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:-.5896,-1.7163,.7252;-.7662,-1.6054,-.2299;-.9458,-.8946,1.1171;1.9711,.5019,.2861;-.8782,-.1098,-1.7245;2.3375,-1.5708,-.1969;-1.5812,.7861,1.5233;-1.3123,1.1448,.6536;-.5844,1.4795,-.9637;-.7577,2.3092,-1.4209;-2.5343,.6721,1.452;.355,1.5252,-.6492;-1.0238,-1.0475,-1.9635;-1.9773,-1.1198,-2.0723;1.869,1.4618,.0734;1.6988,1.8775,.9274;2.0563,-1.1774,.636;1.0985,-1.4091,.7058; 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 298.1063916596 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 3.264e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.5896,-1.7163,.7252;-.7662,-1.6054,-.2299;-.9458,-.8946,1.1171;1.9711,.5019,.2861;-.8782,-.1098,-1.7245;2.3375,-1.5708,-.1969;-1.5812,.7861,1.5233;-1.3123,1.1448,.6536;-.5844,1.4795,-.9637;-.7577,2.3092,-1.4209;-2.5343,.6721,1.452;.355,1.5252,-.6492;-1.0238,-1.0475,-1.9635;-1.9773,-1.1198,-2.0723;1.869,1.4618,.0734;1.6988,1.8775,.9274;2.0563,-1.1774,.636;1.0985,-1.4091,.7058; 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 1323 GEPOL Volume 705.1582 GEPOL Surface-area 579.6255 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71823933 298.10639166 -755.82463099 -1224.48552420 468.66089321 -0.05796432 -912.57984719 454.86160786 2.00628022 29.999994717336 29.999994717336 59.999989434672 -30.067690937997 -2.678716425893 -32.746407363890 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 -530.3120 -530.1075 -530.0509 -530.0287 -530.0121 -529.8008 -30.5159 -30.1327 -30.0841 -29.9752 -29.6360 -29.4495 -16.2872 -15.8627 -15.8116 -15.7704 -15.7296 -15.5457 -13.1421 -12.8357 -12.3087 -12.2503 -12.0563 -11.5513 -10.2223 -9.9993 -9.9632 -9.9286 -9.8683 -9.7388 3.0562 4.5322 4.7126 4.9436 5.4572 6.6526 7.9519 8.3010 8.5406 9.2918 9.5395 9.8361 22.3314 22.4766 23.1911 23.7105 24.3820 24.6799 24.8682 25.7115 26.0957 26.2724 26.5063 26.8620 27.8394 28.0416 28.2947 28.6234 29.4047 30.7170 30.9577 31.2052 31.8176 32.0944 32.3487 33.3232 33.8686 33.9553 34.1014 36.7282 37.5543 39.0671 47.2232 47.8394 48.0129 48.1809 48.2813 48.4406 48.5208 48.5562 48.7400 48.7684 48.8559 48.9717 48.9974 49.2082 49.2429 49.4879 49.5571 51.1360 51.2630 51.6076 53.6198 54.0775 54.2506 55.7305 68.0630 68.4555 68.6984 68.8031 69.5645 70.5152 73.6954 73.7922 74.5619 74.8736 75.3314 75.7329 687.4562 688.8876 692.3894 694.7431 695.1461 696.4034 -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 -0.942681 0.444523 0.445440 0.461255 0.460206 0.457348 -0.911931 0.456801 -0.901227 0.469948 0.458050 0.473368 -0.912977 0.457172 -0.915061 0.459479 -0.917874 0.458162 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 8.9427 0.5555 0.5546 0.5387 0.5398 0.5427 8.9119 0.5432 8.9012 0.5301 0.5420 0.5266 8.9130 0.5428 8.9151 0.5405 8.9179 0.5418 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 -0.9427 0.4445 