0797,.0438,1.4726;-1.8752,1.0954,.6863;-.5486,-1.6907,.3574;-.4608,-1.6681,-1.3689;.1875,-.9444,-1.5368;1.2982,.3426,-1.7747;.9131,.8826,-2.4717;.0019,-2.474,-1.6194;1.2409,.9035,-.9664;-.5758,-1.6293,1.3407;.3507,-1.5721,1.5962;1.0976,1.8664,.4564;.2274,1.5985,.8293;.9617,2.7632,.1348; 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 209.4003457642 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 3.420e-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:-1.2948,1.0045,1.4496;-1.0797,.0438,1.4726;-1.8752,1.0954,.6863;-.5486,-1.6907,.3574;-.4608,-1.6681,-1.3689;.1875,-.9444,-1.5368;1.2982,.3426,-1.7747;.9131,.8826,-2.4717;.0019,-2.474,-1.6194;1.2409,.9035,-.9664;-.5758,-1.6293,1.3407;.3507,-1.5721,1.5962;1.0976,1.8664,.4564;.2274,1.5985,.8293;.9617,2.7632,.1348; 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 1106 GEPOL Volume 593.8421 GEPOL Surface-area 503.7691 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42644234 209.40034576 -590.82678810 -942.44449951 351.61771141 -0.05247554 -760.49798646 379.07154412 2.00621228 25.000007772848 25.000007772848 50.000015545696 -25.059906509215 -2.230337195214 -27.290243704429 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 -530.0601 -530.0470 -530.0208 -530.0178 -529.9994 -30.4032 -30.0963 -30.0910 -29.6121 -29.5765 -15.9194 -15.8400 -15.8228 -15.7538 -15.7188 -12.8873 -12.7968 -12.2020 -12.0885 -11.7357 -10.0238 -9.9752 -9.9252 -9.8903 -9.8423 3.2303 4.6008 4.7039 5.3923 5.6291 7.8196 8.4336 8.5289 9.7420 9.8050 22.2590 23.1536 23.5803 23.8181 24.4273 25.1214 25.2779 26.1275 26.5823 27.1639 27.4629 27.6491 28.1957 28.6125 29.4653 31.4087 31.5229 31.7174 32.2400 32.9886 33.0365 33.7955 34.0237 36.9522 37.6594 47.5670 47.7263 48.2110 48.2868 48.3741 48.5888 48.6170 48.6914 48.7540 48.8331 48.9859 49.0052 49.3683 49.4503 49.5101 51.4676 51.8323 53.8447 54.2523 54.2889 67.8291 68.4530 68.7287 69.4463 69.9342 74.0721 74.5122 74.9037 75.3437 75.7368 688.2893 688.3585 694.6744 694.7775 695.8101 -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 -0.913933 0.458287 0.457225 0.458394 -0.918980 0.460069 -0.917485 0.457858 0.457673 0.460153 -0.916786 0.456336 -0.915508 0.457954 0.458744 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 8.9139 0.5417 0.5428 0.5416 8.9190 0.5399 8.9175 0.5421 0.5423 0.5398 8.9168 0.5437 8.9155 0.5420 0.5413 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 -0.9139 0.4583 0.4572 0.4584 -0.9190 0.4601 -0.9175 0.4579 0.4577 0.4602 -0.9168 0.4563 -0.9155 0.4580 0.4587 1.6277 0.8170 0.7753 0.8180 1.6209 0.8160 1.6231 0.7744 0.7746 0.8161 1.6239 0.7760 1.6248 0.8181 0.7739 1.6277 0.8170 0.7753 0.8180 1.6209 0.8160 1.6231 0.7744 0.7746 0.8161 1.6239 0.7760 1.6248 0.8181 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6588 0.7759 0.1613 0.1598 0.1620 0.6550 0.6516 0.7758 0.1634 0.7752 0.6531 0.1632 0.7767 0.6561 0.7748 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004244523 -381.394946386999 0.20893 0.01073 0.21966 0.64390 0.03623 0.68013 -1.43511 -0.02630 -1.46141 1.62682 4.13506 