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:1.6258,1.491,.5262;1.1193,2.3088,.5223;1.4628,1.0929,-.3623;-1.4701,-.8343,-.7564;-1.7284,-1.1749,.8892;-.9686,-.7918,1.3897;1.1711,.3835,-1.8836;.2573,.0144,-1.8274;-2.4868,-.6448,1.1525;1.0989,1.1232,-2.4941;-1.3131,-.6363,-1.7109;-1.2544,-1.4993,-2.1322;.3463,-.1392,2.246;.8256,.4594,1.6248;.9521,-.8705,2.399; 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 207.0922938102 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 3.266e-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 0.007 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:1.6258,1.491,.5262;1.1193,2.3088,.5223;1.4628,1.0929,-.3623;-1.4701,-.8343,-.7564;-1.7284,-1.1749,.8892;-.9686,-.7918,1.3897;1.1711,.3835,-1.8836;.2573,.0144,-1.8274;-2.4868,-.6448,1.1525;1.0989,1.1232,-2.4941;-1.3131,-.6363,-1.7109;-1.2544,-1.4993,-2.1322;.3463,-.1392,2.246;.8256,.4594,1.6248;.9521,-.8705,2.399; 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 1111 GEPOL Volume 590.6968 GEPOL Surface-area 498.8498 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42709361 207.09229381 -588.51938742 -938.11813566 349.59874824 -0.04681953 -760.51363850 379.08654489 2.00617418 25.000000497552 25.000000497552 50.000000995105 -25.063903704584 -2.231860490782 -27.295764195366 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 -530.0011 -529.9983 -529.9970 -529.9912 -529.9876 -30.3932 -30.0816 -30.0766 -29.5555 -29.5486 -15.8713 -15.8566 -15.8534 -15.7920 -15.7663 -13.0618 -12.9131 -12.0992 -11.9691 -11.4872 -9.9939 -9.9702 -9.9372 -9.8711 -9.8417 3.4543 4.5315 4.5840 5.5081 5.5906 7.6431 8.7710 8.8101 10.0547 10.0668 22.6616 23.1098 23.6138 23.8038 23.9632 25.0602 25.4626 26.0914 26.2883 26.8122 27.3531 27.8159 27.9785 28.9630 29.4135 31.4498 31.5796 32.2737 32.5910 32.6944 33.3753 33.9021 34.1405 36.6924 37.0804 47.6819 47.7452 48.2170 48.2768 48.4105 48.6077 48.6409 48.6905 48.7530 48.7702 48.9770 48.9835 49.4265 49.4666 49.5354 51.9197 52.0275 53.5890 54.2930 54.3094 68.1477 68.9866 69.1933 69.2770 69.7979 74.6178 75.3434 75.4303 75.9966 76.1656 688.4635 688.4882 695.1248 695.1557 695.9693 -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 -0.919298 0.457354 0.461656 0.462420 -0.920168 0.462254 -0.919565 0.461740 0.457788 0.457737 -0.920264 0.457707 -0.919468 0.461858 0.458248 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 8.9193 0.5426 0.5383 0.5376 8.9202 0.5377 8.9196 0.5383 0.5422 0.5423 8.9203 0.5423 8.9195 0.5381 0.5418 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 -0.9193 0.4574 0.4617 0.4624 -0.9202 0.4623 -0.9196 0.4617 0.4578 0.4577 -0.9203 0.4577 -0.9195 0.4619 0.4582 1.6216 0.7748 0.8148 0.8138 1.6208 0.8141 1.6215 0.8146 0.7741 0.7745 1.6208 0.7743 1.6218 0.8145 0.7737 1.6216 0.7748 0.8148 0.8138 1.6208 0.8141 1.6215 0.8146 0.7741 0.7745 1.6208 0.7743 1.6218 0.8145 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 0.7757 0.6475 0.1667 0.1670 0.1671 0.6471 0.6469 0.7755 0.1674 0.6474 0.7754 0.1669 0.7755 0.6479 0.7751 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004041072 -381.395184090187 -0.55538 -0.00945 -0.56484 0.42450 0.00659 