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:-.5465,.1288,-1.9461;-.5377,-.0286,-2.8954;-.1219,-.6594,-1.5403;2.3225,.4606,-.1129;-1.2204,-1.0846,1.4552;-1.9005,-.7458,.8377;-2.8657,.1512,-.441;-2.114,.1643,-1.0672;-.5529,-1.4744,.8631;-2.8332,1.0178,-.0189;2.8132,-.3815,.0476;2.898,-.4302,1.0052;.6512,-1.8585,-.5174;1.5072,-1.4091,-.3071;.8783,-2.7024,-.9201;1.2408,1.7797,-.3953;.7236,1.7107,.4387;.6649,1.3582,-1.0548;-.2283,1.4224,1.8766;-.5504,.4961,1.7744;.3501,1.4041,2.6491; 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 394.7737620323 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 3.352e-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:-.5465,.1288,-1.9461;-.5377,-.0286,-2.8954;-.1219,-.6594,-1.5403;2.3225,.4606,-.1129;-1.2204,-1.0846,1.4552;-1.9005,-.7458,.8377;-2.8657,.1512,-.441;-2.114,.1643,-1.0672;-.5529,-1.4744,.8631;-2.8332,1.0178,-.0189;2.8132,-.3815,.0476;2.898,-.4302,1.0052;.6512,-1.8585,-.5174;1.5072,-1.4091,-.3071;.8783,-2.7024,-.9201;1.2408,1.7797,-.3953;.7236,1.7107,.4387;.6649,1.3582,-1.0548;-.2283,1.4224,1.8766;-.5504,.4961,1.7744;.3501,1.4041,2.6491; 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 818.1878 GEPOL Surface-area 663.8949 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030068 394.77376203 -928.78406271 -1522.20805518 593.42399247 -0.06291349 -1064.66017763 530.64987695 2.00633266 34.999955715693 34.999955715693 69.999911431386 -35.075785723647 -3.126763023184 -38.202548746831 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 -530.3367 -530.3160 -530.0852 -530.0593 -530.0042 -529.8538 -529.8113 -30.5725 -30.2196 -30.1250 -30.0097 -29.8943 -29.5239 -29.4488 -16.3863 -16.0583 -15.8589 -15.7946 -15.7457 -15.5979 -15.5407 -13.2586 -12.9358 -12.6757 -12.2038 -12.0073 -11.9507 -11.4871 -10.2583 -10.1416 -10.0244 -9.9708 -9.9214 -9.7773 -9.7004 2.8593 4.3661 4.3976 5.0027 5.4372 6.4696 6.5119 7.9803 8.3428 8.8596 8.9387 9.2271 9.5809 9.7892 22.4369 22.7457 22.8859 23.5356 23.7223 24.2901 24.8068 25.0819 25.2390 25.9518 26.1792 26.4793 27.0247 27.1416 27.8518 28.0029 28.4280 28.5649 29.0197 29.9811 30.5384 30.9915 31.3324 31.7481 32.2595 32.4801 32.8325 33.4653 33.5882 34.5646 35.0538 36.1175 37.5878 38.7692 39.0525 46.8384 47.3522 48.1256 48.2259 48.3302 48.3602 48.4528 48.4810 48.5696 48.6190 48.6846 48.8138 48.8664 48.9561 49.0439 49.1671 49.4279 49.5248 49.5456 50.0032 51.1102 51.9255 53.2959 53.6072 53.8262 54.1782 54.9764 55.2290 67.9747 68.4211 68.8564 69.3036 69.4287 69.8531 70.4362 73.4635 74.0199 74.2301 74.5072 74.8440 75.2018 75.4444 686.8323 689.0395 691.9146 693.5505 694.9913 695.5548 696.4718 -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 -0.895635 0.469269 0.470006 0.457319 -0.938893 0.446667 -0.911752 0.458597 0.453214 0.456549 -0.914130 0.458962 -0.899686 0.468802 0.470846 -0.942216 0.452085 0.446891 -0.918378 0.453397 0.458088 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 8.8956 0.5307 0.5300 0.5427 8.9389 0.5533 8.9118 0.5414 0.5468 0.5435 8.9141 0.5410 8.8997 0.5312 0.5292 8.9422 0.5479 0.5531 8.9184 0.5466 0.5419 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 -0.8956 0.4693 0.4700 0.4573 -0.9389 0.4467 -0.9118 0.4586 0.4532 0.4565 -0.9141 0.4590 -0.8997 0.4688 0.4708 -0.9422 0.4521 0.4469 -0.9184 0.4534 0.4581 1.6865 0.7655 0.8005 0.8197 1.6038 0.8251 1.6264 0.8136 0.8152 0.7767 1.6296 0.7739 1.6844 0.8054 0.7639 1.6001 0.8232 0.8189 1.6166 0.8240 0.7746 1.6865 0.7655 0.8005 0.8197 1.6038 0.8251 1.6264 0.8136 0.8152 0.7767 1.6296 0.7739 1.6844 0.8054 0.7639 1.6001 0.8232 0.8189 1.6166 0.8240 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7635 0.6484 0.1332 0.1066 0.1457 0.6485 0.1714 0.6864 0.7033 0.1682 0.1415 0.6793 0.7762 0.1114 0.7744 0.1743 0.6285 0.7614 0.6685 0.7136 0.1548 0.6533 0.7754 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007650301 -533.958126400101 0.87036 0.05395 0.92431 -0.95977 -0.18645 -1.14622 -0.42266 -0.22203 -0.64469 1.60742 4.08573 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:-.5466,.1262,-1.9464;-.536,-.031,-2.8956;-.1217,-.6614,-1.5401;2.3216,.4627,-.1127;-1.22,-1.085,1.4571;-1.9012,-.7459,.8423;-2.864,.1502,-.4431;-2.1143,.1703,-1.0716;-.5546,-1.4752,.8634;-2.8433,1.0192,-.0293;2.8132,-.3788,.0471;2.8974,-.4286,1.0046;.6515,-1.8592,-.5156;1.5075,-1.4085,-.3091;.8782,-2.7037,-.9172;1.2384,1.7827,-.395;.7246,1.7102,.4406;.6627,1.3593,-1.0534;-.2263,1.4232,1.8842;-.5504,.4994,1.7762;.3618,1.3931,2.6451; 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 394.6511393940 