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:-1.8472,-1.4454,1.6711;-.9098,-1.6585,1.6851;-1.9182,-.7592,.9889;-.2427,3.0933,-.6433;2.4179,1.5776,1.2967;-.8535,-.8392,-1.1376;-1.7899,.4404,-.434;-1.2471,1.2462,-.2335;1.9418,-1.2025,.0558;1.1299,-1.3591,-.4801;-2.5452,.7431,-.9466;2.6685,-1.4406,-.5287;2.1708,1.4644,.3739;2.0835,.4885,.2571;-.2757,2.544,.146;.6321,2.1618,.2259;-.3105,-1.6155,-1.3974;-.7154,-2.3476,-.9211; 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 286.1800276619 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 3.142e-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 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.8472,-1.4454,1.6711;-.9098,-1.6585,1.6851;-1.9182,-.7592,.9889;-.2427,3.0933,-.6433;2.4179,1.5776,1.2967;-.8535,-.8392,-1.1376;-1.7899,.4404,-.434;-1.2471,1.2462,-.2335;1.9418,-1.2025,.0558;1.1299,-1.3591,-.4801;-2.5452,.7431,-.9466;2.6685,-1.4406,-.5287;2.1708,1.4644,.3739;2.0835,.4885,.2571;-.2757,2.544,.146;.6321,2.1618,.2259;-.3105,-1.6155,-1.3974;-.7154,-2.3476,-.9211; 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 1337 GEPOL Volume 713.3022 GEPOL Surface-area 603.0904 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71056420 286.18002766 -743.89059186 -1200.67696340 456.78637155 -0.05861341 -912.60969681 454.89913262 2.00618034 30.000004895448 30.000004895448 60.000009790895 -30.075553774950 -2.676807061277 -32.752360836227 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 -530.2406 -530.0948 -530.0576 -530.0460 -530.0156 -529.6327 -30.4923 -30.1845 -30.1477 -29.7153 -29.6150 -29.5589 -16.1373 -15.9078 -15.8946 -15.8298 -15.8014 -15.5002 -13.2581 -13.0401 -12.3033 -12.0589 -11.7368 -11.3750 -10.1768 -10.0209 -9.9981 -9.9455 -9.9008 -9.6871 3.0552 4.2571 4.4232 5.3632 5.5012 5.8234 7.5770 8.0358 8.6791 9.1094 9.9305 10.1316 22.2811 22.9301 23.3463 23.6237 24.1247 24.5651 25.1047 25.4831 25.6222 26.1510 26.3849 26.8269 27.2808 27.6276 27.7331 27.9472 28.9832 30.2945 30.3745 31.6847 31.8400 32.3646 32.8908 32.9784 33.4481 33.9445 34.4040 34.9925 36.7564 37.4949 46.9227 47.5866 47.8991 48.1698 48.2751 48.5247 48.5945 48.6304 48.6418 48.6986 48.7280 48.8342 48.9184 49.1115 49.2289 49.4443 49.4867 50.0997 51.7552 52.0854 53.4977 53.9415 54.2621 55.3927 67.8755 68.0877 68.8048 69.1441 69.3535 70.0970 74.0022 74.2582 75.0707 75.3785 75.9401 76.6281 687.8899 688.4324 691.4444 694.9695 695.4084 695.9909 -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 -0.945142 0.443250 0.447539 0.459713 0.458600 0.466121 -0.905611 0.472910 -0.918113 0.461046 0.467939 0.459150 -0.919137 0.462276 -0.917953 0.464959 -0.913423 0.455875 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 8.9451 0.5568 0.5525 0.5403 0.5414 0.5339 8.9056 0.5271 8.9181 0.5390 0.5321 0.5408 8.9191 0.5377 8.9180 0.5350 8.9134 0.5441 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 -0.9451 0.4432 0.4475 0.4597 0.4586 