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 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7404,.2476,-1.411;-.8454,1.5056,1.012;1.182,.3372,-2.2589;-.1999,1.3858,-1.0604;-.2442,-.9,-1.3555;1.6637,.0361,-.2183;-.0658,-1.6056,1.4618;-.4625,-1.6934,.57;-.8774,1.1308,1.9117;-.6657,.1911,1.7877;.805,-1.2051,1.2682;1.9567,.621,1.2004;-.916,-1.653,-1.1863;-.4736,-2.4484,-1.4961;-.8651,2.0846,-.7324;-1.7254,1.7028,-.9267;2.1804,-.1325,.6455; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.6062632968 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 2.802e-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 -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7404,.2476,-1.411;-.8454,1.5056,1.012;1.182,.3372,-2.2589;-.1999,1.3858,-1.0604;-.2442,-.9,-1.3555;1.6637,.0361,-.2183;-.0658,-1.6056,1.4618;-.4625,-1.6934,.57;-.8774,1.1308,1.9117;-.6657,.1911,1.7877;.805,-1.2051,1.2682;1.9567,.621,1.2004;-.916,-1.653,-1.1863;-.4736,-2.4484,-1.4961;-.8651,2.0846,-.7324;-1.7254,1.7028,-.9267;2.1804,-.1325,.6455; 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 1238 GEPOL Volume 683.8609 GEPOL Surface-area 560.6636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22902867 293.60626330 -750.83529196 -1226.71242167 475.87712970 -0.12657984 -911.70013080 454.47110213 2.00606843 30.000008884419 30.000008884419 60.000017768839 -30.030615323881 -2.684471866828 -32.715087190709 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4583 -529.3322 -529.3306 -529.3183 -529.1459 -528.3711 -29.7122 -29.3463 -29.1815 -29.1588 -28.8875 -27.2639 -15.3755 -15.2617 -15.1987 -15.1648 -15.0445 -12.6950 -12.1486 -12.0016 -11.8746 -11.6817 -10.8329 -9.5177 -9.3574 -9.3548 -9.3159 -9.2701 -8.3388 -8.3141 3.4834 5.0299 5.2052 5.6835 6.5628 7.5669 9.1252 9.1940 9.8349 10.9523 10.9546 22.8635 23.1958 23.5227 23.6279 24.1162 24.9605 25.9705 26.0190 26.4466 26.6493 27.0103 27.5662 27.8049 28.1727 28.6095 29.3262 29.5894 31.2060 31.4632 32.5146 33.0195 33.4829 33.7144 34.1316 34.8733 35.5738 36.5483 39.4999 40.0099 47.7790 48.3138 48.7701 48.9821 49.1215 49.2152 49.3265 49.4282 49.5516 49.6171 49.7458 50.1110 50.2600 50.3506 50.4787 50.5107 50.8489 50.9912 51.3607 52.4037 53.1481 53.7902 55.1980 55.9321 56.2204 69.4136 69.7739 70.0450 70.2996 70.6609 71.9314 74.9238 75.1796 77.7511 78.6910 79.0525 687.1068 690.8002 694.8399 695.6203 695.9287 698.7934 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975068 0.426008 0.412868 0.447060 0.445010 0.444639 -0.956777 0.434261 -0.989213 0.420527 0.431994 0.433852 -0.951115 0.439402 -0.950700 0.437916 -0.950664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9751 0.5740 0.5871 0.5529 0.5550 0.5554 8.9568 0.5657 8.9892 0.5795 0.5680 0.5661 8.9511 0.5606 8.9507 0.5621 8.9507 8.0000 1.0000 1.0000 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 8.0000 -0.9751 0.4260 0.4129 0.4471 0.4450 0.4446 -0.9568 0.4343 -0.9892 0.4205 0.4320 0.4339 -0.9511 0.4394 -0.9507 0.4379 -0.9507 1.6009 0.8521 0.8084 0.8325 0.8331 0.8349 1.5640 0.8432 1.4706 