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 3.357e-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 0.026 sec Total time needed 0.031 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:-.5466,.1262,-1.9464;-.536,-.031,-2.8956;-.1217,-.6614,-1.5401;2.3216,.4627,-.1127;-1.22,-1.085,1.4571;-1.9012,-.7459,.8423;-2.864,.1502,-.4431;-2.1143,.1703,-1.0716;-.5546,-1.4752,.8634;-2.8433,1.0192,-.0293;2.8132,-.3788,.0471;2.8974,-.4286,1.0046;.6515,-1.8592,-.5156;1.5075,-1.4085,-.3091;.8782,-2.7037,-.9172;1.2384,1.7827,-.395;.7246,1.7102,.4406;.6627,1.3593,-1.0534;-.2263,1.4232,1.8842;-.5504,.4994,1.7762;.3618,1.3931,2.6451; 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 1540 GEPOL Volume 818.3303 GEPOL Surface-area 664.0801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01021913 394.65113939 -928.66135853 -1521.95542540 593.29406687 -0.06299459 -1064.67451723 530.66429810 2.00630516 34.999958448660 34.999958448660 69.999916897319 -35.077595064283 -3.126777487983 -38.204372552266 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 -530.3353 -530.3178 -530.0856 -530.0488 -530.0003 -529.8539 -529.8184 -30.5744 -30.2218 -30.1399 -30.0125 -29.9029 -29.5309 -29.4627 -16.3874 -16.0584 -15.8710 -15.7966 -15.7510 -15.6028 -15.5480 -13.2586 -12.9341 -12.6749 -12.2023 -12.0165 -11.9602 -11.4901 -10.2593 -10.1428 -10.0253 -9.9714 -9.9263 -9.7779 -9.7068 2.8608 4.3678 4.4068 5.0020 5.4529 6.4632 6.5176 7.9904 8.3409 8.8552 8.9356 9.2284 9.5723 9.7778 22.4434 22.7597 22.8866 23.5395 23.7138 24.2905 24.8106 25.0856 25.2534 25.9714 26.1911 26.4919 27.0358 27.1652 27.8463 28.0024 28.4220 28.5681 29.0246 29.9835 30.5258 30.9724 31.3411 31.7242 32.2572 32.4712 32.8244 33.4716 33.5723 34.5599 35.0589 36.0971 37.5907 38.7730 39.0529 46.8348 47.3442 48.1287 48.2264 48.3219 48.3524 48.4506 48.4798 48.5591 48.6170 48.6821 48.8044 48.8636 48.9545 49.0413 49.1645 49.4191 49.5135 49.5430 50.0035 51.1222 51.9099 53.3037 53.6116 53.8309 54.1804 54.9804 55.2429 68.0185 68.4276 68.8725 69.3082 69.4188 69.8842 70.4381 73.4509 74.0688 74.2048 74.5290 74.8473 75.1956 75.3954 686.8308 689.0437 691.9071 693.5456 694.9836 695.5289 696.4498 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 -0.895619 0.469267 0.469988 0.457220 -0.939017 0.446846 -0.912045 0.458645 0.453182 0.456437 -0.914021 0.458980 -0.899561 0.468781 0.470881 -0.941899 0.451959 0.446915 -0.918187 0.453224 0.458024 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 8.8956 0.5307 0.5300 0.5428 8.9390 0.5532 8.9120 0.5414 0.5468 0.5436 8.9140 0.5410 8.8996 0.5312 0.5291 8.9419 0.5480 0.5531 8.9182 0.5468 0.5420 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 -0.8956 0.4693 0.4700 0.4572 -0.9390 0.4468 -0.9120 0.4586 0.4532 0.4564 -0.9140 0.4590 -0.8996 0.4688 0.4709 -0.9419 0.4520 0.4469 -0.9182 0.4532 0.4580 1.6865 0.7655 0.8005 0.8198 1.6036 0.8249 1.6258 0.8135 0.8153 0.7767 1.6297 0.7738 1.6845 0.8054 0.7638 1.6004 0.8232 0.8189 1.6168 0.8243 0.7745 1.6865 0.7655 0.8005 0.8198 1.6036 0.8249 1.6258 0.8135 0.8153 0.7767 1.6297 0.7738 1.6845 0.8054 0.7638 1.6004 0.8232 0.8189 1.6168 0.8243 0.7745 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7635 0.6484 0.1332 0.1064 0.1456 0.6489 0.1711 0.6870 0.7035 0.1677 0.1407 0.6793 0.7764 0.1114 0.7744 0.1740 0.6288 0.7613 0.6691 0.7138 0.1543 0.6542 0.7756 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007644514 -533.958152016688 0.86581 0.05702 0.92283 -0.96452 -0.18686 -1.15138 -0.44403 -0.22277 -0.66679 1.61923 4.11575 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:-.5472,.1241,-1.9465;-.5347,-.0335,-2.8956;-.1225,-.6631,-1.5393;2.3218,.4655,-.1151;-1.2247,-1.0864,1.4574;-1.9013,-.7455,.8397;-2.8705,.1538,-.4523;-2.1154,.1649,-1.0746;-.5553,-1.4749,.8674;-2.8467,1.0235,-.0429;2.8131,-.3756,.0451;2.8987,-.424,1.0024;.6506,-1.8599,-.5139;1.5056,-1.4097,-.3035;.8788,-2.7046,-.914;1.2354,1.786,-.3947;.7215,1.7149,.4404;.6596,1.3633,-1.0531;-.2186,1.4202,1.8941;-.5474,.4996,1.7847;.3776,1.3805,2.6459; 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 394.3516050531 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 3.368e-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 0.004 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" 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:-.5472,.1241,-1.9465;-.5347,-.0335,-2.8956;-.1225,-.6631,-1.5393;2.3218,.4655,-.1151;-1.2247,-1.0864,1.4574;-1.9013,-.7455,.8397;-2.8705,.1538,-.4523;-2.1154,.1649,-1.0746;-.5553,-1.4749,.8674;-2.8467,1.0235,-.0429;2.8131,-.3756,.0451;2.8987,-.424,1.0024;.6506,-1.8599,-.5139;1.5056,-1.4097,-.3035;.8788,-2.7046,-.914;1.2354,1.786,-.3947;.7215,1.7149,.4404;.6596,1.3633,-1.0531;-.2186,1.4202,1.8941;-.5474,.4996,1.7847;.3776,1.3805,2.6459; 