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:-.4879,-1.6531,1.4463;-.1999,-2.0279,2.2796;.3093,-1.6157,.8725;-1.2285,-.1193,1.3985;1.7679,-1.39,.0044;2.5185,-.9761,.4334;1.1176,.3234,-1.9533;.458,.9444,-1.5698;1.5444,-.8077,-.7566;.6925,-.0721,-2.7156;-1.6825,.7498,1.3316;-2.6148,.5485,1.2355;-.7166,1.9576,-.8636;-.375,2.8023,-.567;-1.0797,1.5164,-.0619; 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 206.7414307396 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 3.221e-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 0.010 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:-.4879,-1.6531,1.4463;-.1999,-2.0279,2.2796;.3093,-1.6157,.8725;-1.2285,-.1193,1.3985;1.7679,-1.39,.0044;2.5185,-.9761,.4334;1.1176,.3234,-1.9533;.458,.9444,-1.5698;1.5444,-.8077,-.7566;.6925,-.0721,-2.7156;-1.6825,.7498,1.3316;-2.6148,.5485,1.2355;-.7166,1.9576,-.8636;-.375,2.8023,-.567;-1.0797,1.5164,-.0619; 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 1094 GEPOL Volume 589.9262 GEPOL Surface-area 496.7404 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42460393 206.74143074 -588.16603467 -937.68580774 349.51977306 -0.04234740 -760.55366956 379.12906563 2.00605477 24.999996452505 24.999996452505 49.999992905009 -25.072545674784 -2.232226734892 -27.304772409675 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 -529.9759 -529.9544 -529.9536 -529.9495 -529.9257 -30.3746 -30.0805 -30.0619 -29.5741 -29.5550 -16.1150 -15.9442 -15.9184 -15.8844 -15.7519 -13.0771 -13.0549 -11.8973 -11.8477 -11.1996 -10.0810 -9.9840 -9.9342 -9.8964 -9.7916 3.5095 4.5671 4.5944 5.5147 5.5472 7.7433 8.8221 8.8543 10.0783 10.1201 22.6813 23.1424 23.4933 23.6908 24.5093 25.0370 25.5036 25.7976 26.0710 26.9888 27.5527 27.6740 27.9796 28.4511 28.8753 31.6613 31.7821 32.6855 32.8470 33.0213 33.3052 33.7688 33.9744 36.3810 36.5341 47.3993 47.5592 48.2348 48.3951 48.4780 48.6560 48.7109 48.7343 48.7686 48.8166 48.9885 49.0289 49.4432 49.4820 49.5890 52.4946 52.7757 53.5211 54.3692 54.4015 68.3278 69.1266 69.4021 69.5048 69.8666 74.7728 75.3820 75.6389 76.1805 76.4319 688.4603 688.5317 694.7861 694.9415 695.7506 -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 -0.922501 0.459116 0.464704 0.464328 -0.924395 0.457893 -0.921653 0.463166 0.463660 0.458437 -0.920290 0.458785 -0.922918 0.458383 0.463286 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 8.9225 0.5409 0.5353 0.5357 8.9244 0.5421 8.9217 0.5368 0.5363 0.5416 8.9203 0.5412 8.9229 0.5416 0.5367 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 -0.9225 0.4591 0.4647 0.4643 -0.9244 0.4579 -0.9217 0.4632 0.4637 0.4584 -0.9203 0.4588 -0.9229 0.4584 0.4633 1.6162 0.7742 0.8109 0.8121 1.6120 0.7750 1.6176 0.8134 0.8122 0.7740 1.6204 0.7737 1.6152 0.7741 0.8132 1.6162 0.7742 0.8109 0.8121 1.6120 0.7750 1.6176 0.8134 0.8122 0.7740 1.6204 0.7737 1.6152 0.7741 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7737 0.6532 0.1600 0.1565 0.6512 0.7751 0.6497 0.6501 0.1624 0.7747 0.1622 0.7746 0.1645 0.7747 0.6481 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003970021 -381.393016575570 0.02305 -0.01383 0.00921 0.18050 0.00777 0.18827 0.51409 0.02992 0.54401 0.57575 1.46343 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:-.4908,-1.6778,1.4167;-.2232,-1.9953,2.2861;.3499,-1.5939,.9057;-1.2395,-.1392,1.4114;1.7802,-1.4166,-.0365;2.4887,-.9811,.4513;1.1274,.3439,-1.9627;.4545,.944,-1.5644;1.5448,-.7858,-.7583;.6847,-.0801,-2.7037;-1.6707,.7437,1.3429;-2.6068,.5582,1.2247;-.7351,1.9552,-.8703;-.3582,2.7877,-.5706;-1.0828,1.5175,-.0581; 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 206.1862944916 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 3.286e-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 0.007 sec Total time needed 0.012 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:-.4908,-1.6778,1.4167;-.2232,-1.9953,2.2861;.3499,-1.5939,.9057;-1.2395,-.1392,1.4114;1.7802,-1.4166,-.0365;2.4887,-.9811,.4513;1.1274,.3439,-1.9627;.4545,.944,-1.5644;1.5448,-.7858,-.7583;.6847,-.0801,-2.7037;-1.6707,.7437,1.3429;-2.6068,.5582,1.2247;-.7351,1.9552,-.8703;-.3582,2.7877,-.5706;-1.0828,1.5175,-.0581; 