0.4454 0.4613 0.4602 0.4573 -0.9119 0.4568 -0.9012 0.4699 0.4580 0.4734 -0.9130 0.4572 -0.9151 0.4595 -0.9179 0.4582 1.5981 0.8291 0.8279 0.8150 0.8112 0.7747 1.6235 0.8147 1.6864 0.7647 0.7748 0.7995 1.6241 0.7754 1.6299 0.7731 1.6235 0.8198 1.5981 0.8291 0.8279 0.8150 0.8112 0.7747 1.6235 0.8147 1.6864 0.7647 0.7748 0.7995 1.6241 0.7754 1.6299 0.7731 1.6235 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6873 0.6887 0.1729 0.1415 0.1405 0.6475 0.1679 0.1304 0.6783 0.7759 0.6792 0.7764 0.1319 0.7621 0.6220 0.1757 0.7772 0.7735 0.6467 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005965411 -457.676224612051 -1.66776 -0.00574 -1.67350 1.45550 0.24360 1.69910 -1.00984 -0.11545 -1.12529 2.63701 6.70275 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:-.5901,-1.716,.7242;-.7652,-1.604,-.2312;-.9475,-.8945,1.1154;1.9713,.5026,.2862;-.8779,-.11,-1.726;2.342,-1.5727,-.1918;-1.5849,.7861,1.5255;-1.3136,1.1468,.658;-.5856,1.4796,-.9625;-.7577,2.3102,-1.417;-2.5369,.6705,1.4495;.355,1.5216,-.6516;-1.024,-1.0475,-1.9652;-1.9776,-1.1203,-2.0691;1.8692,1.4614,.0719;1.7054,1.8793,.9239;2.0552,-1.1752,.6365;1.0981,-1.4106,.7023; 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 298.0794383464 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 3.262e-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:-.5901,-1.716,.7242;-.7652,-1.604,-.2312;-.9475,-.8945,1.1154;1.9713,.5026,.2862;-.8779,-.11,-1.726;2.342,-1.5727,-.1918;-1.5849,.7861,1.5255;-1.3136,1.1468,.658;-.5856,1.4796,-.9625;-.7577,2.3102,-1.417;-2.5369,.6705,1.4495;.355,1.5216,-.6516;-1.024,-1.0475,-1.9652;-1.9776,-1.1203,-2.0691;1.8692,1.4614,.0719;1.7054,1.8793,.9239;2.0552,-1.1752,.6365;1.0981,-1.4106,.7023; 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 1323 GEPOL Volume 705.0617 GEPOL Surface-area 579.5295 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71818650 298.07943835 -755.79762485 -1224.42723108 468.62960623 -0.05788150 -912.59143829 454.87325179 2.00625435 29.999995240946 29.999995240946 59.999990481893 -30.069196894512 -2.678790382223 -32.747987276734 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 -530.3117 -530.0946 -530.0522 -530.0321 -530.0095 -529.8042 -30.5212 -30.1402 -30.0898 -29.9833 -29.6450 -29.4541 -16.2904 -15.8699 -15.8223 -15.7735 -15.7340 -15.5450 -13.1465 -12.8376 -12.3129 -12.2545 -12.0547 -11.5528 -10.2250 -9.9987 -9.9654 -9.9313 -9.8717 -9.7408 3.0601 4.5373 4.7199 4.9471 5.4671 6.6531 7.9548 8.3106 8.5352 9.2846 9.5418 9.8464 22.3347 22.4808 23.1936 23.7162 24.3764 24.6857 24.8748 25.7153 26.1052 26.2820 26.5081 26.8630 27.8459 28.0491 28.2950 28.6241 29.3993 30.7200 30.9487 31.2038 31.8261 32.0962 32.3734 33.3280 33.8784 33.9687 34.0874 36.7280 37.5269 39.0758 47.2116 47.8383 48.0072 48.1768 48.2777 48.4371 48.5172 48.5512 48.7328 48.7638 48.8542 48.9711 48.9990 