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 1544 GEPOL Volume 818.6267 GEPOL Surface-area 664.4764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01006382 394.35160505 -928.36166888 -1521.33812911 592.97646023 -0.06313746 -1064.68135949 530.67129567 2.00629159 34.999962870792 34.999962870792 69.999925741584 -35.078511733938 -3.126627869291 -38.205139603229 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 -530.3347 -530.3200 -530.0851 -530.0362 -529.9986 -529.8584 -529.8224 -30.5748 -30.2212 -30.1496 -30.0148 -29.9064 -29.5392 -29.4749 -16.3865 -16.0595 -15.8724 -15.8003 -15.7544 -15.6077 -15.5560 -13.2566 -12.9310 -12.6756 -12.2038 -12.0166 -11.9630 -11.4938 -10.2603 -10.1425 -10.0270 -9.9701 -9.9341 -9.7837 -9.7089 2.8577 4.3648 4.4134 4.9997 5.4652 6.4529 6.5113 7.9917 8.3355 8.8462 8.9271 9.2210 9.5653 9.7597 22.4484 22.7686 22.9097 23.5457 23.7219 24.2871 24.8119 25.0929 25.2847 25.9849 26.2026 26.4997 27.0387 27.1778 27.8495 27.9921 28.4226 28.5582 29.0175 29.9726 30.5003 30.9449 31.3354 31.6933 32.2585 32.4518 32.8063 33.4692 33.5641 34.5692 35.0508 36.0836 37.5860 38.7785 39.0648 46.8249 47.3401 48.1243 48.2236 48.3151 48.3491 48.4512 48.4742 48.5542 48.6128 48.6791 48.8011 48.8654 48.9536 49.0325 49.1604 49.4232 49.5234 49.5345 50.0009 51.1123 51.9015 53.2990 53.6223 53.8443 54.1882 55.0028 55.2509 68.0666 68.4183 68.8456 69.2976 69.3908 69.8817 70.4103 73.4546 74.0358 74.2015 74.5273 74.8475 75.1862 75.3466 686.8204 689.0365 691.9028 693.5357 694.9625 695.4770 696.4117 -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 -0.895636 0.469254 0.470015 0.457116 -0.938452 0.446348 -0.912537 0.458438 0.453184 0.456253 -0.913942 0.458976 -0.899416 0.468722 0.470950 -0.941529 0.451858 0.446989 -0.917654 0.453007 0.458058 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 8.8956 0.5307 0.5300 0.5429 8.9385 0.5537 8.9125 0.5416 0.5468 0.5437 8.9139 0.5410 8.8994 0.5313 0.5290 8.9415 0.5481 0.5530 8.9177 0.5470 0.5419 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 -0.8956 0.4693 0.4700 0.4571 -0.9385 0.4463 -0.9125 0.4584 0.4532 0.4563 -0.9139 0.4590 -0.8994 0.4687 0.4710 -0.9415 0.4519 0.4470 -0.9177 0.4530 0.4581 1.6864 0.7655 0.8005 0.8199 1.6037 0.8254 1.6246 0.8137 0.8152 0.7768 1.6297 0.7738 1.6847 0.8054 0.7638 1.6007 0.8233 0.8188 1.6173 0.8245 0.7744 1.6864 0.7655 0.8005 0.8199 1.6037 0.8254 1.6246 0.8137 0.8152 0.7768 1.6297 0.7738 1.6847 0.8054 0.7638 1.6007 0.8233 0.8188 1.6173 0.8245 0.7744 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7635 0.6485 0.1335 0.1061 0.1456 0.6496 0.1706 0.6885 0.7037 0.1664 0.1396 0.6792 0.7768 0.1111 0.7744 0.1735 0.6294 0.7613 0.6700 0.7140 0.1535 0.6559 0.7757 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007634037 -533.958175879393 0.88566 0.06350 0.94915 -0.97179 -0.18611 -1.15790 -0.44647 -0.22047 -0.66693 1.63903 4.16609 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:-.5469,.1213,-1.9469;-.5329,-.0375,-2.8959;-.1228,-.6654,-1.5381;2.3211,.4687,-.116;-1.2279,-1.0867,1.4588;-1.9039,-.744,.8424;-2.8731,.1535,-.4612;-2.1163,.1664,-1.0814;-.5597,-1.4761,.8682;-2.8563,1.0253,-.0559;2.8134,-.3716,.0437;2.8991,-.4202,1.001;.6505,-1.8607,-.5101;1.5055,-1.4088,-.3049;.8783,-2.7059,-.9097;1.2319,1.7903,-.3951;.7218,1.7176,.4417;.6556,1.3655,-1.0515;-.211,1.4182,1.904;-.5426,.4998,1.7903;.3945,1.369,2.6483; 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 394.0670349618 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 3.377e-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:-.5469,.1213,-1.9469;-.5329,-.0375,-2.8959;-.1228,-.6654,-1.5381;2.3211,.4687,-.116;-1.2279,-1.0867,1.4588;-1.9039,-.744,.8424;-2.8731,.1535,-.4612;-2.1163,.1664,-1.0814;-.5597,-1.4761,.8682;-2.8563,1.0253,-.0559;2.8134,-.3716,.0437;2.8991,-.4202,1.001;.6505,-1.8607,-.5101;1.5055,-1.4088,-.3049;.8783,-2.7059,-.9097;1.2319,1.7903,-.3951;.7218,1.7176,.4417;.6556,1.3655,-1.0515;-.211,1.4182,1.904;-.5426,.4998,1.7903;.3945,1.369,2.6483; 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 1544 GEPOL Volume 819.0494 GEPOL Surface-area 664.8858 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00995221 394.06703496 -928.07698717 -1520.76532133 592.68833416 -0.06330111 -1064.67949920 530.66954699 2.00629470 34.999966748310 