Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9954,-1.7881,.0517;-1.1984,-1.5295,.5825;-2.6485,-2.0835,.6871;1.2749,1.592,-.3677;.8956,-1.0873,1.058;-1.1028,1.3258,-.3391;-2.2766,.5292,-1.2121;-2.101,.3458,-2.1361;2.4976,-1.1015,.2723;2.4706,-.2125,-.1367;-2.2674,-.3509,-.7605;3.2499,-1.102,.8654;.0396,-.8069,1.4349;-.0573,.1222,1.173;2.1467,1.397,-.7576;2.0293,1.4218,-1.7086;-.3958,1.7146,.2344;-.801,2.4416,.7081; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4340261693 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 3.139e-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 0.021 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9954,-1.7881,.0517;-1.1984,-1.5295,.5825;-2.6485,-2.0835,.6871;1.2749,1.592,-.3677;.8956,-1.0873,1.058;-1.1028,1.3258,-.3391;-2.2766,.5292,-1.2121;-2.101,.3458,-2.1361;2.4976,-1.1015,.2723;2.4706,-.2125,-.1367;-2.2674,-.3509,-.7605;3.2499,-1.102,.8654;.0396,-.8069,1.4349;-.0573,.1222,1.173;2.1467,1.397,-.7576;2.0293,1.4218,-1.7086;-.3958,1.7146,.2344;-.801,2.4416,.7081; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1317 GEPOL Volume 702.8322 GEPOL Surface-area 577.0928 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71622074 291.43402617 -749.15024691 -1211.59020710 462.43996019 -0.04872365 -912.65434863 454.93812789 2.00610653 30.000003713455 30.000003713455 60.000007426910 -30.082565713509 -2.681208063378 -32.763773776886 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2041 -530.0653 -529.9965 -529.9376 -529.9319 -529.7735 -30.4895 -30.1911 -30.0686 -29.8357 -29.7267 -29.3938 -16.3037 -16.1367 -15.9691 -15.9193 -15.7225 -15.6300 -13.4054 -12.7091 -12.4467 -12.0005 -11.7728 -11.2202 -10.1541 -10.0016 -9.9843 -9.9369 -9.9089 -9.6953 3.3209 4.3525 4.7358 5.2371 5.3393 6.6228 8.2153 8.4380 8.9280 9.3689 9.7836 10.1060 22.3854 22.8633 23.3596 23.8611 24.1732 24.3174 24.9688 25.4884 25.6413 25.8649 26.5893 26.8154 27.2124 27.6517 28.4734 28.8645 29.3479 30.0700 31.5584 31.6909 32.1580 32.6404 33.1304 33.4140 33.5798 33.9897 34.5931 35.1652 38.1391 38.2667 45.8885 47.8187 48.2968 48.3862 48.4232 48.5374 48.5878 48.6456 48.6902 48.7608 48.8472 48.9276 49.0688 49.1151 49.3318 49.4051 49.6697 50.9851 52.2052 53.2072 53.6544 53.7660 54.3658 55.5449 68.3482 68.7346 69.2211 69.5497 69.9616 70.1454 74.2487 74.7220 74.9573 75.5365 75.8604 76.3776 686.2756 690.5739 692.8306 694.5605 694.8111 696.5404 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.924377 0.462992 0.458136 0.466666 0.455378 0.470641 -0.920866 0.459966 -0.919972 0.458021 0.463229 0.457555 -0.944628 0.449712 -0.913887 0.460661 -0.906790 0.467563 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9244 0.5370 0.5419 0.5333 0.5446 0.5294 8.9209 0.5400 8.9200 0.5420 0.5368 0.5424 8.9446 0.5503 8.9139 0.5393 8.9068 0.5324 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9244 0.4630 0.4581 0.4667 0.4554 0.4706 -0.9209 0.4600 -0.9200 0.4580 0.4632 0.4576 -0.9446 0.4497 -0.9139 0.4607 -0.9068 0.4676 1.6155 0.8129 0.7750 0.8051 0.8198 0.8049 1.6208 0.7731 1.6142 0.8166 0.8129 0.7756 1.5986 0.8201 1.6267 0.7726 1.6718 0.7664 1.6155 0.8129 0.7750 0.8051 0.8198 0.8049 1.6208 0.7731 1.6142 0.8166 0.8129 0.7756 1.5986 0.8201 1.6267 0.7726 1.6718 0.7664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6367 0.7747 0.1714 0.1753 0.6752 0.1260 0.1441 0.6770 0.1751 0.6255 0.7735 0.6403 0.6652 0.7759 0.1498 0.6978 0.1184 0.7733 0.7642 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005585432 -457.673549544633 -0.23997 -0.01460 -0.25457 0.82797 0.16748 0.99545 -0.35100 -0.08457 -0.43557 1.11600 2.83664 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9746,-1.8195,.0422;-1.2094,-1.5187,.5989;-2.6616,-2.0651,.6708;1.264,1.6001,-.3974;.9229,-1.0412,1.0669;-1.0978,1.3315,-.3534;-2.3078,.5255,-1.1992;-2.082,.3687,-2.1223;2.5114,-1.121,.2324;2.4564,-.2136,-.1399;-2.2651,-.365,-.7686;3.2307,-1.0927,.872;.0516,-.8194,1.4585;-.1018,.1063,1.1936;2.157,1.4153,-.7492;2.0534,1.3993,-1.7054;-.3946,1.6985,.2413;-.7928,2.4389,.7079; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 290.2499549418 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 3.265e-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 0.012 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9746,-1.8195,.0422;-1.2094,-1.5187,.5989;-2.6616,-2.0651,.6708;1.264,1.6001,-.3974;.9229,-1.0412,1.0669;-1.0978,1.3315,-.3534;-2.3078,.5255,-1.1992;-2.082,.3687,-2.1223;2.5114,-1.121,.2324;2.4564,-.2136,-.1399;-2.2651,-.365,-.7686;3.2307,-1.0927,.872;.0516,-.8194,1.4585;-.1018,.1063,1.1936;2.157,1.4153,-.7492;2.0534,1.3993,-1.7054;-.3946,1.6985,.2413;-.7928,2.4389,.7079; 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 1324 GEPOL Volume 705.3533 GEPOL Surface-area 580.8098 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71761760 290.24995494 -747.96757254 -1209.14309550 461.17552296 -0.05125111 -912.57627160 454.85865400 2.00628539 30.000022610889 30.000022610889 60.000045221779 -30.070281577705 -2.679661256604 -32.749942834309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2417 -530.0829 -530.0322 -529.9815 -529.9708 -529.8245 -30.4619 -30.1670 -30.0444 -29.8161 -29.7125 -29.3798 -16.2232 -16.0285 -15.9014 -15.8505 -15.6962 -15.5375 -13.3512 -12.7217 -12.4128 -12.0878 -11.8404 -11.3221 -10.1637 -9.9929 -9.9744 -9.9181 -9.9023 -9.7437 3.2689 4.3011 4.6873 5.1862 5.2989 6.5612 8.1684 8.3120 8.8579 9.2581 9.7040 9.9968 22.3821 22.9231 23.4371 23.8227 24.1270 24.3412 24.9900 25.5246 25.6833 25.8818 26.5818 26.8631 27.4174 27.6537 28.5141 28.8865 29.2892 30.0332 31.3766 31.5587 31.9778 32.5082 32.9848 33.3980 33.6050 33.8716 34.4560 35.2132 38.2287 38.4850 45.7959 47.8777 48.2829 48.3216 48.4176 48.5384 48.5707 48.6608 48.6985 48.7220 48.8803 48.8949 49.0806 49.1348 49.3191 49.4069 49.5825 50.8752 51.9833 53.1555 53.6856 53.7173 54.4343 55.4555 68.2883 68.7326 68.9988 69.3088 69.7437 69.9631 74.2036 74.4628 74.6088 75.1391 75.5652 75.9134 686.1443 690.6181 692.7074 694.5567 694.8365 696.5399 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.922681 0.461175 0.457812 0.465287 0.451690 0.469986 -0.918736 0.459572 -0.917489 0.456947 0.461534 0.457397 -0.944152 0.449643 -0.912640 0.460112 -0.903776 0.468321 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9227 0.5388 0.5422 0.5347 0.5483 0.5300 8.9187 0.5404 8.9175 0.5431 0.5385 0.5426 8.9442 0.5504 8.9126 0.5399 8.9038 0.5317 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9227 0.4612 0.4578 0.4653 0.4517 0.4700 -0.9187 0.4596 -0.9175 0.4569 0.4615 0.4574 -0.9442 0.4496 -0.9126 0.4601 -0.9038 0.4683 1.6174 0.8148 0.7750 0.8062 0.8237 0.8051 1.6239 0.7732 1.6184 0.8176 0.8145 0.7755 1.5980 0.8194 1.6286 0.7728 1.6772 0.7657 1.6174 0.8148 0.7750 0.8062 0.8237 0.8051 1.6239 0.7732 1.6184 0.8176 0.8145 0.7755 1.5980 0.8194 1.6286 0.7728 1.6772 0.7657 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6388 0.7755 0.1701 0.1753 0.6751 0.1283 0.1479 0.6774 0.1741 0.6274 0.7741 0.6435 0.6651 0.7766 0.1509 0.6969 0.1199 0.7741 0.7634 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005571347 -457.675171445178 -0.30721 -0.01833 -0.32554 