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:.9227,1.8932,.2489;1.1344,2.7074,-.225;1.2563,1.1684,-.3307;-.7639,1.6222,.2203;.1676,-2.1931,-.5543;.7678,-2.8338,-.1596;1.737,-.1312,-1.3555;1.1773,-.8932,-1.0783;-.3148,-1.7995,.2082;1.3819,.1288,-2.2108;-1.7119,1.35,.2433;-1.8991,1.0636,-.6573;-1.1293,-1.0034,1.5289;-.3869,-.7366,2.0808;-1.4126,-.1723,1.0873; 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 210.2490788840 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 3.431e-02 Time for diagonalization 0.002 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 0.010 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:.9227,1.8932,.2489;1.1344,2.7074,-.225;1.2563,1.1684,-.3307;-.7639,1.6222,.2203;.1676,-2.1931,-.5543;.7678,-2.8338,-.1596;1.737,-.1312,-1.3555;1.1773,-.8932,-1.0783;-.3148,-1.7995,.2082;1.3819,.1288,-2.2108;-1.7119,1.35,.2433;-1.8991,1.0636,-.6573;-1.1293,-1.0034,1.5289;-.3869,-.7366,2.0808;-1.4126,-.1723,1.0873; 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 1117 GEPOL Volume 593.0125 GEPOL Surface-area 502.0614 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42630260 210.24907888 -591.67538149 -944.09740389 352.42202240 -0.05244062 -760.49260991 379.06630731 2.00622581 25.000006651892 25.000006651892 50.000013303784 -25.059180982596 -2.230316050212 -27.289497032808 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 -530.0579 -530.0456 -530.0375 -530.0276 -529.9889 -30.4041 -30.1003 -30.0813 -29.6139 -29.5657 -15.9054 -15.8610 -15.8066 -15.7795 -15.7223 -12.9276 -12.7778 -12.1765 -12.0789 -11.7219 -10.0367 -9.9603 -9.9584 -9.8631 -9.8503 3.1913 4.6106 4.7880 5.2859 5.6534 7.8153 8.4095 8.5687 9.6997 9.7945 22.2568 22.6759 23.5762 24.1489 24.5819 25.1878 25.5576 25.8144 26.3309 27.1947 27.3722 27.8156 28.4102 28.7322 28.9550 31.4365 31.6352 31.7104 32.2755 32.9271 33.2419 33.7743 34.0004 36.9742 37.6707 47.5131 47.6637 48.2129 48.2646 48.4408 48.5464 48.6285 48.7127 48.7651 48.8076 48.9724 49.0715 49.3645 49.4493 49.5652 51.4362 51.8116 53.8470 54.1664 54.4100 67.8680 68.2693 68.9331 69.3418 69.7671 74.1349 74.3552 75.0524 75.2324 75.7343 688.2499 688.3187 694.5827 694.8040 695.8714 -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 -0.917925 0.458511 0.459951 0.458740 -0.916205 0.458947 -0.917076 0.459888 0.458703 0.457675 -0.918767 0.455649 -0.912398 0.457484 0.456824 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 8.9179 0.5415 0.5400 0.5413 8.9162 0.5411 8.9171 0.5401 0.5413 0.5423 8.9188 0.5444 8.9124 0.5425 0.5432 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 -0.9179 0.4585 0.4600 0.4587 -0.9162 0.4589 -0.9171 0.4599 0.4587 0.4577 -0.9188 0.4556 -0.9124 0.4575 0.4568 1.6226 0.7743 0.8161 0.8176 1.6245 0.7734 1.6237 0.8162 0.8172 0.7745 1.6207 0.7768 1.6293 0.7753 0.8193 1.6226 0.7743 0.8161 0.8176 1.6245 0.7734 1.6237 0.8162 0.8172 0.7745 1.6207 0.7768 1.6293 0.7753 0.8193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7751 0.6514 0.1639 0.1633 0.6519 0.7748 0.1632 0.6560 0.6535 0.7755 0.1609 0.7776 0.1596 0.7753 0.6611 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004296842 -381.394750042561 0.80590 0.03209 0.83800 0.35289 -0.01690 0.33599 -1.07180 -0.01692 -1.08872 1.41437 3.59504 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:.9295,1.895,.251;1.1232,2.705,-.2313;1.2551,1.1702,-.3327;-.7608,1.6203,.222;.1682,-2.1915,-.5546;.768,-2.8308,-.158;1.7357,-.13,-1.3542;1.176,-.8924,-1.0776;-.3153,-1.7978,.2069;1.3865,.1252,-2.2135;-1.7085,1.3471,.2453;-1.8968,1.0634,-.6548;-1.131,-1.0038,1.5215;-.3936,-.745,2.0836;-1.4097,-.1645,1.0923; 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 210.3854331717 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 3.426e-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:.9295,1.895,.251;1.1232,2.705,-.2313;1.2551,1.1702,-.3327;-.7608,1.6203,.222;.1682,-2.1915,-.5546;.768,-2.8308,-.158;1.7357,-.13,-1.3542;1.176,-.8924,-1.0776;-.3153,-1.7978,.2069;1.3865,.1252,-2.2135;-1.7085,1.3471,.2453;-1.8968,1.0634,-.6548;-1.131,-1.0038,1.5215;-.3936,-.745,2.0836;-1.4097,-.1645,1.0923; 