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:-.6787,.7494,2.0242;-.649,-.1892,1.7293;-1.4452,1.0978,1.5934;-1.476,-2.1828,1.3377;-.9771,-1.1817,-1.566;-.2028,-.5899,-1.7452;1.1779,.4118,-1.8991;1.9012,-.2262,-1.8314;-.8721,-1.933,-2.1101;1.2131,.9204,-1.0522;-.6572,-1.7754,1.0452;-.8034,-1.5838,.0867;1.2715,1.7969,.4253;.5728,1.4349,1.0176;.9479,2.6755,.2002; 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 208.3146906839 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 3.366e-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 0.006 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:-.6787,.7494,2.0242;-.649,-.1892,1.7293;-1.4452,1.0978,1.5934;-1.476,-2.1828,1.3377;-.9771,-1.1817,-1.566;-.2028,-.5899,-1.7452;1.1779,.4118,-1.8991;1.9012,-.2262,-1.8314;-.8721,-1.933,-2.1101;1.2131,.9204,-1.0522;-.6572,-1.7754,1.0452;-.8034,-1.5838,.0867;1.2715,1.7969,.4253;.5728,1.4349,1.0176;.9479,2.6755,.2002; 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 1104 GEPOL Volume 591.2266 GEPOL Surface-area 499.7842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42503594 208.31469068 -589.73972662 -940.45730816 350.71758154 -0.05040157 -760.57015738 379.14512145 2.00601330 25.000024220454 25.000024220454 50.000048440909 -25.070456703954 -2.231540196918 -27.301996900872 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 -530.0519 -530.0364 -529.9916 -529.9857 -529.9381 -30.4425 -30.1805 -30.0894 -29.6352 -29.6070 -16.1133 -15.9057 -15.8257 -15.7618 -15.7178 -12.9647 -12.8532 -12.2352 -12.0156 -11.6127 -10.0418 -9.9888 -9.9372 -9.8960 -9.8208 3.3785 4.5972 4.6203 5.6375 5.7282 7.6885 8.5544 8.7205 9.8131 9.8386 22.4027 22.6059 23.4867 24.3685 24.7297 25.1964 25.3287 26.0106 26.5279 26.9658 27.4661 27.8807 28.2156 28.7459 29.2137 31.4013 31.5362 31.9643 32.6415 32.8917 33.2198 33.8498 33.9779 36.7464 37.5428 47.5691 47.7462 48.1984 48.2867 48.3556 48.5138 48.6243 48.7214 48.7598 48.8227 48.9185 48.9370 49.3986 49.4095 49.5039 51.6487 51.9991 53.7002 54.2317 54.2626 67.8336 68.5806 69.3376 69.7841 70.5283 74.0676 74.7789 75.0901 75.7104 75.9473 688.3658 688.4695 694.6646 694.9384 695.7473 -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 -0.916545 0.460175 0.455791 0.457321 -0.920550 0.461510 -0.917315 0.457832 0.458372 0.461437 -0.919683 0.459845 -0.914913 0.458217 0.458504 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 8.9165 0.5398 0.5442 0.5427 8.9206 0.5385 8.9173 0.5422 0.5416 0.5386 8.9197 0.5402 8.9149 0.5418 0.5415 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 -0.9165 0.4602 0.4558 0.4573 -0.9206 0.4615 -0.9173 0.4578 0.4584 0.4614 -0.9197 0.4598 -0.9149 0.4582 0.4585 1.6256 0.8162 0.7763 0.7750 1.6186 0.8140 1.6245 0.7745 0.7740 0.8141 1.6201 0.8161 1.6263 0.8178 0.7734 1.6256 0.8162 0.7763 0.7750 1.6186 0.8140 1.6245 0.7745 0.7740 0.8141 1.6201 0.8161 1.6263 0.8178 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6554 0.7765 0.1618 0.1623 0.7760 0.6483 0.7744 0.1641 0.1659 0.7751 0.6516 0.1631 0.6503 0.6568 0.7752 0 1 0 2 0 13 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004132047 -381.393490723284 -0.90424 0.00430 -0.89993 -0.48154 -0.00041 -0.48195 -0.69364 -0.03127 -0.72490 