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:-1.5222,1.277,.7738;-.7286,.9864,1.28;-1.8002,.4669,.3233;.8227,-.1793,-2.833;-.4254,2.3844,-1.4404;-1.1547,2.5001,-2.0576;-1.4651,-1.3352,-.645;-.7406,-.9597,-1.188;-.8529,2.0749,-.6062;-1.9929,-1.8705,-1.2451;.6034,-.0433,-1.9057;.2561,.8815,-1.8363;2.5455,.0989,.0383;2.9596,.958,-.0858;1.9198,.019,-.7098;-.2333,-2.3807,1.5792;-.7057,-2.0925,.7711;.6048,-2.7216,1.2518;.6557,.249,2.0748;.3369,-.6734,2.0344;1.3557,.2698,1.3906; 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 392.4596638709 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 0.011 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" 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:-1.5222,1.277,.7738;-.7286,.9864,1.28;-1.8002,.4669,.3233;.8227,-.1793,-2.833;-.4254,2.3844,-1.4404;-1.1547,2.5001,-2.0576;-1.4651,-1.3352,-.645;-.7406,-.9597,-1.188;-.8529,2.0749,-.6062;-1.9929,-1.8705,-1.2451;.6034,-.0433,-1.9057;.2561,.8815,-1.8363;2.5455,.0989,.0383;2.9596,.958,-.0858;1.9198,.019,-.7098;-.2333,-2.3807,1.5792;-.7057,-2.0925,.7711;.6048,-2.7216,1.2518;.6557,.249,2.0748;.3369,-.6734,2.0344;1.3557,.2698,1.3906; 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 1533 GEPOL Volume 823.3084 GEPOL Surface-area 665.3451 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00897789 392.45966387 -926.46864176 -1517.83564329 591.36700152 -0.06939987 -1064.67716723 530.66818934 2.00629544 34.999966542684 34.999966542684 69.999933085368 -35.078105506162 -3.126036597951 -38.204142104112 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 -530.4108 -530.2806 -530.0941 -530.0278 -529.9887 -529.9037 -529.7133 -30.5965 -30.2264 -30.1009 -30.0668 -29.8249 -29.6547 -29.3735 -16.4084 -16.0717 -15.8467 -15.7981 -15.7677 -15.5878 -15.4775 -13.1441 -12.8785 -12.5509 -12.2608 -12.1613 -12.0361 -11.5698 -10.2607 -10.1263 -10.0364 -9.9363 -9.8796 -9.8004 -9.6582 2.8913 4.3362 4.5155 4.9586 5.3314 5.9217 7.0874 7.8445 8.1038 8.6923 9.1127 9.1645 9.6314 9.7609 22.0599 22.8365 23.1428 23.2815 23.9673 24.1601 24.7074 25.2647 25.3894 25.7251 26.3416 26.6014 26.8306 27.4067 27.6344 27.9136 28.4468 28.5980 29.3236 29.7160 30.8289 30.9917 31.3321 31.5996 32.0193 32.3682 32.6458 33.2187 33.4630 34.3232 35.0774 35.6432 37.4967 38.2569 40.2942 46.4652 47.6623 48.0788 48.1477 48.2651 48.3678 48.4212 48.4351 48.5028 48.6199 48.7374 48.8521 48.8902 48.8937 48.9780 49.1939 49.3742 49.4212 49.5085 50.0621 51.3152 51.8332 52.1722 53.6949 53.7296 54.2991 54.7645 55.6194 67.7398 68.3386 68.6280 68.9863 69.4683 70.1090 70.5858 73.4753 74.0728 74.3515 74.4865 74.5956 75.1453 75.4406 686.9066 688.9364 691.5090 693.9394 694.5078 695.4933 696.3772 -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 -0.933121 0.451639 0.445373 0.472468 -0.913898 0.459765 -0.898613 0.468025 0.460059 0.468022 -0.895589 0.470366 -0.913245 0.457442 0.461257 -0.914917 0.458883 0.454964 -0.946934 0.442608 0.445445 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 8.9331 0.5484 0.5546 0.5275 8.9139 0.5402 