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 1114 GEPOL Volume 592.4986 GEPOL Surface-area 501.5088 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42636887 210.38543317 -591.81180205 -944.36489402 352.55309197 -0.05243333 -760.50266340 379.07629452 2.00619948 25.000003596655 25.000003596655 50.000007193311 -25.060690744162 -2.230536731520 -27.291227475682 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 -530.0630 -530.0350 -530.0254 -530.0140 -529.9888 -30.4119 -30.1071 -30.0878 -29.6130 -29.5763 -15.9113 -15.8610 -15.8066 -15.7868 -15.7260 -12.9327 -12.7818 -12.1761 -12.0890 -11.7234 -10.0377 -9.9640 -9.9560 -9.8621 -9.8475 3.2023 4.6201 4.7906 5.3083 5.6597 7.8259 8.4405 8.5748 9.7284 9.8035 22.2456 22.6701 23.5836 24.1567 24.5749 25.1842 25.5673 25.8096 26.3473 27.2140 27.3861 27.8291 28.4290 28.7272 28.9648 31.4561 31.6702 31.7326 32.3087 32.9335 33.2286 33.7576 34.0338 36.9858 37.6690 47.5220 47.6626 48.2125 48.2664 48.4263 48.5397 48.6336 48.7079 48.7594 48.8080 48.9755 49.0738 49.3613 49.4480 49.5537 51.4436 51.8109 53.8376 54.1774 54.3790 67.9394 68.3321 68.9308 69.4047 69.8477 74.1732 74.3811 75.1285 75.2557 75.7744 688.2754 688.3460 694.6419 694.8233 695.9029 -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 -0.917899 0.458247 0.459848 0.458643 -0.916501 0.458792 -0.917296 0.459993 0.458951 0.457659 -0.918145 0.455932 -0.912826 0.457397 0.457205 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 8.9179 0.5418 0.5402 0.5414 8.9165 0.5412 8.9173 0.5400 0.5410 0.5423 8.9181 0.5441 8.9128 0.5426 0.5428 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 -0.9179 0.4582 0.4598 0.4586 -0.9165 0.4588 -0.9173 0.4600 0.4590 0.4577 -0.9181 0.4559 -0.9128 0.4574 0.4572 1.6226 0.7744 0.8163 0.8176 1.6243 0.7735 1.6234 0.8161 0.8171 0.7745 1.6217 0.7766 1.6291 0.7753 0.8189 1.6226 0.7744 0.8163 0.8176 1.6243 0.7735 1.6234 0.8161 0.8171 0.7745 1.6217 0.7766 1.6291 0.7753 0.8189 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7753 0.6515 0.1637 0.1635 0.6521 0.7749 0.1637 0.6551 0.6530 0.7755 0.1616 0.7773 0.1606 0.7754 0.6598 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004299747 -381.394777556989 0.78643 0.02711 0.81354 0.34959 -0.01506 0.33454 -1.06640 -0.01755 -1.08395 1.39596 3.54825 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:.9406,1.9003,.2517;1.1039,2.7025,-.2518;1.2586,1.1708,-.33;-.7539,1.6182,.2312;.1691,-2.1875,-.5537;.7692,-2.8234,-.1529;1.7335,-.1281,-1.3523;1.173,-.8908,-1.0764;-.3184,-1.7932,.2054;1.394,.1194,-2.218;-1.7005,1.3428,.2563;-1.8924,1.0651,-.6443;-1.1372,-1.0076,1.5131;-.407,-.7527,2.0862;-1.4058,-.1651,1.0816; 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 210.5647007996 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 0.003 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:.9406,1.9003,.2517;1.1039,2.7025,-.2518;1.2586,1.1708,-.33;-.7539,1.6182,.2312;.1691,-2.1875,-.5537;.7692,-2.8234,-.1529;1.7335,-.1281,-1.3523;1.173,-.8908,-1.0764;-.3184,-1.7932,.2054;1.394,.1194,-2.218;-1.7005,1.3428,.2563;-1.8924,1.0651,-.6443;-1.1372,-1.0076,1.5131;-.407,-.7527,2.0862;-1.4058,-.1651,1.0816; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1111 GEPOL Volume 591.8713 GEPOL Surface-area 500.7843 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42651444 210.56470080 -591.99121524 -944.71324805 352.72203281 -0.05258750 -760.51045188 379.08393744 2.00617957 24.999998977390 24.999998977390 49.999997954779 -25.061676464548 -2.230810943206 -27.292487407754 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 -530.0580 -530.0282 -530.0199 -530.0108 -530.0045 -30.4202 -30.1080 -30.0966 -29.6056 -29.5840 -15.9147 -15.8662 -15.8077 -15.7847 -15.7287 -12.9390 -12.7881 -12.1803 -12.1001 -11.7258 -10.0339 -9.9653 -9.9508 -9.8580 -9.8524 3.2110 4.6238 4.7921 5.3287 