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:-1.8592,-1.3196,.4328;-2.7478,-1.2014,.0855;-1.6181,-.4463,.7961;-1.3456,2.0585,-1.7268;-.7543,-1.1003,-1.0653;.6071,.3257,1.7506;-.8474,1.1575,1.2024;-1.2778,1.849,1.7113;2.3059,-.7779,-.5549;2.0087,-.5816,.3614;-.7286,1.5116,.2868;2.634,.0639,-.8873;-.1473,-.8399,-1.7839;.7454,-.8883,-1.3776;-.4806,1.821,-1.3768;-.3603,.8744,-1.6293;1.3787,-.24,1.9608;.9887,-1.083,2.2144; 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 298.4723787279 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 3.417e-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 0.011 sec Total time needed 0.015 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:-1.8592,-1.3196,.4328;-2.7478,-1.2014,.0855;-1.6181,-.4463,.7961;-1.3456,2.0585,-1.7268;-.7543,-1.1003,-1.0653;.6071,.3257,1.7506;-.8474,1.1575,1.2024;-1.2778,1.849,1.7113;2.3059,-.7779,-.5549;2.0087,-.5816,.3614;-.7286,1.5116,.2868;2.634,.0639,-.8873;-.1473,-.8399,-1.7839;.7454,-.8883,-1.3776;-.4806,1.821,-1.3768;-.3603,.8744,-1.6293;1.3787,-.24,1.9608;.9887,-1.083,2.2144; 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 1310 GEPOL Volume 705.3058 GEPOL Surface-area 578.4871 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71783038 298.47237873 -756.19020911 -1225.14248035 468.95227124 -0.05935777 -912.59091874 454.87308836 2.00625392 29.999987175885 29.999987175885 59.999974351770 -30.069368821359 -2.678461137041 -32.747829958401 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 -530.3523 -530.0991 -530.0753 -530.0592 -529.9998 -529.7316 -30.5388 -30.1675 -30.0515 -29.9927 -29.6987 -29.3980 -16.3492 -15.9017 -15.8496 -15.7777 -15.7167 -15.5748 -13.1300 -12.8669 -12.2715 -12.1670 -12.0389 -11.5675 -10.2498 -10.0270 -9.9838 -9.9652 -9.8866 -9.6650 3.0154 4.5394 4.6975 4.9640 5.4963 6.6730 7.9162 8.2005 8.6872 9.2670 9.5465 9.7039 22.4244 22.8769 23.1880 23.4247 24.4614 24.5602 25.2619 25.6611 25.8517 26.0831 26.6216 27.2693 27.5008 28.0242 28.2311 28.6719 28.9381 30.4543 31.0220 31.4802 31.5958 32.2708 32.5687 33.3917 33.6507 34.0571 34.4468 36.4428 37.4870 39.3869 46.9074 47.5155 48.0863 48.2904 48.2973 48.4717 48.5452 48.5812 48.6439 48.7404 48.7759 48.8821 49.0987 49.2457 49.3349 49.3886 49.6124 50.2944 51.3995 53.4391 53.5003 54.0081 54.1674 55.7732 68.1555 68.2797 68.6550 68.8600 69.7851 70.8137 73.5435 73.7282 74.5447 74.9147 75.2083 75.3153 687.2800 688.9203 692.6002 694.6411 694.7138 696.5543 -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 -0.911256 0.458166 0.458039 0.459372 0.441707 0.465283 -0.899429 0.471887 -0.915736 0.456716 0.468613 0.456951 -0.948843 0.450291 -0.914778 0.455106 -0.911453 0.459365 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 8.9113 0.5418 0.5420 0.5406 0.5583 0.5347 8.8994 0.5281 8.9157 0.5433 0.5314 0.5430 8.9488 0.5497 8.9148 0.5449 8.9115 0.5406 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 -0.9113 0.4582 0.4580 0.4594 0.4417 0.4653 -0.8994 0.4719 -0.9157 0.4567 0.4686 0.4570 -0.9488 0.4503 -0.9148 0.4551 -0.9115 0.4594 1.6227 0.7747 0.8121 0.7735 0.8308 0.8069 1.6862 0.7631 1.6223 0.8190 0.8060 0.7752 1.5896 0.8241 1.6270 0.8222 1.6332 0.7730 1.6227 0.7747 0.8121 0.7735 0.8308 0.8069 1.6862 0.7631 1.6223 0.8190 0.8060 0.7752 1.5896 0.8241 1.6270 0.8222 1.6332 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7765 0.6845 0.1350 0.1236 0.7746 0.6956 0.1341 0.6713 0.7603 0.6299 0.6614 0.7764 0.1534 0.1570 0.1724 0.6726 0.1735 0.6484 0.7742 0 1 0 2 0 4 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.006006113 -457.675996402501 -2.12167 -0.08927 -2.21094 1.48156 0.18622 1.66778 0.63171 0.24211 0.87382 2.90401 7.38141 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:-1.8596,-1.3213,.4313;-2.747,-1.1946,.0826;-1.6155,-.4516,.8011;-1.3482,2.0556,-1.7238;-.7562,-1.1014,-1.0677;.6068,.3257,1.749;-.8492,1.157,1.2011;-1.2818,1.8492,1.7099;2.3053,-.7774,-.5563;2.0084,-.5844,.361;-.7224,1.5136,.2878;2.6377,.0642,-.8831;-.149,-.839,-1.7852;.7432,-.8892,-1.3781;-.4816,1.8214,-1.3771;-.3597,.8747,-1.6293;1.3793,-.2388,1.9587;.9908,-1.0803,2.2184; 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 298.4603152786 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 3.420e-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:-1.8596,-1.3213,.4313;-2.747,-1.1946,.0826;-1.6155,-.4516,.8011;-1.3482,2.0556,-1.7238;-.7562,-1.1014,-1.0677;.6068,.3257,1.749;-.8492,1.157,1.2011;-1.2818,1.8492,1.7099;2.3053,-.7774,-.5563;2.0084,-.5844,.361;-.7224,1.5136,.2878;2.6377,.0642,-.8831;-.149,-.839,-1.7852;.7432,-.8892,-1.3781;-.4816,1.8214,-1.3771;-.3597,.8747,-1.6293;1.3793,-.2388,1.9587;.9908,-1.0803,2.2184; 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 1310 GEPOL Volume 705.4035 GEPOL Surface-area 578.5839 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71774042 298.46031528 -756.17805570 -1225.12020452 468.94214882 -0.05925413 -912.58865971 454.87091929 2.00625853 29.999987020002 29.999987020002 59.999974040004 -30.069388748521 -2.678454065502 -32.747842814023 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 -530.3397 -530.1040 -530.0718 -530.0475 -529.9976 -529.7354 -30.5320 -30.1689 -30.0493 -29.9892 -29.6973 -29.4003 -16.3358 -15.9008 -15.8438 -15.7764 -15.7141 -15.5765 -13.1281 -12.8717 -12.2748 -12.1635 -12.0415 -11.5647 -10.2451 -10.0264 -9.9816 -9.9614 -9.8865 -9.6643 3.0146 4.5398 4.7022 4.9602 5.4967 6.6725 7.9123 8.2040 8.6841 9.2674 9.5464 9.7020 22.4170 22.8787 23.1801 23.4139 24.4643 24.5649 25.2587 25.6600 25.8457 26.0872 26.6210 27.2684 27.5132 28.0191 28.2235 28.6734 28.9430 30.4562 31.0273 31.4810 31.6076 32.2669 32.5443 33.3936 33.6632 34.0749 34.4312 36.4435 37.4889 39.3867 46.9067 47.5128 48.0850 48.2874 48.2999 48.4733 48.5438 48.5814 48.6411 48.7389 48.7779 48.8851 