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:.5503,.0057,2.1264;.8669,.6559,1.455;1.3323,-.2117,2.6432;-2.328,-.4394,-.5017;.0059,-2.1135,.5588;.2202,-1.3637,1.1651;-.1852,1.2517,-1.8901;-.7878,2.0013,-1.918;-.5265,-2.713,1.0905;-.7487,.4872,-1.622;-1.6979,-.8435,-1.1051;-1.0857,-1.3443,-.5159;1.4159,1.7177,.2282;.8351,1.5526,-.5528;2.2668,1.344,-.0198; 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 208.7513390077 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 3.297e-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 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:.5503,.0057,2.1264;.8669,.6559,1.455;1.3323,-.2117,2.6432;-2.328,-.4394,-.5017;.0059,-2.1135,.5588;.2202,-1.3637,1.1651;-.1852,1.2517,-1.8901;-.7878,2.0013,-1.918;-.5265,-2.713,1.0905;-.7487,.4872,-1.622;-1.6979,-.8435,-1.1051;-1.0857,-1.3443,-.5159;1.4159,1.7177,.2282;.8351,1.5526,-.5528;2.2668,1.344,-.0198; 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 1118 GEPOL Volume 591.4436 GEPOL Surface-area 500.3360 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42689019 208.75133901 -590.17822920 -941.38983050 351.21160130 -0.05109611 -760.51007205 379.08318186 2.00618257 25.000021880473 25.000021880473 50.000043760945 -25.062486455061 -2.231463843653 -27.293950298714 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 -530.0223 -530.0160 -530.0083 -530.0020 -529.9970 -30.4066 -30.0961 -30.0825 -29.5681 -29.5636 -15.9448 -15.8470 -15.8059 -15.7673 -15.7423 -12.9641 -12.8318 -12.1875 -12.0377 -11.6330 -10.0198 -9.9644 -9.9043 -9.8838 -9.8276 3.3621 4.5402 4.6043 5.5283 5.6681 7.6686 8.6142 8.7608 9.9316 9.9404 22.4292 22.5032 23.5350 24.3116 24.5744 25.1157 25.2974 26.0003 26.4706 26.9848 27.4522 27.8181 28.1674 28.7584 29.2581 31.5006 31.6092 31.9688 32.6896 32.9226 33.0886 33.6474 34.0199 36.8494 37.5053 47.6757 47.7591 48.2533 48.2775 48.3525 48.5772 48.6307 48.7242 48.7591 48.8210 48.9557 48.9926 49.4022 49.4593 49.5398 51.7623 51.8546 53.6573 54.1797 54.2782 67.8073 68.5668 69.3461 69.6562 70.0041 74.1545 74.8760 75.2443 75.8805 76.0892 688.4326 688.4931 694.9561 695.0944 695.9370 -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 -0.918303 0.461738 0.458106 0.456629 -0.919155 0.459808 -0.918257 0.458042 0.457677 0.460627 -0.917178 0.460839 -0.919155 0.461254 0.457328 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 8.9183 0.5383 0.5419 0.5434 8.9192 0.5402 8.9183 0.5420 0.5423 0.5394 8.9172 0.5392 8.9192 0.5387 0.5427 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 -0.9183 0.4617 0.4581 0.4566 -0.9192 0.4598 -0.9183 0.4580 0.4577 0.4606 -0.9172 0.4608 -0.9192 0.4613 0.4573 1.6233 0.8139 0.7743 0.7759 1.6213 0.8164 1.6227 0.7741 0.7748 0.8157 1.6249 0.8156 1.6217 0.8150 0.7748 1.6233 0.8139 0.7743 0.7759 1.6213 0.8164 1.6227 0.7741 0.7748 0.8157 1.6249 0.8156 1.6217 0.8150 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6492 0.7753 0.1674 0.1653 0.7759 0.6474 0.7758 0.1665 0.7752 0.6496 0.1666 0.1662 0.6500 0.6490 0.7756 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004152653 -381.395000430708 -0.11121 -0.00265 -0.11386 -0.05603 0.00174 -0.05430 1.15472 0.02032 1.17503 1.18178 3.00386 