1.25205 3.18247 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:-.6672,.7457,2.0114;-.6704,-.1943,1.7158;-1.4575,1.1165,1.6087;-1.4836,-2.1804,1.3308;-.987,-1.163,-1.5598;-.1997,-.5924,-1.7289;1.1729,.4117,-1.8945;1.8991,-.2179,-1.8377;-.8685,-1.9437,-2.104;1.2187,.9186,-1.0493;-.6566,-1.7802,1.0459;-.7822,-1.6032,.0828;1.2748,1.8015,.4208;.5846,1.4283,1.0155;.9453,2.6778,.1982; 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 208.3913779035 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 3.343e-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:-.6672,.7457,2.0114;-.6704,-.1943,1.7158;-1.4575,1.1165,1.6087;-1.4836,-2.1804,1.3308;-.987,-1.163,-1.5598;-.1997,-.5924,-1.7289;1.1729,.4117,-1.8945;1.8991,-.2179,-1.8377;-.8685,-1.9437,-2.104;1.2187,.9186,-1.0493;-.6566,-1.7802,1.0459;-.7822,-1.6032,.0828;1.2748,1.8015,.4208;.5846,1.4283,1.0155;.9453,2.6778,.1982; 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 1103 GEPOL Volume 591.6568 GEPOL Surface-area 500.1220 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42651382 208.39137790 -589.81789172 -940.68303668 350.86514496 -0.05095765 -760.51056578 379.08405196 2.00617927 25.000025999281 25.000025999281 50.000051998563 -25.062700854042 -2.231110364036 -27.293811218078 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 -530.0363 -530.0252 -529.9991 -529.9972 -529.9625 -30.3986 -30.0920 -30.0838 -29.5917 -29.5591 -15.9732 -15.8573 -15.8086 -15.7531 -15.7287 -12.9572 -12.8142 -12.2025 -12.0215 -11.6154 -10.0154 -9.9691 -9.9125 -9.8922 -9.8249 3.3585 4.5433 4.6007 5.5249 5.6665 7.6655 8.5804 8.7125 9.8534 9.9121 22.4251 22.5596 23.5222 24.3156 24.6418 25.1241 25.3342 25.9760 26.4962 26.9810 27.4600 27.8691 28.1210 28.7286 29.1970 31.3869 31.5596 31.9130 32.6045 32.9037 33.1468 33.6747 33.9931 36.7521 37.5606 47.6364 47.7402 48.2283 48.3275 48.3607 48.5557 48.6252 48.7459 48.7704 48.8382 48.9291 48.9769 49.4237 49.4288 49.5518 51.6921 51.9223 53.7145 54.2484 54.2655 67.7345 68.6058 69.2831 69.5844 70.0393 74.0124 74.7935 75.0395 75.7263 76.1049 688.3861 688.4489 694.8138 694.9797 695.8592 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 -0.916915 0.460159 0.456053 0.457639 -0.920298 0.461630 -0.917790 0.457727 0.458635 0.461547 -0.918961 0.459383 -0.915939 0.458784 0.458346 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 8.9169 0.5398 0.5439 0.5424 8.9203 0.5384 8.9178 0.5423 0.5414 0.5385 8.9190 0.5406 8.9159 0.5412 0.5417 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 -0.9169 0.4602 0.4561 0.4576 -0.9203 0.4616 -0.9178 0.4577 0.4586 0.4615 -0.9190 0.4594 -0.9159 0.4588 0.4583 1.6248 0.8160 0.7764 0.7747 1.6195 0.8139 1.6238 0.7744 0.7742 0.8142 1.6211 0.8171 1.6249 0.8176 0.7736 1.6248 0.8160 0.7764 0.7747 1.6195 0.8139 1.6238 0.7744 0.7742 0.8142 1.6211 0.8171 1.6249 0.8176 0.7736 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6533 0.7765 0.1630 0.1639 0.7758 0.6482 0.7746 0.1655 0.1658 0.7752 0.6513 0.1636 0.6500 0.6552 0.7752 0 1 0 2 0 13 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004134970 -381.394814975090 -0.90542 -0.00011 -0.90554 -0.51765 -0.00096 -0.51861 -0.67894 -0.02326 -0.70221 1.25780 3.19707 