49.2062 49.2452 49.4849 49.5581 51.1333 51.2775 51.6010 53.6212 54.0825 54.2542 55.7337 68.0595 68.4876 68.7253 68.8166 69.5830 70.5348 73.7012 73.8105 74.5336 74.9124 75.3472 75.7400 687.4611 688.8925 692.3758 694.7443 695.1468 696.3992 -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 -0.942517 0.444529 0.445342 0.461435 0.460186 0.457352 -0.911754 0.456724 -0.901313 0.469839 0.458063 0.473386 -0.912880 0.457217 -0.915313 0.459398 -0.917906 0.458212 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 8.9425 0.5555 0.5547 0.5386 0.5398 0.5426 8.9118 0.5433 8.9013 0.5302 0.5419 0.5266 8.9129 0.5428 8.9153 0.5406 8.9179 0.5418 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 -0.9425 0.4445 0.4453 0.4614 0.4602 0.4574 -0.9118 0.4567 -0.9013 0.4698 0.4581 0.4734 -0.9129 0.4572 -0.9153 0.4594 -0.9179 0.4582 1.5982 0.8291 0.8279 0.8148 0.8112 0.7747 1.6237 0.8148 1.6862 0.7648 0.7748 0.7995 1.6242 0.7753 1.6295 0.7732 1.6234 0.8197 1.5982 0.8291 0.8279 0.8148 0.8112 0.7747 1.6237 0.8148 1.6862 0.7648 0.7748 0.7995 1.6242 0.7753 1.6295 0.7732 1.6234 0.8197 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6872 0.6891 0.1729 0.1415 0.1403 0.6474 0.1679 0.1303 0.6785 0.7759 0.6797 0.7764 0.1315 0.7622 0.6223 0.1754 0.7771 0.7736 0.6467 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005962990 -457.676217713147 -1.65143 -0.00630 -1.65773 1.44983 0.24191 1.69174 -1.00894 -0.11424 -1.12319 2.62137 6.66299 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:-.5894,-1.7158,.722;-.7659,-1.6032,-.2331;-.9488,-.8954,1.1136;1.9732,.5015,.2829;-.8778,-.1103,-1.7281;2.3421,-1.5758,-.1887;-1.5869,.787,1.527;-1.3165,1.1467,.6595;-.5847,1.4794,-.9635;-.759,2.311,-1.4145;-2.5384,.6695,1.4501;.3538,1.5255,-.6476;-1.0237,-1.0479,-1.9664;-1.9772,-1.1215,-2.0679;1.8711,1.4601,.0697;1.7078,1.8779,.9208;2.0567,-1.1748,.638;1.0988,-1.4064,.7049; 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 298.0178988787 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:-.5894,-1.7158,.722;-.7659,-1.6032,-.2331;-.9488,-.8954,1.1136;1.9732,.5015,.2829;-.8778,-.1103,-1.7281;2.3421,-1.5758,-.1887;-1.5869,.787,1.527;-1.3165,1.1467,.6595;-.5847,1.4794,-.9635;-.759,2.311,-1.4145;-2.5384,.6695,1.4501;.3538,1.5255,-.6476;-1.0237,-1.0479,-1.9664;-1.9772,-1.1215,-2.0679;1.8711,1.4601,.0697;1.7078,1.8779,.9208;2.0567,-1.1748,.638;1.0988,-1.4064,.7049; 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 1322 GEPOL Volume 705.1971 GEPOL Surface-area 579.8483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71814760 298.01789888 -755.73604648 -1224.29799793 468.56195146 -0.05794413 -912.59569710 454.87754950 2.00624475 29.999996101182 29.999996101182 59.999992202364 -30.069799138774 -2.678791612338 -32.748590751112 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 -530.3067 -530.0886 -530.0525 -530.0329 -530.0085 -529.8060 -30.5224 -30.1433 -30.0920 -29.9883 -29.6484 -29.4569 -16.2874 -15.8764 -15.8271 -15.7772 -15.7350 -15.5425 -13.1437 -12.8393 -12.3153 -12.2558 -12.0543 -11.5559 -10.2211 -10.0008 -9.9661 -9.9329 -9.8737 -9.7422 3.0615 4.5404 4.7237 4.9471 5.4736 6.6528 7.9559 8.3122 8.5322 9.2781 9.5429 9.8521 22.3350 22.4771 23.2020 23.7161 24.3717 24.6963 24.8764 25.7173 26.1161 26.2906 26.5094 26.8642 27.8517 28.0451 28.2977 28.6291 29.3951 30.7273 30.9412 31.2077 31.8310 32.0988 32.3727 33.3149 33.8773 33.9725 34.0784 36.7462 37.5446 39.0760 47.2221 47.8386 48.0015 48.1801 48.2759 48.4347 48.5191 48.5501 48.7315 48.7634 48.8522 48.9703 48.9973 49.2083 49.2458 49.4867 49.5578 51.1172 51.2747 51.5937 53.6319 54.0805 54.2572 55.7361 68.0572 68.5056 68.7212 68.8259 69.5812 70.5410 73.6947 73.7936 74.5491 74.9177 75.3324 75.7906 687.4660 688.8921 692.3663 694.7356 695.1574 696.3960 -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 -0.942368 0.444536 0.445215 0.461436 0.460191 0.457397 -0.911511 0.456551 -0.901374 0.469699 0.458064 0.473220 -0.912716 0.457277 -0.915368 0.459435 -0.917885 0.458203 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 8.9424 0.5555 0.5548 0.5386 0.5398 0.5426 8.9115 0.5434 8.9014 0.5303 0.5419 0.5268 8.9127 0.5427 8.9154 0.5406 8.9179 0.5418 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 -0.9424 0.4445 0.4452 0.4614 0.4602 0.4574 -0.9115 0.4566 -0.9014 0.4697 0.4581 0.4732 -0.9127 0.4573 -0.9154 0.4594 -0.9179 0.4582 1.5984 0.8291 0.8279 0.8149 0.8112 0.7746 1.6238 0.8149 1.6858 0.7649 0.7748 0.7998 1.6245 0.7753 1.6294 0.7731 1.6235 0.8197 1.5984 0.8291 0.8279 0.8149 0.8112 0.7746 1.6238 0.8149 1.6858 0.7649 0.7748 0.7998 1.6245 0.7753 1.6294 0.7731 1.6235 0.8197 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6871 0.6895 0.1727 0.1417 0.1399 0.6474 0.1680 0.1302 0.6786 0.7759 0.6804 0.7764 0.1311 0.7624 0.6225 0.1754 0.7770 0.7736 0.6468 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005960041 -457.676220243127 -1.65982 -0.00677 -1.66659 1.45115 0.23936 1.69050 -1.00025 -0.11358 -1.11383 2.62220 6.66511 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:-.5894,-1.7158,.722;-.7659,-1.6032,-.2331;-.9488,-.8954,1.1136;1.9732,.5015,.2829;-.8778,-.1103,-1.7281;2.3421,-1.5758,-.1887;-1.5869,.787,1.527;-1.3165,1.1467,.6595;-.5847,1.4794,-.9635;-.759,2.311,-1.4145;-2.5384,.6695,1.4501;.3538,1.5255,-.6476;-1.0237,-1.0479,-1.9664;-1.9772,-1.1215,-2.0679;1.8711,1.4601,.0697;1.7078,1.8779,.9208;2.0567,-1.1748,.638;1.0988,-1.4064,.7049; 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 298.0178988787 