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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6866,1.6197,-.4316;-.8586,2.1085,-.2018;-2.3277,2.2871,-.7015;.3102,.0752,1.6183;-1.4941,-.4626,1.5157;-1.2905,-1.1895,.902;-.4057,-.1093,-2.1379;.5052,.1401,-1.9382;-1.7324,.2719,.9256;-.9439,.5298,-1.6237;1.2365,.361,1.5008;1.6297,-.3429,.9477;-.5217,-2.2461,-.4858;-.5432,-1.5225,-1.1572;-.9236,-3.0111,-.9089;2.1677,-1.8773,.062;2.3783,-2.4002,.8454;1.2522,-2.1428,-.1586;.7103,2.6594,.2054;.9918,1.8265,.663;.58,3.2942,.9206; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.6634846137 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.366e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6866,1.6197,-.4316;-.8586,2.1085,-.2018;-2.3277,2.2871,-.7015;.3102,.0752,1.6183;-1.4941,-.4626,1.5157;-1.2905,-1.1895,.902;-.4057,-.1093,-2.1379;.5052,.1401,-1.9382;-1.7324,.2719,.9256;-.9439,.5298,-1.6237;1.2365,.361,1.5008;1.6297,-.3429,.9477;-.5217,-2.2461,-.4858;-.5432,-1.5225,-1.1572;-.9236,-3.0111,-.9089;2.1677,-1.8773,.062;2.3783,-2.4002,.8454;1.2522,-2.1428,-.1586;.7103,2.6594,.2054;.9918,1.8265,.663;.58,3.2942,.9206; 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 1536 GEPOL Volume 823.1342 GEPOL Surface-area 665.5075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00869491 392.66348461 -926.67217952 -1518.13287088 591.46069136 -0.05972563 -1064.64095077 530.63225587 2.00636305 34.999958681346 34.999958681346 69.999917362692 -35.072408304843 -3.125297238832 -38.197705543675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2867 -530.2804 -530.1827 -530.0732 -530.0406 -529.8729 -529.8531 -30.5371 -30.2834 -30.1517 -29.8815 -29.8201 -29.7685 -29.4164 -16.3014 -16.2045 -15.8743 -15.7495 -15.6768 -15.6003 -15.5475 -13.2263 -12.8391 -12.6468 -12.3294 -12.0490 -11.9582 -11.4933 -10.1825 -10.1480 -10.0531 -9.9906 -9.9543 -9.8262 -9.7406 2.8065 4.1006 4.7267 5.1588 5.1795 5.8399 6.9878 7.9838 8.1618 8.6469 9.0151 9.0864 9.3230 9.7819 22.0546 22.7203 23.0903 23.3767 23.9832 24.3226 24.8148 25.2698 25.4666 25.7629 26.0266 26.4440 27.1730 27.4395 27.4695 28.0021 28.2392 28.7006 29.4738 30.1948 30.2480 30.6809 31.1079 31.3954 32.3810 32.4801 32.9325 33.0281 33.4749 34.8435 35.0002 35.6176 37.9609 38.8853 39.3669 45.4919 47.8159 48.1582 48.2095 48.2464 48.3086 48.4492 48.4916 48.6283 48.6968 48.7454 48.8403 48.8867 48.9634 49.0426 49.1379 49.4073 49.4778 49.7275 50.1648 50.9810 51.7458 53.0833 53.4459 53.8205 54.1399 54.9991 56.1316 67.6069 67.9477 68.4588 68.8735 69.5032 69.9307 70.1237 73.5711 73.6394 74.0721 74.3146 74.5023 74.7922 75.4028 685.8493 690.6726 691.1094 693.2859 694.5862 695.0868 696.4778 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902280 0.466005 0.469246 0.440655 -0.933456 0.448085 -0.908467 0.459199 0.449344 0.462776 -0.941337 0.446763 -0.900224 0.468274 0.468616 -0.911235 0.457841 0.457230 -0.917231 0.461995 0.458202 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9023 0.5340 0.5308 0.5593 8.9335 