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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9775,-2.1816,-.5866;-.3513,-1.5727,-1.0321;-.4452,-2.9493,-.3566;-.5616,.6613,1.5558;-1.2483,-1.3667,.9359;.1933,.4724,-1.6032;-.7519,1.8389,-1.2154;-.5612,1.795,-.2468;2.3797,.3195,.522;1.9223,.0464,-.296;-1.6612,1.5346,-1.2962;2.3602,-.467,1.0754;-1.3776,-.8902,1.7863;-2.3175,-.6877,1.8105;-.0645,1.4887,1.3757;.8364,1.1736,1.1724;.7477,-.346,-1.6465;1.0495,-.4161,-2.5578; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.9784254951 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 3.394e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.9775,-2.1816,-.5866;-.3513,-1.5727,-1.0321;-.4452,-2.9493,-.3566;-.5616,.6613,1.5558;-1.2483,-1.3667,.9359;.1933,.4724,-1.6032;-.7519,1.8389,-1.2154;-.5612,1.795,-.2468;2.3797,.3195,.522;1.9223,.0464,-.296;-1.6612,1.5346,-1.2962;2.3602,-.467,1.0754;-1.3776,-.8902,1.7863;-2.3175,-.6877,1.8105;-.0645,1.4887,1.3757;.8364,1.1736,1.1724;.7477,-.346,-1.6465;1.0495,-.4161,-2.5578; 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 1318 GEPOL Volume 705.9863 GEPOL Surface-area 581.9777 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71810589 296.97842550 -754.69653138 -1222.08945881 467.39292743 -0.05932387 -912.59075201 454.87264612 2.00625551 30.000022472632 30.000022472632 60.000044945264 -30.069321696246 -2.678526011458 -32.747847707704 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.3797 -530.0802 -530.0637 -530.0487 -529.9843 -529.7431 -30.5464 -30.1534 -30.0563 -29.9896 -29.6850 -29.4081 -16.3215 -15.9207 -15.7922 -15.7638 -15.7132 -15.5231 -13.1449 -12.9163 -12.3820 -12.1633 -11.9694 -11.5545 -10.2383 -10.0168 -9.9898 -9.9335 -9.9062 -9.6728 3.0351 4.5907 4.7932 4.8205 5.4501 6.7172 7.9237 8.1656 8.7511 9.1620 9.6354 9.7282 22.5676 22.9933 23.2255 23.5274 24.0710 24.5522 25.0471 25.6171 25.8845 26.3817 26.8176 27.2321 27.4365 27.8529 28.2996 28.6592 29.1796 30.6988 31.1621 31.4983 31.5159 31.7859 32.6915 33.5349 33.7108 33.8078 34.1343 36.0937 37.5084 39.5953 46.8336 47.5599 48.1308 48.1854 48.2774 48.4293 48.4806 48.6139 48.6283 48.7267 48.7932 48.8741 49.0555 49.2170 49.3794 49.4658 49.5308 50.2836 51.6979 52.9275 53.7004 53.7848 54.1699 55.4974 67.8506 68.6249 68.7361 69.1401 69.7127 70.4272 73.5455 74.0904 74.4856 74.9980 75.0932 75.3758 687.2762 688.8179 692.6446 694.7736 694.8189 696.5033 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913260 0.463371 0.459600 0.448700 0.456694 0.469392 -0.915083 0.457510 -0.910118 0.456979 0.458691 0.456833 -0.917359 0.457323 -0.947226 0.442959 -0.896506 0.471500 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9133 0.5366 0.5404 0.5513 0.5433 0.5306 8.9151 0.5425 8.9101 0.5430 0.5413 0.5432 8.9174 0.5427 8.9472 0.5570 8.8965 0.5285 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 1.0000 -0.9133 0.4634 0.4596 0.4487 0.4567 0.4694 -0.9151 0.4575 -0.9101 0.4570 0.4587 0.4568 -0.9174 0.4573 -0.9472 0.4430 -0.8965 0.4715 1.6292 0.8091 0.7729 0.8269 0.8191 0.8039 1.6278 0.8191 1.6245 0.8134 0.7742 0.7759 1.6191 0.7746 1.5925 0.8281 1.6933 0.7632 1.6292 0.8091 0.7729 0.8269 0.8191 0.8039 1.6278 0.8191 1.6245 0.8134 0.7742 0.7759 1.6191 0.7746 1.5925 0.8281 1.6933 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6673 0.7745 0.1586 0.1408 0.1523 0.6739 0.6604 0.1738 0.6271 0.6470 0.7748 0.1730 0.6873 0.7772 0.1334 0.1251 0.7765 0.6969 0.7609 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 9 16 12 13 14 15 16 17 -0.005911297 -457.676322144067 -0.57977 0.03563 -0.54414 -1.86032 -0.16957 -2.02989 -1.09042 -0.26266 -1.35308 