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 1092 GEPOL Volume 591.8630 GEPOL Surface-area 498.6383 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42596935 206.18629449 -587.61226385 -936.52344454 348.91118070 -0.04434213 -760.49729531 379.07132595 2.00621161 24.999975997158 24.999975997158 49.999951994315 -25.063312806005 -2.231326149249 -27.294638955254 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 -529.9967 -529.9933 -529.9828 -529.9769 -529.9711 -30.3509 -30.0609 -30.0368 -29.5523 -29.5372 -15.9678 -15.8669 -15.8622 -15.8316 -15.7115 -13.0621 -13.0052 -11.9696 -11.8932 -11.3167 -10.0175 -9.9802 -9.9401 -9.8832 -9.8390 3.4717 4.5271 4.5583 5.4837 5.5047 7.6692 8.7424 8.7856 10.0066 10.0572 22.5894 23.1286 23.5138 23.7150 24.4784 25.0581 25.6053 25.7945 26.0440 27.0265 27.6250 27.7264 28.0209 28.5178 28.9781 31.5106 31.6594 32.5247 32.6606 32.7794 33.1180 33.7384 34.0122 36.4839 36.6749 47.5110 47.5505 48.2258 48.3562 48.4388 48.6434 48.6845 48.7192 48.7620 48.8372 48.9834 48.9979 49.4047 49.4447 49.5404 52.3458 52.4974 53.5886 54.3065 54.3946 68.1625 69.0310 69.2311 69.3162 69.7971 74.3579 75.2091 75.4302 76.0521 76.0971 688.4006 688.4161 694.8709 694.9459 695.7917 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 -0.920746 0.458354 0.461806 0.463068 -0.921136 0.457263 -0.920466 0.462670 0.462719 0.458440 -0.919555 0.458472 -0.921640 0.458217 0.462534 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 8.9207 0.5416 0.5382 0.5369 8.9211 0.5427 8.9205 0.5373 0.5373 0.5416 8.9196 0.5415 8.9216 0.5418 0.5375 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 -0.9207 0.4584 0.4618 0.4631 -0.9211 0.4573 -0.9205 0.4627 0.4627 0.4584 -0.9196 0.4585 -0.9216 0.4582 0.4625 1.6179 0.7744 0.8135 0.8131 1.6177 0.7752 1.6196 0.8136 0.8129 0.7739 1.6213 0.7738 1.6174 0.7741 0.8137 1.6179 0.7744 0.8135 0.8131 1.6177 0.7752 1.6196 0.8136 0.8129 0.7739 1.6213 0.7738 1.6174 0.7741 0.8137 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.6518 0.1614 0.1614 0.6514 0.7761 0.6492 0.6498 0.1641 0.7749 0.1631 0.7748 0.1647 0.7750 0.6488 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003969924 -381.394386463163 -0.00829 -0.01234 -0.02063 0.27892 0.00883 0.28775 0.70237 0.01919 0.72156 0.77709 1.97521 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:-.4899,-1.6902,1.393;-.2203,-1.9482,2.2866;.362,-1.5891,.9029;-1.2357,-.1492,1.4025;1.779,-1.433,-.0604;2.4521,-.9864,.4733;1.1356,.3661,-1.961;.4453,.9479,-1.562;1.5491,-.7738,-.7615;.6832,-.0948,-2.6779;-1.66,.7403,1.361;-2.5946,.5588,1.2136;-.7581,1.9518,-.8741;-.3385,2.7657,-.5699;-1.0861,1.5146,-.0521; 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 206.0775254583 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 3.324e-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:-.4899,-1.6902,1.393;-.2203,-1.9482,2.2866;.362,-1.5891,.9029;-1.2357,-.1492,1.4025;1.779,-1.433,-.0604;2.4521,-.9864,.4733;1.1356,.3661,-1.961;.4453,.9479,-1.562;1.5491,-.7738,-.7615;.6832,-.0948,-2.6779;-1.66,.7403,1.361;-2.5946,.5588,1.2136;-.7581,1.9518,-.8741;-.3385,2.7657,-.5699;-1.0861,1.5146,-.0521; 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 1102 GEPOL Volume 592.8948 GEPOL Surface-area 500.0657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42636109 206.07752546 -587.50388655 -936.23246203 348.72857548 -0.04602173 -760.46146365 379.03510255 2.00630880 24.999967788770 24.999967788770 49.999935577539 -25.057155074803 -2.230839861357 -27.287994936160 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 -530.0168 -530.0075 -530.0048 -530.0029 -529.9973 -30.3434 -30.0499 -30.0282 -29.5399 -29.5205 -15.8655 -15.8386 -15.7899 -15.7590 -15.6854 -13.0528 -12.9803 -12.0321 -11.9408 -11.4176 -9.9981 -9.9776 -9.9388 -9.8685 -9.8469 3.4389 4.4926 4.5371 5.4648 5.4839 7.6094 