0.5519 8.9085 0.5408 0.5507 0.5372 8.9413 0.5532 8.9002 0.5317 0.5314 8.9112 0.5422 0.5428 8.9172 0.5380 0.5418 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4660 0.4692 0.4407 -0.9335 0.4481 -0.9085 0.4592 0.4493 0.4628 -0.9413 0.4468 -0.9002 0.4683 0.4686 -0.9112 0.4578 0.4572 -0.9172 0.4620 0.4582 1.6782 0.8078 0.7658 0.8330 1.6014 0.8198 1.6371 0.7751 0.8174 0.8106 1.5959 0.8274 1.6813 0.8035 0.7662 1.6251 0.7750 0.8141 1.6263 0.8134 0.7743 1.6782 0.8078 0.7658 0.8330 1.6014 0.8198 1.6371 0.7751 0.8174 0.8106 1.5959 0.8274 1.6813 0.8035 0.7662 1.6251 0.7750 0.8141 1.6263 0.8134 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6323 0.7626 0.1058 0.1408 0.1709 0.1409 0.6913 0.7089 0.7115 0.1110 0.7718 0.6693 0.1632 0.6877 0.1669 0.1408 0.6371 0.7638 0.1323 0.7761 0.6800 0.6470 0.7754 0 1 0 2 0 8 0 9 1 18 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007621835 -533.957161066563 -0.82028 -0.11658 -0.93686 0.02910 -0.01958 0.00952 -0.26996 -0.25810 -0.52806 1.07548 2.73364 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6877,1.6202,-.433;-.86,2.1078,-.2012;-2.3249,2.2871,-.7076;.3109,.0761,1.6211;-1.4927,-.4608,1.5158;-1.287,-1.1869,.9024;-.4108,-.1095,-2.139;.4995,.1391,-1.9442;-1.7301,.2742,.9261;-.9446,.5299,-1.6221;1.238,.3601,1.5076;1.6306,-.3408,.9513;-.5224,-2.2448,-.4873;-.5404,-1.5245,-1.1615;-.9215,-3.0118,-.9096;2.1642,-1.8733,.0663;2.3819,-2.4052,.8387;1.2505,-2.1413,-.1564;.7096,2.6544,.2076;.9905,1.8265,.6699;.5806,3.2927,.9167; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7777194959 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 3.355e-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 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6877,1.6202,-.433;-.86,2.1078,-.2012;-2.3249,2.2871,-.7076;.3109,.0761,1.6211;-1.4927,-.4608,1.5158;-1.287,-1.1869,.9024;-.4108,-.1095,-2.139;.4995,.1391,-1.9442;-1.7301,.2742,.9261;-.9446,.5299,-1.6221;1.238,.3601,1.5076;1.6306,-.3408,.9513;-.5224,-2.2448,-.4873;-.5404,-1.5245,-1.1615;-.9215,-3.0118,-.9096;2.1642,-1.8733,.0663;2.3819,-2.4052,.8387;1.2505,-2.1413,-.1564;.7096,2.6544,.2076;.9905,1.8265,.6699;.5806,3.2927,.9167; 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 1535 GEPOL Volume 822.7053 GEPOL Surface-area 665.0620 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00869931 392.77771950 -926.78641881 -1518.35937734 591.57295852 -0.05964491 -1064.67194175 530.66324244 2.00630429 34.999959377136 34.999959377136 69.999918754272 -35.076400639262 -3.125620418444 -38.202021057706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2853 -530.2789 -530.1730 -530.0677 -530.0447 -529.8739 -529.8439 -30.5498 -30.2979 -30.1666 -29.8908 -29.8405 -29.7778 -29.4254 -16.3135 -16.2155 -15.8880 -15.7725 -15.6918 -15.6095 -15.5549 -13.2324 -12.8380 -12.6501 -12.3340 -12.0484 -11.9692 -11.4946 -10.1872 -10.1484 -10.0556 -9.9968 -9.9617 -9.8255 -9.7408 2.8168 4.1104 4.7413 5.1748 5.1918 5.8470 7.0058 7.9930 8.1800 8.6594 9.0277 9.0998 9.3422 9.8025 