5.6640 7.8318 8.4870 8.5840 9.7714 9.8174 22.2189 22.6683 23.5763 24.1641 24.5571 25.1738 25.5667 25.7943 26.3599 27.2363 27.4005 27.8393 28.4470 28.7260 28.9717 31.5181 31.7022 31.7691 32.3399 32.9361 33.2010 33.7469 34.0764 37.0026 37.7053 47.5448 47.6878 48.2126 48.2736 48.4084 48.5328 48.6390 48.7024 48.7535 48.8095 48.9847 49.0719 49.3681 49.4516 49.5419 51.4254 51.8075 53.8101 54.1864 54.3350 68.0011 68.3405 68.9365 69.4687 69.8956 74.3037 74.4616 75.1177 75.3620 75.8139 688.3139 688.3781 694.7430 694.8669 695.9412 -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 -0.918093 0.458037 0.459857 0.458661 -0.917068 0.458631 -0.917781 0.460178 0.459266 0.457559 -0.917091 0.456567 -0.913893 0.457208 0.457961 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 8.9181 0.5420 0.5401 0.5413 8.9171 0.5414 8.9178 0.5398 0.5407 0.5424 8.9171 0.5434 8.9139 0.5428 0.5420 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 -0.9181 0.4580 0.4599 0.4587 -0.9171 0.4586 -0.9178 0.4602 0.4593 0.4576 -0.9171 0.4566 -0.9139 0.4572 0.4580 1.6225 0.7745 0.8164 0.8177 1.6238 0.7737 1.6228 0.8159 0.8169 0.7747 1.6239 0.7760 1.6282 0.7754 0.8182 1.6225 0.7745 0.8164 0.8177 1.6238 0.7737 1.6228 0.8159 0.8169 0.7747 1.6239 0.7760 1.6282 0.7754 0.8182 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7755 0.6514 0.1637 0.1636 0.6522 0.7750 0.1646 0.6534 0.6519 0.7756 0.1632 0.7767 0.1630 0.7756 0.6567 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004306317 -381.394819993585 0.75759 0.01852 0.77612 0.34198 -0.00957 0.33240 -1.08140 -0.01857 -1.09996 1.38664 3.52456 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:.9498,1.9065,.2471;1.0848,2.7052,-.274;1.2642,1.1745,-.334;-.7458,1.6157,.2421;.1697,-2.1844,-.554;.7715,-2.8176,-.1508;1.7345,-.129,-1.3494;1.1714,-.8904,-1.0739;-.3209,-1.7904,.2044;1.4008,.116,-2.2178;-1.6918,1.3391,.2664;-1.8855,1.0683,-.6365;-1.1452,-1.0132,1.5044;-.421,-.7671,2.0893;-1.4099,-.1627,1.0828; 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 210.6474860867 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 3.365e-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:.9498,1.9065,.2471;1.0848,2.7052,-.274;1.2642,1.1745,-.334;-.7458,1.6157,.2421;.1697,-2.1844,-.554;.7715,-2.8176,-.1508;1.7345,-.129,-1.3494;1.1714,-.8904,-1.0739;-.3209,-1.7904,.2044;1.4008,.116,-2.2178;-1.6918,1.3391,.2664;-1.8855,1.0683,-.6365;-1.1452,-1.0132,1.5044;-.421,-.7671,2.0893;-1.4099,-.1627,1.0828; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1112 GEPOL Volume 591.5008 GEPOL Surface-area 500.2631 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42664357 210.64748609 -592.07412966 -944.88773946 352.81360981 -0.05269536 -760.50732478 379.08068121 2.00618856 24.999999249571 24.999999249571 49.999998499142 -25.061135494648 -2.230952085789 -27.292087580437 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 -530.0543 -530.0261 -530.0236 -530.0205 -530.0130 -30.4204 -30.1003 -30.0981 -29.5945 -29.5780 -15.9023 -15.8608 -15.8089 -15.7813 -15.7297 -12.9407 -12.7941 -12.1828 -12.1015 -11.7260 -10.0323 -9.9700 -9.9447 -9.8545 -9.8463 3.2148 4.6126 4.7919 5.3330 5.6614 7.8318 8.5085 8.5889 9.7976 9.8361 22.1941 22.6570 23.5661 24.1697 24.5476 25.1588 25.5559 25.7575 26.3595 27.2499 27.4122 27.8159 28.4521 28.7368 28.9723 31.5509 31.7044 31.8006 32.3660 32.9271 33.1610 33.7302 34.1120 37.0066 37.7217 47.5560 47.7046 48.2190 48.2811 48.4033 48.5287 48.6518 48.7000 48.7538 48.8145 48.9906 49.0717 49.3682 49.4565 49.5311 51.4199 51.7951 53.7900 54.1873 54.2828 68.0353 68.3298 68.8962 69.4991 69.8758 74.3397 74.4793 75.1312 75.4820 75.8639 688.3329 688.3969 694.7965 694.9029 695.9768 -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 -0.918280 0.457941 0.459916 0.458777 -0.917625 0.458500 -0.918171 0.460302 0.459550 0.457457 -0.916535 0.457017 -0.914659 0.457100 0.458710 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9183 0.5421 0.5401 0.5412 8.9176 0.5415 