34.999966748310 69.999933496620 -35.078338490994 -3.126437479294 -38.204775970287 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 -530.3358 -530.3223 -530.0866 -530.0262 -529.9970 -529.8585 -529.8247 -30.5744 -30.2190 -30.1479 -30.0154 -29.9024 -29.5421 -29.4804 -16.3869 -16.0576 -15.8660 -15.8002 -15.7504 -15.6104 -15.5597 -13.2529 -12.9259 -12.6727 -12.2032 -12.0167 -11.9641 -11.4949 -10.2619 -10.1434 -10.0283 -9.9659 -9.9343 -9.7847 -9.7125 2.8546 4.3572 4.4154 4.9959 5.4654 6.4439 6.5045 7.9941 8.3283 8.8390 8.9160 9.2169 9.5539 9.7444 22.4565 22.7830 22.9187 23.5510 23.7204 24.2871 24.8170 25.0963 25.3092 25.9897 26.2080 26.5053 27.0432 27.1754 27.8450 27.9934 28.4134 28.5569 29.0104 29.9726 30.4800 30.9174 31.3390 31.6611 32.2598 32.4239 32.7892 33.4601 33.5452 34.5524 35.0434 36.0565 37.5754 38.7910 39.0683 46.8169 47.3297 48.1280 48.2244 48.3124 48.3465 48.4535 48.4759 48.5520 48.6116 48.6794 48.8048 48.8687 48.9570 49.0296 49.1575 49.4219 49.5248 49.5332 50.0018 51.1121 51.8904 53.3067 53.6270 53.8516 54.1956 55.0204 55.2650 68.0841 68.4003 68.8080 69.2794 69.3659 69.8567 70.4025 73.4467 74.0560 74.1653 74.4984 74.8165 75.1657 75.3081 686.8116 689.0291 691.8859 693.5316 694.9472 695.4302 696.3809 -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 -0.895569 0.469286 0.469994 0.456963 -0.938175 0.446074 -0.913001 0.458344 0.453198 0.456125 -0.913779 0.458986 -0.899216 0.468658 0.470984 -0.941179 0.451653 0.447006 -0.917187 0.452773 0.458063 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 8.8956 0.5307 0.5300 0.5430 8.9382 0.5539 8.9130 0.5417 0.5468 0.5439 8.9138 0.5410 8.8992 0.5313 0.5290 8.9412 0.5483 0.5530 8.9172 0.5472 0.5419 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 -0.8956 0.4693 0.4700 0.4570 -0.9382 0.4461 -0.9130 0.4583 0.4532 0.4561 -0.9138 0.4590 -0.8992 0.4687 0.4710 -0.9412 0.4517 0.4470 -0.9172 0.4528 0.4581 1.6864 0.7654 0.8005 0.8200 1.6036 0.8255 1.6235 0.8138 0.8152 0.7768 1.6297 0.7738 1.6849 0.8055 0.7637 1.6009 0.8234 0.8188 1.6178 0.8247 0.7744 1.6864 0.7654 0.8005 0.8200 1.6036 0.8255 1.6235 0.8138 0.8152 0.7768 1.6297 0.7738 1.6849 0.8055 0.7637 1.6009 0.8234 0.8188 1.6178 0.8247 0.7744 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7635 0.6486 0.1336 0.1058 0.1455 0.6502 0.1701 0.6898 0.7039 0.1653 0.1385 0.6792 0.7770 0.1109 0.7744 0.1730 0.6299 0.7613 0.6707 0.7142 0.1529 0.6573 0.7757 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007623112 -533.958201966732 0.88836 0.06829 0.95665 -0.97718 -0.18674 -1.16392 -0.45594 -0.22011 -0.67605 1.65134 4.19738 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:-.5471,.115,-1.948;-.5286,-.0455,-2.8966;-.1209,-.6688,-1.5361;2.3185,.4763,-.1205;-1.2376,-1.0855,1.4607;-1.9113,-.7409,.8441;-2.8805,.1525,-.482;-2.1207,.1631,-1.0985;-.5688,-1.4753,.8712;-2.8739,1.0312,-.0885;2.8131,-.3622,.0389;2.9028,-.4082,.996;.6492,-1.8616,-.5025;1.5027,-1.4077,-.2981;.8791,-2.7077,-.899;1.2219,1.8002,-.3959;.7217,1.7209,.4456;.6446,1.3701,-1.0479;-.1902,1.4134,1.9302;-.538,.5025,1.8051;.4423,1.3362,2.6537; 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 393.4028973744 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 3.399e-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:-.5471,.115,-1.948;-.5286,-.0455,-2.8966;-.1209,-.6688,-1.5361;2.3185,.4763,-.1205;-1.2376,-1.0855,1.4607;-1.9113,-.7409,.8441;-2.8805,.1525,-.482;-2.1207,.1631,-1.0985;-.5688,-1.4753,.8712;-2.8739,1.0312,-.0885;2.8131,-.3622,.0389;2.9028,-.4082,.996;.6492,-1.8616,-.5025;1.5027,-1.4077,-.2981;.8791,-2.7077,-.899;1.2219,1.8002,-.3959;.7217,1.7209,.4456;.6446,1.3701,-1.0479;-.1902,1.4134,1.9302;-.538,.5025,1.8051;.4423,1.3362,2.6537; 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 1548 GEPOL Volume 820.2136 GEPOL Surface-area 665.9481 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00971050 393.40289737 -927.41260787 -1519.43300425 592.02039638 -0.06376854 -1064.66986853 530.66015803 2.00631205 34.999977007187 34.999977007187 69.999954014374 -35.076879628087 -3.125941779897 -38.202821407984 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 -530.3363 -530.3267 -530.0906 -530.0201 -530.0168 -529.8604 -529.8309 -30.5730 -30.2149 -30.1341 -30.0159 -29.8898 -29.5458 -29.4865 -16.3871 -16.0541 -15.8466 -15.7964 -15.7410 -15.6121 -15.5653 -13.2461 -12.9106 -12.6678 -12.2018 -12.0163 -11.9667 -11.4971 -10.2631 -10.1465 -10.0313 -9.9581 -9.9375 -9.7875 -9.7193 2.8425 4.3272 4.4146 4.9860 5.4582 6.4190 6.4823 7.9904 8.3122 8.8182 8.8920 9.2011 