8.8986 0.5320 0.5399 0.5320 8.8956 0.5296 8.9132 0.5426 0.5387 8.9149 0.5411 0.5450 8.9469 0.5574 0.5546 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 -0.9331 0.4516 0.4454 0.4725 -0.9139 0.4598 -0.8986 0.4680 0.4601 0.4680 -0.8956 0.4704 -0.9132 0.4574 0.4613 -0.9149 0.4589 0.4550 -0.9469 0.4426 0.4454 1.6085 0.8254 0.8144 0.7624 1.6311 0.7731 1.6737 0.8022 0.8155 0.7665 1.6949 0.8035 1.6249 0.7752 0.8105 1.6200 0.8139 0.7778 1.5905 0.8294 0.8290 1.6085 0.8254 0.8144 0.7624 1.6311 0.7731 1.6737 0.8022 0.8155 0.7665 1.6949 0.8035 1.6249 0.7752 0.8105 1.6200 0.8139 0.7778 1.5905 0.8294 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6636 0.7325 0.1667 0.1642 0.7603 0.7741 0.6498 0.1756 0.6595 0.7644 0.1366 0.1378 0.6233 0.1345 0.7766 0.6749 0.1448 0.6757 0.7780 0.1379 0.6931 0.6850 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 20 15 16 15 17 15 19 18 19 18 20 -0.007507929 -533.957847314266 -0.03146 -0.01829 -0.04975 -0.69968 -0.09433 -0.79401 -3.71305 -0.47228 -4.18533 4.26027 10.82876 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:-1.5205,1.2777,.7746;-.7256,.9846,1.2772;-1.8029,.4687,.3247;.8225,-.1791,-2.8328;-.425,2.3846,-1.4405;-1.1551,2.4995,-2.057;-1.4663,-1.3345,-.6459;-.7409,-.9583,-1.1872;-.8515,2.0767,-.6052;-1.9902,-1.8732,-1.2465;.6046,-.0432,-1.9051;.2551,.8808,-1.8356;2.5491,.1008,.037;2.9487,.9672,-.0858;1.9229,.0123,-.7099;-.2354,-2.3767,1.5794;-.7033,-2.0912,.7678;.5992,-2.7303,1.2569;.6582,.2486,2.0743;.3372,-.673,2.0344;1.3578,.2676,1.3896; 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 392.4463873658 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 3.356e-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 0.012 sec Total time needed 0.017 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:-1.5205,1.2777,.7746;-.7256,.9846,1.2772;-1.8029,.4687,.3247;.8225,-.1791,-2.8328;-.425,2.3846,-1.4405;-1.1551,2.4995,-2.057;-1.4663,-1.3345,-.6459;-.7409,-.9583,-1.1872;-.8515,2.0767,-.6052;-1.9902,-1.8732,-1.2465;.6046,-.0432,-1.9051;.2551,.8808,-1.8356;2.5491,.1008,.037;2.9487,.9672,-.0858;1.9229,.0123,-.7099;-.2354,-2.3767,1.5794;-.7033,-2.0912,.7678;.5992,-2.7303,1.2569;.6582,.2486,2.0743;.3372,-.673,2.0344;1.3578,.2676,1.3896; 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 823.3568 GEPOL Surface-area 665.3337 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00898125 392.44638737 -926.45536861 -1517.80862868 591.35326006 -0.06944246 -1064.67654757 530.66756632 2.00629663 34.999965626899 34.999965626899 69.999931253799 -35.078034906578 -3.126027543781 -38.204062450359 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 -530.4102 -530.2799 -530.0940 -530.0282 -529.9907 -529.9030 -529.7121 -30.5956 -30.2270 -30.1004 -30.0655 -29.8256 -29.6541 -29.3729 -16.4065 -16.0707 -15.8454 -15.8005 -15.7672 -15.5885 -15.4767 -13.1429 -12.8787 -12.5464 -12.2606 -12.1608 -12.0417 -11.5711 -10.2585 -10.1259 -10.0375 -9.9357 -9.8797 -9.7985 -9.6588 2.8911 4.3355 4.5175 4.9581 5.3283 5.9224 7.0845 7.8416 8.1095 8.6824 9.1154 