22.0721 22.7232 23.0858 23.3879 23.9758 24.3285 24.8200 25.2804 25.4756 25.7753 26.0363 26.4561 27.1768 27.4389 27.4645 28.0114 28.2398 28.7155 29.4710 30.1872 30.2482 30.6942 31.1217 31.4141 32.3901 32.5010 32.9503 33.0372 33.5007 34.8430 35.0182 35.6100 37.9894 38.8784 39.3753 45.5129 47.8140 48.1521 48.2040 48.2427 48.3074 48.4423 48.4858 48.6225 48.6925 48.7379 48.8336 48.8757 48.9574 49.0306 49.1303 49.3867 49.4669 49.7257 50.1673 51.0000 51.7707 53.0966 53.4524 53.8164 54.1426 54.9910 56.1308 67.6958 67.9708 68.5248 68.9165 69.5655 69.9786 70.1679 73.6204 73.6799 74.0860 74.3966 74.5133 74.8430 75.4960 685.8708 690.6964 691.1377 693.2956 694.5937 695.1207 696.4816 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902377 0.466303 0.469250 0.440564 -0.933433 0.448149 -0.908620 0.459155 0.449448 0.462795 -0.941774 0.447041 -0.900302 0.468425 0.468612 -0.911474 0.457913 0.457387 -0.917380 0.461994 0.458322 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9024 0.5337 0.5307 0.5594 8.9334 0.5519 8.9086 0.5408 0.5506 0.5372 8.9418 0.5530 8.9003 0.5316 0.5314 8.9115 0.5421 0.5426 8.9174 0.5380 0.5417 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9024 0.4663 0.4693 0.4406 -0.9334 0.4481 -0.9086 0.4592 0.4494 0.4628 -0.9418 0.4470 -0.9003 0.4684 0.4686 -0.9115 0.4579 0.4574 -0.9174 0.4620 0.4583 1.6782 0.8074 0.7657 0.8332 1.6015 0.8198 1.6369 0.7750 0.8173 0.8108 1.5954 0.8272 1.6812 0.8033 0.7662 1.6247 0.7749 0.8139 1.6260 0.8136 0.7741 1.6782 0.8074 0.7657 0.8332 1.6015 0.8198 1.6369 0.7750 0.8173 0.8108 1.5954 0.8272 1.6812 0.8033 0.7662 1.6247 0.7749 0.8139 1.6260 0.8136 0.7741 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6323 0.7626 0.1055 0.1411 0.1705 0.1410 0.6914 0.7089 0.7116 0.1109 0.7719 0.6691 0.1631 0.6875 0.1669 0.1408 0.6371 0.7638 0.1324 0.7760 0.6798 0.6474 0.7753 0 1 0 2 0 8 0 9 1 18 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007620353 -533.957181016783 -0.79920 -0.11785 -0.91705 0.02511 -0.01928 0.00583 -0.29329 -0.25868 -0.55196 1.07036 2.72065 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6877,1.6202,-.433;-.86,2.1078,-.2012;-2.3249,2.2871,-.7076;.3109,.0761,1.6211;-1.4927,-.4608,1.5158;-1.287,-1.1869,.9024;-.4108,-.1095,-2.139;.4995,.1391,-1.9442;-1.7301,.2742,.9261;-.9446,.5299,-1.6221;1.238,.3601,1.5076;1.6306,-.3408,.9513;-.5224,-2.2448,-.4873;-.5404,-1.5245,-1.1615;-.9215,-3.0118,-.9096;2.1642,-1.8733,.0663;2.3819,-2.4052,.8387;1.2505,-2.1413,-.1564;.7096,2.6544,.2076;.9905,1.8265,.6699;.5806,3.2927,.9167; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7777194959 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 3.355e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6877,1.6202,-.433;-.86,2.1078,-.2012;-2.3249,2.2871,-.7076;.3109,.0761,1.6211;-1.4927,-.4608,1.5158;-1.287,-1.1869,.9024;-.4108,-.1095,-2.139;.4995,.1391,-1.9442;-1.7301,.2742,.9261;-.9446,.5299,-1.6221;1.238,.3601,1.5076;1.6306,-.3408,.9513;-.5224,-2.2448,-.4873;-.5404,-1.5245,-1.1615;-.9215,-3.0118,-.9096;2.1642,-1.8733,.0663;2.3819,-2.4052,.8387;1.2505,-2.1413,-.1564;.7096,2.6544,.2076;.9905,1.8265,.6699;.5806,3.2927,.9167; 