9.5296 9.7028 22.4690 22.8065 22.9425 23.5671 23.7149 24.2860 24.8220 25.1067 25.3532 25.9875 26.2153 26.5076 27.0538 27.1427 27.8373 27.9801 28.3981 28.5453 28.9902 29.9681 30.4334 30.8532 31.3370 31.5850 32.2631 32.3459 32.7581 33.3982 33.5189 34.5277 35.0248 36.0107 37.5713 38.8202 39.0788 46.8050 47.3093 48.1341 48.2243 48.3080 48.3447 48.4579 48.4748 48.5516 48.6096 48.6809 48.8168 48.8759 48.9640 49.0264 49.1518 49.4231 49.5222 49.5361 49.9988 51.1113 51.8649 53.3231 53.6323 53.8657 54.2131 55.0445 55.2906 68.0794 68.3357 68.6971 69.2127 69.3206 69.7733 70.3666 73.4239 74.0709 74.0861 74.3841 74.7566 75.1245 75.2107 686.7895 688.9918 691.8492 693.5207 694.9081 695.3216 696.3157 -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 -0.895464 0.469316 0.469997 0.456536 -0.937363 0.445561 -0.914060 0.458299 0.453130 0.455836 -0.913347 0.459041 -0.898786 0.468538 0.471109 -0.940511 0.451146 0.447051 -0.916614 0.452521 0.458064 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 8.8955 0.5307 0.5300 0.5435 8.9374 0.5544 8.9141 0.5417 0.5469 0.5442 8.9133 0.5410 8.8988 0.5315 0.5289 8.9405 0.5489 0.5529 8.9166 0.5475 0.5419 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 -0.8955 0.4693 0.4700 0.4565 -0.9374 0.4456 -0.9141 0.4583 0.4531 0.4558 -0.9133 0.4590 -0.8988 0.4685 0.4711 -0.9405 0.4511 0.4471 -0.9166 0.4525 0.4581 1.6866 0.7654 0.8005 0.8204 1.6039 0.8258 1.6212 0.8139 0.8152 0.7769 1.6300 0.7738 1.6853 0.8056 0.7636 1.6012 0.8238 0.8187 1.6182 0.8247 0.7745 1.6866 0.7654 0.8005 0.8204 1.6039 0.8258 1.6212 0.8139 0.8152 0.7769 1.6300 0.7738 1.6853 0.8056 0.7636 1.6012 0.8238 0.8187 1.6182 0.8247 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7635 0.6487 0.1340 0.1054 0.1455 0.6517 0.1689 0.6923 0.7043 0.1632 0.1362 0.6790 0.7776 0.1105 0.7743 0.1719 0.6312 0.7612 0.6724 0.7144 0.1515 0.6596 0.7758 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007600092 -533.958233965302 0.90893 0.07776 0.98669 -0.99669 -0.19009 -1.18678 -0.47636 -0.22054 -0.69690 1.69342 4.30434 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:-.5462,.1138,-1.9485;-.5261,-.048,-2.8969;-.1226,-.6704,-1.5346;2.318,.478,-.122;-1.2409,-1.0827,1.4606;-1.9133,-.7372,.843;-2.8825,.1512,-.4877;-2.1204,.1618,-1.1015;-.572,-1.4737,.872;-2.8793,1.0309,-.0965;2.8132,-.3598,.0377;2.904,-.4047,.9948;.649,-1.8613,-.4991;1.5028,-1.4057,-.2999;.8783,-2.7076,-.8952;1.2189,1.8017,-.3958;.7214,1.7215,.4471;.6407,1.3704,-1.0463;-.1831,1.4104,1.9368;-.5349,.5015,1.8084;.4531,1.3274,2.6555; 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 393.3296101346 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 3.400e-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:-.5462,.1138,-1.9485;-.5261,-.048,-2.8969;-.1226,-.6704,-1.5346;2.318,.478,-.122;-1.2409,-1.0827,1.4606;-1.9133,-.7372,.843;-2.8825,.1512,-.4877;-2.1204,.1618,-1.1015;-.572,-1.4737,.872;-2.8793,1.0309,-.0965;2.8132,-.3598,.0377;2.904,-.4047,.9948;.649,-1.8613,-.4991;1.5028,-1.4057,-.2999;.8783,-2.7076,-.8952;1.2189,1.8017,-.3958;.7214,1.7215,.4471;.6407,1.3704,-1.0463;-.1831,1.4104,1.9368;-.5349,.5015,1.8084;.4531,1.3274,2.6555; 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 1548 GEPOL Volume 820.2819 GEPOL Surface-area 665.8874 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00966968 393.32961013 -927.33927981 -1519.27925904 591.93997923 -0.06385300 -1064.66820202 530.65853235 2.00631505 34.999977696377 34.999977696377 69.999955392754 -35.076822162617 -3.125914744333 -38.202736906951 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 -530.3418 -530.3279 -530.0931 -530.0037 -530.0022 -529.8675 -529.8314 -30.5738 -30.2151 -30.1331 -30.0168 -29.8870 -29.5465 -29.4872 -16.3886 -16.0544 -15.8445 -15.7964 -15.7379 -15.6137 -15.5678 -13.2457 -12.9105 -12.6666 -12.2020 -12.0134 -11.9654 -11.4981 -10.2657 -10.1465 -10.0326 -9.9542 -9.9344 -9.7891 -9.7194 2.8420 4.3216 4.4207 4.9853 5.4617 6.4175 6.4837 7.9923 8.3111 8.8168 8.8956 9.2002 9.5261 9.6996 22.4717 22.8105 22.9474 23.5704 23.7142 24.2850 24.8208 25.1051 25.3613 25.9932 26.2205 26.5085 27.0541 27.1408 27.8364 27.9810 28.3961 28.5452 28.9910 29.9655 30.4349 30.8572 31.3471 31.5712 32.2634 32.3416 32.7540 33.3906 33.5298 34.5268 35.0185 36.0072 37.5597 38.8305 39.0845 46.8033 47.3052 48.1342 48.2237 48.3074 48.3458 48.4594 48.4778 48.5508 48.6091 48.6803 48.8187 48.8774 48.9656 49.0265 49.1519 49.4235 49.5206 49.5392 50.0001 51.1118 51.8621 53.3344 53.6274 53.8665 54.2165 55.0524 55.2939 68.0896 68.3382 68.6934 69.2045 