0.8542 0.8428 0.8004 1.5621 0.7905 1.5627 0.7917 1.5623 1.6009 0.8521 0.8084 0.8325 0.8331 0.8349 1.5640 0.8432 1.4706 0.8542 0.8428 0.8004 1.5621 0.7905 1.5627 0.7917 1.5623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7975 0.2465 0.2494 0.2455 0.7022 0.1529 0.5822 0.5766 0.5854 0.6868 0.1350 0.6935 0.1583 0.7194 0.1496 0.7876 0.7899 0.7900 0 2 0 3 0 4 0 5 1 8 1 14 3 14 4 12 5 16 6 7 6 9 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.006023216 -457.186776809161 0.52962 -0.13333 0.39629 -0.50317 -0.12957 -0.63274 -2.30337 0.24880 -2.05457 2.18601 5.55640 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 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7399,.2461,-1.4114;-.8604,1.502,1.0137;1.1797,.3385,-2.2597;-.2011,1.3821,-1.0604;-.246,-.9008,-1.355;1.664,.0384,-.2185;-.0637,-1.6082,1.4626;-.46,-1.6964,.5707;-.8668,1.1313,1.9164;-.6641,.19,1.7898;.8063,-1.2057,1.2696;1.9551,.6207,1.2013;-.9169,-1.6543,-1.1858;-.4735,-2.4492,-1.4954;-.8619,2.0828,-.725;-1.7243,1.7184,-.9463;2.1808,-.1311,.645; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.5894223713 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 2.800e-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 0.008 sec Total time needed 0.013 sec -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7399,.2461,-1.4114;-.8604,1.502,1.0137;1.1797,.3385,-2.2597;-.2011,1.3821,-1.0604;-.246,-.9008,-1.355;1.664,.0384,-.2185;-.0637,-1.6082,1.4626;-.46,-1.6964,.5707;-.8668,1.1313,1.9164;-.6641,.19,1.7898;.8063,-1.2057,1.2696;1.9551,.6207,1.2013;-.9169,-1.6543,-1.1858;-.4735,-2.4492,-1.4954;-.8619,2.0828,-.725;-1.7243,1.7184,-.9463;2.1808,-.1311,.645; 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 1238 GEPOL Volume 683.9261 GEPOL Surface-area 560.7495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22904629 293.58942237 -750.81846866 -1226.70248239 475.88401372 -0.12673081 -911.69826496 454.46921867 2.00607264 30.000006219187 30.000006219187 60.000012438375 -30.030367962726 -2.684461679523 -32.714829642249 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4598 -529.3318 -529.3308 -529.3210 -529.1432 -528.3707 -29.7109 -29.3395 -29.1818 -29.1573 -28.8834 -27.2656 -15.3767 -15.2581 -15.1948 -15.1607 -15.0387 -12.6900 -12.1499 -12.0081 -11.8768 -11.6742 -10.8341 -9.5184 -9.3564 -9.3454 -9.3158 -9.2731 -8.3385 -8.3169 3.4880 5.0359 5.1912 5.6848 6.5541 7.5670 9.1348 9.1906 9.8331 10.9492 10.9531 22.8611 23.2092 23.5335 23.6196 24.1209 24.9374 25.9715 26.0170 26.4504 26.6457 27.0223 27.5558 27.7966 28.1832 28.6384 29.3309 29.5817 31.1968 31.4530 32.4885 33.0162 33.4774 33.6892 34.1381 34.8834 35.5842 36.5235 39.4843 39.9957 47.7734 48.3181 48.7726 48.9812 49.1204 49.2124 49.3300 49.4244 49.5451 49.6176 49.7542 50.1069 50.2645 50.3455 50.4816 50.5280 50.8514 50.9887 51.3644 52.4008 53.1583 53.7890 55.1721 55.9413 56.2286 69.4220 69.7967 70.0404 70.2998 70.6529 71.9348 74.9418 75.1687 77.7421 78.6650 79.0491 687.1077 690.7956 694.8320 695.6054 695.9545 698.7931 