0.99033 0.17665 1.16699 -0.35688 -0.08870 -0.44557 1.29088 3.28116 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9536,-1.8446,.0332;-1.1961,-1.5347,.5922;-2.6636,-2.0291,.6656;1.2549,1.6013,-.4197;.928,-1.0188,1.0723;-1.1184,1.3286,-.3411;-2.3398,.5222,-1.1943;-2.0511,.3864,-2.1089;2.506,-1.1265,.2049;2.4461,-.2158,-.1602;-2.2668,-.3732,-.7775;3.1962,-1.0725,.8798;.0583,-.8204,1.4843;-.117,.1009,1.2117;2.1673,1.4347,-.7388;2.0747,1.3737,-1.6979;-.3962,1.6783,.2402;-.7685,2.4373,.7034; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.5821682051 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 3.337e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9536,-1.8446,.0332;-1.1961,-1.5347,.5922;-2.6636,-2.0291,.6656;1.2549,1.6013,-.4197;.928,-1.0188,1.0723;-1.1184,1.3286,-.3411;-2.3398,.5222,-1.1943;-2.0511,.3864,-2.1089;2.506,-1.1265,.2049;2.4461,-.2158,-.1602;-2.2668,-.3732,-.7775;3.1962,-1.0725,.8798;.0583,-.8204,1.4843;-.117,.1009,1.2117;2.1673,1.4347,-.7388;2.0747,1.3737,-1.6979;-.3962,1.6783,.2402;-.7685,2.4373,.7034; 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 1327 GEPOL Volume 707.4082 GEPOL Surface-area 583.7338 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71796309 289.58216821 -747.30013129 -1207.72828472 460.42815343 -0.05318783 -912.52536149 454.80739840 2.00639955 30.000020533543 30.000020533543 60.000041067085 -30.061842784192 -2.678543285632 -32.740386069824 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2704 -530.1037 -530.0725 -530.0063 -530.0056 -529.8236 -30.4504 -30.1502 -30.0341 -29.8041 -29.7044 -29.3740 -16.1554 -15.9187 -15.8334 -15.7715 -15.6715 -15.4948 -13.3133 -12.7329 -12.4073 -12.1614 -11.9106 -11.4058 -10.1717 -9.9880 -9.9764 -9.9120 -9.8980 -9.7457 3.2297 4.2559 4.6508 5.1413 5.2641 6.5354 8.1103 8.2173 8.7837 9.1910 9.6321 9.9044 22.3506 22.9185 23.4257 23.8143 24.1187 24.3059 25.0089 25.5428 25.7394 25.9006 26.6144 26.9058 27.5013 27.6847 28.5416 28.9069 29.3084 30.0574 31.2825 31.5251 31.7997 32.3586 32.9702 33.2871 33.5189 33.9087 34.3009 35.3250 38.3840 38.7015 45.7443 47.9156 48.2375 48.2757 48.3952 48.5401 48.5608 48.6163 48.7211 48.7394 48.8805 48.9183 49.0852 49.1736 49.3044 49.4509 49.5456 50.7032 51.7491 53.0890 53.6453 53.7912 54.4280 55.3921 68.2166 68.6177 68.7269 68.9998 69.5587 69.8454 73.9726 74.3005 74.3501 74.8987 75.3790 75.5398 686.0703 690.5845 692.6347 694.5257 694.8118 696.4762 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.920051 0.459411 0.457544 0.464267 0.449271 0.469424 -0.916472 0.459353 -0.915676 0.455775 0.460120 0.456936 -0.943827 0.449219 -0.911670 0.459487 -0.901771 0.468661 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9201 0.5406 0.5425 0.5357 0.5507 0.5306 8.9165 0.5406 8.9157 0.5442 0.5399 0.5431 8.9438 0.5508 8.9117 0.5405 8.9018 0.5313 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9201 0.4594 0.4575 0.4643 0.4493 0.4694 -0.9165 0.4594 -0.9157 0.4558 0.4601 0.4569 -0.9438 0.4492 -0.9117 0.4595 -0.9018 0.4687 1.6205 0.8170 0.7750 0.8068 0.8257 0.8056 1.6269 0.7732 1.6209 0.8188 0.8156 0.7756 1.5979 0.8196 1.6303 0.7730 1.6804 0.7654 1.6205 0.8170 0.7750 0.8068 0.8257 0.8056 1.6269 0.7732 1.6209 0.8188 0.8156 0.7756 1.5979 0.8196 1.6303 0.7730 1.6804 0.7654 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6433 0.7762 0.1681 0.1732 0.6753 0.1294 0.1486 0.6791 0.1733 0.6291 0.7746 0.6471 0.6660 0.7773 0.1517 0.6974 0.1202 0.7748 0.7633 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005571595 -457.675621754614 -0.30448 -0.02866 -0.33314 1.07922 0.18370 1.26293 -0.36570 -0.09337 -0.45907 1.38445 3.51900 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9455,-1.8499,.0279;-1.1899,-1.5427,.5875;-2.6555,-2.0277,.6558;1.2588,1.602,-.4219;.9233,-1.0176,1.0844;-1.1193,1.3238,-.3396;-2.348,.5233,-1.1942;-2.0524,.3885,-2.1025;2.4935,-1.122,.2022;2.4415,-.2129,-.1655;-2.273,-.3694,-.777;3.1808,-1.0695,.8744;.0584,-.8159,1.5004;-.1135,.1021,1.2199;2.1716,1.4397,-.7387;2.0775,1.371,-1.6952;-.3924,1.6695,.2367;-.7559,2.4355,.6947; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.6778129921 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 3.344e-02 Time for diagonalization 0.005 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9455,-1.8499,.0279;-1.1899,-1.5427,.5875;-2.6555,-2.0277,.6558;1.2588,1.602,-.4219;.9233,-1.0176,1.0844;-1.1193,1.3238,-.3396;-2.348,.5233,-1.1942;-2.0524,.3885,-2.1025;2.4935,-1.122,.2022;2.4415,-.2129,-.1655;-2.273,-.3694,-.777;3.1808,-1.0695,.8744;.0584,-.8159,1.5004;-.1135,.1021,1.2199;2.1716,1.4397,-.7387;2.0775,1.371,-1.6952;-.3924,1.6695,.2367;-.7559,2.4355,.6947; 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 1326 GEPOL Volume 707.3689 GEPOL Surface-area 584.0045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71808939 289.67781299 -747.39590238 -1207.86718276 460.47128038 -0.05321573 -912.55899314 454.84090375 2.00632570 30.000022339972 30.000022339972 60.000044679945 -30.066606635983 -2.678793137275 -32.745399773258 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2734 -530.0909 -530.0563 -529.9899 -529.9800 -529.8031 -30.4690 -30.1762 -30.0517 -29.8256 -29.7332 -29.3989 -16.1585 -15.9250 -15.8440 -15.7805 -15.7000 -15.5058 -13.3144 -12.7376 -12.4164 -12.1789 -11.9302 -11.4216 -10.1748 -9.9956 -9.9802 -9.9176 -9.8952 -9.7412 3.2427 4.2812 4.6752 5.1621 5.3022 6.5670 8.1247 8.2284 8.7962 9.2010 9.6334 9.8905 22.3450 22.9149 23.4244 23.8274 24.1390 24.2979 25.0340 25.5845 25.7613 25.9295 26.6507 26.9205 27.5198 27.7224 28.5537 28.9294 29.3563 30.0860 31.3015 31.5615 31.7675 32.3245 33.0169 33.2823 33.5242 33.9587 34.2947 35.3801 38.4553 38.7640 45.7605 47.9239 48.2222 48.2504 48.3758 48.5317 48.5441 48.5928 48.7089 48.7273 48.8678 48.9203 49.0751 49.1832 49.2925 49.4409 49.5389 50.6525 51.7145 53.0919 53.6407 53.8323 54.4467 55.3947 68.2701 68.6708 68.8007 69.0558 69.5914 69.9073 74.0372 74.3422 74.4625 74.9231 75.3413 75.4922 686.1008 690.6017 692.6544 694.5293 694.8149 696.4443 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919055 0.458508 0.457567 0.464201 0.448985 0.469365 -0.915491 0.459398 -0.915506 0.455450 0.459803 0.456680 -0.944052 0.448884 -0.911460 0.459336 -0.901309 0.468695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9191 0.5415 0.5424 0.5358 0.5510 0.5306 8.9155 0.5406 8.9155 0.5446 0.5402 0.5433 8.9441 0.5511 8.9115 0.5407 8.9013 0.5313 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9191 0.4585 0.4576 0.4642 0.4490 0.4694 -0.9155 0.4594 -0.9155 0.4554 0.4598 0.4567 -0.9441 0.4489 -0.9115 0.4593 -0.9013 0.4687 1.6215 0.8182 0.7748 0.8069 0.8259 0.8057 1.6282 0.7731 1.6210 0.8193 0.8160 0.7757 1.5975 0.8200 1.6307 0.7730 1.6811 0.7653 1.6215 0.8182 0.7748 0.8069 0.8259 0.8057 1.6282 0.7731 1.6210 0.8193 0.8160 0.7757 1.5975 0.8200 1.6307 0.7730 1.6811 0.7653 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6463 0.7762 0.1665 0.1715 0.6754 0.1296 0.1481 0.6802 0.1728 0.6298 0.7747 0.6493 0.6664 0.7776 0.1521 0.6982 0.1201 0.7750 0.7633 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005574776 -457.675846080841 -0.29364 -0.03505 -0.32868 1.07704 0.18652 1.26356 -0.37751 -0.09895 -0.47646 1.38983 3.53266 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9324,-1.8628,.024;-1.1851,-1.5533,.5904;-2.6528,-2.0196,.643;1.2644,1.6023,-.4244;.9185,-1.018,1.0906;-1.121,1.3155,-.3338;-2.3596,.5217,-1.191;-2.0505,.4037,-2.0946;2.4817,-1.1185,.1918;2.4328,-.2071,-.1711;-2.2722,-.3736,-.7849;3.1535,-1.0614,.8792;.0632,-.8118,1.5213;-.1101,.103,1.2336;2.1754,1.445,-.7436;2.0798,1.3699,-1.6971;-.3869,1.6595,.2323;-.7385,2.4334,.6837; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.6100938383 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 3.351e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9324,-1.8628,.024;-1.1851,-1.5533,.5904;-2.6528,-2.0196,.643;1.2644,1.6023,-.4244;.9185,-1.018,1.0906;-1.121,1.3155,-.3338;-2.3596,.5217,-1.191;-2.0505,.4037,-2.0946;2.4817,-1.1185,.1918;2.4328,-.2071,-.1711;-2.2722,-.3736,-.7849;3.1535,-1.0614,.8792;.0632,-.8118,1.5213;-.1101,.103,1.2336;2.1754,1.445,-.7436;2.0798,1.3699,-1.6971;-.3869,1.6595,.2323;-.7385,2.4334,.6837; 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 1325 GEPOL Volume 707.6511 GEPOL Surface-area 584.6644 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71807661 289.61009384 -747.32817045 -1207.68233240 460.35416195 -0.05368688 -912.58485323 454.86677661 2.00626843 30.000022377314 30.000022377314 60.000044754628 -30.069519952981 -2.678766251733 -32.748286204714 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2734 -530.0781 -530.0690 -530.0038 -529.9894 -529.7936 -30.4861 -30.1981 -30.0645 -29.8461 -29.7542 -29.4177 -16.1602 -15.9470 -15.8440 -15.7612 -15.7213 -15.5113 -13.3040 -12.7403 -12.4190 -12.2088 -11.9562 -11.4508 -10.1783 -10.0096 -9.9836 -9.9310 -9.8939 -9.7385 3.2453 4.2876 4.6830 5.1766 5.3212 6.5770 8.1345 8.2165 8.7776 9.1933 9.6216 9.8571 22.3516 22.9049 23.4532 23.8363 24.1588 24.2961 25.0581 25.6088 25.7808 25.9647 26.6748 26.9288 27.5443 27.7426 28.5475 28.9225 29.3753 30.1134 31.3240 31.5703 31.6932 32.2672 33.0275 33.2634 33.5469 34.0082 34.2550 35.4345 38.5246 38.8321 45.7602 47.9348 48.2059 48.2333 48.3586 48.5143 48.5319 48.5658 48.6980 48.7307 48.8508 48.9296 49.0654 49.1991 49.2729 49.4424 49.5238 50.5818 51.6369 53.0785 53.6274 53.8759 54.4714 55.3746 68.2772 68.6721 68.8119 69.0738 69.6124 69.8969 74.1430 74.2953 74.5039 74.8439 75.2524 75.3986 686.1056 690.5971 692.6389 694.5224 694.7960 696.3793 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917932 0.457468 0.457801 0.464337 0.448433 0.469124 -0.914635 0.459706 -0.915771 0.455208 0.459421 0.456546 -0.944151 0.448489 -0.911317 0.459384 -0.900798 0.468687 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9179 0.5425 0.5422 0.5357 0.5516 0.5309 8.9146 0.5403 8.9158 0.5448 0.5406 0.5435 8.9442 0.5515 8.9113 0.5406 8.9008 0.5313 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9179 0.4575 0.4578 0.4643 0.4484 0.4691 -0.9146 0.4597 -0.9158 0.4552 0.4594 0.4565 -0.9442 0.4485 -0.9113 0.4594 -0.9008 0.4687 1.6225 0.8194 0.7745 0.8070 0.8262 0.8061 1.6293 0.7727 1.6206 0.8197 0.8163 0.7756 1.5969 0.8203 1.6312 0.7730 1.6817 0.7652 1.6225 0.8194 0.7745 0.8070 0.8262 0.8061 1.6293 0.7727 1.6206 0.8197 0.8163 0.7756 1.5969 0.8203 1.6312 0.7730 1.6817 0.7652 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6501 0.7761 0.1644 0.1691 0.6753 0.1298 0.1477 0.6812 0.1721 0.6309 0.7744 0.6519 0.6662 0.7777 0.1528 0.6993 0.1195 0.7750 0.7634 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005576998 -457.675962059881 -0.30301 -0.04459 -0.34761 1.10570 0.19159 1.29729 -0.37867 -0.10793 -0.48660 