49.0979 49.2455 49.3322 49.3835 49.6100 50.2867 51.4178 53.4416 53.5020 54.0115 54.1697 55.7837 68.1502 68.2515 68.6522 68.8533 69.7478 70.8161 73.5244 73.7543 74.5393 74.9359 75.2020 75.3079 687.2888 688.9163 692.5936 694.6395 694.7062 696.5488 -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 -0.911015 0.458146 0.457897 0.459292 0.441758 0.465287 -0.899276 0.471898 -0.915891 0.456791 0.468472 0.456865 -0.948791 0.450362 -0.914888 0.455121 -0.911462 0.459435 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 8.9110 0.5419 0.5421 0.5407 0.5582 0.5347 8.8993 0.5281 8.9159 0.5432 0.5315 0.5431 8.9488 0.5496 8.9149 0.5449 8.9115 0.5406 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 -0.9110 0.4581 0.4579 0.4593 0.4418 0.4653 -0.8993 0.4719 -0.9159 0.4568 0.4685 0.4569 -0.9488 0.4504 -0.9149 0.4551 -0.9115 0.4594 1.6231 0.7748 0.8123 0.7736 0.8308 0.8069 1.6864 0.7632 1.6221 0.8189 0.8061 0.7753 1.5898 0.8240 1.6268 0.8222 1.6332 0.7729 1.6231 0.7748 0.8123 0.7736 0.8308 0.8069 1.6864 0.7632 1.6221 0.8189 0.8061 0.7753 1.5898 0.8240 1.6268 0.8222 1.6332 0.7729 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7765 0.6849 0.1351 0.1234 0.7746 0.6956 0.1341 0.6713 0.7603 0.6302 0.6613 0.7765 0.1531 0.1571 0.1722 0.6728 0.1736 0.6483 0.7741 0 1 0 2 0 4 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.006005606 -457.675913791816 -2.10957 -0.08977 -2.19934 1.47980 0.18494 1.66474 0.65137 0.24304 0.89442 2.89973 7.37054 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:-1.8585,-1.3216,.4322;-2.7451,-1.1941,.0813;-1.615,-.4502,.7979;-1.3463,2.0566,-1.722;-.7567,-1.1012,-1.0678;.6089,.3266,1.7483;-.8475,1.158,1.2024;-1.2828,1.8493,1.7115;2.3053,-.7786,-.555;2.0079,-.5826,.3615;-.7302,1.5119,.287;2.64,.0616,-.8824;-.1506,-.8395,-1.7865;.7419,-.8886,-1.3803;-.4799,1.8205,-1.3767;-.3615,.8733,-1.629;1.3805,-.2386,1.9591;.9912,-1.0795,2.2187; 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 298.4394236558 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 3.415e-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 0.019 sec Total time needed 0.022 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:-1.8585,-1.3216,.4322;-2.7451,-1.1941,.0813;-1.615,-.4502,.7979;-1.3463,2.0566,-1.722;-.7567,-1.1012,-1.0678;.6089,.3266,1.7483;-.8475,1.158,1.2024;-1.2828,1.8493,1.7115;2.3053,-.7786,-.555;2.0079,-.5826,.3615;-.7302,1.5119,.287;2.64,.0616,-.8824;-.1506,-.8395,-1.7865;.7419,-.8886,-1.3803;-.4799,1.8205,-1.3767;-.3615,.8733,-1.629;1.3805,-.2386,1.9591;.9912,-1.0795,2.2187; 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 1309 GEPOL Volume 705.4704 GEPOL Surface-area 578.6322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71774427 298.43942366 -756.15716792 -1225.07356970 468.91640178 -0.05949804 -912.58890478 454.87116051 2.00625800 29.999988130148 29.999988130148 59.999976260297 -30.069362202610 -2.678434825030 -32.747797027640 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 -530.3510 -530.1008 -530.0657 -530.0571 -529.9889 -529.7379 -30.5332 -30.1691 -30.0499 -29.9935 -29.6969 -29.4033 -16.3338 -15.9012 -15.8400 -15.7733 -15.7117 -15.5765 -13.1283 -12.8718 -12.2770 -12.1688 -12.0413 -11.5680 -10.2449 -10.0270 -9.9829 -9.9651 -9.8857 -9.6675 3.0129 4.5388 4.7051 4.9552 5.4970 6.6702 7.9117 8.2022 8.6889 9.2654 9.5510 9.6973 22.4164 22.8737 23.1813 23.4128 24.4639 24.5626 25.2640 25.6649 25.8467 26.0912 26.6214 27.2789 27.5146 28.0183 28.2368 28.6792 28.9447 30.4510 31.0345 31.4741 31.6038 32.2595 32.5558 33.4023 33.6595 34.0732 34.4272 36.4415 37.4976 39.4046 46.9045 47.5130 48.0854 48.2866 48.2951 48.4714 48.5437 48.5821 48.6427 48.7384 48.7792 48.8863 49.0969 49.2495 49.3325 49.3851 49.6092 50.2719 51.4154 53.4332 53.5021 54.0097 54.1694 55.7837 68.1559 68.2661 68.6847 68.8701 69.7364 70.7891 73.5303 73.7201 74.5566 74.9355 75.1846 75.3183 687.2795 688.9256 692.6072 694.6470 694.7093 696.5530 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 -0.910971 0.458160 0.457911 0.459217 0.441794 0.465297 -0.899507 0.471982 -0.916002 0.456750 0.468536 0.456747 -0.948528 0.450319 -0.914867 0.455103 -0.911372 0.459433 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 8.9110 0.5418 0.5421 0.5408 0.5582 0.5347 8.8995 0.5280 8.9160 0.5433 0.5315 0.5433 8.9485 0.5497 8.9149 0.5449 8.9114 0.5406 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 -0.9110 0.4582 0.4579 0.4592 0.4418 0.4653 -0.8995 0.4720 -0.9160 0.4567 0.4685 0.4567 -0.9485 0.4503 -0.9149 0.4551 -0.9114 0.4594 1.6232 0.7747 0.8122 0.7736 0.8308 0.8069 1.6860 0.7631 1.6218 0.8189 0.8060 0.7754 1.5902 0.8240 1.6269 0.8222 1.6333 0.7729 1.6232 0.7747 0.8122 0.7736 0.8308 0.8069 1.6860 0.7631 1.6218 0.8189 0.8060 0.7754 1.5902 0.8240 1.6269 0.8222 1.6333 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6850 0.1351 0.1233 0.7747 0.6955 0.1341 0.6713 0.7602 0.6301 0.6613 0.7766 0.1528 0.1572 0.1723 0.6732 0.1737 0.6483 0.7741 0 1 0 2 0 4 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.006005256 -457.675927047520 -2.11943 -0.09071 -2.21014 1.48368 0.18399 1.66766 0.64416 0.24283 0.88699 2.90733 7.38984 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:-1.8585,-1.3216,.4322;-2.7451,-1.1941,.0813;-1.615,-.4502,.7979;-1.3463,2.0566,-1.722;-.7567,-1.1012,-1.0678;.6089,.3266,1.7483;-.8475,1.158,1.2024;-1.2828,1.8493,1.7115;2.3053,-.7786,-.555;2.0079,-.5826,.3615;-.7302,1.5119,.287;2.64,.0616,-.8824;-.1506,-.8395,-1.7865;.7419,-.8886,-1.3803;-.4799,1.8205,-1.3767;-.3615,.8733,-1.629;1.3805,-.2386,1.9591;.9912,-1.0795,2.2187; 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 298.4394236558 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 