0.4661 -0.9056 0.4729 -0.9181 0.4610 0.4679 0.4592 -0.9191 0.4623 -0.9180 0.4650 -0.9134 0.4559 1.5284 0.7908 0.8233 0.7728 0.7733 0.8076 1.6779 0.8029 1.6234 0.8149 0.7660 0.7732 1.6225 0.8139 1.6275 0.8106 1.6337 0.7800 1.5284 0.7908 0.8233 0.7728 0.7733 0.8076 1.6779 0.8029 1.6234 0.8149 0.7660 0.7732 1.6225 0.8139 1.6275 0.8106 1.6337 0.7800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7889 0.7128 0.1098 0.7736 0.7748 0.1432 0.6617 0.6214 0.7635 0.1791 0.6509 0.7743 0.1652 0.1640 0.6489 0.1676 0.6436 0.7720 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 13 9 16 12 13 12 15 14 15 16 17 -0.005403810 -457.672915999407 0.60038 0.06310 0.66347 0.44582 0.17182 0.61764 -1.05545 -0.18533 -1.24078 1.53662 3.90578 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:-1.8441,-1.4399,1.68;-.9095,-1.6639,1.6764;-1.9209,-.7652,.9857;-.2419,3.0915,-.646;2.4184,1.5798,1.2962;-.8539,-.8395,-1.1367;-1.7898,.4415,-.4317;-1.2471,1.2477,-.2335;1.9396,-1.2011,.0573;1.1297,-1.358,-.4814;-2.5464,.7434,-.9434;2.668,-1.4437,-.5227;2.1718,1.4656,.3734;2.0838,.4897,.2579;-.2749,2.5452,.1452;.6327,2.1626,.2259;-.3105,-1.615,-1.399;-.7157,-2.3489,-.9256; 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 286.1386889998 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 3.142e-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:-1.8441,-1.4399,1.68;-.9095,-1.6639,1.6764;-1.9209,-.7652,.9857;-.2419,3.0915,-.646;2.4184,1.5798,1.2962;-.8539,-.8395,-1.1367;-1.7898,.4415,-.4317;-1.2471,1.2477,-.2335;1.9396,-1.2011,.0573;1.1297,-1.358,-.4814;-2.5464,.7434,-.9434;2.668,-1.4437,-.5227;2.1718,1.4656,.3734;2.0838,.4897,.2579;-.2749,2.5452,.1452;.6327,2.1626,.2259;-.3105,-1.615,-1.399;-.7157,-2.3489,-.9256; 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 1336 GEPOL Volume 713.3065 GEPOL Surface-area 603.0599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71053511 286.13868900 -743.84922411 -1200.59163971 456.74241560 -0.05883774 -912.60783204 454.89729693 2.00618434 30.000004290574 30.000004290574 60.000008581148 -30.075424492884 -2.676769276406 -32.752193769290 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 -530.2414 -530.0942 -530.0585 -530.0451 -530.0151 -529.6275 -30.4915 -30.1851 -30.1473 -29.7145 -29.6152 -29.5576 -16.1346 -15.9056 -15.8955 -15.8325 -15.8016 -15.4899 -13.2578 -13.0405 -12.3054 -12.0590 -11.7355 -11.3762 -10.1769 -10.0222 -9.9980 -9.9457 -9.9002 -9.6849 3.0505 4.2531 4.4229 5.3617 5.5016 5.8406 7.5752 8.0254 8.6758 9.1100 9.9288 10.1313 22.2728 22.9368 23.3460 23.6248 24.1275 24.5574 25.1079 25.4890 25.6219 26.1727 26.3830 26.8322 27.2672 27.6287 27.7360 27.9490 28.9876 30.2928 30.3691 31.6798 31.8423 32.3559 32.8786 32.9718 33.4431 33.9393 34.3966 35.0095 36.7479 37.4997 46.9289 47.5796 47.8943 48.1690 48.2762 48.5251 48.5907 48.6306 48.6408 48.6983 48.7282 48.8335 48.9178 49.1169 49.2304 49.4442 49.4861 50.0986 51.7419 52.0911 53.5005 