69.3221 69.7797 70.3747 73.4284 74.0556 74.0941 74.3988 74.7412 75.1163 75.2036 686.7880 688.9995 691.8534 693.5250 694.9075 695.3143 696.3106 -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 -0.895426 0.469382 0.470019 0.456512 -0.937365 0.445575 -0.913993 0.458276 0.453176 0.455750 -0.913281 0.459055 -0.898808 0.468545 0.471104 -0.940546 0.451060 0.447079 -0.916455 0.452421 0.457922 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 8.8954 0.5306 0.5300 0.5435 8.9374 0.5544 8.9140 0.5417 0.5468 0.5442 8.9133 0.5409 8.8988 0.5315 0.5289 8.9405 0.5489 0.5529 8.9165 0.5476 0.5421 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 -0.8954 0.4694 0.4700 0.4565 -0.9374 0.4456 -0.9140 0.4583 0.4532 0.4558 -0.9133 0.4591 -0.8988 0.4685 0.4711 -0.9405 0.4511 0.4471 -0.9165 0.4524 0.4579 1.6867 0.7653 0.8005 0.8204 1.6039 0.8259 1.6212 0.8139 0.8151 0.7770 1.6301 0.7738 1.6853 0.8056 0.7636 1.6011 0.8239 0.8187 1.6183 0.8248 0.7746 1.6867 0.7653 0.8005 0.8204 1.6039 0.8259 1.6212 0.8139 0.8151 0.7770 1.6301 0.7738 1.6853 0.8056 0.7636 1.6011 0.8239 0.8187 1.6183 0.8248 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7634 0.6487 0.1341 0.1055 0.1454 0.6519 0.1688 0.6923 0.7043 0.1632 0.1362 0.6789 0.7777 0.1104 0.7743 0.1719 0.6312 0.7612 0.6726 0.7143 0.1514 0.6597 0.7759 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007597907 -533.958213293686 0.90983 0.07824 0.98807 -1.00076 -0.19112 -1.19187 -0.48268 -0.22135 -0.70403 1.70074 4.32294 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:-.5453,.1154,-1.9489;-.5252,-.0465,-2.8973;-.123,-.6693,-1.5346;2.3184,.4766,-.1222;-1.241,-1.0762,1.4587;-1.9141,-.731,.8402;-2.8809,.1477,-.484;-2.1195,.1609,-1.0987;-.5734,-1.469,.8695;-2.8756,1.0251,-.0889;2.8134,-.3617,.0376;2.9048,-.4059,.9947;.6488,-1.859,-.4983;1.5035,-1.4035,-.3007;.8773,-2.7052,-.8951;1.2191,1.7974,-.3951;.7208,1.7186,.4477;.6403,1.3667,-1.0456;-.182,1.4069,1.9316;-.53,.496,1.8051;.4417,1.3337,2.6566; 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 393.7264160609 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 3.388e-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:-.5453,.1154,-1.9489;-.5252,-.0465,-2.8973;-.123,-.6693,-1.5346;2.3184,.4766,-.1222;-1.241,-1.0762,1.4587;-1.9141,-.731,.8402;-2.8809,.1477,-.484;-2.1195,.1609,-1.0987;-.5734,-1.469,.8695;-2.8756,1.0251,-.0889;2.8134,-.3617,.0376;2.9048,-.4059,.9947;.6488,-1.859,-.4983;1.5035,-1.4035,-.3007;.8773,-2.7052,-.8951;1.2191,1.7974,-.3951;.7208,1.7186,.4477;.6403,1.3667,-1.0456;-.182,1.4069,1.9316;-.53,.496,1.8051;.4417,1.3337,2.6566; 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 1547 GEPOL Volume 819.4671 GEPOL Surface-area 664.9917 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00988626 393.72641606 -927.73630232 -1520.07424385 592.33794154 -0.06364142 -1064.68144996 530.67156371 2.00629075 34.999970910689 34.999970910689 69.999941821378 -35.078480987289 -3.126309269503 -38.204790256792 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 -530.3394 -530.3249 -530.0908 -530.0242 -529.9955 -529.8611 -529.8225 -30.5755 -30.2191 -30.1486 -30.0147 -29.9002 -29.5436 -29.4844 -16.3889 -16.0562 -15.8636 -15.7990 -15.7473 -15.6151 -15.5675 -13.2491 -12.9218 -12.6713 -12.2041 -12.0134 -11.9630 -11.4982 -10.2650 -10.1457 -10.0316 -9.9606 -9.9358 -9.7885 -9.7140 2.8519 4.3338 4.4322 4.9915 5.4706 6.4353 6.5043 8.0009 8.3218 8.8323 8.9237 9.2134 9.5405 9.7270 22.4647 22.7982 22.9363 23.5684 23.7104 24.2827 24.8201 25.0966 25.3384 26.0011 26.2213 26.5060 27.0512 27.1547 27.8414 27.9902 28.3998 28.5474 29.0060 29.9701 30.4758 30.9102 31.3610 31.6067 32.2641 32.3857 32.7776 33.4230 33.5569 34.5455 35.0206 36.0375 37.5480 38.8365 39.0860 46.8116 47.3150 48.1278 48.2242 48.3101 48.3494 48.4550 48.4798 48.5502 48.6093 48.6766 48.8056 48.8754 48.9639 49.0297 49.1581 49.4210 49.5185 49.5358 50.0010 51.1060 51.8794 53.3366 53.6156 53.8599 54.2104 55.0378 55.2766 68.0973 68.3848 68.7742 69.2619 69.3592 69.8713 70.4067 73.4400 74.0627 74.1206 74.5293 74.7629 75.1413 75.2706 686.8023 689.0279 691.8744 693.5389 694.9367 695.3894 696.3551 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 -0.895393 0.469422 0.470084 0.456613 -0.937635 0.445822 -0.913506 0.458434 0.453240 0.456041 -0.913314 0.459041 -0.898954 0.468549 0.471030 -0.941104 0.451368 0.447043 -0.917461 0.452970 0.457709 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 8.8954 0.5306 0.5299 0.5434 8.9376 0.5542 8.9135 0.5416 0.5468 0.5440 8.9133 0.5410 8.8990 0.5315 