8.6981 8.7421 9.9753 10.0017 22.5134 23.1125 23.5071 23.7027 24.4545 25.0700 25.6373 25.8016 26.0384 27.0694 27.6587 27.7562 28.1064 28.6107 29.1017 31.4314 31.5822 32.3817 32.5262 32.6876 33.0382 33.7771 34.0705 36.5957 36.7521 47.5641 47.5975 48.2043 48.3202 48.4034 48.6081 48.6807 48.7068 48.7761 48.8644 48.9787 48.9975 49.4128 49.4364 49.5207 52.1339 52.2671 53.6164 54.2677 54.3659 68.0634 68.9077 69.0948 69.1756 69.6135 74.1441 75.0440 75.3373 75.8477 75.9400 688.3654 688.3704 694.9275 694.9735 695.8317 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 -0.919268 0.457719 0.460955 0.462175 -0.919518 0.456876 -0.919300 0.461939 0.461878 0.458195 -0.919206 0.458038 -0.920182 0.458030 0.461669 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 0.5423 0.5390 0.5378 8.9195 0.5431 8.9193 0.5381 0.5381 0.5418 8.9192 0.5420 8.9202 0.5420 0.5383 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 0.4577 0.4610 0.4622 -0.9195 0.4569 -0.9193 0.4619 0.4619 0.4582 -0.9192 0.4580 -0.9202 0.4580 0.4617 1.6199 0.7748 0.8142 0.8139 1.6205 0.7753 1.6214 0.8142 0.8135 0.7739 1.6218 0.7740 1.6198 0.7741 0.8144 1.6199 0.7748 0.8142 0.8139 1.6205 0.7753 1.6214 0.8142 0.8135 0.7739 1.6218 0.7740 1.6198 0.7741 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7758 0.6509 0.1632 0.1636 0.6508 0.7765 0.6492 0.6499 0.1650 0.7753 0.1640 0.7753 0.1649 0.7754 0.6495 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003986763 -381.394668315929 0.00268 -0.00935 -0.00667 0.31277 0.00694 0.31972 0.78133 0.01204 0.79337 0.85539 2.17423 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:-.4871,-1.6837,1.3902;-.2152,-1.9356,2.28;.3573,-1.5893,.8922;-1.2318,-.1478,1.4025;1.7733,-1.4324,-.0623;2.4435,-.9949,.4742;1.1399,.3736,-1.9562;.4438,.9499,-1.5592;1.5513,-.772,-.7626;.6874,-.0984,-2.6647;-1.657,.7418,1.37;-2.5888,.5581,1.208;-.7672,1.9468,-.8758;-.3363,2.7536,-.5713;-1.0899,1.5105,-.0512; 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 206.3549673833 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 3.287e-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 0.010 sec Total time needed 0.013 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:-.4871,-1.6837,1.3902;-.2152,-1.9356,2.28;.3573,-1.5893,.8922;-1.2318,-.1478,1.4025;1.7733,-1.4324,-.0623;2.4435,-.9949,.4742;1.1399,.3736,-1.9562;.4438,.9499,-1.5592;1.5513,-.772,-.7626;.6874,-.0984,-2.6647;-1.657,.7418,1.37;-2.5888,.5581,1.208;-.7672,1.9468,-.8758;-.3363,2.7536,-.5713;-1.0899,1.5105,-.0512; 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 1100 GEPOL Volume 592.0477 GEPOL Surface-area 499.2556 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42656254 206.35496738 -587.78152993 -936.73825808 348.95672815 -0.04597889 -760.48648774 379.05992520 2.00624344 24.999967902071 24.999967902071 49.999935804142 -25.060755607435 -2.231245711247 -27.292001318683 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 -530.0073 -530.0020 -529.9992 -529.9782 -529.9752 -30.3641 -30.0637 -30.0533 -29.5503 -29.5416 -15.8846 -15.8516 -15.7815 -15.7673 -15.7254 -13.0542 -12.9893 -12.0385 -11.9536 -11.4356 -10.0029 -9.9774 -9.9367 -9.8688 -9.8427 3.4551 4.5172 4.5538 5.4814 5.5301 7.6308 8.7364 8.7650 10.0068 10.0336 22.5142 23.1022 23.4976 23.6898 24.4881 25.0919 25.6310 25.8119 26.0409 27.0882 27.6820 27.7672 28.1202 28.6666 29.1490 31.4324 31.5986 32.3934 32.5328 32.7136 33.0930 33.8265 34.1135 36.6695 36.7927 47.5916 47.6357 48.1876 48.3044 48.3928 48.6006 48.6727 48.7020 48.7718 48.8434 48.9692 48.9914 49.4187 49.4401 49.5197 52.0828 52.2383 53.6214 54.2733 54.3735 68.1605 68.9502 69.1189 69.1868 69.7908 74.3335 75.1185 75.3897 75.8828 76.1015 688.4018 688.4333 695.0082 695.0204 695.8784 -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 -0.919296 0.457686 0.461368 0.462315 -0.919486 0.456914 -0.919165 0.461768 0.461900 0.458104 -0.919521 0.457781 -0.919701 0.458018 0.461316 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 0.5423 0.5386 0.5377 