3.415e-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:-1.8585,-1.3216,.4322;-2.7451,-1.1941,.0813;-1.615,-.4502,.7979;-1.3463,2.0566,-1.722;-.7567,-1.1012,-1.0678;.6089,.3266,1.7483;-.8475,1.158,1.2024;-1.2828,1.8493,1.7115;2.3053,-.7786,-.555;2.0079,-.5826,.3615;-.7302,1.5119,.287;2.64,.0616,-.8824;-.1506,-.8395,-1.7865;.7419,-.8886,-1.3803;-.4799,1.8205,-1.3767;-.3615,.8733,-1.629;1.3805,-.2386,1.9591;.9912,-1.0795,2.2187; 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 1309 GEPOL Volume 705.4704 GEPOL Surface-area 578.6322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71779220 298.43942366 -756.15721586 -1225.07405522 468.91683936 -0.05946166 -912.58991274 454.87212054 2.00625598 29.999988147413 29.999988147413 59.999976294826 -30.069309170752 -2.678430607711 -32.747739778463 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 -530.3470 -530.1010 -530.0746 -530.0551 -529.9952 -529.7388 -30.5330 -30.1698 -30.0505 -29.9936 -29.6974 -29.4041 -16.3331 -15.9015 -15.8407 -15.7737 -15.7124 -15.5768 -13.1282 -12.8727 -12.2787 -12.1699 -12.0419 -11.5685 -10.2441 -10.0280 -9.9840 -9.9649 -9.8870 -9.6683 3.0130 4.5390 4.7050 4.9551 5.4969 6.6700 7.9118 8.2022 8.6882 9.2651 9.5509 9.6966 22.4161 22.8737 23.1813 23.4127 24.4639 24.5620 25.2636 25.6647 25.8457 26.0915 26.6210 27.2787 27.5144 28.0177 28.2364 28.6786 28.9444 30.4517 31.0346 31.4732 31.6033 32.2585 32.5555 33.4011 33.6595 34.0727 34.4275 36.4414 37.4971 39.4042 46.9043 47.5127 48.0855 48.2856 48.2946 48.4714 48.5436 48.5822 48.6417 48.7380 48.7790 48.8856 49.0963 49.2484 49.3324 49.3843 49.6086 50.2713 51.4147 53.4330 53.5024 54.0088 54.1686 55.7838 68.1560 68.2661 68.6837 68.8690 69.7365 70.7886 73.5308 73.7200 74.5556 74.9345 75.1841 75.3182 687.2789 688.9233 692.6056 694.6469 694.7069 696.5509 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 -0.910908 0.458137 0.457868 0.459255 0.441806 0.465310 -0.899487 0.471947 -0.916033 0.456722 0.468509 0.456749 -0.948450 0.450277 -0.914880 0.455086 -0.911358 0.459448 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 8.9109 0.5419 0.5421 0.5407 0.5582 0.5347 8.8995 0.5281 8.9160 0.5433 0.5315 0.5433 8.9484 0.5497 8.9149 0.5449 8.9114 0.5406 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 -0.9109 0.4581 0.4579 0.4593 0.4418 0.4653 -0.8995 0.4719 -0.9160 0.4567 0.4685 0.4567 -0.9484 0.4503 -0.9149 0.4551 -0.9114 0.4594 1.6233 0.7747 0.8123 0.7736 0.8307 0.8069 1.6860 0.7631 1.6217 0.8190 0.8061 0.7754 1.5903 0.8241 1.6269 0.8222 1.6334 0.7729 1.6233 0.7747 0.8123 0.7736 0.8307 0.8069 1.6860 0.7631 1.6217 0.8190 0.8061 0.7754 1.5903 0.8241 1.6269 0.8222 1.6334 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6850 0.1351 0.1233 0.7746 0.6955 0.1340 0.6713 0.7602 0.6300 0.6613 0.7766 0.1528 0.1572 0.1723 0.6733 0.1737 0.6482 0.7741 0 1 0 2 0 4 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.006005256 -457.675974985141 -2.11943 -0.09053 -2.20996 1.48368 0.18360 1.66728 0.64416 0.24280 0.88696 2.90696 7.38892