0.5290 8.9411 0.5486 0.5530 8.9175 0.5470 0.5423 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 -0.8954 0.4694 0.4701 0.4566 -0.9376 0.4458 -0.9135 0.4584 0.4532 0.4560 -0.9133 0.4590 -0.8990 0.4685 0.4710 -0.9411 0.4514 0.4470 -0.9175 0.4530 0.4577 1.6869 0.7653 0.8004 0.8203 1.6041 0.8258 1.6225 0.8137 0.8150 0.7767 1.6302 0.7738 1.6851 0.8056 0.7637 1.6007 0.8236 0.8188 1.6170 0.8244 0.7747 1.6869 0.7653 0.8004 0.8203 1.6041 0.8258 1.6225 0.8137 0.8150 0.7767 1.6302 0.7738 1.6851 0.8056 0.7637 1.6007 0.8236 0.8188 1.6170 0.8244 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7634 0.6485 0.1340 0.1060 0.1455 0.6514 0.1692 0.6907 0.7041 0.1649 0.1378 0.6789 0.7774 0.1105 0.7743 0.1723 0.6307 0.7613 0.6718 0.7139 0.1518 0.6577 0.7760 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007611451 -533.958242000438 0.90032 0.07205 0.97237 -0.99397 -0.19276 -1.18674 -0.47622 -0.22220 -0.69842 1.68572 4.28475 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:-.5458,.1139,-1.9492;-.5243,-.0476,-2.8976;-.1205,-.6692,-1.5349;2.3176,.4785,-.1225;-1.2426,-1.0745,1.4586;-1.9154,-.7293,.8401;-2.8821,.1469,-.4873;-2.121,.1593,-1.1023;-.5747,-1.4672,.8698;-2.8795,1.0261,-.0967;2.8132,-.3595,.036;2.906,-.4042,.993;.6484,-1.8586,-.4971;1.5024,-1.404,-.2954;.8779,-2.7052,-.8927;1.2161,1.7988,-.3943;.7186,1.7189,.4488;.6379,1.3671,-1.0447;-.1792,1.4063,1.9382;-.5311,.4975,1.8082;.4566,1.3233,2.6542; 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 393.6361020817 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 3.393e-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 0.013 sec Total time needed 0.019 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:-.5458,.1139,-1.9492;-.5243,-.0476,-2.8976;-.1205,-.6692,-1.5349;2.3176,.4785,-.1225;-1.2426,-1.0745,1.4586;-1.9154,-.7293,.8401;-2.8821,.1469,-.4873;-2.121,.1593,-1.1023;-.5747,-1.4672,.8698;-2.8795,1.0261,-.0967;2.8132,-.3595,.036;2.906,-.4042,.993;.6484,-1.8586,-.4971;1.5024,-1.404,-.2954;.8779,-2.7052,-.8927;1.2161,1.7988,-.3943;.7186,1.7189,.4488;.6379,1.3671,-1.0447;-.1792,1.4063,1.9382;-.5311,.4975,1.8082;.4566,1.3233,2.6542; 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 1546 GEPOL Volume 819.7364 GEPOL Surface-area 665.1862 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00987461 393.63610208 -927.64597669 -1519.88864880 592.24267211 -0.06382037 -1064.67545225 530.66557765 2.00630208 34.999973666598 34.999973666598 69.999947333197 -35.077847612934 -3.126227880431 -38.204075493364 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 -530.3390 -530.3275 -530.0918 -530.0184 -529.9873 -529.8628 -529.8256 -30.5759 -30.2190 -30.1392 -30.0161 -29.8967 -29.5442 -29.4822 -16.3890 -16.0563 -15.8518 -15.7984 -15.7461 -15.6133 -15.5684 -13.2486 -12.9156 -12.6706 -12.2022 -12.0135 -11.9666 -11.4988 -10.2639 -10.1482 -10.0321 -9.9575 -9.9296 -9.7884 -9.7144 2.8493 4.3254 4.4329 4.9905 5.4727 6.4283 6.5027 8.0018 8.3201 8.8296 8.9211 9.2128 9.5382 9.7209 22.4643 22.8026 22.9405 23.5721 23.7056 24.2822 24.8204 25.1004 25.3419 26.0000 26.2229 26.5070 27.0574 27.1473 27.8434 27.9845 28.3994 28.5450 29.0055 29.9710 30.4695 30.9017 31.3568 31.5905 32.2640 32.3788 32.7769 33.4064 33.5500 34.5486 35.0171 36.0339 37.5607 38.8442 39.0870 46.8141 47.3152 48.1299 48.2235 48.3104 48.3495 48.4543 48.4781 48.5521 48.6089 48.6779 48.8156 48.8757 48.9660 49.0309 49.1567 49.4207 49.5168 49.5361 49.9987 51.1072 51.8699 53.3392 53.6140 53.8668 54.2126 55.0386 55.2827 68.0982 68.3768 68.7525 69.2555 69.3474 69.8479 70.3911 73.4293 74.0787 74.0955 74.5217 74.7681 75.1423 75.2398 686.7986 689.0276 691.8772 693.5355 694.9363 695.3804 696.3485 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 -0.895446 0.469421 0.470106 0.456540 -0.937783 0.445880 -0.913466 0.458419 0.453234 0.456025 -0.913271 0.459059 -0.898885 0.468549 0.471095 -0.941030 0.451109 0.447070 -0.917095 0.452733 0.457735 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 8.8954 0.5306 0.5299 0.5435 8.9378 0.5541 8.9135 0.5416 0.5468 0.5440 8.9133 0.5409 8.8989 0.5315 0.5289 8.9410 0.5489 0.5529 8.9171 0.5473 0.5423 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 -0.8954 0.4694 0.4701 0.4565 -0.9378 0.4459 -0.9135 0.4584 0.4532 0.4560 -0.9133 0.4591 -0.8989 0.4685 0.4711 -0.9410 0.4511 0.4471 -0.9171 0.4527 0.4577 1.6868 0.7653 0.8004 0.8204 1.6039 0.8258 1.6226 0.8137 0.8150 0.7767 1.6302 0.7738 1.6852 0.8056 0.7636 1.6006 0.8239 0.8188 1.6176 0.8246 0.7747 1.6868 0.7653 0.8004 0.8204 1.6039 0.8258 1.6226 