8.9195 0.5431 8.9192 0.5382 0.5381 0.5419 8.9195 0.5422 8.9197 0.5420 0.5387 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 0.4577 0.4614 0.4623 -0.9195 0.4569 -0.9192 0.4618 0.4619 0.4581 -0.9195 0.4578 -0.9197 0.4580 0.4613 1.6201 0.7748 0.8144 0.8138 1.6206 0.7751 1.6217 0.8143 0.8137 0.7739 1.6217 0.7741 1.6206 0.7740 0.8149 1.6201 0.7748 0.8144 0.8138 1.6206 0.7751 1.6217 0.8143 0.8137 0.7739 1.6217 0.7741 1.6206 0.7740 0.8149 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7758 0.6503 0.1639 0.1642 0.6500 0.7764 0.6491 0.6498 0.1653 0.7754 0.1644 0.7756 0.1652 0.7754 0.6498 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003998302 -381.394840447721 0.01475 -0.00380 0.01095 0.28465 0.00571 0.29036 0.76229 0.01301 0.77530 0.82796 2.10451 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:-.4873,-1.6827,1.3791;-.2069,-1.9002,2.2749;.3496,-1.5927,.8693;-1.2233,-.1491,1.3984;1.7703,-1.4376,-.0695;2.4232,-1.0003,.4861;1.1442,.3825,-1.9485;.4427,.9532,-1.5539;1.5531,-.7713,-.7643;.6941,-.1008,-2.6476;-1.6499,.741,1.3805;-2.5785,.5576,1.2095;-.7776,1.9386,-.8763;-.3358,2.7375,-.5746;-1.0949,1.5047,-.0492; 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 206.6909641720 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 3.263e-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:-.4873,-1.6827,1.3791;-.2069,-1.9002,2.2749;.3496,-1.5927,.8693;-1.2233,-.1491,1.3984;1.7703,-1.4376,-.0695;2.4232,-1.0003,.4861;1.1442,.3825,-1.9485;.4427,.9532,-1.5539;1.5531,-.7713,-.7643;.6941,-.1008,-2.6476;-1.6499,.741,1.3805;-2.5785,.5576,1.2095;-.7776,1.9386,-.8763;-.3358,2.7375,-.5746;-1.0949,1.5047,-.0492; 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 1098 GEPOL Volume 591.1148 GEPOL Surface-area 498.4504 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42675313 206.69096417 -588.11771730 -937.35224322 349.23452592 -0.04629271 -760.51229785 379.08554472 2.00617594 24.999968932017 24.999968932017 49.999937864034 -25.063890042780 -2.231640127653 -27.295530170433 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 -529.9969 -529.9934 -529.9903 -529.9885 -529.9812 -30.3865 -30.0811 -30.0735 -29.5619 -29.5545 -15.8985 -15.8629 -15.7973 -15.7764 -15.7417 -13.0552 -12.9882 -12.0558 -11.9699 -11.4665 -10.0062 -9.9782 -9.9348 -9.8680 -9.8427 3.4620 4.5293 4.5745 5.5111 5.5607 7.6417 8.7576 8.7948 10.0235 10.0725 22.4976 23.1025 23.4878 23.6847 24.5090 25.0953 25.6213 25.8187 26.0322 27.1049 27.6820 27.7770 28.1336 28.7283 29.2177 31.4378 31.5964 32.3758 32.5460 32.7098 33.1468 33.8979 34.1706 36.7647 36.8694 47.6444 47.6796 48.1688 48.2894 48.3812 48.5942 48.6669 48.6901 48.7647 48.8213 48.9590 48.9820 49.4300 49.4497 49.5230 52.0032 52.1466 53.6190 54.2743 54.3647 68.1856 68.9800 69.1563 69.2499 69.8166 74.4661 75.2103 75.4696 75.9562 76.2066 688.4479 688.4694 695.0705 695.1032 695.9290 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 -0.919633 0.458010 0.461802 0.462235 -0.919639 0.457170 -0.919099 0.461705 0.462169 0.458011 -0.919931 0.457428 -0.919328 0.458051 0.461048 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 8.9196 0.5420 0.5382 0.5378 8.9196 0.5428 8.9191 0.5383 0.5378 0.5420 8.9199 0.5426 8.9193 0.5419 0.5390 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 -0.9196 0.4580 0.4618 0.4622 -0.9196 0.4572 -0.9191 0.4617 0.4622 0.4580 -0.9199 0.4574 -0.9193 0.4581 0.4610 1.6204 0.7744 0.8144 0.8139 1.6210 0.7749 1.6220 0.8145 0.8136 0.7738 1.6212 0.7744 1.6213 0.7738 0.8153 1.6204 0.7744 0.8144 0.8139 1.6210 0.7749 1.6220 0.8145 0.8136 0.7738 1.6212 0.7744 1.6213 0.7738 0.8153 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7753 0.6490 0.1656 0.1655 0.6486 0.7761 0.6485 0.6496 0.1658 0.7755 0.1650 0.7759 0.1657 0.7754 0.6499 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.004016962 -381.394954384420 0.01990 0.00165 0.02155 0.29529 0.00469 0.29998 0.76416 0.01236 0.77652 0.83273 2.11662 