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 1535 GEPOL Volume 822.7053 GEPOL Surface-area 665.0620 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00860644 392.77771950 -926.78632593 -1518.35281091 591.56648497 -0.05964838 -1064.66400381 530.65539738 2.00631900 34.999959379069 34.999959379069 69.999918758137 -35.076108920624 -3.125610651400 -38.201719572024 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2838 -530.2729 -530.1672 -530.0584 -530.0310 -529.8727 -529.8428 -30.5471 -30.2947 -30.1631 -29.8885 -29.8359 -29.7757 -29.4230 -16.3115 -16.2135 -15.8848 -15.7689 -15.6891 -15.6084 -15.5536 -13.2307 -12.8357 -12.6480 -12.3326 -12.0462 -11.9664 -11.4927 -10.1847 -10.1473 -10.0530 -9.9930 -9.9574 -9.8244 -9.7391 2.8183 4.1122 4.7429 5.1769 5.1940 5.8485 7.0073 7.9946 8.1815 8.6609 9.0288 9.1009 9.3439 9.8047 22.0742 22.7244 23.0865 23.3893 23.9774 24.3298 24.8216 25.2825 25.4771 25.7774 26.0383 26.4575 27.1786 27.4406 27.4663 28.0136 28.2414 28.7170 29.4725 30.1883 30.2498 30.6956 31.1247 31.4169 32.3926 32.5031 32.9528 33.0401 33.5031 34.8451 35.0201 35.6121 37.9904 38.8804 39.3767 45.5155 47.8162 48.1543 48.2060 48.2448 48.3091 48.4443 48.4880 48.6243 48.6949 48.7402 48.8357 48.8784 48.9581 49.0328 49.1323 49.3888 49.4705 49.7268 50.1692 51.0020 51.7723 53.0983 53.4539 53.8192 54.1441 54.9924 56.1322 67.6982 67.9725 68.5276 68.9190 69.5673 69.9807 70.1694 73.6223 73.6821 74.0877 74.3982 74.5148 74.8444 75.4998 685.8758 690.7034 691.1423 693.2990 694.5998 695.1243 696.4864 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902267 0.466188 0.469235 0.440547 -0.933400 0.448143 -0.908528 0.459131 0.449419 0.462723 -0.941818 0.447015 -0.900300 0.468398 0.468591 -0.911290 0.457891 0.457280 -0.917072 0.461878 0.458235 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9023 0.5338 0.5308 0.5595 8.9334 0.5519 8.9085 0.5409 0.5506 0.5373 8.9418 0.5530 8.9003 0.5316 0.5314 8.9113 0.5421 0.5427 8.9171 0.5381 0.5418 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9023 0.4662 0.4692 0.4405 -0.9334 0.4481 -0.9085 0.4591 0.4494 0.4627 -0.9418 0.4470 -0.9003 0.4684 0.4686 -0.9113 0.4579 0.4573 -0.9171 0.4619 0.4582 1.6783 0.8076 0.7657 0.8332 1.6015 0.8198 1.6370 0.7750 0.8174 0.8108 1.5953 0.8272 1.6812 0.8033 0.7663 1.6249 0.7750 0.8140 1.6264 0.8137 0.7742 1.6783 0.8076 0.7657 0.8332 1.6015 0.8198 1.6370 0.7750 0.8174 0.8108 1.5953 0.8272 1.6812 0.8033 0.7663 1.6249 0.7750 0.8140 1.6264 0.8137 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6323 0.7627 0.1055 0.1411 0.1707 0.1410 0.6914 0.7089 0.7116 0.1109 0.7719 0.6692 0.1631 0.6875 0.1668 0.1409 0.6371 0.7639 0.1324 0.7761 0.6799 0.6476 0.7754 0 1 0 2 0 8 0 9 1 18 3 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007620353 -533.957088140106 -0.79920 -0.11770 -0.91690 0.02511 -0.01890 0.00621 -0.29329 -0.25826 -0.55154 1.07002 2.71978