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:-1.2888,1.0031,1.4492;-1.0792,.0417,1.4647;-1.875,1.1022,.6921;-.5417,-1.6902,.3545;-.4606,-1.6667,-1.368;.185,-.9406,-1.5359;1.2995,.3422,-1.7751;.9107,.8812,-2.4706;.006,-2.4708,-1.6154;1.2423,.9025,-.9663;-.5793,-1.6268,1.3372;.3444,-1.5809,1.604;1.0968,1.8671,.4524;.2303,1.5951,.831;.9539,2.7628,.1316; 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 209.5627357136 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 3.405e-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:-1.2888,1.0031,1.4492;-1.0792,.0417,1.4647;-1.875,1.1022,.6921;-.5417,-1.6902,.3545;-.4606,-1.6667,-1.368;.185,-.9406,-1.5359;1.2995,.3422,-1.7751;.9107,.8812,-2.4706;.006,-2.4708,-1.6154;1.2423,.9025,-.9663;-.5793,-1.6268,1.3372;.3444,-1.5809,1.604;1.0968,1.8671,.4524;.2303,1.5951,.831;.9539,2.7628,.1316; 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 1103 GEPOL Volume 593.2965 GEPOL Surface-area 503.2217 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42650980 209.56273571 -590.98924551 -942.77105130 351.78180578 -0.05243330 -760.50660038 379.08009058 2.00618977 25.000006794117 25.000006794117 50.000013588234 -25.061142629987 -2.230570709436 -27.291713339423 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 -530.0458 -530.0439 -530.0195 -530.0129 -530.0022 -30.4095 -30.0992 -30.0966 -29.6114 -29.5780 -15.9239 -15.8434 -15.8277 -15.7617 -15.7227 -12.8902 -12.8028 -12.2013 -12.0833 -11.7379 -10.0223 -9.9754 -9.9232 -9.8941 -9.8376 3.2404 4.6027 4.7081 5.4018 5.6353 7.8185 8.4687 8.5540 9.7783 9.8202 22.2554 23.1422 23.5849 23.8140 24.4303 25.1214 25.2748 26.1176 26.5820 27.1683 27.4685 27.6516 28.2082 28.6099 29.4690 31.4415 31.5430 31.7310 32.2760 33.0011 33.0482 33.8053 34.0301 36.9790 37.6428 47.5926 47.7254 48.2102 48.2855 48.3777 48.5884 48.6075 48.6897 48.7520 48.8297 48.9866 49.0117 49.3704 49.4509 49.5151 51.4857 51.8192 53.8201 54.2585 54.2833 67.8568 68.5151 68.7947 69.4428 69.9766 74.1511 74.5648 74.9821 75.4014 75.7693 688.3287 688.3722 694.7358 694.8273 695.8431 -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 -0.914361 0.458641 0.457131 0.458670 -0.918842 0.460127 -0.917602 0.457804 0.457765 0.460261 -0.916992 0.456388 -0.915827 0.458155 0.458681 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 8.9144 0.5414 0.5429 0.5413 8.9188 0.5399 8.9176 0.5422 0.5422 0.5397 8.9170 0.5436 8.9158 0.5418 0.5413 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 -0.9144 0.4586 0.4571 0.4587 -0.9188 0.4601 -0.9176 0.4578 0.4578 0.4603 -0.9170 0.4564 -0.9158 0.4582 0.4587 1.6272 0.8168 0.7754 0.8178 1.6213 0.8160 1.6232 0.7745 0.7745 0.8161 1.6236 0.7759 1.6246 0.8180 0.7740 1.6272 0.8168 0.7754 0.8178 1.6213 0.8160 1.6232 0.7745 0.7745 0.8161 1.6236 0.7759 1.6246 0.8180 0.7740 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6576 0.7760 0.1619 0.1607 0.1628 0.6539 0.6513 0.7758 0.1638 0.7753 0.6527 0.1635 0.7767 0.6554 0.7748 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004248021 -381.394952245050 0.20121 0.01001 0.21122 0.63686 0.03353 0.67039 -1.41654 -0.02662 -1.44316 1.60523 4.08016 