8.9182 0.5397 0.5404 0.5425 8.9165 0.5430 8.9147 0.5429 0.5413 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9183 0.4579 0.4599 0.4588 -0.9176 0.4585 -0.9182 0.4603 0.4596 0.4575 -0.9165 0.4570 -0.9147 0.4571 0.4587 1.6224 0.7746 0.8164 0.8178 1.6233 0.7738 1.6223 0.8159 0.8167 0.7747 1.6252 0.7756 1.6277 0.7755 0.8174 1.6224 0.7746 0.8164 0.8178 1.6233 0.7738 1.6223 0.8159 0.8167 0.7747 1.6252 0.7756 1.6277 0.7755 0.8174 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7756 0.6511 0.1639 0.1639 0.6519 0.7751 0.1655 0.6516 0.6508 0.7757 0.1647 0.7762 0.1647 0.7756 0.6542 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004307723 -381.394845018815 0.72868 0.01156 0.74024 0.34439 -0.00563 0.33876 -1.07984 -0.01795 -1.09779 1.36670 3.47388 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:.9622,1.9227,.2324;1.0614,2.7127,-.314;1.2742,1.1835,-.3421;-.7316,1.6128,.2574;.1711,-2.1791,-.5541;.7749,-2.8086,-.1475;1.7374,-.1297,-1.3438;1.1704,-.8889,-1.0683;-.3265,-1.7875,.2031;1.4123,.1111,-2.2163;-1.6768,1.3347,.2855;-1.8773,1.0751,-.6201;-1.1623,-1.0267,1.4929;-.4488,-.7974,2.0989;-1.4142,-.1642,1.0822; 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 210.6591976839 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:.9622,1.9227,.2324;1.0614,2.7127,-.314;1.2742,1.1835,-.3421;-.7316,1.6128,.2574;.1711,-2.1791,-.5541;.7749,-2.8086,-.1475;1.7374,-.1297,-1.3438;1.1704,-.8889,-1.0683;-.3265,-1.7875,.2031;1.4123,.1111,-2.2163;-1.6768,1.3347,.2855;-1.8773,1.0751,-.6201;-1.1623,-1.0267,1.4929;-.4488,-.7974,2.0989;-1.4142,-.1642,1.0822; 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 1107 GEPOL Volume 591.0184 GEPOL Surface-area 499.6079 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42680169 210.65919768 -592.08599937 -944.92416490 352.83816553 -0.05285593 -760.49805357 379.07125188 2.00621400 25.000007187940 25.000007187940 50.000014375880 -25.059919101477 -2.231119073315 -27.291038174792 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 -530.0528 -530.0404 -530.0313 -530.0214 -530.0052 -30.4182 -30.1013 -30.0837 -29.5781 -29.5644 -15.8875 -15.8588 -15.8061 -15.7739 -15.7271 -12.9418 -12.8037 -12.1862 -12.0946 -11.7228 -10.0298 -9.9724 -9.9349 -9.8477 -9.8397 3.2219 4.5917 4.7883 5.3447 5.6553 7.8216 8.5383 8.6019 9.8239 9.8756 22.1707 22.6469 23.5425 24.1879 24.5281 25.1352 25.5379 25.7136 26.3604 27.2646 27.4298 27.7742 28.4413 28.7596 28.9738 31.6054 31.6893 31.8479 32.3941 32.9161 33.1029 33.7091 34.1631 37.0072 37.7356 47.5692 47.7397 48.2298 48.2896 48.4015 48.5254 48.6634 48.7004 48.7554 48.8216 48.9990 49.0713 49.3712 49.4654 49.5232 51.4279 51.7847 53.7493 54.1853 54.2257 68.0490 68.3104 68.8663 69.5359 69.8555 74.3714 74.5538 75.1555 75.6190 75.9323 688.3578 688.4291 694.8720 694.9623 696.0192 -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 -0.918240 0.457734 0.459964 0.458981 -0.918310 0.458308 -0.918787 0.460503 0.459852 0.457325 -0.915909 0.457539 -0.915684 0.456973 0.459750 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 8.9182 0.5423 0.5400 0.5410 8.9183 0.5417 8.9188 0.5395 0.5401 0.5427 8.9159 0.5425 8.9157 0.5430 0.5402 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 -0.9182 0.4577 0.4600 0.4590 -0.9183 0.4583 -0.9188 0.4605 0.4599 0.4573 -0.9159 0.4575 -0.9157 0.4570 0.4598 1.6227 0.7748 0.8163 0.8178 1.6227 0.7739 1.6215 0.8158 0.8165 0.7748 1.6267 0.7752 1.6271 0.7755 0.8162 1.6227 0.7748 0.8163 0.8178 1.6227 0.7739 1.6215 0.8158 0.8165 0.7748 1.6267 0.7752 1.6271 0.7755 0.8162 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7757 0.6507 0.1646 0.1643 0.6513 0.7752 0.1669 0.6492 0.6493 0.7757 0.1669 0.7757 0.1668 0.7757 0.6508 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004304345 -381.394870732077 0.69201 0.00242 0.69443 0.33677 -0.00001 0.33676 -1.07594 -0.01653 -1.09247 1.33758 3.39986 