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:-.4873,-1.6802,1.3753;-.2071,-1.8918,2.2699;.3489,-1.5938,.8602;-1.2204,-.1492,1.3982;1.7712,-1.4377,-.0722;2.4173,-1.0028,.4929;1.1445,.3859,-1.9472;.4397,.9529,-1.553;1.5553,-.767,-.7637;.6966,-.1057,-2.6423;-1.6477,.7405,1.3822;-2.5766,.5589,1.2143;-.7813,1.9361,-.8762;-.3334,2.7324,-.5758;-1.0964,1.502,-.0486; 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 206.8019586071 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 3.260e-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 0.008 sec Total time needed 0.012 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:-.4873,-1.6802,1.3753;-.2071,-1.8918,2.2699;.3489,-1.5938,.8602;-1.2204,-.1492,1.3982;1.7712,-1.4377,-.0722;2.4173,-1.0028,.4929;1.1445,.3859,-1.9472;.4397,.9529,-1.553;1.5553,-.767,-.7637;.6966,-.1057,-2.6423;-1.6477,.7405,1.3822;-2.5766,.5589,1.2143;-.7813,1.9361,-.8762;-.3334,2.7324,-.5758;-1.0964,1.502,-.0486; 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 1097 GEPOL Volume 590.8160 GEPOL Surface-area 498.1505 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42681705 206.80195861 -588.22877565 -937.56473352 349.33595787 -0.04636016 -760.51888097 379.09206392 2.00615880 24.999968209672 24.999968209672 49.999936419345 -25.064594119131 -2.231770283024 -27.296364402155 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 -530.0018 -529.9992 -529.9954 -529.9927 -529.9816 -30.3914 -30.0855 -30.0762 -29.5615 -29.5569 -15.9109 -15.8714 -15.8087 -15.7851 -15.7454 -13.0524 -12.9852 -12.0572 -11.9698 -11.4699 -10.0089 -9.9783 -9.9352 -9.8681 -9.8444 3.4625 4.5324 4.5797 5.5152 5.5745 7.6435 8.7573 8.8069 10.0341 10.0703 22.5007 23.1057 23.4935 23.6905 24.5236 25.0859 25.6080 25.8120 26.0198 27.1042 27.6649 27.7690 28.1288 28.7332 29.2211 31.4428 31.5960 32.3639 32.5452 32.7218 33.1755 33.9195 34.1848 36.7728 36.8861 47.6583 47.6909 48.1705 48.2933 48.3845 48.5931 48.6726 48.6857 48.7610 48.8111 48.9553 48.9783 49.4330 49.4536 49.5276 51.9770 52.1204 53.6047 54.2648 54.3538 68.1982 68.9764 69.1520 69.2712 69.8719 74.4906 75.2309 75.4934 75.9785 76.2188 688.4553 688.4710 695.0835 695.1254 695.9383 -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 -0.919982 0.458030 0.461997 0.462381 -0.919681 0.457360 -0.919176 0.461734 0.462295 0.458103 -0.920251 0.457369 -0.919469 0.458153 0.461135 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 8.9200 0.5420 0.5380 0.5376 8.9197 0.5426 8.9192 0.5383 0.5377 0.5419 8.9203 0.5426 8.9195 0.5418 0.5389 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 -0.9200 0.4580 0.4620 0.4624 -0.9197 0.4574 -0.9192 0.4617 0.4623 0.4581 -0.9203 0.4574 -0.9195 0.4582 0.4611 1.6202 0.7743 0.8143 0.8139 1.6213 0.7748 1.6220 0.8145 0.8135 0.7737 1.6208 0.7744 1.6212 0.7737 0.8153 1.6202 0.7743 0.8143 0.8139 1.6213 0.7748 1.6220 0.8145 0.8135 0.7737 1.6208 0.7744 1.6212 0.7737 0.8153 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7751 0.6480 0.1662 0.1663 0.6478 0.7758 0.6479 0.6492 0.1662 0.7754 0.1653 0.7759 0.1660 0.7753 0.6495 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.004022813 -381.394983825219 0.02080 0.00435 0.02515 0.28849 0.00374 0.29223 0.77275 0.01187 0.78462 0.83765 2.12914 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:-.4891,-1.6837,1.3691;-.2046,-1.8733,2.2692;.3474,-1.5973,.8508;-1.2187,-.1527,1.3939;1.7705,-1.4361,-.0729;2.4123,-1.0052,.498;1.1439,.3871,-1.9461;.4374,.9518,-1.5514;1.5562,-.7637,-.7632;.699,-.1087,-2.6398;-1.6452,.738,1.3844;-2.5755,.5603,1.2175;-.7827,1.9338,-.8737;-.3318,2.7297,-.5768;-1.0962,1.5004,-.045; 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 206.9045192909 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 3.257e-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 0.221 sec Total time needed 0.226 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:-.4891,-1.6837,1.3691;-.2046,-1.8733,2.2692;.3474,-1.5973,.8508;-1.2187,-.1527,1.3939;1.7705,-1.4361,-.0729;2.4123,-1.0052,.498;1.1439,.3871,-1.9461;.4374,.9518,-1.5514;1.5562,-.7637,-.7632;.699,-.1087,-2.6398;-1.6452,.738,1.3844;-2.5755,.5603,1.2175;-.7827,1.9338,-.8737;-.3318,2.7297,-.5768;-1.0962,1.5004,-.045; 