53.9373 54.2601 55.4254 67.8737 68.0737 68.8109 69.1433 69.3750 70.0841 73.9848 74.2332 75.0591 75.3775 75.9426 76.6503 687.8898 688.4290 691.4615 694.9601 695.4033 695.9878 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 -0.945191 0.443078 0.447442 0.459714 0.458592 0.466129 -0.905644 0.472865 -0.918127 0.461099 0.467918 0.459153 -0.919133 0.462319 -0.917926 0.464919 -0.913283 0.456073 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 8.9452 0.5569 0.5526 0.5403 0.5414 0.5339 8.9056 0.5271 8.9181 0.5389 0.5321 0.5408 8.9191 0.5377 8.9179 0.5351 8.9133 0.5439 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 -0.9452 0.4431 0.4474 0.4597 0.4586 0.4661 -0.9056 0.4729 -0.9181 0.4611 0.4679 0.4592 -0.9191 0.4623 -0.9179 0.4649 -0.9133 0.4561 1.5282 0.7910 0.8233 0.7728 0.7733 0.8075 1.6777 0.8030 1.6233 0.8148 0.7660 0.7732 1.6226 0.8139 1.6276 0.8107 1.6339 0.7797 1.5282 0.7910 0.8233 0.7728 0.7733 0.8075 1.6777 0.8030 1.6233 0.8148 0.7660 0.7732 1.6226 0.8139 1.6276 0.8107 1.6339 0.7797 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7889 0.7130 0.1096 0.7736 0.7748 0.1430 0.6618 0.6215 0.7635 0.1791 0.6509 0.7743 0.1652 0.1639 0.6490 0.1676 0.6436 0.7720 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 13 9 16 12 13 12 15 14 15 16 17 -0.005402738 -457.672908828683 0.59345 0.06367 0.65712 0.41860 0.17000 0.58860 -1.08015 -0.18726 -1.26741 1.54421 3.92507 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:-1.8447,-1.4503,1.6718;-.909,-1.666,1.6756;-1.9166,-.7597,.9924;-.241,3.09,-.6498;2.4193,1.5822,1.2952;-.8544,-.8396,-1.1364;-1.7903,.4424,-.4291;-1.2481,1.2491,-.2319;1.9367,-1.1996,.0601;1.1284,-1.3575,-.4805;-2.5482,.7436,-.9396;2.6665,-1.4468,-.516;2.1734,1.4672,.3724;2.0842,.4913,.2579;-.2737,2.5463,.1432;.6337,2.1633,.2242;-.3108,-1.6143,-1.4008;-.7164,-2.35,-.9305; 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 286.1330083327 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 3.143e-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 0.019 sec Total time needed 0.023 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:-1.8447,-1.4503,1.6718;-.909,-1.666,1.6756;-1.9166,-.7597,.9924;-.241,3.09,-.6498;2.4193,1.5822,1.2952;-.8544,-.8396,-1.1364;-1.7903,.4424,-.4291;-1.2481,1.2491,-.2319;1.9367,-1.1996,.0601;1.1284,-1.3575,-.4805;-2.5482,.7436,-.9396;2.6665,-1.4468,-.516;2.1734,1.4672,.3724;2.0842,.4913,.2579;-.2737,2.5463,.1432;.6337,2.1633,.2242;-.3108,-1.6143,-1.4008;-.7164,-2.35,-.9305; 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 1335 GEPOL Volume 713.4062 GEPOL Surface-area 603.2327 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71053284 286.13300833 -743.84354118 -1200.58364470 456.74010352 -0.05864710 -912.60938856 454.89885572 2.00618088 30.000005694661 30.000005694661 60.000011389322 -30.075538551441 -2.676761645348 -32.752300196789 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 -530.2411 -530.0955 -530.0583 -530.0447 -530.0155 -529.6307 -30.4903 -30.1853 -30.1469 -29.7164 -29.6173 -29.5605 -16.1324 -15.9041 -15.8958 -15.8340 -15.8027 -15.4891 -13.2546 -13.0407 -12.3059 -12.0613 -11.7384 -11.3774 -10.1764 -10.0235 -9.9975 -9.9455 -9.9012 -9.6867 3.0532 4.2564 4.4229 5.3650 5.5016 5.8289 7.5743 8.0276 8.6722 9.1030 9.9244 10.1299 22.2784 22.9383 23.3450 23.6246 24.1212 24.5691 25.1091 25.4840 25.6210 26.1515 26.3839 26.8391 27.2874 27.6272 27.7381 27.9508 28.9850 30.3007 30.3648 31.6778 31.8444 32.3572 32.8751 32.9807 33.4447 33.9424 34.3933 35.0005 36.7479 37.4959 46.9207 47.5809 47.8996 48.1692 48.2758 48.5246 48.5891 48.6303 48.6402 48.6979 48.7273 48.8323 48.9174 49.1073 49.2333 49.4430 49.4856 50.0936 51.7463 52.1014 53.5037 53.9393 54.2587 55.3885 67.8807 68.0814 68.8112 69.1421 69.3837 70.0793 73.9674 74.2410 75.0473 75.3698 75.9327 76.6292 687.8865 688.4280 691.4355 694.9579 695.3987 695.9864 -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 -0.945110 0.443068 0.447428 0.459699 0.458595 0.466012 -0.905570 0.472854 -0.918100 0.461082 0.467890 0.459177 -0.919100 0.462346 -0.917920 0.464873 -0.913237 0.456015 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 8.9451 0.5569 0.5526 0.5403 0.5414 0.5340 8.9056 0.5271 8.9181 0.5389 0.5321 0.5408 8.9191 0.5377 8.9179 0.5351 8.9132 0.5440 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 -0.9451 0.4431 0.4474 0.4597 0.4586 0.4660 -0.9056 0.4729 -0.9181 0.4611 0.4679 0.4592 -0.9191 0.4623 -0.9179 0.4649 -0.9132 0.4560 1.5284 0.7910 0.8232 0.7728 0.7733 0.8076 1.6778 0.8030 1.6233 0.8149 0.7660 0.7732 1.6226 0.8138 1.6275 0.8108 1.6339 0.7798 1.5284 0.7910 0.8232 0.7728 0.7733 0.8076 1.6778 0.8030 1.6233 0.8149 0.7660 0.7732 1.6226 0.8138 1.6275 0.8108 1.6339 0.7798 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7889 0.7130 0.1098 0.7736 0.7748 0.1428 0.6620 0.6216 0.7635 0.1790 0.6510 0.7743 0.1650 0.1638 0.6490 0.1676 0.6437 0.7720 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 13 9 16 12 13 12 15 14 15 16 17 -0.005402569 -457.672912532297 0.59695 0.06432 0.66127 0.43018 0.17075 0.60093 -1.06081 -0.18544 -1.24625 1.53347 3.89778 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:-1.8447,-1.4503,1.6718;-.909,-1.666,1.6756;-1.9166,-.7597,.9924;-.241,3.09,-.6498;2.4193,1.5822,1.2952;-.8544,-.8396,-1.1364;-1.7903,.4424,-.4291;-1.2481,1.2491,-.2319;1.9367,-1.1996,.0601;1.1284,-1.3575,-.4805;-2.5482,.7436,-.9396;2.6665,-1.4468,-.516;2.1734,1.4672,.3724;2.0842,.4913,.2579;-.2737,2.5463,.1432;.6337,2.1633,.2242;-.3108,-1.6143,-1.4008;-.7164,-2.35,-.9305; 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 286.1330083327 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 3.143e-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 0.047 sec Total time needed 0.050 