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:.956,1.921,.2298;1.0736,2.7136,-.3038;1.272,1.1839,-.3448;-.735,1.6147,.2538;.1709,-2.1799,-.5536;.7741,-2.8111,-.1489;1.7386,-.1301,-1.3446;1.1719,-.8892,-1.0684;-.3256,-1.7892,.2044;1.4101,.1127,-2.2151;-1.6802,1.3361,.2828;-1.8801,1.0739,-.6221;-1.1606,-1.0259,1.4976;-.4435,-.7927,2.0962;-1.4159,-.1673,1.083; 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 210.6219613334 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 3.339e-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:.956,1.921,.2298;1.0736,2.7136,-.3038;1.272,1.1839,-.3448;-.735,1.6147,.2538;.1709,-2.1799,-.5536;.7741,-2.8111,-.1489;1.7386,-.1301,-1.3446;1.1719,-.8892,-1.0684;-.3256,-1.7892,.2044;1.4101,.1127,-2.2151;-1.6802,1.3361,.2828;-1.8801,1.0739,-.6221;-1.1606,-1.0259,1.4976;-.4435,-.7927,2.0962;-1.4159,-.1673,1.083; 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 1110 GEPOL Volume 591.0120 GEPOL Surface-area 499.6638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42676958 210.62196133 -592.04873091 -944.84447583 352.79574492 -0.05269410 -760.50474473 379.07797515 2.00619607 25.000006134348 25.000006134348 50.000012268696 -25.060915972426 -2.231131055273 -27.292047027699 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 -530.0452 -530.0326 -530.0213 -530.0186 -530.0084 -30.4206 -30.0997 -30.0944 -29.5844 -29.5726 -15.8980 -15.8610 -15.8048 -15.7882 -15.7323 -12.9394 -12.8072 -12.1795 -12.0949 -11.7220 -10.0308 -9.9695 -9.9378 -9.8510 -9.8410 3.2248 4.6025 4.7902 5.3494 5.6616 7.8295 8.5296 8.6038 9.8217 9.8619 22.1813 22.6541 23.5414 24.1860 24.5363 25.1454 25.5471 25.7396 26.3564 27.2586 27.4219 27.7837 28.4348 28.7588 28.9785 31.5950 31.6892 31.8349 32.3872 32.9237 33.1343 33.7224 34.1477 37.0017 37.7250 47.5673 47.7352 48.2269 48.2847 48.4036 48.5266 48.6532 48.7021 48.7529 48.8170 48.9931 49.0648 49.3709 49.4618 49.5233 51.4404 51.7893 53.7599 54.1766 54.2479 68.0551 68.3390 68.8938 69.5221 69.9027 74.3530 74.5583 75.1679 75.5746 75.9335 688.3582 688.4244 694.8458 694.9504 696.0044 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 -0.918272 0.457693 0.460104 0.459204 -0.918043 0.458351 -0.918626 0.460464 0.459736 0.457386 -0.916415 0.457273 -0.915282 0.457039 0.459387 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9183 0.5423 0.5399 0.5408 8.9180 0.5416 8.9186 0.5395 0.5403 0.5426 8.9164 0.5427 8.9153 0.5430 0.5406 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9183 0.4577 0.4601 0.4592 -0.9180 0.4584 -0.9186 0.4605 0.4597 0.4574 -0.9164 0.4573 -0.9153 0.4570 0.4594 1.6224 0.7747 0.8162 0.8175 1.6229 0.7739 1.6218 0.8158 0.8166 0.7748 1.6259 0.7754 1.6274 0.7755 0.8167 1.6224 0.7747 0.8162 0.8175 1.6229 0.7739 1.6218 0.8158 0.8166 0.7748 1.6259 0.7754 1.6274 0.7755 0.8167 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7757 0.6505 0.1644 0.1644 0.6511 0.7751 0.1666 0.6498 0.6497 0.7757 0.1664 0.7759 0.1662 0.7756 0.6519 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004301867 -381.394887837789 0.70941 0.00739 0.71680 0.33865 -0.00191 0.33674 -1.07349 -0.01662 -1.09011 1.34742 3.42487 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:.9585,1.9338,.2139;1.0687,2.7206,-.3273;1.2763,1.1917,-.3537;-.7266,1.6155,.2605;.1722,-2.177,-.5532;.7756,-2.8074,-.1474;1.743,-.1303,-1.3401;1.1732,-.8874,-1.064;-.33,-1.7902,.2038;1.4193,.1104,-2.213;-1.6714,1.3353,.2961;-1.8781,1.0795,-.6092;-1.173,-1.037,1.494;-.4612,-.8138,2.102;-1.42,-.1732,1.0841; 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 210.5471194485 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 3.327e-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 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:.9585,1.9338,.2139;1.0687,2.7206,-.3273;1.2763,1.1917,-.3537;-.7266,1.6155,.2605;.1722,-2.177,-.5532;.7756,-2.8074,-.1474;1.743,-.1303,-1.3401;1.1732,-.8874,-1.064;-.33,-1.7902,.2038;1.4193,.1104,-2.213;-1.6714,1.3353,.2961;-1.8781,1.0795,-.6092;-1.173,-1.037,1.494;-.4612,-.8138,2.102;-1.42,-.1732,1.0841; 