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 1098 GEPOL Volume 590.5992 GEPOL Surface-area 497.9118 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42688884 206.90451929 -588.33140813 -937.76484118 349.43343305 -0.04649333 -760.51481248 379.08792364 2.00616998 24.999968727188 24.999968727188 49.999937454375 -25.064080985237 -2.231825205834 -27.295906191071 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 -530.0098 -530.0008 -529.9978 -529.9879 -529.9816 -30.3903 -30.0785 -30.0771 -29.5600 -29.5464 -15.9158 -15.8649 -15.8149 -15.7924 -15.7485 -13.0442 -12.9790 -12.0518 -11.9714 -11.4727 -10.0068 -9.9778 -9.9320 -9.8659 -9.8410 3.4606 4.5299 4.5812 5.5148 5.5807 7.6410 8.7572 8.8144 10.0416 10.0707 22.4967 23.1127 23.5032 23.7005 24.5336 25.0740 25.5971 25.8023 26.0052 27.0994 27.6452 27.7597 28.1130 28.7348 29.2253 31.4504 31.5914 32.3573 32.5557 32.7185 33.1862 33.9332 34.1985 36.7755 36.9037 47.6777 47.6977 48.1779 48.3001 48.3915 48.5995 48.6733 48.6851 48.7612 48.8061 48.9567 48.9799 49.4368 49.4599 49.5333 51.9683 52.0819 53.5910 54.2629 54.3341 68.1814 68.9870 69.1492 69.2707 69.8668 74.5037 75.2471 75.5127 75.9911 76.2226 688.4669 688.4678 695.1006 695.1511 695.9531 -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 -0.920237 0.458120 0.462082 0.462315 -0.919638 0.457570 -0.919331 0.461819 0.462478 0.458201 -0.920560 0.457406 -0.919634 0.458185 0.461223 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 8.9202 0.5419 0.5379 0.5377 8.9196 0.5424 8.9193 0.5382 0.5375 0.5418 8.9206 0.5426 8.9196 0.5418 0.5388 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 -0.9202 0.4581 0.4621 0.4623 -0.9196 0.4576 -0.9193 0.4618 0.4625 0.4582 -0.9206 0.4574 -0.9196 0.4582 0.4612 1.6204 0.7742 0.8142 0.8140 1.6216 0.7747 1.6218 0.8145 0.8134 0.7736 1.6204 0.7744 1.6210 0.7737 0.8153 1.6204 0.7742 0.8142 0.8140 1.6216 0.7747 1.6218 0.8145 0.8134 0.7736 1.6204 0.7744 1.6210 0.7737 0.8153 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7750 0.6468 0.1673 0.1673 0.6469 0.7755 0.6472 0.6487 0.1667 0.7752 0.1657 0.7758 0.1665 0.7752 0.6490 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.004028795 -381.395007501465 0.02574 0.00703 0.03276 0.30220 0.00371 0.30591 0.77549 0.01033 0.78582 0.84390 2.14504 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:-.4891,-1.6878,1.3569;-.1952,-1.8391,2.2641;.3449,-1.6049,.8307;-1.216,-.1592,1.3848;1.7693,-1.4369,-.0784;2.3929,-1.0072,.5169;1.1432,.391,-1.9444;.4306,.9488,-1.5497;1.5596,-.7554,-.7621;.7037,-.1175,-2.633;-1.6398,.7339,1.3896;-2.5726,.5639,1.2242;-.7865,1.9297,-.8695;-.3266,2.7232,-.5786;-1.0954,1.498,-.0375; 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 207.0812200842 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 3.250e-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 0.007 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:-.4891,-1.6878,1.3569;-.1952,-1.8391,2.2641;.3449,-1.6049,.8307;-1.216,-.1592,1.3848;1.7693,-1.4369,-.0784;2.3929,-1.0072,.5169;1.1432,.391,-1.9444;.4306,.9488,-1.5497;1.5596,-.7554,-.7621;.7037,-.1175,-2.633;-1.6398,.7339,1.3896;-2.5726,.5639,1.2242;-.7865,1.9297,-.8695;-.3266,2.7232,-.5786;-1.0954,1.498,-.0375; 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 1100 GEPOL Volume 590.3646 GEPOL Surface-area 497.5353 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42699873 207.08122008 -588.50821881 -938.10296598 349.59474717 -0.04696074 -760.50115308 379.07415435 2.00620682 24.999968063719 24.999968063719 49.999936127439 -25.062054264182 -2.231826232872 -27.293880497054 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 -530.0214 -530.0104 -530.0060 -529.9999 -529.9850 -30.3869 -30.0714 -30.0695 -29.5514 -29.5265 -15.9183 -15.8426 -15.8250 -15.7932 -15.7373 -13.0326 -12.9632 -12.0551 -11.9770 -11.4885 -10.0041 -9.9777 -9.9284 -9.8607 -9.8363 3.4483 4.5159 4.5775 5.5100 5.5803 7.6255 8.7532 8.8206 10.0468 10.0767 22.4712 23.1260 23.5152 23.7167 24.5369 25.0466 25.5680 25.7883 25.9766 27.0983 27.6112 27.7432 28.1030 28.7366 29.2325 31.4630 31.5772 32.3068 32.5585 32.7015 33.2383 33.9607 34.2207 36.7717 36.9294 47.6998 47.7173 48.1898 48.3099 48.4023 48.6097 48.6707 48.6947 48.7657 48.8033 48.9578 48.9850 49.4451 49.4653 49.5386 51.9219 52.0044 53.5679 54.2431 54.3113 68.1033 68.9646 69.1259 69.2716 69.8132 74.5157 75.2629 75.5178 75.9693 76.2444 688.4629 688.4757 695.1347 695.2001 695.9803 -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 -0.920098 0.457956 0.462040 0.462198 -0.919715 0.457862 -0.919450 0.461910 0.462747 0.458357 -0.920918 0.457406 -0.919848 0.458222 0.461330 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 8.9201 0.5420 0.5380 0.5378 8.9197 0.5421 8.9194 0.5381 0.5373 0.5416 8.9209 0.5426 8.9198 0.5418 0.5387 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 -0.9201 0.4580 0.4620 0.4622 -0.9197 0.4579 -0.9194 0.4619 0.4627 0.4584 -0.9209 0.4574 -0.9198 0.4582 0.4613 1.6211 0.7743 0.8143 0.8141 1.6221 0.7745 1.6217 0.8144 0.8131 0.7735 1.6198 0.7745 1.6208 0.7737 0.8152 1.6211 0.7743 0.8143 0.8141 1.6221 0.7745 1.6217 0.8144 0.8131 0.7735 1.6198 0.7745 1.6208 0.7737 0.8152 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7750 0.6453 0.1689 0.1690 0.6453 0.7751 0.6460 0.6478 0.1675 0.7750 0.1664 0.7757 0.1673 0.7751 0.6481 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.004041859 -381.395001207322 0.02634 0.00965 0.03599 0.32506 0.00321 0.32827 0.79182 0.00721 0.79903 0.86459 2.19761 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:-.4879,-1.6847,1.365;-.2002,-1.8635,2.2656;.3476,-1.6,.8445;-1.219,-.1553,1.3896;1.7703,-1.4365,-.0744;2.4034,-1.0031,.5065;1.1429,.3864,-1.9462;.4351,.9494,-1.5514;1.5562,-.7611,-.7622;.7006,-.112,-2.6395;-1.6437,.7365,1.3851;-2.5756,.5622,1.2216;-.7817,1.9326,-.8713;-.3305,2.7293,-.5773;-1.0946,1.5001,-.0415; 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 206.9934233869 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 3.250e-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 0.009 sec Total time needed 0.013 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:-.4879,-1.6847,1.365;-.2002,-1.8635,2.2656;.3476,-1.6,.8445;-1.219,-.1553,1.3896;1.7703,-1.4365,-.0744;2.4034,-1.0031,.5065;1.1429,.3864,-1.9462;.4351,.9494,-1.5514;1.5562,-.7611,-.7622;.7006,-.112,-2.6395;-1.6437,.7365,1.3851;-2.5756,.5622,1.2216;-.7817,1.9326,-.8713;-.3305,2.7293,-.5773;-1.0946,1.5001,-.0415; 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 1096 GEPOL Volume 590.4292 GEPOL Surface-area 497.6702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42693715 206.99342339 -588.42036054 -937.93396322 349.51360269 -0.04659523 -760.50903017 379.08209302 2.00618558 24.999968724323 24.999968724323 49.999937448646 -25.063576503545 -2.231869799965 -27.295446303509 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 -529.9988 -529.9961 -529.9931 -529.9867 -529.9781 -30.3892 -30.0766 -30.0738 -29.5558 -29.5404 -15.9129 -15.8597 -15.8186 -15.7945 -15.7495 -13.0407 -12.9730 -12.0513 -11.9692 -11.4727 -10.0032 -9.9766 -9.9293 -9.8623 -9.8375 3.4599 4.5302 4.5823 5.5145 5.5855 7.6408 8.7627 8.8210 10.0476 10.0813 22.4831 23.1207 23.5104 23.7098 24.5355 25.0698 25.5911 25.7972 25.9953 27.1032 27.6388 27.7542 28.1240 28.7319 29.2234 31.4664 31.5944 32.3482 32.5641 32.7214 33.2135 33.9421 34.2044 36.7613 36.9094 47.6823 47.7092 48.1846 48.3047 48.3956 48.6027 48.6724 48.6906 48.7629 48.8067 48.9582 48.9829 49.4416 49.4625 49.5347 51.9653 52.0660 53.5820 54.2565 54.3306 68.1717 68.9940 69.1627 69.2841 69.8726 74.5255 75.2673 75.5284 75.9891 76.2492 688.4755 688.4834 695.1256 695.1766 695.9713 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 -0.919826 0.457751 0.461937 0.462273 -0.919672 0.457660 -0.919375 0.461888 0.462591 0.458285 -0.920571 0.457411 -0.919817 0.458160 0.461304 