0.43109 -0.51435 -0.00503 -0.51938 0.88013 2.23712 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:1.6234,1.4931,.5278;1.1097,2.3063,.5176;1.4712,1.0908,-.3608;-1.468,-.8348,-.7553;-1.7299,-1.1732,.8902;-.9679,-.7924,1.3895;1.1719,.3841,-1.8826;.2589,.0125,-1.828;-2.4856,-.6391,1.1527;1.0983,1.1247,-2.4921;-1.3122,-.6365,-1.7099;-1.2563,-1.4991,-2.1318;.3476,-.1405,2.2476;.8229,.4592,1.6245;.9538,-.873,2.3934; 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 207.0854474479 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 3.271e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:1.6234,1.4931,.5278;1.1097,2.3063,.5176;1.4712,1.0908,-.3608;-1.468,-.8348,-.7553;-1.7299,-1.1732,.8902;-.9679,-.7924,1.3895;1.1719,.3841,-1.8826;.2589,.0125,-1.828;-2.4856,-.6391,1.1527;1.0983,1.1247,-2.4921;-1.3122,-.6365,-1.7099;-1.2563,-1.4991,-2.1318;.3476,-.1405,2.2476;.8229,.4592,1.6245;.9538,-.873,2.3934; 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 590.6979 GEPOL Surface-area 498.8817 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42709597 207.08544745 -588.51254342 -938.09887949 349.58633607 -0.04681329 -760.51326982 379.08617385 2.00617517 24.999997799793 24.999997799793 49.999995599585 -25.063760497289 -2.231831564775 -27.295592062064 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 -530.0014 -529.9999 -529.9984 -529.9919 -529.9899 -30.3931 -30.0810 -30.0775 -29.5554 -29.5498 -15.8710 -15.8566 -15.8503 -15.7928 -15.7659 -13.0610 -12.9167 -12.0976 -11.9729 -11.4904 -9.9935 -9.9710 -9.9368 -9.8701 -9.8418 3.4517 4.5302 4.5856 5.5092 5.5929 7.6426 8.7606 8.8085 10.0481 10.0610 22.6495 23.1066 23.6082 23.8057 23.9654 25.0600 25.4588 26.0935 26.2919 26.8096 27.3461 27.8141 27.9853 28.9673 29.4245 31.4416 31.5718 32.2813 32.5786 32.6911 33.3735 33.9058 34.1374 36.6996 37.0975 47.6764 47.7496 48.2159 48.2734 48.4101 48.6086 48.6405 48.6883 48.7534 48.7681 48.9754 48.9820 49.4272 49.4627 49.5325 51.9134 52.0269 53.5936 54.2882 54.3139 68.1272 68.9659 69.1703 69.2874 69.7806 74.6087 75.3327 75.4376 76.0031 76.1529 688.4571 688.4875 695.1104 695.1453 695.9615 -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 -0.919212 0.457377 0.461644 0.462420 -0.920080 0.462178 -0.919609 0.461692 0.457822 0.457745 -0.920272 0.457699 -0.919437 0.461794 0.458239 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 8.9192 0.5426 0.5384 0.5376 8.9201 0.5378 8.9196 0.5383 0.5422 0.5423 8.9203 0.5423 8.9194 0.5382 0.5418 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 -0.9192 0.4574 0.4616 0.4624 -0.9201 0.4622 -0.9196 0.4617 0.4578 0.4577 -0.9203 0.4577 -0.9194 0.4618 0.4582 1.6219 0.7748 0.8148 0.8138 1.6209 0.8142 1.6215 0.8146 0.7741 0.7745 1.6208 0.7743 1.6218 0.8146 0.7737 1.6219 0.7748 0.8148 0.8138 1.6209 0.8142 1.6215 0.8146 0.7741 0.7745 1.6208 0.7743 1.6218 0.8146 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 0.7756 0.6478 0.1667 0.1667 0.1671 0.6471 0.6470 0.7754 0.1673 0.6475 0.7754 0.1668 0.7755 0.6480 0.7751 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004042196 -381.395188829964 -0.55320 -0.01008 -0.56329 0.41732 0.00662 0.42393 -0.53001 -0.00521 -0.53522 0.88514 2.24984 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:1.6234,1.4931,.5278;1.1097,2.3063,.5176;1.4712,1.0908,-.3608;-1.468,-.8348,-.7553;-1.7299,-1.1732,.8902;-.9679,-.7924,1.3895;1.1719,.3841,-1.8826;.2589,.0125,-1.828;-2.4856,-.6391,1.1527;1.0983,1.1247,-2.4921;-1.3122,-.6365,-1.7099;-1.2563,-1.4991,-2.1318;.3476,-.1405,2.2476;.8229,.4592,1.6245;.9538,-.873,2.3934; 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 207.0854474479 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 3.271e-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:1.6234,1.4931,.5278;1.1097,2.3063,.5176;1.4712,1.0908,-.3608;-1.468,-.8348,-.7553;-1.7299,-1.1732,.8902;-.9679,-.7924,1.3895;1.1719,.3841,-1.8826;.2589,.0125,-1.828;-2.4856,-.6391,1.1527;1.0983,1.1247,-2.4921;-1.3122,-.6365,-1.7099;-1.2563,-1.4991,-2.1318;.3476,-.1405,2.2476;.8229,.4592,1.6245;.9538,-.873,2.3934; 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 590.6979 GEPOL Surface-area 498.8817 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42708976 207.08544745 -588.51253721 -938.09820766 349.58567046 -0.04681632 -760.51265945 379.08556970 2.00617676 24.999997809778 24.999997809778 49.999995619555 -25.063791367730 -2.231832904758 -27.295624272488 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 -530.0001 -529.9995 -529.9976 -529.9904 -529.9882 -30.3926 -30.0807 -30.0771 -29.5552 -29.5493 -15.8706 -15.8561 -15.8502 -15.7924 -15.7657 -13.0604 -12.9160 -12.0969 -11.9724 -11.4900 -9.9931 -9.9706 -9.9365 -9.8697 -9.8414 3.4519 4.5302 4.5856 5.5092 5.5927 7.6428 8.7611 8.8088 10.0488 10.0614 22.6494 23.1069 23.6086 23.8059 23.9656 25.0605 25.4591 26.0939 26.2923 26.8098 27.3462 27.8145 27.9856 28.9671 29.4246 31.4420 31.5723 32.2816 32.5789 32.6915 33.3739 33.9062 34.1376 36.6999 37.0977 47.6768 47.7500 48.2163 48.2736 48.4105 48.6088 48.6409 48.6887 48.7536 48.7686 48.9759 48.9824 49.4276 49.4630 49.5329 51.9136 52.0273 53.5941 54.2887 54.3142 68.1275 68.9661 69.1707 69.2879 69.7808 74.6090 75.3333 75.4379 76.0037 76.1534 688.4582 688.4885 695.1118 695.1459 695.9625 -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 -0.919183 0.457351 0.461667 0.462412 -0.920064 0.462173 -0.919610 0.461683 0.457811 0.457729 -0.920261 0.457697 -0.919430 0.461796 0.458230 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 8.9192 0.5426 0.5383 0.5376 8.9201 0.5378 8.9196 0.5383 0.5422 0.5423 8.9203 0.5423 8.9194 0.5382 0.5418 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 -0.9192 0.4574 0.4617 0.4624 -0.9201 0.4622 -0.9196 0.4617 0.4578 0.4577 -0.9203 0.4577 -0.9194 0.4618 0.4582 1.6220 0.7748 0.8148 0.8138 1.6210 0.8142 1.6214 0.8146 0.7741 0.7745 1.6208 0.7743 1.6218 0.8146 0.7737 1.6220 0.7748 0.8148 0.8138 1.6210 0.8142 1.6214 0.8146 0.7741 0.7745 1.6208 0.7743 1.6218 0.8146 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 0.7756 0.6478 0.1667 0.1667 0.1671 0.6471 0.6470 0.7754 0.1673 0.6475 0.7754 0.1668 0.7755 0.6480 0.7751 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004042196 -381.395182620314 -0.55320 -0.00998 -0.56319 0.41732 0.00651 0.42382 -0.53001 -0.00519 -0.53520 0.88501 2.24952