1.42849 3.63093 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9265,-1.8697,.021;-1.183,-1.5586,.59;-2.6522,-2.018,.6349;1.2633,1.6021,-.43;.9163,-1.02,1.0979;-1.1211,1.3128,-.3301;-2.3633,.5208,-1.1886;-2.0451,.4123,-2.0905;2.4741,-1.1137,.1912;2.4276,-.204,-.1759;-2.2715,-.3749,-.7869;3.1441,-1.058,.8776;.0634,-.8118,1.5319;-.111,.1025,1.2438;2.1759,1.4484,-.7477;2.0846,1.3664,-1.7019;-.385,1.6556,.2336;-.7306,2.4354,.6787; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.5573044675 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 3.360e-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 0.025 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9265,-1.8697,.021;-1.183,-1.5586,.59;-2.6522,-2.018,.6349;1.2633,1.6021,-.43;.9163,-1.02,1.0979;-1.1211,1.3128,-.3301;-2.3633,.5208,-1.1886;-2.0451,.4123,-2.0905;2.4741,-1.1137,.1912;2.4276,-.204,-.1759;-2.2715,-.3749,-.7869;3.1441,-1.058,.8776;.0634,-.8118,1.5319;-.111,.1025,1.2438;2.1759,1.4484,-.7477;2.0846,1.3664,-1.7019;-.385,1.6556,.2336;-.7306,2.4354,.6787; 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 1330 GEPOL Volume 707.7687 GEPOL Surface-area 584.9470 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71804711 289.55730447 -747.27535157 -1207.57454332 460.29919175 -0.05387533 -912.59620595 454.87815884 2.00624318 30.000022028473 30.000022028473 60.000044056947 -30.070568100468 -2.678719193882 -32.749287294351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2825 -530.0888 -530.0847 -530.0178 -529.9862 -529.7851 -30.4904 -30.2024 -30.0723 -29.8468 -29.7632 -29.4225 -16.1621 -15.9510 -15.8506 -15.7748 -15.7401 -15.5174 -13.2935 -12.7319 -12.4167 -12.2130 -11.9640 -11.4573 -10.1815 -10.0175 -9.9846 -9.9388 -9.8925 -9.7362 3.2421 4.2875 4.6875 5.1700 5.3240 6.5817 8.1296 8.2097 8.7669 9.1826 9.6115 9.8415 22.3652 22.9183 23.4651 23.8439 24.1711 24.3016 25.0569 25.6184 25.7777 25.9708 26.6811 26.9140 27.5383 27.7289 28.5278 28.9016 29.3698 30.1111 31.3196 31.5707 31.6585 32.2289 33.0264 33.2558 33.5397 34.0238 34.2466 35.4514 38.5417 38.8600 45.7577 47.9429 48.2091 48.2312 48.3606 48.5059 48.5332 48.5558 48.6908 48.7258 48.8440 48.9307 49.0601 49.2122 49.2643 49.4393 49.5226 50.5476 51.6226 53.0649 53.6219 53.8959 54.4739 55.3462 68.2611 68.6620 68.8031 69.0443 69.6112 69.8793 74.1317 74.2608 74.5516 74.8183 75.2140 75.3524 686.0962 690.5787 692.6111 694.5072 694.7782 696.3417 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917805 0.457123 0.457985 0.464424 0.448488 0.469068 -0.914440 0.459999 -0.915977 0.455133 0.459364 0.456564 -0.944260 0.448309 -0.911630 0.459581 -0.900706 0.468780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9178 0.5429 0.5420 0.5356 0.5515 0.5309 8.9144 0.5400 8.9160 0.5449 0.5406 0.5434 8.9443 0.5517 8.9116 0.5404 8.9007 0.5312 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9178 0.4571 0.4580 0.4644 0.4485 0.4691 -0.9144 0.4600 -0.9160 0.4551 0.4594 0.4566 -0.9443 0.4483 -0.9116 0.4596 -0.9007 0.4688 1.6224 0.8198 0.7742 0.8069 0.8261 0.8062 1.6296 0.7724 1.6203 0.8199 0.8163 0.7756 1.5966 0.8204 1.6309 0.7729 1.6818 0.7651 1.6224 0.8198 0.7742 0.8069 0.8261 0.8062 1.6296 0.7724 1.6203 0.8199 0.8163 0.7756 1.5966 0.8204 1.6309 0.7729 1.6818 0.7651 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6515 0.7760 0.1634 0.1682 0.6749 0.1301 0.1475 0.6813 0.1718 0.6313 0.7742 0.6530 0.6660 0.7775 0.1533 0.7000 0.1190 0.7747 0.7633 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005575709 -457.675992990885 -0.29609 -0.04723 -0.34332 1.11426 0.19393 1.30819 -0.39567 -0.11129 -0.50695 1.44438 3.67132 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9252,-1.8715,.0202;-1.1828,-1.5602,.59;-2.6525,-2.0205,.6312;1.2624,1.6016,-.4325;.916,-1.0221,1.0988;-1.1183,1.3137,-.3289;-2.3596,.5209,-1.1876;-2.0456,.414,-2.09;2.4735,-1.113,.1905;2.4249,-.2027,-.1755;-2.269,-.374,-.7854;3.1394,-1.0562,.8827;.0633,-.8134,1.5338;-.1121,.1016,1.2484;2.1737,1.4461,-.7531;2.0839,1.3687,-1.7074;-.3832,1.6571,.2356;-.7287,2.4377,.6786; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.5592248343 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 3.358e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9252,-1.8715,.0202;-1.1828,-1.5602,.59;-2.6525,-2.0205,.6312;1.2624,1.6016,-.4325;.916,-1.0221,1.0988;-1.1183,1.3137,-.3289;-2.3596,.5209,-1.1876;-2.0456,.414,-2.09;2.4735,-1.113,.1905;2.4249,-.2027,-.1755;-2.269,-.374,-.7854;3.1394,-1.0562,.8827;.0633,-.8134,1.5338;-.1121,.1016,1.2484;2.1737,1.4461,-.7531;2.0839,1.3687,-1.7074;-.3832,1.6571,.2356;-.7287,2.4377,.6786; 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 1328 GEPOL Volume 707.6143 GEPOL Surface-area 584.8553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71803877 289.55922483 -747.27726360 -1207.58010242 460.30283882 -0.05379822 -912.59629635 454.87825758 2.00624295 30.000020434121 30.000020434121 60.000040868241 -30.070671382510 -2.678709636230 -32.749381018741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2778 -530.0965 -530.0956 -530.0129 -529.9604 -529.7874 -30.4921 -30.2018 -30.0678 -29.8496 -29.7589 -29.4199 -16.1690 -15.9681 -15.8652 -15.7691 -15.7434 -15.5223 -13.2887 -12.7260 -12.4092 -12.2085 -11.9558 -11.4530 -10.1805 -10.0240 -9.9851 -9.9406 -9.8824 -9.7349 3.2431 4.2903 4.6881 5.1716 5.3259 6.5779 8.1338 8.2129 8.7653 9.1807 9.6097 9.8447 22.3792 22.9238 23.4821 23.8544 24.1742 24.3113 25.0539 25.6153 25.7691 25.9719 26.6777 26.9024 27.5370 27.7198 28.5119 28.8902 29.3555 30.1009 31.3323 31.5585 31.6589 32.2295 33.0243 33.2535 33.5467 34.0339 34.2501 35.4401 38.5333 38.8615 45.7592 47.9490 48.2191 48.2374 48.3643 48.5018 48.5386 48.5579 48.6839 48.7310 48.8395 48.9309 49.0637 49.2125 49.2589 49.4490 49.5270 50.5518 51.6223 53.0686 53.6315 53.8975 54.4718 55.3351 68.2608 68.6647 68.8122 69.0610 69.6219 69.8461 74.1608 74.2830 74.5533 74.8154 75.1995 75.3590 686.0967 690.5823 692.6066 694.5053 694.7779 696.3279 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917762 0.457106 0.457935 0.464496 0.448468 0.469085 -0.914487 0.460045 -0.915903 0.455056 0.459423 0.456538 -0.944178 0.448281 -0.911793 0.459661 -0.900692 0.468721 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9178 0.5429 0.5421 0.5355 0.5515 0.5309 8.9145 0.5400 8.9159 0.5449 0.5406 0.5435 8.9442 0.5517 8.9118 0.5403 8.9007 0.5313 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9178 0.4571 0.4579 0.4645 0.4485 0.4691 -0.9145 0.4600 -0.9159 0.4551 0.4594 0.4565 -0.9442 0.4483 -0.9118 0.4597 -0.9007 0.4687 1.6223 0.8199 0.7743 0.8069 0.8261 0.8061 1.6293 0.7724 1.6204 0.8200 0.8163 0.7756 1.5965 0.8204 1.6306 0.7728 1.6817 0.7652 1.6223 0.8199 0.7743 0.8069 0.8261 0.8061 1.6293 0.7724 1.6204 0.8200 0.8163 0.7756 1.5965 0.8204 1.6306 0.7728 1.6817 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6517 0.7760 0.1632 0.1680 0.6745 0.1304 0.1477 0.6811 0.1716 0.6314 0.7741 0.6531 0.6659 0.7775 0.1534 0.7004 0.1186 0.7746 0.7634 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005574565 -457.676012109636 -0.30563 -0.04809 -0.35372 1.12290 0.19451 1.31741 -0.39028 -0.11189 -0.50217 1.45357 3.69468 