9.1652 9.6318 9.7609 22.0543 22.8456 23.1452 23.2829 23.9611 24.1586 24.7082 25.2625 25.3870 25.7142 26.3429 26.6080 26.8361 27.4058 27.6296 27.9215 28.4527 28.5943 29.3222 29.7149 30.8319 30.9916 31.3293 31.5975 32.0208 32.3753 32.6529 33.2073 33.4417 34.3303 35.0834 35.6389 37.5001 38.2519 40.2947 46.4687 47.6597 48.0832 48.1485 48.2677 48.3660 48.4210 48.4346 48.5041 48.6205 48.7410 48.8494 48.8892 48.8958 48.9769 49.1944 49.3729 49.4301 49.4984 50.0595 51.3089 51.8450 52.1529 53.6987 53.7250 54.2927 54.7633 55.6221 67.7384 68.3389 68.6061 68.9764 69.4704 70.1157 70.6034 73.4823 74.0738 74.3484 74.5066 74.5699 75.1473 75.4266 686.9079 688.9314 691.5037 693.9471 694.4970 695.5025 696.3818 -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 -0.932988 0.451572 0.445425 0.472435 -0.913856 0.459776 -0.898640 0.467959 0.460094 0.468006 -0.895623 0.470276 -0.913121 0.457477 0.461231 -0.914950 0.458906 0.455014 -0.947102 0.442838 0.445270 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 8.9330 0.5484 0.5546 0.5276 8.9139 0.5402 8.8986 0.5320 0.5399 0.5320 8.8956 0.5297 8.9131 0.5425 0.5388 8.9150 0.5411 0.5450 8.9471 0.5572 0.5547 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 -0.9330 0.4516 0.4454 0.4724 -0.9139 0.4598 -0.8986 0.4680 0.4601 0.4680 -0.8956 0.4703 -0.9131 0.4575 0.4612 -0.9150 0.4589 0.4550 -0.9471 0.4428 0.4453 1.6086 0.8255 0.8142 0.7624 1.6312 0.7731 1.6735 0.8022 0.8155 0.7665 1.6949 0.8036 1.6252 0.7752 0.8105 1.6199 0.8139 0.7777 1.5903 0.8293 0.8292 1.6086 0.8255 0.8142 0.7624 1.6312 0.7731 1.6735 0.8022 0.8155 0.7665 1.6949 0.8036 1.6252 0.7752 0.8105 1.6199 0.8139 0.7777 1.5903 0.8293 0.8292 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6634 0.7328 0.1665 0.1645 0.7603 0.7741 0.6498 0.1756 0.6596 0.7645 0.1369 0.1377 0.6234 0.1343 0.7765 0.6751 0.1449 0.6754 0.7780 0.1381 0.6927 0.6851 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 20 15 16 15 17 15 19 18 19 18 20 -0.007507792 -533.957860055549 -0.04641 -0.01938 -0.06580 -0.71779 -0.09475 -0.81254 -3.70976 -0.47173 -4.18149 4.26021 10.82860 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:-1.5205,1.2777,.7746;-.7256,.9846,1.2772;-1.8029,.4687,.3247;.8225,-.1791,-2.8328;-.425,2.3846,-1.4405;-1.1551,2.4995,-2.057;-1.4663,-1.3345,-.6459;-.7409,-.9583,-1.1872;-.8515,2.0767,-.6052;-1.9902,-1.8732,-1.2465;.6046,-.0432,-1.9051;.2551,.8808,-1.8356;2.5491,.1008,.037;2.9487,.9672,-.0858;1.9229,.0123,-.7099;-.2354,-2.3767,1.5794;-.7033,-2.0912,.7678;.5992,-2.7303,1.2569;.6582,.2486,2.0743;.3372,-.673,2.0344;1.3578,.2676,1.3896; 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 392.4463873658 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 3.356e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.5205,1.2777,.7746;-.7256,.9846,1.2772;-1.8029,.4687,.3247;.8225,-.1791,-2.8328;-.425,2.3846,-1.4405;-1.1551,2.4995,-2.057;-1.4663,-1.3345,-.6459;-.7409,-.9583,-1.1872;-.8515,2.0767,-.6052;-1.9902,-1.8732,-1.2465;.6046,-.0432,-1.9051;.2551,.8808,-1.8356;2.5491,.1008,.037;2.9487,.9672,-.0858;1.9229,.0123,-.7099;-.2354,-2.3767,1.5794;-.7033,-2.0912,.7678;.5992,-2.7303,1.2569;.6582,.2486,2.0743;.3372,-.673,2.0344;1.3578,.2676,1.3896; 