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974975 0.426287 0.412904 0.447135 0.445033 0.444573 -0.956663 0.434196 -0.989559 0.420405 0.431947 0.433625 -0.951103 0.439400 -0.950632 0.438080 -0.950652 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9750 0.5737 0.5871 0.5529 0.5550 0.5554 8.9567 0.5658 8.9896 0.5796 0.5681 0.5664 8.9511 0.5606 8.9506 0.5619 8.9507 8.0000 1.0000 1.0000 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 8.0000 -0.9750 0.4263 0.4129 0.4471 0.4450 0.4446 -0.9567 0.4342 -0.9896 0.4204 0.4319 0.4336 -0.9511 0.4394 -0.9506 0.4381 -0.9507 1.6008 0.8519 0.8084 0.8321 0.8331 0.8349 1.5639 0.8433 1.4704 0.8542 0.8428 0.8008 1.5621 0.7905 1.5631 0.7915 1.5623 1.6008 0.8519 0.8084 0.8321 0.8331 0.8349 1.5639 0.8433 1.4704 0.8542 0.8428 0.8008 1.5621 0.7905 1.5631 0.7915 1.5623 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7975 0.2469 0.2491 0.2454 0.7014 0.1537 0.5815 0.5769 0.5856 0.6870 0.1346 0.6938 0.1581 0.7197 0.1494 0.7875 0.7899 0.7901 0 2 0 3 0 4 0 5 1 8 1 14 3 14 4 12 5 16 6 7 6 9 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.006018574 -457.186806526444 0.49419 -0.13285 0.36134 -0.49073 -0.12895 -0.61968 -2.33329 0.24714 -2.08616 2.20604 5.60731 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 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7342,.2458,-1.4107;-.8603,1.4889,1.0092;1.1699,.3448,-2.2603;-.1958,1.3838,-1.0487;-.248,-.9046,-1.3532;1.6628,.0391,-.2192;-.0582,-1.6147,1.4643;-.457,-1.7007,.5736;-.868,1.1302,1.9173;-.6546,.1896,1.8041;.8103,-1.2098,1.2701;1.9467,.6224,1.2015;-.9194,-1.6574,-1.1846;-.4756,-2.4523,-1.4933;-.8608,2.0832,-.7129;-1.7205,1.742,-.9897;2.1814,-.1256,.644; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.5005918079 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 2.797e-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 -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7342,.2458,-1.4107;-.8603,1.4889,1.0092;1.1699,.3448,-2.2603;-.1958,1.3838,-1.0487;-.248,-.9046,-1.3532;1.6628,.0391,-.2192;-.0582,-1.6147,1.4643;-.457,-1.7007,.5736;-.868,1.1302,1.9173;-.6546,.1896,1.8041;.8103,-1.2098,1.2701;1.9467,.6224,1.2015;-.9194,-1.6574,-1.1846;-.4756,-2.4523,-1.4933;-.8608,2.0832,-.7129;-1.7205,1.742,-.9897;2.1814,-.1256,.644; 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 1235 GEPOL Volume 684.2065 GEPOL Surface-area 560.7225 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22904379 293.50059181 -750.72963560 -1226.54109031 475.81145471 -0.12695030 -911.69068691 454.46164312 2.00608940 30.000017426056 30.000017426056 60.000034852111 -30.029360982180 -2.684367882408 -32.713728864588 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4635 -529.3356 -529.3333 -529.3313 -529.1347 -528.3738 -29.7085 -29.3235 -29.1823 -29.1551 -28.8743 -27.2680 -15.3775 -15.2467 -15.1888 -15.1589 -15.0307 -12.6857 -12.1513 -12.0182 -11.8819 -11.6557 -10.8343 -9.5173 -9.3565 -9.3488 -9.3151 -9.2663 -8.3404 -8.3181 3.4846 5.0340 5.1644 5.6878 6.5497 7.5599 9.1356 9.1708 9.8527 10.9421 10.9549 22.8674 