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:.5517,.0054,2.1255;.8658,.658,1.4551;1.336,-.2143,2.6374;-2.3359,-.443,-.5132;.0059,-2.1171,.5605;.2218,-1.3659,1.1632;-.185,1.2537,-1.8896;-.7901,2.0012,-1.9143;-.533,-2.71,1.0928;-.7451,.4871,-1.6223;-1.6917,-.8446,-1.1052;-1.0894,-1.3449,-.5049;1.4168,1.7187,.2291;.8363,1.5525,-.5517;2.2697,1.3501,-.0207; 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 208.7388079214 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 3.291e-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 0.010 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:.5517,.0054,2.1255;.8658,.658,1.4551;1.336,-.2143,2.6374;-2.3359,-.443,-.5132;.0059,-2.1171,.5605;.2218,-1.3659,1.1632;-.185,1.2537,-1.8896;-.7901,2.0012,-1.9143;-.533,-2.71,1.0928;-.7451,.4871,-1.6223;-1.6917,-.8446,-1.1052;-1.0894,-1.3449,-.5049;1.4168,1.7187,.2291;.8363,1.5525,-.5517;2.2697,1.3501,-.0207; 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 1116 GEPOL Volume 591.5078 GEPOL Surface-area 500.5014 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42690139 208.73880792 -590.16570931 -941.36954823 351.20383892 -0.05118458 -760.51061042 379.08370904 2.00618120 25.000021375383 25.000021375383 50.000042750767 -25.062543444867 -2.231471823270 -27.294015268138 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 -530.0139 -530.0126 -530.0070 -530.0060 -530.0042 -30.4066 -30.0907 -30.0878 -29.5666 -29.5650 -15.9432 -15.8460 -15.8000 -15.7719 -15.7461 -12.9673 -12.8248 -12.1811 -12.0432 -11.6341 -10.0208 -9.9665 -9.9005 -9.8847 -9.8282 3.3640 4.5364 4.6025 5.5299 5.6654 7.6628 8.6233 8.7646 9.9368 9.9486 22.4291 22.5113 23.5351 24.3103 24.5746 25.1180 25.2931 25.9995 26.4828 26.9942 27.4460 27.8183 28.1670 28.7572 29.2383 31.5082 31.6150 31.9607 32.7031 32.9079 33.0846 33.6309 34.0351 36.8524 37.5136 47.6766 47.7615 48.2539 48.2756 48.3607 48.5698 48.6342 48.7219 48.7589 48.8243 48.9587 48.9960 49.4034 49.4605 49.5450 51.7551 51.8507 53.6558 54.1955 54.2740 67.8129 68.5706 69.3371 69.6772 70.0027 74.1652 74.8709 75.2544 75.9051 76.0790 688.4324 688.4990 694.9721 695.0993 695.9445 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 -0.918413 0.461725 0.457993 0.456588 -0.918826 0.459811 -0.918365 0.457990 0.457842 0.460672 -0.917289 0.460757 -0.919130 0.461283 0.457361 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 8.9184 0.5383 0.5420 0.5434 8.9188 0.5402 8.9184 0.5420 0.5422 0.5393 8.9173 0.5392 8.9191 0.5387 0.5426 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 -0.9184 0.4617 0.4580 0.4566 -0.9188 0.4598 -0.9184 0.4580 0.4578 0.4607 -0.9173 0.4608 -0.9191 0.4613 0.4574 1.6232 0.8140 0.7744 0.7759 1.6219 0.8165 1.6226 0.7741 0.7746 0.8157 1.6245 0.8156 1.6217 0.8149 0.7748 1.6232 0.8140 0.7744 0.7759 1.6219 0.8165 1.6226 0.7741 0.7746 0.8157 1.6245 0.8156 1.6217 0.8149 0.7748 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6493 0.7753 0.1672 0.1652 0.7760 0.6478 0.7757 0.1670 0.7753 0.6496 0.1664 0.1662 0.6495 0.6491 0.7756 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004150957 -381.395013602451 -0.13259 -0.00225 -0.13484 -0.05122 0.00008 -0.05114 1.14930 0.02024 1.16955 1.17840 