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9252,-1.8715,.0202;-1.1828,-1.5602,.59;-2.6525,-2.0205,.6312;1.2624,1.6016,-.4325;.916,-1.0221,1.0988;-1.1183,1.3137,-.3289;-2.3596,.5209,-1.1876;-2.0456,.414,-2.09;2.4735,-1.113,.1905;2.4249,-.2027,-.1755;-2.269,-.374,-.7854;3.1394,-1.0562,.8827;.0633,-.8134,1.5338;-.1121,.1016,1.2484;2.1737,1.4461,-.7531;2.0839,1.3687,-1.7074;-.3832,1.6571,.2356;-.7287,2.4377,.6786; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.5592248343 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 3.358e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.9252,-1.8715,.0202;-1.1828,-1.5602,.59;-2.6525,-2.0205,.6312;1.2624,1.6016,-.4325;.916,-1.0221,1.0988;-1.1183,1.3137,-.3289;-2.3596,.5209,-1.1876;-2.0456,.414,-2.09;2.4735,-1.113,.1905;2.4249,-.2027,-.1755;-2.269,-.374,-.7854;3.1394,-1.0562,.8827;.0633,-.8134,1.5338;-.1121,.1016,1.2484;2.1737,1.4461,-.7531;2.0839,1.3687,-1.7074;-.3832,1.6571,.2356;-.7287,2.4377,.6786; 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 1328 GEPOL Volume 707.6143 GEPOL Surface-area 584.8553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71802018 289.55922483 -747.27724501 -1207.58019400 460.30294899 -0.05382095 -912.59540184 454.87738166 2.00624484 30.000020453204 30.000020453204 60.000040906407 -30.070732545024 -2.678714636119 -32.749447181143 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2791 -530.0791 -530.0662 -530.0109 -529.9997 -529.7871 -30.4897 -30.2001 -30.0706 -29.8454 -29.7606 -29.4208 -16.1679 -15.9646 -15.8607 -15.7726 -15.7467 -15.5228 -13.2869 -12.7245 -12.4093 -12.2098 -11.9544 -11.4517 -10.1800 -10.0155 -9.9823 -9.9380 -9.8917 -9.7369 3.2436 4.2904 4.6872 5.1733 5.3267 6.5766 8.1345 8.2142 8.7652 9.1805 9.6099 9.8458 22.3797 22.9223 23.4831 23.8571 24.1742 24.3106 25.0564 25.6149 25.7702 25.9723 26.6735 26.9051 27.5355 27.7205 28.5134 28.8915 29.3539 30.1015 31.3326 31.5548 31.6612 32.2328 33.0232 33.2547 33.5488 34.0360 34.2490 35.4402 38.5339 38.8609 45.7597 47.9506 48.2152 48.2410 48.3670 48.5033 48.5381 48.5598 48.6869 48.7281 48.8416 48.9306 49.0617 49.2141 49.2617 49.4457 49.5270 50.5545 51.6203 53.0707 53.6307 53.9009 54.4707 55.3329 68.2611 68.6661 68.8113 69.0636 69.6224 69.8452 74.1613 74.2869 74.5505 74.8138 75.2001 75.3620 686.0991 690.5820 692.6044 694.5096 694.7799 696.3292 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917729 0.457058 0.457960 0.464497 0.448481 0.469072 -0.914327 0.460008 -0.916173 0.455165 0.459335 0.456636 -0.944119 0.448242 -0.911776 0.459645 -0.900695 0.468720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9177 0.5429 0.5420 0.5355 0.5515 0.5309 8.9143 0.5400 8.9162 0.5448 0.5407 0.5434 8.9441 0.5518 8.9118 0.5404 8.9007 0.5313 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9177 0.4571 0.4580 0.4645 0.4485 0.4691 -0.9143 0.4600 -0.9162 0.4552 0.4593 0.4566 -0.9441 0.4482 -0.9118 0.4596 -0.9007 0.4687 1.6224 0.8199 0.7743 0.8069 0.8261 0.8061 1.6295 0.7724 1.6201 0.8199 0.8164 0.7755 1.5966 0.8204 1.6306 0.7729 1.6817 0.7652 1.6224 0.8199 0.7743 0.8069 0.8261 0.8061 1.6295 0.7724 1.6201 0.8199 0.8164 0.7755 1.5966 0.8204 1.6306 0.7729 1.6817 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6517 0.7760 0.1632 0.1679 0.6745 0.1305 0.1477 0.6811 0.1716 0.6314 0.7741 0.6532 0.6657 0.7774 0.1535 0.7005 0.1185 0.7746 0.7634 0 1 0 2 0 10 1 12 3 14 3 16 4 8 4 12 5 6 5 16 6 7 6 10 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.005574565 -457.675993516877 -0.30563 -0.04839 -0.35402 1.12290 0.19449 1.31739 -0.39028 -0.11217 -0.50245 1.45372 3.69507