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 1109 GEPOL Volume 590.6660 GEPOL Surface-area 499.2298 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42683347 210.54711945 -591.97395292 -944.69909120 352.72513828 -0.05266539 -760.50545326 379.07861979 2.00619453 25.000013435490 25.000013435490 50.000026870979 -25.061215141549 -2.231259622672 -27.292474764222 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 -530.0383 -530.0313 -530.0182 -530.0122 -530.0059 -30.4205 -30.0973 -30.0953 -29.5806 -29.5693 -15.8990 -15.8637 -15.8006 -15.7920 -15.7353 -12.9386 -12.8166 -12.1757 -12.0882 -11.7185 -10.0313 -9.9666 -9.9333 -9.8491 -9.8374 3.2355 4.5984 4.7886 5.3699 5.6634 7.8273 8.5442 8.6178 9.8398 9.8786 22.1821 22.6563 23.5208 24.2009 24.5279 25.1405 25.5447 25.7423 26.3599 27.2652 27.4234 27.7691 28.4181 28.7745 28.9876 31.6184 31.6838 31.8574 32.4005 32.9256 33.1217 33.7236 34.1692 36.9964 37.7188 47.5764 47.7556 48.2307 48.2842 48.4057 48.5248 48.6486 48.7069 48.7539 48.8174 48.9924 49.0588 49.3746 49.4634 49.5205 51.4642 51.7936 53.7406 54.1675 54.2418 68.0605 68.3566 68.9189 69.5395 69.9350 74.3612 74.6319 75.1976 75.6266 75.9746 688.3790 688.4434 694.8721 694.9821 696.0143 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 -0.918293 0.457816 0.460173 0.459355 -0.918197 0.458324 -0.918768 0.460573 0.459792 0.457357 -0.916595 0.457189 -0.915468 0.457001 0.459740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9183 0.5422 0.5398 0.5406 8.9182 0.5417 8.9188 0.5394 0.5402 0.5426 8.9166 0.5428 8.9155 0.5430 0.5403 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9183 0.4578 0.4602 0.4594 -0.9182 0.4583 -0.9188 0.4606 0.4598 0.4574 -0.9166 0.4572 -0.9155 0.4570 0.4597 1.6226 0.7746 0.8161 0.8174 1.6228 0.7739 1.6216 0.8158 0.8166 0.7748 1.6258 0.7754 1.6274 0.7754 0.8163 1.6226 0.7746 0.8161 0.8174 1.6228 0.7739 1.6216 0.8158 0.8166 0.7748 1.6258 0.7754 1.6274 0.7754 0.8163 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7755 0.6501 0.1650 0.1647 0.6505 0.7751 0.1670 0.6492 0.6492 0.7757 0.1670 0.7760 0.1664 0.7757 0.6512 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004294552 -381.394920317204 0.69809 0.00696 0.70505 0.32963 -0.00010 0.32953 -1.07016 -0.01630 -1.08646 1.33644 3.39697 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:.9592,1.94,.2082;1.0678,2.7246,-.3379;1.2757,1.195,-.3561;-.723,1.6171,.2604;.172,-2.1762,-.5534;.7731,-2.8093,-.1492;1.7461,-.1288,-1.3383;1.1776,-.8865,-1.0612;-.3309,-1.7919,.2034;1.4219,.1098,-2.2119;-1.6688,1.3383,.2997;-1.8777,1.0808,-.6037;-1.1788,-1.042,1.4958;-.4679,-.8222,2.106;-1.4197,-.1783,1.0848; 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 210.4031021866 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 3.335e-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 0.016 sec Total time needed 0.021 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:.9592,1.94,.2082;1.0678,2.7246,-.3379;1.2757,1.195,-.3561;-.723,1.6171,.2604;.172,-2.1762,-.5534;.7731,-2.8093,-.1492;1.7461,-.1288,-1.3383;1.1776,-.8865,-1.0612;-.3309,-1.7919,.2034;1.4219,.1098,-2.2119;-1.6688,1.3383,.2997;-1.8777,1.0808,-.6037;-1.1788,-1.042,1.4958;-.4679,-.8222,2.106;-1.4197,-.1783,1.0848; 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 1107 GEPOL Volume 590.7617 GEPOL Surface-area 499.3482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42682660 210.40310219 -591.82992878 -944.40686172 352.57693294 -0.05278297 -760.50658514 379.07975854 2.00619149 25.000016926553 25.000016926553 50.000033853106 -25.061246976525 -2.231193029185 -27.292440005711 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 -530.0516 -530.0296 -530.0200 -530.0099 -530.0078 -30.4217 -30.1005 -30.0969 -29.5872 -29.5709 -15.8988 -15.8702 -15.7988 -15.7869 -15.7424 -12.9393 -12.8144 -12.1766 -12.0903 -11.7216 -10.0327 -9.9662 -9.9351 -9.8498 -9.8443 3.2355 4.5924 4.7868 5.3772 5.6596 7.8189 8.5398 8.6154 9.8382 9.8696 22.1990 22.6579 23.5136 24.2080 