23.2226 23.5374 23.6078 24.1144 24.9166 25.9833 26.0219 26.4531 26.6318 27.0269 27.5493 27.7967 28.1883 28.6564 29.3223 29.5680 31.1736 31.4900 32.4472 33.0276 33.4579 33.6691 34.1074 34.8878 35.6052 36.4601 39.4716 40.0079 47.7591 48.3107 48.7908 48.9702 49.1165 49.2048 49.3044 49.4216 49.5441 49.6237 49.7779 50.1035 50.2691 50.3487 50.4861 50.5725 50.8529 50.9786 51.3785 52.3841 53.1989 53.7725 55.1798 55.9390 56.2230 69.3816 69.7043 70.0168 70.3598 70.6399 71.9284 74.9167 75.2415 77.7251 78.6880 78.9759 687.1053 690.7919 694.8177 695.5781 695.9920 698.7888 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974771 0.426967 0.413044 0.447457 0.444971 0.444635 -0.956357 0.433979 -0.990346 0.420096 0.431863 0.433546 -0.951121 0.439366 -0.950594 0.437949 -0.950683 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9748 0.5730 0.5870 0.5525 0.5550 0.5554 8.9564 0.5660 8.9903 0.5799 0.5681 0.5665 8.9511 0.5606 8.9506 0.5621 8.9507 8.0000 1.0000 1.0000 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 8.0000 -0.9748 0.4270 0.4130 0.4475 0.4450 0.4446 -0.9564 0.4340 -0.9903 0.4201 0.4319 0.4335 -0.9511 0.4394 -0.9506 0.4379 -0.9507 1.6013 0.8515 0.8083 0.8311 0.8332 0.8349 1.5638 0.8435 1.4696 0.8542 0.8427 0.8010 1.5619 0.7905 1.5634 0.7917 1.5622 1.6013 0.8515 0.8083 0.8311 0.8332 0.8349 1.5638 0.8435 1.4696 0.8542 0.8427 0.8010 1.5619 0.7905 1.5634 0.7917 1.5622 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7974 0.2480 0.2489 0.2448 0.6993 0.1553 0.5792 0.5773 0.5863 0.6877 0.1333 0.6944 0.1576 0.7210 0.1487 0.7873 0.7900 0.7906 0 2 0 3 0 4 0 5 1 8 1 14 3 14 4 12 5 16 6 7 6 9 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.006014278 -457.186833607179 0.49949 -0.13001 0.36949 -0.47858 -0.12865 -0.60723 -2.37003 0.24443 -2.12561 2.24131 5.69695 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 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7346,.2459,-1.4101;-.8592,1.4927,1.0083;1.1712,.3443,-2.2594;-.1973,1.3829,-1.052;-.2493,-.9033,-1.3537;1.6626,.0399,-.2181;-.0582,-1.6153,1.4646;-.4576,-1.7008,.5742;-.8661,1.1306,1.9151;-.6577,.1896,1.798;.8105,-1.2112,1.2699;1.947,.6223,1.2027;-.9191,-1.6574,-1.1844;-.4745,-2.4516,-1.494;-.8606,2.0843,-.7178;-1.7201,1.7376,-.9766;2.1809,-.1258,.645; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.5274188213 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 2.795e-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 -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7346,.2459,-1.4101;-.8592,1.4927,1.0083;1.1712,.3443,-2.2594;-.1973,1.3829,-1.052;-.2493,-.9033,-1.3537;1.6626,.0399,-.2181;-.0582,-1.6153,1.4646;-.4576,-1.7008,.5742;-.8661,1.1306,1.9151;-.6577,.1896,1.798;.8105,-1.2112,1.2699;1.947,.6223,1.2027;-.9191,-1.6574,-1.1844;-.4745,-2.4516,-1.494;-.8606,2.0843,-.7178;-1.7201,1.7376,-.9766;2.1809,-.1258,.645; 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 1234 GEPOL Volume 684.1205 GEPOL Surface-area 560.8090 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22904468 293.52741882 -750.75646350 -1226.58423753 475.82777403 -0.12681310 -911.69626538 454.46722069 2.00607706 30.000014742684 30.000014742684 60.000029485369 -30.030112837114 -2.684413935541 -32.714526772655 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4627 -529.3335 -529.3316 -529.3169 -529.1381 -528.3760 -29.7096 -29.3348 -29.1827 -29.1566 -28.8807 -27.2697 -15.3784 -15.2491 -15.1919 -15.1670 -15.0352 -12.6890 -12.1496 -12.0153 -11.8805 -11.6622 -10.8345 -9.5200 -9.3566 -9.3477 -9.3144 -9.2688 -8.3408 -8.3193 3.4865 5.0358 5.1824 5.6878 6.5493 7.5612 9.1371 9.1733 9.8425 10.9423 10.9604 22.8661 23.2204 23.5404 23.6122 24.1164 24.9301 25.9819 26.0222 26.4533 26.6360 27.0322 27.5518 27.7946 28.1861 28.6468 29.3229 29.5656 31.1738 31.4869 32.4633 33.0281 33.4665 33.6866 34.1178 34.8883 35.6000 36.4764 39.4741 40.0082 47.7645 48.3149 48.7829 48.9731 49.1180 49.2074 49.3088 49.4222 49.5432 49.6203 49.7747 50.1054 50.2660 50.3480 50.4849 50.5611 50.8513 50.9773 51.3695 52.3867 53.1842 53.7778 55.1746 55.9396 56.2239 69.3960 69.7578 70.0239 70.3668 70.6413 71.9278 74.9222 75.1981 77.7281 78.6934 79.0122 687.1078 690.7969 694.8134 695.5751 695.9905 698.7869 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974850 0.426817 0.413079 0.447399 0.445008 0.444605 -0.956389 0.434028 -0.989897 0.420144 0.431843 0.433514 -0.951092 0.439379 -0.950767 0.437848 -0.950671 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9748 0.5732 0.5869 0.5526 0.5550 0.5554 8.9564 0.5660 8.9899 0.5799 0.5682 0.5665 8.9511 0.5606 8.9508 0.5622 8.9507 8.0000 1.0000 1.0000 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 8.0000 -0.9748 0.4268 0.4131 0.4474 0.4450 0.4446 -0.9564 0.4340 -0.9899 0.4201 0.4318 0.4335 -0.9511 0.4394 -0.9508 0.4378 -0.9507 1.6012 0.8516 0.8082 0.8313 0.8332 0.8350 1.5637 0.8434 1.4702 0.8541 0.8428 0.8010 1.5620 0.7905 1.5630 0.7917 1.5621 1.6012 0.8516 0.8082 0.8313 0.8332 0.8350 1.5637 0.8434 1.4702 0.8541 0.8428 0.8010 1.5620 0.7905 1.5630 0.7917 1.5621 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7974 0.2481 0.2487 0.2448 0.6997 0.1550 0.5793 0.5774 0.5863 0.6877 0.1332 0.6945 0.1575 0.7210 0.1487 0.7873 0.7900 0.7905 0 2 0 3 0 4 0 5 1 8 1 14 3 14 4 12 5 16 6 7 6 9 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.006015991 -457.186850023095 0.49388 -0.13009 0.36378 -0.48052 -0.13030 -0.61082 -2.35834 0.24633 -2.11200 2.22845 5.66428 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 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7346,.2459,-1.4101;-.8592,1.4927,1.0083;1.1712,.3443,-2.2594;-.1973,1.3829,-1.052;-.2493,-.9033,-1.3537;1.6626,.0399,-.2181;-.0582,-1.6153,1.4646;-.4576,-1.7008,.5742;-.8661,1.1306,1.9151;-.6577,.1896,1.798;.8105,-1.2112,1.2699;1.947,.6223,1.2027;-.9191,-1.6574,-1.1844;-.4745,-2.4516,-1.494;-.8606,2.0843,-.7178;-1.7201,1.7376,-.9766;2.1809,-.1258,.645; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.5274188213 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 2.795e-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 -1 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" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.7346,.2459,-1.4101;-.8592,1.4927,1.0083;1.1712,.3443,-2.2594;-.1973,1.3829,-1.052;-.2493,-.9033,-1.3537;1.6626,.0399,-.2181;-.0582,-1.6153,1.4646;-.4576,-1.7008,.5742;-.8661,1.1306,1.9151;-.6577,.1896,1.798;.8105,-1.2112,1.2699;1.947,.6223,1.2027;-.9191,-1.6574,-1.1844;-.4745,-2.4516,-1.494;-.8606,2.0843,-.7178;-1.7201,1.7376,-.9766;2.1809,-.1258,.645; 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 1234 GEPOL Volume 684.1205 GEPOL Surface-area 560.8090 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22902815 293.52741882 -750.75644697 -1226.58333955 475.82689258 -0.12681425 -911.69512769 454.46609954 2.00607950 30.000014742240 30.000014742240 60.000029484480 -30.030081928936 -2.684413079303 -32.714495008239 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4630 -529.3330 -529.3311 -529.3092 -529.1374 -528.3753 -29.7093 -29.3319 -29.1825 -29.1563 -28.8795 -27.2692 -15.3778 -15.2487 -15.1914 -15.1652 -15.0349 -12.6884 -12.1493 -12.0145 -11.8798 -11.6616 -10.8336 -9.5200 -9.3565 -9.3472 -9.3119 -9.2683 -8.3405 -8.3186 3.4871 5.0359 5.1843 5.6881 6.5495 7.5617 9.1376 9.1734 9.8429 10.9426 10.9613 22.8663 23.2213 23.5408 23.6125 24.1167 24.9313 25.9824 26.0224 26.4535 26.6367 27.0333 27.5522 27.7947 28.1863 28.6481 29.3233 29.5657 31.1740 31.4883 32.4638 33.0285 33.4669 33.6886 34.1183 34.8887 35.6005 36.4773 39.4742 40.0087 47.7651 48.3153 48.7840 48.9740 49.1184 49.2080 49.3106 49.4224 49.5434 49.6208 49.7757 50.1057 50.2662 50.3484 50.4850 50.5629 50.8517 50.9776 51.3702 52.3869 53.1849 53.7783 55.1750 55.9397 56.2248 69.3964 69.7593 70.0240 70.3683 70.6416 71.9281 74.9222 75.1983 77.7285 78.6943 79.0132 687.1092 690.7986 694.8139 695.5753 695.9944 698.7880 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974856 0.426801 0.413072 0.447355 0.445008 0.444603 -0.956389 0.434028 -0.989896 0.420139 0.431847 0.433509 -0.951087 0.439375 -0.950697 0.437850 -0.950662 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9749 0.5732 0.5869 0.5526 0.5550 0.5554 8.9564 0.5660 8.9899 0.5799 0.5682 0.5665 8.9511 0.5606 8.9507 0.5621 8.9507 8.0000 1.0000 1.0000 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 8.0000 -0.9749 0.4268 0.4131 0.4474 0.4450 0.4446 -0.9564 0.4340 -0.9899 0.4201 0.4318 0.4335 -0.9511 0.4394 -0.9507 0.4379 -0.9507 1.6012 0.8516 0.8082 0.8313 0.8332 0.8350 1.5637 0.8434 1.4702 0.8541 0.8428 0.8010 1.5620 0.7905 1.5632 0.7917 1.5622 1.6012 0.8516 0.8082 0.8313 0.8332 0.8350 1.5637 0.8434 1.4702 0.8541 0.8428 0.8010 1.5620 0.7905 1.5632 0.7917 1.5622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7974 0.2481 0.2487 0.2448 0.6997 0.1550 0.5794 0.5774 0.5863 0.6877 0.1332 0.6945 0.1575 0.7210 0.1487 0.7873 0.7900 0.7906 0 2 0 3 0 4 0 5 1 8 1 14 3 14 4 12 5 16 6 7 6 9 6 10 7 12 8 9 10 16 11 16 12 13 14 15 -0.006015991 -457.186833493994 0.49388 -0.13034 0.36353 -0.48052 -0.13031 -0.61083 -2.35834 0.24633 -2.11201 2.22842 5.66420