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 823.3568 GEPOL Surface-area 665.3337 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00898381 392.44638737 -926.45537117 -1517.80867152 591.35330034 -0.06944232 -1064.67669808 530.66771427 2.00629635 34.999965625905 34.999965625905 69.999931251811 -35.078038967747 -3.126027634699 -38.204066602446 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 -530.4101 -530.2806 -530.0939 -530.0297 -529.9888 -529.9038 -529.7122 -30.5956 -30.2268 -30.1006 -30.0659 -29.8252 -29.6543 -29.3729 -16.4065 -16.0707 -15.8459 -15.7998 -15.7673 -15.5887 -15.4767 -13.1429 -12.8787 -12.5464 -12.2607 -12.1607 -12.0416 -11.5712 -10.2586 -10.1260 -10.0375 -9.9361 -9.8792 -9.7989 -9.6586 2.8911 4.3355 4.5173 4.9581 5.3284 5.9224 7.0846 7.8416 8.1096 8.6825 9.1154 9.1653 9.6317 9.7610 22.0544 22.8456 23.1453 23.2831 23.9611 24.1586 24.7083 25.2623 25.3871 25.7142 26.3429 26.6081 26.8362 27.4057 27.6297 27.9214 28.4524 28.5944 29.3223 29.7147 30.8317 30.9917 31.3295 31.5974 32.0208 32.3752 32.6529 33.2075 33.4414 34.3303 35.0835 35.6390 37.5000 38.2519 40.2948 46.4688 47.6595 48.0833 48.1486 48.2677 48.3658 48.4209 48.4347 48.5041 48.6203 48.7408 48.8493 48.8896 48.8956 48.9770 49.1944 49.3729 49.4300 49.4986 50.0595 51.3088 51.8451 52.1528 53.6986 53.7250 54.2925 54.7632 55.6222 67.7383 68.3390 68.6060 68.9764 69.4703 70.1157 70.6035 73.4823 74.0739 74.3485 74.5064 74.5700 75.1474 75.4265 686.9079 688.9311 691.5038 693.9472 694.4965 695.5026 696.3816 -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 -0.932991 0.451567 0.445433 0.472429 -0.913852 0.459775 -0.898658 0.467965 0.460101 0.468007 -0.895619 0.470272 -0.913129 0.457466 0.461256 -0.914930 0.458883 0.455016 -0.947108 0.442843 0.445276 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 8.9330 0.5484 0.5546 0.5276 8.9139 0.5402 8.8987 0.5320 0.5399 0.5320 8.8956 0.5297 8.9131 0.5425 0.5387 8.9149 0.5411 0.5450 8.9471 0.5572 0.5547 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 -0.9330 0.4516 0.4454 0.4724 -0.9139 0.4598 -0.8987 0.4680 0.4601 0.4680 -0.8956 0.4703 -0.9131 0.4575 0.4613 -0.9149 0.4589 0.4550 -0.9471 0.4428 0.4453 1.6086 0.8255 0.8142 0.7624 1.6312 0.7731 1.6735 0.8022 0.8155 0.7665 1.6949 0.8036 1.6252 0.7752 0.8105 1.6199 0.8139 0.7777 1.5903 0.8293 0.8292 1.6086 0.8255 0.8142 0.7624 1.6312 0.7731 1.6735 0.8022 0.8155 0.7665 1.6949 0.8036 1.6252 0.7752 0.8105 1.6199 0.8139 0.7777 1.5903 0.8293 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6634 0.7329 0.1665 0.1645 0.7603 0.7741 0.6498 0.1756 0.6596 0.7645 0.1369 0.1377 0.6234 0.1343 0.7765 0.6751 0.1449 0.6754 0.7780 0.1381 0.6927 0.6851 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 20 15 16 15 17 15 19 18 19 18 20 -0.007507792 -533.957862616126 -0.04641 -0.01929 -0.06570 -0.71779 -0.09477 -0.81256 -3.70976 -0.47174 -4.18150 4.26023 10.82864