2.49948 6.35316 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.977,-2.1819,-.5865;-.3509,-1.5732,-1.0323;-.4443,-2.9488,-.3548;-.5611,.6594,1.5564;-1.2478,-1.3675,.9368;.1912,.4714,-1.6039;-.7517,1.839,-1.2145;-.5618,1.7966,-.2457;2.3773,.3208,.522;1.9227,.0446,-.2965;-1.6609,1.5343,-1.2955;2.3659,-.4672,1.0737;-1.3797,-.8917,1.7873;-2.3182,-.6825,1.805;-.0653,1.4876,1.3763;.8362,1.1741,1.1736;.7477,-.3457,-1.6465;1.0491,-.416,-2.5579; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.9865188401 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 3.397e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.977,-2.1819,-.5865;-.3509,-1.5732,-1.0323;-.4443,-2.9488,-.3548;-.5611,.6594,1.5564;-1.2478,-1.3675,.9368;.1912,.4714,-1.6039;-.7517,1.839,-1.2145;-.5618,1.7966,-.2457;2.3773,.3208,.522;1.9227,.0446,-.2965;-1.6609,1.5343,-1.2955;2.3659,-.4672,1.0737;-1.3797,-.8917,1.7873;-2.3182,-.6825,1.805;-.0653,1.4876,1.3763;.8362,1.1741,1.1736;.7477,-.3457,-1.6465;1.0491,-.416,-2.5579; 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 1317 GEPOL Volume 705.9570 GEPOL Surface-area 581.9482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71811870 296.98651884 -754.70463754 -1222.11030337 467.40566582 -0.05932151 -912.59141470 454.87329599 2.00625410 30.000022599837 30.000022599837 60.000045199675 -30.069335353822 -2.678537187794 -32.747872541615 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.3790 -530.0790 -530.0638 -530.0500 -529.9864 -529.7434 -30.5462 -30.1537 -30.0564 -29.9896 -29.6855 -29.4079 -16.3197 -15.9200 -15.7925 -15.7634 -15.7145 -15.5221 -13.1445 -12.9154 -12.3816 -12.1612 -11.9751 -11.5553 -10.2376 -10.0175 -9.9895 -9.9330 -9.9064 -9.6712 3.0363 4.5898 4.7941 4.8201 5.4516 6.7174 7.9238 8.1669 8.7483 9.1643 9.6342 9.7241 22.5658 22.9896 23.2267 23.5289 24.0647 24.5559 25.0451 25.6167 25.8861 26.3824 26.8160 27.2345 27.4348 27.8501 28.2992 28.6641 29.1865 30.7005 31.1660 31.4978 31.5145 31.7740 32.6870 33.5408 33.7069 33.8029 34.1271 36.0975 37.5120 39.5830 46.8372 47.5608 48.1310 48.1869 48.2766 48.4294 48.4798 48.6136 48.6282 48.7268 48.7935 48.8723 49.0557 49.2191 49.3808 49.4558 49.5256 50.2929 51.6846 52.9325 53.6982 53.7821 54.1689 55.4967 67.8476 68.6252 68.7315 69.1256 69.7165 70.4364 73.5180 74.0975 74.4816 75.0060 75.0966 75.3609 687.2753 688.8157 692.6371 694.7688 694.8168 696.5010 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913256 0.463355 0.459594 0.448625 0.456641 0.469385 -0.915064 0.457494 -0.910078 0.457025 0.458692 0.456843 -0.917338 0.457354 -0.947321 0.443039 -0.896478 0.471487 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9133 0.5366 0.5404 0.5514 0.5434 0.5306 8.9151 0.5425 8.9101 0.5430 0.5413 0.5432 8.9173 0.5426 8.9473 0.5570 8.8965 0.5285 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 1.0000 -0.9133 0.4634 0.4596 0.4486 0.4566 0.4694 -0.9151 0.4575 -0.9101 0.4570 0.4587 0.4568 -0.9173 0.4574 -0.9473 0.4430 -0.8965 0.4715 1.6292 0.8091 0.7729 0.8269 0.8192 0.8039 1.6278 0.8191 1.6246 0.8134 0.7742 0.7758 1.6192 0.7745 1.5923 0.8280 1.6934 0.7632 1.6292 0.8091 0.7729 0.8269 0.8192 0.8039 1.6278 0.8191 1.6246 0.8134 0.7742 0.7758 1.6192 0.7745 1.5923 0.8280 1.6934 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6673 0.7745 0.1585 0.1408 0.1522 0.6740 0.6605 0.1738 0.6271 0.6471 0.7748 0.1730 0.6872 0.7772 0.1335 0.1251 0.7764 0.6967 0.7609 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 9 16 12 13 14 15 16 17 -0.005910706 -457.676328670385 -0.56807 0.03684 -0.53123 -1.85703 -0.16915 -2.02618 -1.09672 -0.26317 -1.35989 2.49738 6.34785 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 