2.99526 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:.5517,.0054,2.1255;.8658,.658,1.4551;1.336,-.2143,2.6374;-2.3359,-.443,-.5132;.0059,-2.1171,.5605;.2218,-1.3659,1.1632;-.185,1.2537,-1.8896;-.7901,2.0012,-1.9143;-.533,-2.71,1.0928;-.7451,.4871,-1.6223;-1.6917,-.8446,-1.1052;-1.0894,-1.3449,-.5049;1.4168,1.7187,.2291;.8363,1.5525,-.5517;2.2697,1.3501,-.0207; 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 208.7388079214 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 3.291e-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 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:.5517,.0054,2.1255;.8658,.658,1.4551;1.336,-.2143,2.6374;-2.3359,-.443,-.5132;.0059,-2.1171,.5605;.2218,-1.3659,1.1632;-.185,1.2537,-1.8896;-.7901,2.0012,-1.9143;-.533,-2.71,1.0928;-.7451,.4871,-1.6223;-1.6917,-.8446,-1.1052;-1.0894,-1.3449,-.5049;1.4168,1.7187,.2291;.8363,1.5525,-.5517;2.2697,1.3501,-.0207; 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 1116 GEPOL Volume 591.5078 GEPOL Surface-area 500.5014 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42690494 208.73880792 -590.16571286 -941.36963389 351.20392103 -0.05118456 -760.51083445 379.08392951 2.00618062 25.000021375386 25.000021375386 50.000042750772 -25.062549262784 -2.231471837619 -27.294021100403 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 -530.0208 -530.0139 -530.0049 -530.0029 -530.0028 -30.4067 -30.0913 -30.0874 -29.5662 -29.5655 -15.9432 -15.8458 -15.8003 -15.7719 -15.7464 -12.9671 -12.8253 -12.1822 -12.0427 -11.6341 -10.0211 -9.9660 -9.9003 -9.8858 -9.8280 3.3639 4.5361 4.6026 5.5298 5.6653 7.6628 8.6229 8.7650 9.9371 9.9485 22.4289 22.5114 23.5352 24.3099 24.5748 25.1176 25.2932 25.9997 26.4830 26.9938 27.4458 27.8180 28.1670 28.7574 29.2384 31.5082 31.6146 31.9605 32.7025 32.9083 33.0848 33.6304 34.0354 36.8525 37.5133 47.6763 47.7615 48.2541 48.2758 48.3597 48.5700 48.6344 48.7214 48.7591 48.8237 48.9589 48.9960 49.4027 49.4607 49.5452 51.7549 51.8507 53.6558 54.1954 54.2738 67.8126 68.5703 69.3376 69.6770 70.0025 74.1651 74.8705 75.2549 75.9045 76.0792 688.4327 688.4981 694.9697 695.1012 695.9443 -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 -0.918418 0.461728 0.457985 0.456633 -0.918745 0.459819 -0.918314 0.457967 0.457815 0.460687 -0.917431 0.460767 -0.919121 0.461274 0.457355 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 8.9184 0.5383 0.5420 0.5434 8.9187 0.5402 8.9183 0.5420 0.5422 0.5393 8.9174 0.5392 8.9191 0.5387 0.5426 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 -0.9184 0.4617 0.4580 0.4566 -0.9187 0.4598 -0.9183 0.4580 0.4578 0.4607 -0.9174 0.4608 -0.9191 0.4613 0.4574 1.6232 0.8140 0.7744 0.7759 1.6220 0.8165 1.6227 0.7741 0.7746 0.8157 1.6243 0.8156 1.6217 0.8149 0.7748 1.6232 0.8140 0.7744 0.7759 1.6220 0.8165 1.6227 0.7741 0.7746 0.8157 1.6243 0.8156 1.6217 0.8149 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6493 0.7754 0.1672 0.1652 0.7760 0.6478 0.7757 0.1671 0.7753 0.6497 0.1664 0.1662 0.6494 0.6491 0.7756 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004150957 -381.395017156123 -0.13259 -0.00209 -0.13468 -0.05122 0.00014 -0.05108 1.14930 0.02035 1.16965 1.17849 2.99548