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 8.9198 0.5422 0.5381 0.5377 8.9197 0.5423 8.9194 0.5381 0.5374 0.5417 8.9206 0.5426 8.9198 0.5418 0.5387 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 -0.9198 0.4578 0.4619 0.4623 -0.9197 0.4577 -0.9194 0.4619 0.4626 0.4583 -0.9206 0.4574 -0.9198 0.4582 0.4613 1.6209 0.7745 0.8144 0.8141 1.6218 0.7746 1.6218 0.8145 0.8133 0.7736 1.6204 0.7745 1.6208 0.7737 0.8152 1.6209 0.7745 0.8144 0.8141 1.6218 0.7746 1.6218 0.8145 0.8133 0.7736 1.6204 0.7745 1.6208 0.7737 0.8152 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6464 0.1678 0.1681 0.6464 0.7754 0.6467 0.6483 0.1671 0.7751 0.1660 0.7758 0.1669 0.7752 0.6484 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.004033354 -381.395020932088 0.01925 0.00727 0.02653 0.31400 0.00329 0.31729 0.78207 0.00887 0.79094 0.85262 2.16719 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:-.4879,-1.6847,1.365;-.2002,-1.8635,2.2656;.3476,-1.6,.8445;-1.219,-.1553,1.3896;1.7703,-1.4365,-.0744;2.4034,-1.0031,.5065;1.1429,.3864,-1.9462;.4351,.9494,-1.5514;1.5562,-.7611,-.7622;.7006,-.112,-2.6395;-1.6437,.7365,1.3851;-2.5756,.5622,1.2216;-.7817,1.9326,-.8713;-.3305,2.7293,-.5773;-1.0946,1.5001,-.0415; 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 206.9934233869 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 3.250e-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:-.4879,-1.6847,1.365;-.2002,-1.8635,2.2656;.3476,-1.6,.8445;-1.219,-.1553,1.3896;1.7703,-1.4365,-.0744;2.4034,-1.0031,.5065;1.1429,.3864,-1.9462;.4351,.9494,-1.5514;1.5562,-.7611,-.7622;.7006,-.112,-2.6395;-1.6437,.7365,1.3851;-2.5756,.5622,1.2216;-.7817,1.9326,-.8713;-.3305,2.7293,-.5773;-1.0946,1.5001,-.0415; 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 1096 GEPOL Volume 590.4292 GEPOL Surface-area 497.6702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42699538 206.99342339 -588.42041877 -937.93723505 349.51681628 -0.04659880 -760.51273249 379.08573711 2.00617607 24.999968726297 24.999968726297 49.999937452594 -25.063682588738 -2.231873672042 -27.295556260780 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 -530.0052 -530.0033 -529.9984 -529.9963 -529.9829 -30.3913 -30.0799 -30.0749 -29.5571 -29.5436 -15.9145 -15.8620 -15.8206 -15.7955 -15.7513 -13.0421 -12.9753 -12.0536 -11.9711 -11.4750 -10.0061 -9.9782 -9.9317 -9.8637 -9.8405 3.4592 4.5294 4.5817 5.5140 5.5846 7.6400 8.7617 8.8201 10.0468 10.0797 22.4823 23.1201 23.5098 23.7092 24.5345 25.0680 25.5881 25.7960 25.9944 27.1022 27.6376 27.7529 28.1228 28.7308 29.2219 31.4646 31.5924 32.3465 32.5629 32.7190 33.2110 33.9404 34.2028 36.7600 36.9077 47.6809 47.7070 48.1831 48.3033 48.3934 48.6009 48.6712 48.6894 48.7615 48.8049 48.9566 48.9810 49.4402 49.4611 49.5328 51.9640 52.0641 53.5804 54.2550 54.3291 68.1698 68.9929 69.1617 69.2829 69.8704 74.5237 75.2660 75.5274 75.9881 76.2471 688.4722 688.4754 695.1223 695.1688 695.9654 -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 -0.920059 0.457872 0.462013 0.462322 -0.919688 0.457667 -0.919430 0.461915 0.462610 0.458309 -0.920619 0.457435 -0.919852 0.458179 0.461325 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 8.9201 0.5421 0.5380 0.5377 8.9197 0.5423 8.9194 0.5381 0.5374 0.5417 8.9206 0.5426 8.9199 0.5418 0.5387 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 -0.9201 0.4579 0.4620 0.4623 -0.9197 0.4577 -0.9194 0.4619 0.4626 0.4583 -0.9206 0.4574 -0.9199 0.4582 0.4613 1.6207 0.7743 0.8143 0.8140 1.6218 0.7746 1.6217 0.8144 0.8132 0.7735 1.6203 0.7744 1.6207 0.7737 0.8152 1.6207 0.7743 0.8143 0.8140 1.6218 0.7746 1.6217 0.8144 0.8132 0.7735 1.6203 0.7744 1.6207 0.7737 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7752 0.6463 0.1678 0.1681 0.6464 0.7754 0.6467 0.6483 0.1671 0.7751 0.1660 0.7758 0.1669 0.7752 0.6484 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.004033354 -381.395079159020 0.01925 0.00737 0.02663 0.31400 0.00339 0.31739 0.78207 0.00901 0.79108 0.85279 2.16762