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.977,-2.1819,-.5865;-.3509,-1.5732,-1.0323;-.4443,-2.9488,-.3548;-.5611,.6594,1.5564;-1.2478,-1.3675,.9368;.1912,.4714,-1.6039;-.7517,1.839,-1.2145;-.5618,1.7966,-.2457;2.3773,.3208,.522;1.9227,.0446,-.2965;-1.6609,1.5343,-1.2955;2.3659,-.4672,1.0737;-1.3797,-.8917,1.7873;-2.3182,-.6825,1.805;-.0653,1.4876,1.3763;.8362,1.1741,1.1736;.7477,-.3457,-1.6465;1.0491,-.416,-2.5579; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.9865188401 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 3.397e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.977,-2.1819,-.5865;-.3509,-1.5732,-1.0323;-.4443,-2.9488,-.3548;-.5611,.6594,1.5564;-1.2478,-1.3675,.9368;.1912,.4714,-1.6039;-.7517,1.839,-1.2145;-.5618,1.7966,-.2457;2.3773,.3208,.522;1.9227,.0446,-.2965;-1.6609,1.5343,-1.2955;2.3659,-.4672,1.0737;-1.3797,-.8917,1.7873;-2.3182,-.6825,1.805;-.0653,1.4876,1.3763;.8362,1.1741,1.1736;.7477,-.3457,-1.6465;1.0491,-.416,-2.5579; 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 1317 GEPOL Volume 705.9570 GEPOL Surface-area 581.9482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71811098 296.98651884 -754.70462982 -1222.10993851 467.40530869 -0.05931938 -912.59108639 454.87297541 2.00625479 30.000022607589 30.000022607589 60.000045215179 -30.069378522283 -2.678538884350 -32.747917406633 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.3791 -530.0798 -530.0632 -530.0469 -529.9858 -529.7406 -30.5461 -30.1536 -30.0559 -29.9889 -29.6854 -29.4071 -16.3197 -15.9199 -15.7922 -15.7630 -15.7144 -15.5214 -13.1444 -12.9150 -12.3811 -12.1609 -11.9746 -11.5551 -10.2376 -10.0173 -9.9896 -9.9322 -9.9059 -9.6705 3.0364 4.5899 4.7943 4.8202 5.4516 6.7178 7.9239 8.1670 8.7483 9.1647 9.6343 9.7246 22.5660 22.9897 23.2269 23.5291 24.0649 24.5560 25.0454 25.6168 25.8864 26.3829 26.8162 27.2347 27.4350 27.8504 28.2993 28.6641 29.1869 30.7010 31.1660 31.4979 31.5147 31.7745 32.6872 33.5410 33.7071 33.8029 34.1276 36.0977 37.5123 39.5837 46.8375 47.5610 48.1310 48.1872 48.2768 48.4299 48.4800 48.6139 48.6283 48.7269 48.7940 48.8726 49.0563 49.2193 49.3810 49.4561 49.5261 50.2934 51.6847 52.9327 53.6984 53.7823 54.1693 55.4970 67.8480 68.6254 68.7316 69.1257 69.7166 70.4368 73.5183 74.0975 74.4818 75.0063 75.0967 75.3617 687.2762 688.8161 692.6390 694.7688 694.8175 696.5025 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913253 0.463351 0.459593 0.448558 0.456640 0.469382 -0.915059 0.457506 -0.910087 0.457036 0.458687 0.456846 -0.917302 0.457328 -0.947347 0.443117 -0.896476 0.471481 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9133 0.5366 0.5404 0.5514 0.5434 0.5306 8.9151 0.5425 8.9101 0.5430 0.5413 0.5432 8.9173 0.5427 8.9473 0.5569 8.8965 0.5285 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 1.0000 -0.9133 0.4634 0.4596 0.4486 0.4566 0.4694 -0.9151 0.4575 -0.9101 0.4570 0.4587 0.4568 -0.9173 0.4573 -0.9473 0.4431 -0.8965 0.4715 1.6292 0.8091 0.7729 0.8270 0.8192 0.8039 1.6278 0.8191 1.6246 0.8133 0.7742 0.7758 1.6192 0.7746 1.5923 0.8279 1.6934 0.7632 1.6292 0.8091 0.7729 0.8270 0.8192 0.8039 1.6278 0.8191 1.6246 0.8133 0.7742 0.7758 1.6192 0.7746 1.5923 0.8279 1.6934 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6674 0.7745 0.1585 0.1408 0.1523 0.6741 0.6605 0.1738 0.6271 0.6471 0.7748 0.1729 0.6872 0.7772 0.1335 0.1251 0.7765 0.6967 0.7609 0 1 0 2 0 4 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 15 9 16 12 13 14 15 16 17 -0.005910706 -457.676320950032 -0.56807 0.03686 -0.53121 -1.85703 -0.16917 -2.02620 -1.09672 -0.26304 -1.35976 2.49732 6.34769