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:-.6617,.7398,2.0058;-.6665,-.1966,1.6966;-1.4593,1.1179,1.6188;-1.4878,-2.1812,1.3319;-.9923,-1.1631,-1.5583;-.2092,-.5861,-1.7211;1.1706,.4104,-1.8915;1.9018,-.2126,-1.8395;-.8477,-1.9497,-2.0951;1.2186,.9188,-1.0475;-.6583,-1.7888,1.0431;-.7944,-1.5931,.0862;1.2766,1.8022,.4217;.5812,1.4282,1.01;.9511,2.6787,.1946; 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 208.4421663101 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 3.321e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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:-.6617,.7398,2.0058;-.6665,-.1966,1.6966;-1.4593,1.1179,1.6188;-1.4878,-2.1812,1.3319;-.9923,-1.1631,-1.5583;-.2092,-.5861,-1.7211;1.1706,.4104,-1.8915;1.9018,-.2126,-1.8395;-.8477,-1.9497,-2.0951;1.2186,.9188,-1.0475;-.6583,-1.7888,1.0431;-.7944,-1.5931,.0862;1.2766,1.8022,.4217;.5812,1.4282,1.01;.9511,2.6787,.1946; 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 1105 GEPOL Volume 591.6762 GEPOL Surface-area 500.2388 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42664837 208.44216631 -589.86881468 -940.78058237 350.91176769 -0.05118864 -760.50737907 379.08073070 2.00618844 25.000022523384 25.000022523384 50.000045046767 -25.061889929424 -2.231075879171 -27.292965808594 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 -530.0290 -530.0262 -530.0114 -530.0045 -529.9992 -30.3988 -30.0905 -30.0828 -29.5845 -29.5590 -15.9583 -15.8614 -15.7981 -15.7557 -15.7251 -12.9586 -12.8104 -12.2022 -12.0282 -11.6302 -10.0182 -9.9746 -9.9168 -9.8878 -9.8247 3.3519 4.5279 4.6002 5.5075 5.6556 7.6505 8.5892 8.7340 9.8700 9.9266 22.4465 22.5614 23.5185 24.3190 24.6054 25.1209 25.3137 26.0002 26.4989 27.0016 27.4541 27.8512 28.1288 28.7284 29.1870 31.4420 31.5779 31.9406 32.6008 32.9057 33.1097 33.6317 33.9967 36.7530 37.5622 47.6385 47.7460 48.2360 48.3187 48.3587 48.5607 48.6274 48.7402 48.7650 48.8360 48.9383 48.9873 49.4197 49.4336 49.5422 51.7069 51.9302 53.6905 54.2529 54.2705 67.7297 68.5546 69.3198 69.5775 69.9807 74.1025 74.8085 75.1486 75.6662 76.0399 688.3924 688.4587 694.8578 695.0302 695.8684 -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 -0.917168 0.460191 0.456204 0.457633 -0.919753 0.461785 -0.918002 0.457621 0.458321 0.461429 -0.918898 0.459687 -0.916448 0.459083 0.458315 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 8.9172 0.5398 0.5438 0.5424 8.9198 0.5382 8.9180 0.5424 0.5417 0.5386 8.9189 0.5403 8.9164 0.5409 0.5417 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 -0.9172 0.4602 0.4562 0.4576 -0.9198 0.4618 -0.9180 0.4576 0.4583 0.4614 -0.9189 0.4597 -0.9164 0.4591 0.4583 1.6242 0.8160 0.7763 0.7748 1.6204 0.8138 1.6234 0.7746 0.7745 0.8143 1.6214 0.8168 1.6242 0.8173 0.7737 1.6242 0.8160 0.7763 0.7748 1.6204 0.8138 1.6234 0.7746 0.7745 0.8143 1.6214 0.8168 1.6242 0.8173 0.7737 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6520 0.7764 0.1636 0.1649 0.7759 0.6486 0.7750 0.1658 0.1655 0.7754 0.6511 0.1640 0.6494 0.6542 0.7751 0 1 0 2 0 13 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004140820 -381.394904037640 -0.90075 -0.00317 -0.90393 -0.48013 -0.00205 -0.48218 -0.67146 -0.01993 -0.69139 1.23596 3.14156 