24.5228 25.1436 25.5541 25.7496 26.3719 27.2676 27.4199 27.7677 28.4039 28.7753 28.9947 31.6079 31.6780 31.8548 32.3879 32.9211 33.1080 33.7261 34.1596 37.0084 37.7197 47.5758 47.7579 48.2242 48.2780 48.4062 48.5273 48.6422 48.7101 48.7540 48.8121 48.9855 49.0559 49.3769 49.4594 49.5227 51.4642 51.7973 53.7434 54.1669 54.2597 68.0441 68.3532 68.9467 69.5321 69.9039 74.3501 74.6420 75.1925 75.5895 75.9539 688.3753 688.4376 694.8610 694.9753 695.9946 -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 -0.918133 0.457928 0.460152 0.459328 -0.918168 0.458372 -0.918648 0.460604 0.459794 0.457417 -0.916997 0.456955 -0.915427 0.457118 0.459705 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 8.9181 0.5421 0.5398 0.5407 8.9182 0.5416 8.9186 0.5394 0.5402 0.5426 8.9170 0.5430 8.9154 0.5429 0.5403 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 -0.9181 0.4579 0.4602 0.4593 -0.9182 0.4584 -0.9186 0.4606 0.4598 0.4574 -0.9170 0.4570 -0.9154 0.4571 0.4597 1.6229 0.7746 0.8161 0.8174 1.6227 0.7738 1.6219 0.8157 0.8166 0.7747 1.6251 0.7755 1.6273 0.7753 0.8164 1.6229 0.7746 0.8161 0.8174 1.6227 0.7738 1.6219 0.8157 0.8166 0.7747 1.6251 0.7755 1.6273 0.7753 0.8164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7755 0.6501 0.1654 0.1647 0.6503 0.7751 0.1666 0.6497 0.6495 0.7756 0.1665 0.7761 0.1658 0.7756 0.6520 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004288794 -381.394953947521 0.69697 0.00997 0.70694 0.31333 -0.00218 0.31115 -1.07323 -0.01636 -1.08960 1.33559 3.39481 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:.9589,1.9503,.1952;1.0678,2.7326,-.3536;1.277,1.2029,-.3644;-.7189,1.6218,.264;.1719,-2.1793,-.5541;.774,-2.8085,-.1455;1.7507,-.1291,-1.3348;1.1771,-.8839,-1.0613;-.336,-1.7956,.1985;1.433,.1095,-2.2114;-1.6642,1.3393,.3064;-1.8758,1.088,-.5974;-1.1873,-1.0524,1.4978;-.4802,-.8392,2.1152;-1.4213,-.1858,1.0919; 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 210.1466102128 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 3.348e-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 0.009 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:.9589,1.9503,.1952;1.0678,2.7326,-.3536;1.277,1.2029,-.3644;-.7189,1.6218,.264;.1719,-2.1793,-.5541;.774,-2.8085,-.1455;1.7507,-.1291,-1.3348;1.1771,-.8839,-1.0613;-.336,-1.7956,.1985;1.433,.1095,-2.2114;-1.6642,1.3393,.3064;-1.8758,1.088,-.5974;-1.1873,-1.0524,1.4978;-.4802,-.8392,2.1152;-1.4213,-.1858,1.0919; 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 1108 GEPOL Volume 590.9219 GEPOL Surface-area 499.4101 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42676117 210.14661021 -591.57337138 -943.90198822 352.32861684 -0.05275354 -760.50802241 379.08126124 2.00618733 25.000022049329 25.000022049329 50.000044098657 -25.061518078862 -2.231091704766 -27.292609783628 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 -530.0458 -530.0220 -530.0180 -530.0161 -530.0107 -30.4186 -30.1058 -30.0919 -29.5905 -29.5741 -15.9017 -15.8721 -15.8008 -15.7790 -15.7407 -12.9342 -12.8199 -12.1725 -12.0866 -11.7242 -10.0358 -9.9641 -9.9360 -9.8531 -9.8421 3.2394 4.5821 4.7812 5.3892 5.6538 7.8054 8.5331 8.6102 9.8383 9.8588 22.2197 22.6649 23.5073 24.2193 24.5107 25.1473 25.5630 25.7670 26.3818 27.2773 27.4216 27.7538 28.3927 28.7691 29.0025 31.5833 31.6616 31.8558 32.3808 32.9149 33.0824 33.7191 34.1620 36.9925 37.6912 47.5709 47.7480 48.2226 48.2711 48.4077 48.5214 48.6333 48.7150 48.7577 48.8133 48.9770 49.0520 49.3759 49.4525 49.5183 51.5034 51.8165 53.7533 54.1714 54.2865 67.9969 68.3608 68.9527 69.5227 69.8929 74.3304 74.6381 75.1967 75.5435 75.9310 688.3778 688.4252 694.8305 694.9515 695.9573 -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 -0.918195 0.458098 0.460340 0.459305 -0.917839 0.458419 -0.918266 0.460491 0.459545 0.457522 -0.917574 0.456527 -0.914981 0.457251 0.459358 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 8.9182 0.5419 0.5397 0.5407 8.9178 0.5416 8.9183 0.5395 