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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:-.5894,-1.7158,.722;-.7659,-1.6032,-.2331;-.9488,-.8954,1.1136;1.9732,.5015,.2829;-.8778,-.1103,-1.7281;2.3421,-1.5758,-.1887;-1.5869,.787,1.527;-1.3165,1.1467,.6595;-.5847,1.4794,-.9635;-.759,2.311,-1.4145;-2.5384,.6695,1.4501;.3538,1.5255,-.6476;-1.0237,-1.0479,-1.9664;-1.9772,-1.1215,-2.0679;1.8711,1.4601,.0697;1.7078,1.8779,.9208;2.0567,-1.1748,.638;1.0988,-1.4064,.7049; 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 1322 GEPOL Volume 705.1971 GEPOL Surface-area 579.8483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71813741 298.01789888 -755.73603629 -1224.29744831 468.56141202 -0.05794456 -912.59497550 454.87683810 2.00624630 29.999996100899 29.999996100899 59.999992201798 -30.069779795241 -2.678791029336 -32.748570824577 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 -530.3058 -530.0856 -530.0508 -530.0323 -530.0077 -529.8057 -30.5214 -30.1425 -30.0914 -29.9877 -29.6473 -29.4566 -16.2865 -15.8756 -15.8265 -15.7771 -15.7341 -15.5422 -13.1431 -12.8389 -12.3149 -12.2553 -12.0539 -11.5555 -10.2206 -9.9995 -9.9655 -9.9325 -9.8732 -9.7420 3.0620 4.5408 4.7242 4.9475 5.4742 6.6529 7.9563 8.3129 8.5324 9.2783 9.5433 9.8527 22.3353 22.4775 23.2026 23.7164 24.3718 24.6970 24.8769 25.7177 26.1167 26.2911 26.5097 26.8646 27.8521 28.0454 28.2984 28.6293 29.3956 30.7279 30.9417 31.2079 31.8318 32.0992 32.3735 33.3153 33.8779 33.9730 34.0789 36.7468 37.5451 39.0762 47.2226 47.8391 48.0020 48.1810 48.2763 48.4355 48.5196 48.5505 48.7322 48.7640 48.8525 48.9706 48.9976 49.2089 49.2462 49.4869 49.5581 51.1179 51.2750 51.5941 53.6326 54.0810 54.2575 55.7365 68.0575 68.5064 68.7214 68.8265 69.5817 70.5416 73.6954 73.7940 74.5493 74.9184 75.3326 75.7914 687.4670 688.8934 692.3673 694.7365 695.1590 696.3967 -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 -0.942363 0.444537 0.445201 0.461423 0.460180 0.457404 -0.911488 0.456542 -0.901366 0.469689 0.458053 0.473198 -0.912701 0.457283 -0.915345 0.459436 -0.917880 0.458195 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 8.9424 0.5555 0.5548 0.5386 0.5398 0.5426 8.9115 0.5435 8.9014 0.5303 0.5419 0.5268 8.9127 0.5427 8.9153 0.5406 8.9179 0.5418 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 -0.9424 0.4445 0.4452 0.4614 0.4602 0.4574 -0.9115 0.4565 -0.9014 0.4697 0.4581 0.4732 -0.9127 0.4573 -0.9153 0.4594 -0.9179 0.4582 1.5984 0.8291 0.8280 0.8150 0.8112 0.7746 1.6238 0.8149 1.6858 0.7649 0.7748 0.7998 1.6246 0.7753 1.6295 0.7731 1.6235 0.8197 1.5984 0.8291 0.8280 0.8150 0.8112 0.7746 1.6238 0.8149 1.6858 0.7649 0.7748 0.7998 1.6246 0.7753 1.6295 0.7731 1.6235 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6871 0.6895 0.1727 0.1417 0.1399 0.6475 0.1680 0.1302 0.6786 0.7759 0.6804 0.7764 0.1311 0.7624 0.6225 0.1754 0.7770 0.7736 0.6468 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 14 12 13 14 15 16 17 -0.005960041 -457.676210052513 -1.65982 -0.00677 -1.66659 1.45115 0.23937 1.69051 -1.00025 -0.11361 -1.11386 2.62222 6.66515