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:-1.2888,1.0031,1.4492;-1.0792,.0417,1.4647;-1.875,1.1022,.6921;-.5417,-1.6902,.3545;-.4606,-1.6667,-1.368;.185,-.9406,-1.5359;1.2995,.3422,-1.7751;.9107,.8812,-2.4706;.006,-2.4708,-1.6154;1.2423,.9025,-.9663;-.5793,-1.6268,1.3372;.3444,-1.5809,1.604;1.0968,1.8671,.4524;.2303,1.5951,.831;.9539,2.7628,.1316; 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 209.5627357136 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 3.405e-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 0.014 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.2888,1.0031,1.4492;-1.0792,.0417,1.4647;-1.875,1.1022,.6921;-.5417,-1.6902,.3545;-.4606,-1.6667,-1.368;.185,-.9406,-1.5359;1.2995,.3422,-1.7751;.9107,.8812,-2.4706;.006,-2.4708,-1.6154;1.2423,.9025,-.9663;-.5793,-1.6268,1.3372;.3444,-1.5809,1.604;1.0968,1.8671,.4524;.2303,1.5951,.831;.9539,2.7628,.1316; 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 1103 GEPOL Volume 593.2965 GEPOL Surface-area 503.2217 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42649343 209.56273571 -590.98922914 -942.77013787 351.78090873 -0.05243491 -760.50557525 379.07908182 2.00619241 25.000006793491 25.000006793491 50.000013586983 -25.061113999478 -2.230569825214 -27.291683824691 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 -530.0434 -530.0415 -530.0198 -530.0127 -530.0006 -30.4089 -30.0988 -30.0958 -29.6103 -29.5776 -15.9231 -15.8433 -15.8275 -15.7613 -15.7220 -12.8899 -12.8025 -12.2009 -12.0828 -11.7376 -10.0215 -9.9747 -9.9228 -9.8932 -9.8369 3.2407 4.6029 4.7085 5.4026 5.6356 7.8189 8.4688 8.5543 9.7788 9.8203 22.2558 23.1422 23.5852 23.8141 24.4308 25.1218 25.2750 26.1178 26.5823 27.1686 27.4686 27.6520 28.2090 28.6101 29.4692 31.4420 31.5431 31.7317 32.2769 33.0016 33.0486 33.8055 34.0307 36.9795 37.6432 47.5931 47.7259 48.2107 48.2859 48.3781 48.5890 48.6079 48.6899 48.7524 48.8303 48.9870 49.0120 49.3707 49.4516 49.5153 51.4861 51.8196 53.8204 54.2590 54.2836 67.8575 68.5155 68.7953 69.4430 69.9772 74.1517 74.5650 74.9825 75.4017 75.7695 688.3303 688.3729 694.7366 694.8288 695.8441 -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 -0.914361 0.458634 0.457137 0.458662 -0.918825 0.460135 -0.917619 0.457804 0.457763 0.460269 -0.917018 0.456410 -0.915799 0.458159 0.458648 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 8.9144 0.5414 0.5429 0.5413 8.9188 0.5399 8.9176 0.5422 0.5422 0.5397 8.9170 0.5436 8.9158 0.5418 0.5414 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 -0.9144 0.4586 0.4571 0.4587 -0.9188 0.4601 -0.9176 0.4578 0.4578 0.4603 -0.9170 0.4564 -0.9158 0.4582 0.4586 1.6273 0.8168 0.7754 0.8178 1.6213 0.8160 1.6232 0.7745 0.7745 0.8161 1.6236 0.7759 1.6246 0.8180 0.7740 1.6273 0.8168 0.7754 0.8178 1.6213 0.8160 1.6232 0.7745 0.7745 0.8161 1.6236 0.7759 1.6246 0.8180 0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6576 0.7760 0.1620 0.1607 0.1629 0.6539 0.6513 0.7758 0.1638 0.7753 0.6527 0.1635 0.7767 0.6553 0.7748 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004248021 -381.394935870496 0.20121 0.01004 0.21125 0.63686 0.03353 0.67039 -1.41654 -0.02674 -1.44329 1.60534 4.08046