0.8137 0.8150 0.7767 1.6302 0.7738 1.6852 0.8056 0.7636 1.6006 0.8239 0.8188 1.6176 0.8246 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7634 0.6484 0.1340 0.1060 0.1456 0.6516 0.1690 0.6907 0.7041 0.1647 0.1378 0.6788 0.7774 0.1105 0.7743 0.1722 0.6308 0.7612 0.6720 0.7139 0.1520 0.6581 0.7760 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007609126 -533.958261211831 0.91117 0.07330 0.98447 -1.00076 -0.19338 -1.19414 -0.48489 -0.22272 -0.70761 1.70172 4.32543 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:-.5458,.1139,-1.9492;-.5243,-.0476,-2.8976;-.1205,-.6692,-1.5349;2.3176,.4785,-.1225;-1.2426,-1.0745,1.4586;-1.9154,-.7293,.8401;-2.8821,.1469,-.4873;-2.121,.1593,-1.1023;-.5747,-1.4672,.8698;-2.8795,1.0261,-.0967;2.8132,-.3595,.036;2.906,-.4042,.993;.6484,-1.8586,-.4971;1.5024,-1.404,-.2954;.8779,-2.7052,-.8927;1.2161,1.7988,-.3943;.7186,1.7189,.4488;.6379,1.3671,-1.0447;-.1792,1.4063,1.9382;-.5311,.4975,1.8082;.4566,1.3233,2.6542; 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 393.6361020817 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 3.393e-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 0.004 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:-.5458,.1139,-1.9492;-.5243,-.0476,-2.8976;-.1205,-.6692,-1.5349;2.3176,.4785,-.1225;-1.2426,-1.0745,1.4586;-1.9154,-.7293,.8401;-2.8821,.1469,-.4873;-2.121,.1593,-1.1023;-.5747,-1.4672,.8698;-2.8795,1.0261,-.0967;2.8132,-.3595,.036;2.906,-.4042,.993;.6484,-1.8586,-.4971;1.5024,-1.404,-.2954;.8779,-2.7052,-.8927;1.2161,1.7988,-.3943;.7186,1.7189,.4488;.6379,1.3671,-1.0447;-.1792,1.4063,1.9382;-.5311,.4975,1.8082;.4566,1.3233,2.6542; 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 1546 GEPOL Volume 819.7364 GEPOL Surface-area 665.1862 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00989566 393.63610208 -927.64599774 -1519.88966396 592.24366622 -0.06382056 -1064.67679409 530.66689843 2.00629962 34.999973666819 34.999973666819 69.999947333638 -35.077885634401 -3.126229312614 -38.204114947015 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 -530.3390 -530.3263 -530.0920 -530.0202 -530.0001 -529.8606 -529.8245 -30.5758 -30.2192 -30.1416 -30.0156 -29.8978 -29.5440 -29.4831 -16.3889 -16.0562 -15.8541 -15.7987 -15.7467 -15.6132 -15.5684 -13.2485 -12.9163 -12.6709 -12.2025 -12.0154 -11.9665 -11.4991 -10.2638 -10.1479 -10.0321 -9.9582 -9.9329 -9.7882 -9.7147 2.8492 4.3250 4.4323 4.9906 5.4717 6.4281 6.5026 8.0014 8.3202 8.8298 8.9207 9.2128 9.5382 9.7205 22.4638 22.8025 22.9405 23.5718 23.7056 24.2821 24.8202 25.1004 25.3419 25.9984 26.2225 26.5068 27.0572 27.1463 27.8429 27.9842 28.3993 28.5443 29.0054 29.9711 30.4693 30.9012 31.3564 31.5895 32.2640 32.3781 32.7770 33.4055 33.5484 34.5478 35.0171 36.0337 37.5604 38.8440 39.0872 46.8137 47.3147 48.1297 48.2235 48.3098 48.3491 48.4541 48.4778 48.5512 48.6090 48.6776 48.8131 48.8758 48.9655 49.0308 49.1567 49.4205 49.5167 49.5356 49.9988 51.1064 51.8694 53.3387 53.6139 53.8666 54.2125 55.0383 55.2821 68.0980 68.3761 68.7517 69.2552 69.3474 69.8470 70.3913 73.4292 74.0790 74.0954 74.5197 74.7675 75.1425 75.2401 686.7988 689.0233 691.8756 693.5356 694.9339 695.3802 696.3477 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 -0.895445 0.469420 0.470104 0.456538 -0.937738 0.445866 -0.913495 0.458427 0.453219 0.456043 -0.913276 0.459062 -0.898864 0.468543 0.471089 -0.941015 0.451131 0.447063 -0.917271 0.452822 0.457778 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 8.8954 0.5306 0.5299 0.5435 8.9377 0.5541 8.9135 0.5416 0.5468 0.5440 8.9133 0.5409 8.8989 0.5315 0.5289 8.9410 0.5489 0.5529 8.9173 0.5472 0.5422 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 -0.8954 0.4694 0.4701 0.4565 -0.9377 0.4459 -0.9135 0.4584 0.4532 0.4560 -0.9133 0.4591 -0.8989 0.4685 0.4711 -0.9410 0.4511 0.4471 -0.9173 0.4528 0.4578 1.6868 0.7653 0.8004 0.8204 1.6040 0.8258 1.6225 0.8137 0.8150 0.7767 1.6302 0.7738 1.6852 0.8056 0.7636 1.6007 0.8239 0.8188 1.6174 0.8246 0.7747 1.6868 0.7653 0.8004 0.8204 1.6040 0.8258 1.6225 0.8137 0.8150 0.7767 1.6302 0.7738 1.6852 0.8056 0.7636 1.6007 0.8239 0.8188 1.6174 0.8246 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7634 0.6484 0.1340 0.1060 0.1456 0.6516 0.1690 0.6907 0.7041 0.1648 0.1378 0.6788 0.7774 0.1105 0.7743 0.1722 0.6309 0.7612 0.6720 0.7140 0.1520 0.6580 0.7760 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007609126 -533.958282262188 0.91117 0.07319 0.98436 -1.00076 -0.19354 -1.19430 -0.48489 -0.22283 -0.70771 1.70181 4.32566