0.5405 0.5425 8.9176 0.5435 8.9150 0.5427 0.5406 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 -0.9182 0.4581 0.4603 0.4593 -0.9178 0.4584 -0.9183 0.4605 0.4595 0.4575 -0.9176 0.4565 -0.9150 0.4573 0.4594 1.6228 0.7745 0.8159 0.8173 1.6230 0.7738 1.6224 0.8158 0.8169 0.7746 1.6240 0.7758 1.6277 0.7752 0.8168 1.6228 0.7745 0.8159 0.8173 1.6230 0.7738 1.6224 0.8158 0.8169 0.7746 1.6240 0.7758 1.6277 0.7752 0.8168 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7753 0.6500 0.1655 0.1646 0.6502 0.7751 0.1658 0.6509 0.6504 0.7755 0.1657 0.7765 0.1644 0.7757 0.6537 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004275735 -381.394959018270 0.69626 0.01627 0.71253 0.31993 -0.00495 0.31497 -1.06984 -0.01633 -1.08617 1.33667 3.39754 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:.9589,1.9503,.1952;1.0678,2.7326,-.3536;1.277,1.2029,-.3644;-.7189,1.6218,.264;.1719,-2.1793,-.5541;.774,-2.8085,-.1455;1.7507,-.1291,-1.3348;1.1771,-.8839,-1.0613;-.336,-1.7956,.1985;1.433,.1095,-2.2114;-1.6642,1.3393,.3064;-1.8758,1.088,-.5974;-1.1873,-1.0524,1.4978;-.4802,-.8392,2.1152;-1.4213,-.1858,1.0919; 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 210.1466102128 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 3.348e-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 0.010 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:.9589,1.9503,.1952;1.0678,2.7326,-.3536;1.277,1.2029,-.3644;-.7189,1.6218,.264;.1719,-2.1793,-.5541;.774,-2.8085,-.1455;1.7507,-.1291,-1.3348;1.1771,-.8839,-1.0613;-.336,-1.7956,.1985;1.433,.1095,-2.2114;-1.6642,1.3393,.3064;-1.8758,1.088,-.5974;-1.1873,-1.0524,1.4978;-.4802,-.8392,2.1152;-1.4213,-.1858,1.0919; 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 1108 GEPOL Volume 590.9219 GEPOL Surface-area 499.4101 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42675388 210.14661021 -591.57336409 -943.90141219 352.32804810 -0.05275368 -760.50737530 379.08062143 2.00618901 25.000022048456 25.000022048456 50.000044096911 -25.061501481538 -2.231090783499 -27.292592265037 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 -530.0465 -530.0205 -530.0187 -530.0113 -530.0094 -30.4179 -30.1047 -30.0917 -29.5900 -29.5732 -15.9006 -15.8713 -15.8012 -15.7780 -15.7401 -12.9342 -12.8195 -12.1714 -12.0866 -11.7239 -10.0354 -9.9638 -9.9361 -9.8520 -9.8418 3.2396 4.5824 4.7812 5.3898 5.6539 7.8058 8.5337 8.6106 9.8391 9.8591 22.2201 22.6652 23.5078 24.2197 24.5105 25.1472 25.5636 25.7677 26.3823 27.2773 27.4224 27.7541 28.3928 28.7696 29.0030 31.5836 31.6626 31.8561 32.3814 32.9151 33.0837 33.7197 34.1623 36.9929 37.6916 47.5715 47.7487 48.2228 48.2710 48.4088 48.5221 48.6340 48.7157 48.7575 48.8133 48.9774 49.0530 49.3759 49.4530 49.5189 51.5042 51.8167 53.7537 54.1722 54.2864 67.9971 68.3613 68.9533 69.5230 69.8935 74.3308 74.6387 75.1971 75.5440 75.9313 688.3780 688.4271 694.8307 694.9534 695.9585 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 -0.918087 0.458050 0.460327 0.459273 -0.917778 0.458404 -0.918290 0.460478 0.459536 0.457539 -0.917592 0.456515 -0.914966 0.457273 0.459318 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 8.9181 0.5419 0.5397 0.5407 8.9178 0.5416 8.9183 0.5395 0.5405 0.5425 8.9176 0.5435 8.9150 0.5427 0.5407 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 -0.9181 0.4581 0.4603 0.4593 -0.9178 0.4584 -0.9183 0.4605 0.4595 0.4575 -0.9176 0.4565 -0.9150 0.4573 0.4593 1.6230 0.7745 0.8159 0.8173 1.6231 0.7738 1.6223 0.8158 0.8169 0.7746 1.6239 0.7759 1.6277 0.7752 0.8168 1.6230 0.7745 0.8159 0.8173 1.6231 0.7738 1.6223 0.8158 0.8169 0.7746 1.6239 0.7759 1.6277 0.7752 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6501 0.1656 0.1646 0.6503 0.7751 0.1658 0.6510 0.6504 0.7755 0.1656 0.7765 0.1644 0.7757 0.6538 0 1 0 2 0 3 2 6 3 10 4 5 4 7 4 8 6 7 6 9 8 12 10 11 10 14 12 13 12 14 -0.004275735 -381.394951724684 0.69626 0.01645 0.71271 0.31993 -0.00502 0.31490 -1.06984 -0.01631 -1.08615 1.33673 3.39769