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:-.6574,.7378,1.9985;-.6691,-.1989,1.6892;-1.459,1.1195,1.6236;-1.496,-2.1796,1.3296;-.9965,-1.1618,-1.5557;-.2116,-.5862,-1.7151;1.1675,.4123,-1.8895;1.9028,-.2063,-1.8436;-.8386,-1.9507,-2.0864;1.2187,.9207,-1.0459;-.6632,-1.7911,1.0445;-.7908,-1.6028,.0848;1.2793,1.8044,.4215;.5831,1.4273,1.0075;.9537,2.6802,.1927; 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 208.5055213319 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 3.319e-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 0.006 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:-.6574,.7378,1.9985;-.6691,-.1989,1.6892;-1.459,1.1195,1.6236;-1.496,-2.1796,1.3296;-.9965,-1.1618,-1.5557;-.2116,-.5862,-1.7151;1.1675,.4123,-1.8895;1.9028,-.2063,-1.8436;-.8386,-1.9507,-2.0864;1.2187,.9207,-1.0459;-.6632,-1.7911,1.0445;-.7908,-1.6028,.0848;1.2793,1.8044,.4215;.5831,1.4273,1.0075;.9537,2.6802,.1927; 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 1105 GEPOL Volume 591.5906 GEPOL Surface-area 500.2306 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42671876 208.50552133 -589.93224009 -940.90763822 350.97539812 -0.05122707 -760.50384226 379.07712349 2.00619820 25.000022164377 25.000022164377 50.000044328755 -25.061589534612 -2.231130462591 -27.292719997203 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 -530.0209 -530.0147 -530.0099 -530.0032 -530.0011 -30.3981 -30.0896 -30.0803 -29.5778 -29.5589 -15.9443 -15.8623 -15.7931 -15.7536 -15.7266 -12.9592 -12.8117 -12.1952 -12.0329 -11.6337 -10.0149 -9.9673 -9.9115 -9.8865 -9.8296 3.3550 4.5280 4.6000 5.5099 5.6561 7.6510 8.6004 8.7391 9.8869 9.9281 22.4450 22.5495 23.5335 24.3186 24.5879 25.1219 25.3156 25.9920 26.4959 27.0058 27.4572 27.8390 28.1495 28.7276 29.2133 31.4414 31.5986 31.9402 32.6242 32.9059 33.0970 33.6110 34.0106 36.7847 37.5571 47.6563 47.7537 48.2431 48.3029 48.3619 48.5668 48.6286 48.7361 48.7609 48.8321 48.9437 48.9947 49.4209 49.4423 49.5505 51.7185 51.8949 53.6843 54.2526 54.2614 67.7492 68.5683 69.3028 69.6079 69.9731 74.1074 74.8249 75.1541 75.7079 76.0448 688.4034 688.4654 694.8959 695.0458 695.8901 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 -0.917239 0.460296 0.456150 0.457748 -0.919009 0.461547 -0.918290 0.457593 0.458020 0.461418 -0.918656 0.459640 -0.916806 0.459346 0.458241 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 8.9172 0.5397 0.5438 0.5423 8.9190 0.5385 8.9183 0.5424 0.5420 0.5386 8.9187 0.5404 8.9168 0.5407 0.5418 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9172 0.4603 0.4562 0.4577 -0.9190 0.4615 -0.9183 0.4576 0.4580 0.4614 -0.9187 0.4596 -0.9168 0.4593 0.4582 1.6241 0.8159 0.7763 0.7747 1.6217 0.8140 1.6229 0.7746 0.7746 0.8144 1.6218 0.8168 1.6239 0.8171 0.7738 1.6241 0.8159 0.7763 0.7747 1.6217 0.8140 1.6229 0.7746 0.7746 0.8144 1.6218 0.8168 1.6239 0.8171 0.7738 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6512 0.7765 0.1641 0.1656 0.7758 0.6491 0.7754 0.1661 0.1652 0.7755 0.6507 0.1644 0.6492 0.6533 0.7751 0 1 0 2 0 13 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004142663 -381.394945162584 -0.88753 -0.00655 -0.89408 -0.48275 -0.00416 -0.48691 -0.66764 -0.01779 -0.68543 1.22730 3.11955 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:-.6559,.736,1.9937;-.6681,-.2019,1.6883;-1.4563,1.1168,1.6197;-1.4995,-2.18,1.3314;-.9959,-1.1626,-1.5536;-.2107,-.5873,-1.7141;1.1661,.4152,-1.8895;1.9019,-.2029,-1.8445;-.8344,-1.9506,-2.0817;1.2174,.9234,-1.0456;-.6665,-1.7934,1.0447;-.7968,-1.603,.0857;1.2808,1.8056,.4213;.5845,1.4278,1.0073;.9561,2.6817,.1926; 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 208.5641740569 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 3.314e-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 0.009 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:-.6559,.736,1.9937;-.6681,-.2019,1.6883;-1.4563,1.1168,1.6197;-1.4995,-2.18,1.3314;-.9959,-1.1626,-1.5536;-.2107,-.5873,-1.7141;1.1661,.4152,-1.8895;1.9019,-.2029,-1.8445;-.8344,-1.9506,-2.0817;1.2174,.9234,-1.0456;-.6665,-1.7934,1.0447;-.7968,-1.603,.0857;1.2808,1.8056,.4213;.5845,1.4278,1.0073;.9561,2.6817,.1926; 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 1104 GEPOL Volume 591.4250 GEPOL Surface-area 500.0340 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42674872 208.56417406 -589.99092277 -941.02240578 351.03148300 -0.05117679 -760.51285101 379.08610230 2.00617445 25.000022556223 25.000022556223 50.000045112446 -25.062631388632 -2.231250370523 -27.293881759155 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 -530.0206 -530.0158 -530.0114 -530.0067 -530.0000 -30.4041 -30.0912 -30.0898 -29.5797 -29.5667 -15.9465 -15.8641 -15.7985 -15.7581 -15.7344 -12.9619 -12.8187 -12.1981 -12.0337 -11.6367 -10.0184 -9.9687 -9.9122 -9.8880 -9.8301 3.3592 4.5359 4.6010 5.5187 5.6635 7.6584 8.6011 8.7468 9.8940 9.9299 22.4409 22.5385 23.5339 24.3261 24.5861 25.1255 25.3149 25.9923 26.4960 27.0028 27.4570 27.8293 28.1739 28.7303 29.2219 31.4493 31.5992 31.9483 32.6412 32.9129 33.0953 33.6212 34.0110 36.7924 37.5529 47.6598 47.7542 48.2454 48.2905 48.3588 48.5691 48.6259 48.7315 48.7587 48.8274 48.9439 48.9905 49.4151 49.4453 49.5426 51.7176 51.8879 53.6807 54.2445 54.2522 67.7762 68.5895 69.3251 69.6316 70.0074 74.1055 74.8245 75.1816 75.7500 76.0614 688.4087 688.4723 694.8937 695.0584 695.9013 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 -0.917472 0.460396 0.456244 0.457692 -0.918871 0.461538 -0.918387 0.457544 0.457984 0.461398 -0.918753 0.459835 -0.916984 0.459569 0.458266 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 8.9175 0.5396 0.5438 0.5423 8.9189 0.5385 8.9184 0.5425 0.5420 0.5386 8.9188 0.5402 8.9170 0.5404 0.5417 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 -0.9175 0.4604 0.4562 0.4577 -0.9189 0.4615 -0.9184 0.4575 0.4580 0.4614 -0.9188 0.4598 -0.9170 0.4596 0.4583 1.6238 0.8159 0.7762 0.7747 1.6219 0.8140 1.6227 0.7746 0.7745 0.8145 1.6218 0.8166 1.6238 0.8169 0.7738 1.6238 0.8159 0.7762 0.7747 1.6219 0.8140 1.6227 0.7746 0.7745 0.8145 1.6218 0.8166 1.6238 0.8169 0.7738 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6509 0.7763 0.1643 0.1659 0.7758 0.6492 0.7754 0.1662 0.1653 0.7755 0.6504 0.1647 0.6488 0.6529 0.7751 0 1 0 2 0 13 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004143953 -381.394962352108 -0.88502 -0.00810 -0.89313 -0.48086 -0.00416 -0.48503 -0.66120 -0.01767 -0.67887 1.22221 3.10660 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:-.6559,.736,1.9937;-.6681,-.2019,1.6883;-1.4563,1.1168,1.6197;-1.4995,-2.18,1.3314;-.9959,-1.1626,-1.5536;-.2107,-.5873,-1.7141;1.1661,.4152,-1.8895;1.9019,-.2029,-1.8445;-.8344,-1.9506,-2.0817;1.2174,.9234,-1.0456;-.6665,-1.7934,1.0447;-.7968,-1.603,.0857;1.2808,1.8056,.4213;.5845,1.4278,1.0073;.9561,2.6817,.1926; 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 208.5641740569 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 3.314e-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:-.6559,.736,1.9937;-.6681,-.2019,1.6883;-1.4563,1.1168,1.6197;-1.4995,-2.18,1.3314;-.9959,-1.1626,-1.5536;-.2107,-.5873,-1.7141;1.1661,.4152,-1.8895;1.9019,-.2029,-1.8445;-.8344,-1.9506,-2.0817;1.2174,.9234,-1.0456;-.6665,-1.7934,1.0447;-.7968,-1.603,.0857;1.2808,1.8056,.4213;.5845,1.4278,1.0073;.9561,2.6817,.1926; 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 1104 GEPOL Volume 591.4250 GEPOL Surface-area 500.0340 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42672393 208.56417406 -589.99089798 -941.02109971 351.03020173 -0.05117773 -760.51124052 379.08451659 2.00617859 25.000022556284 25.000022556284 50.000045112569 -25.062586591572 -2.231249010656 -27.293835602228 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 -530.0212 -530.0079 -530.0071 -530.0042 -530.0002 -30.4029 -30.0903 -30.0883 -29.5787 -29.5651 -15.9453 -15.8639 -15.7971 -15.7574 -15.7333 -12.9614 -12.8175 -12.1963 -12.0334 -11.6358 -10.0169 -9.9683 -9.9112 -9.8859 -9.8292 3.3599 4.5370 4.6012 5.5195 5.6642 7.6589 8.6018 8.7471 9.8946 9.9305 22.4415 22.5390 23.5343 24.3267 24.5868 25.1262 25.3159 25.9929 26.4967 27.0037 27.4578 27.8296 28.1751 28.7307 29.2227 31.4500 31.6003 31.9494 32.6425 32.9134 33.0963 33.6227 34.0116 36.7931 37.5540 47.6611 47.7548 48.2456 48.2918 48.3603 48.5697 48.6267 48.7327 48.7590 48.8287 48.9442 48.9918 49.4167 49.4455 49.5436 51.7185 51.8885 53.6815 54.2452 54.2531 67.7773 68.5905 69.3252 69.6327 70.0086 74.1064 74.8256 75.1820 75.7509 76.0621 688.4112 688.4746 694.8986 695.0583 695.9038 -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 -0.917388 0.460364 0.456230 0.457695 -0.918780 0.461495 -0.918401 0.457545 0.457957 0.461400 -0.918777 0.459835 -0.917011 0.459561 0.458276 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 8.9174 0.5396 0.5438 0.5423 8.9188 0.5385 8.9184 0.5425 0.5420 0.5386 8.9188 0.5402 8.9170 0.5404 0.5417 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 -0.9174 0.4604 0.4562 0.4577 -0.9188 0.4615 -0.9184 0.4575 0.4580 0.4614 -0.9188 0.4598 -0.9170 0.4596 0.4583 1.6240 0.8159 0.7762 0.7747 1.6220 0.8140 1.6227 0.7746 0.7746 0.8145 1.6218 0.8166 1.6237 0.8169 0.7738 1.6240 0.8159 0.7762 0.7747 1.6220 0.8140 1.6227 0.7746 0.7746 0.8145 1.6218 0.8166 1.6237 0.8169 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6509 0.7763 0.1643 0.1659 0.7758 0.6492 0.7755 0.1663 0.1653 0.7755 0.6504 0.1647 0.6488 0.6528 0.7751 0 1 0 2 0 13 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004143953 -381.394937561085 -0.88502 -0.00836 -0.89339 -0.48086 -0.00418 -0.48505 -0.66120 -0.01774 -0.67894 1.22244 3.10720