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:-1.8447,-1.4503,1.6718;-.909,-1.666,1.6756;-1.9166,-.7597,.9924;-.241,3.09,-.6498;2.4193,1.5822,1.2952;-.8544,-.8396,-1.1364;-1.7903,.4424,-.4291;-1.2481,1.2491,-.2319;1.9367,-1.1996,.0601;1.1284,-1.3575,-.4805;-2.5482,.7436,-.9396;2.6665,-1.4468,-.516;2.1734,1.4672,.3724;2.0842,.4913,.2579;-.2737,2.5463,.1432;.6337,2.1633,.2242;-.3108,-1.6143,-1.4008;-.7164,-2.35,-.9305; 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 1335 GEPOL Volume 713.4062 GEPOL Surface-area 603.2327 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71052834 286.13300833 -743.84353668 -1200.58344746 456.73991079 -0.05864690 -912.60910713 454.89857879 2.00618149 30.000005693434 30.000005693434 60.000011386868 -30.075529976478 -2.676761169471 -32.752291145949 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 -530.2418 -530.0961 -530.0580 -530.0441 -530.0156 -529.6275 -30.4903 -30.1852 -30.1470 -29.7160 -29.6170 -29.5598 -16.1325 -15.9042 -15.8957 -15.8337 -15.8027 -15.4882 -13.2547 -13.0407 -12.3057 -12.0613 -11.7381 -11.3772 -10.1766 -10.0235 -9.9976 -9.9454 -9.9012 -9.6856 3.0532 4.2564 4.4229 5.3651 5.5017 5.8295 7.5744 8.0277 8.6721 9.1031 9.9243 10.1300 22.2785 22.9383 23.3451 23.6246 24.1216 24.5693 25.1091 25.4842 25.6210 26.1519 26.3839 26.8399 27.2875 27.6272 27.7383 27.9509 28.9851 30.3008 30.3648 31.6780 31.8445 32.3573 32.8751 32.9809 33.4447 33.9424 34.3933 35.0010 36.7478 37.4960 46.9211 47.5809 47.8996 48.1692 48.2758 48.5245 48.5893 48.6304 48.6403 48.6979 48.7274 48.8324 48.9173 49.1075 49.2340 49.4430 49.4857 50.0943 51.7464 52.1015 53.5037 53.9394 54.2586 55.3887 67.8813 68.0815 68.8112 69.1421 69.3838 70.0792 73.9677 74.2413 75.0473 75.3699 75.9326 76.6292 687.8868 688.4280 691.4374 694.9577 695.3989 695.9863 -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 -0.945064 0.443062 0.447391 0.459692 0.458599 0.465996 -0.905575 0.472859 -0.918090 0.461069 0.467887 0.459186 -0.919096 0.462337 -0.917915 0.464873 -0.913234 0.456021 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 8.9451 0.5569 0.5526 0.5403 0.5414 0.5340 8.9056 0.5271 8.9181 0.5389 0.5321 0.5408 8.9191 0.5377 8.9179 0.5351 8.9132 0.5440 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 -0.9451 0.4431 0.4474 0.4597 0.4586 0.4660 -0.9056 0.4729 -0.9181 0.4611 0.4679 0.4592 -0.9191 0.4623 -0.9179 0.4649 -0.9132 0.4560 1.5285 0.7910 0.8232 0.7728 0.7733 0.8076 1.6778 0.8030 1.6233 0.8149 0.7660 0.7732 1.6227 0.8138 1.6275 0.8108 1.6339 0.7798 1.5285 0.7910 0.8232 0.7728 0.7733 0.8076 1.6778 0.8030 1.6233 0.8149 0.7660 0.7732 1.6227 0.8138 1.6275 0.8108 1.6339 0.7798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7889 0.7130 0.1098 0.7736 0.7748 0.1428 0.6620 0.6216 0.7635 0.1790 0.6510 0.7743 0.1650 0.1638 0.6490 0.1676 0.6437 0.7720 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 8 13 9 16 12 13 12 15 14 15 16 17 -0.005402569 -457.672908031625 0.59695 0.06449 0.66143 0.43018 0.17068 0.60087 -1.06081 -0.18537 -1.24618 1.53346 3.89776