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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9938,1.2259,2.4412;1.7681,1.6528,1.5896;2.762,.6844,2.2382;-2.0835,-2.1442,.1625;-2.4852,.1385,-2.5407;-1.4246,1.3205,.6105;-1.0698,.5841,1.1482;-.0545,-.6426,2.0965;.6597,-.0088,2.3113;-1.6535,.9185,-.2457;.3,-1.1443,1.3465;-1.7282,-2.39,-.6999;-.7552,-2.3518,-.5711;-1.7789,.0467,-1.8931;-1.8522,-.8676,-1.5363;1.074,2.1752,.0076;1.0998,3.113,-.2068;.1283,1.9741,.2088;1.0303,.209,-2.0413;1.1607,.9385,-1.4091;.0653,.1925,-2.1763;.9363,-1.8963,-.3066;1.6133,-2.5501,-.5097;1.0617,-1.1616,-.9516; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.1311804262 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 3.476e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.626 sec Total time needed 0.635 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9938,1.2259,2.4412;1.7681,1.6528,1.5896;2.762,.6844,2.2382;-2.0835,-2.1442,.1625;-2.4852,.1385,-2.5407;-1.4246,1.3205,.6105;-1.0698,.5841,1.1482;-.0545,-.6426,2.0965;.6597,-.0088,2.3113;-1.6535,.9185,-.2457;.3,-1.1443,1.3465;-1.7282,-2.39,-.6999;-.7552,-2.3518,-.5711;-1.7789,.0467,-1.8931;-1.8522,-.8676,-1.5363;1.074,2.1752,.0076;1.0998,3.113,-.2068;.1283,1.9741,.2088;1.0303,.209,-2.0413;1.1607,.9385,-1.4091;.0653,.1925,-2.1763;.9363,-1.8963,-.3066;1.6133,-2.5501,-.5097;1.0617,-1.1616,-.9516; 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 1743 GEPOL Volume 935.2730 GEPOL Surface-area 743.8188 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30188669 498.13118043 -1108.43306711 -1833.48030680 725.04723969 -0.06539342 -1216.75176829 606.44988161 2.00635173 39.999959319356 39.999959319356 79.999918638711 -40.084614590128 -3.573528611082 -43.658143201210 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3237 -530.3054 -530.2552 -530.1600 -530.0630 -529.9401 -529.8668 -529.7736 -30.5613 -30.3734 -30.1896 -30.0300 -29.9084 -29.8487 -29.5894 -29.4405 -16.2956 -16.1878 -16.0741 -15.8209 -15.8013 -15.6905 -15.6235 -15.5495 -13.2917 -13.0199 -12.6432 -12.4653 -12.1721 -12.0081 -11.8665 -11.4326 -10.1948 -10.1761 -10.1363 -10.0368 -9.9298 -9.9166 -9.8839 -9.7020 2.7449 4.0341 4.4107 4.8557 5.1324 6.1184 6.4204 7.1557 7.9551 8.2267 8.5607 9.1085 9.1519 9.2713 9.4230 9.5627 22.6429 22.9103 23.1292 23.2780 23.7018 23.9173 23.9755 24.8191 25.1123 25.2211 25.7922 25.9793 26.4975 26.7685 27.2533 27.4098 27.6189 27.9907 28.3922 29.0067 29.1317 29.7812 29.9614 30.6908 30.9171 31.1850 31.5956 32.1475 32.4791 33.0029 33.2900 33.3593 33.7962 34.2721 34.9434 36.3159 37.2041 38.0386 39.2433 40.0264 46.1094 46.8526 48.1347 48.1819 48.2363 48.3392 48.4103 48.4901 48.5352 48.5912 48.6511 48.6831 48.7731 48.8128 48.9023 48.9942 49.0899 49.2013 49.2862 49.4207 49.5071 50.0079 50.2595 52.3047 52.6191 53.0355 53.4571 53.4929 54.5419 55.0306 55.1755 56.1065 67.7757 67.9238 68.7235 69.0949 69.3267 69.7811 69.8545 70.7459 73.3043 73.5891 74.0010 74.1672 74.3690 74.6426 74.7842 75.1193 686.6345 688.2919 691.9643 693.0910 694.1833 694.4633 695.5468 696.4411 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.910492 0.458530 0.457754 0.459495 0.468639 -0.940437 0.445626 -0.943103 0.445572 0.451451 0.448124 -0.909473 0.464179 -0.900199 0.464780 -0.896894 0.468675 0.463767 -0.933911 0.452042 0.452667 -0.899649 0.470055 0.462802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9105 0.5415 0.5422 0.5405 0.5314 8.9404 0.5544 8.9431 0.5544 0.5485 0.5519 8.9095 0.5358 8.9002 0.5352 8.8969 0.5313 0.5362 8.9339 0.5480 0.5473 8.8996 0.5299 0.5372 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9105 0.4585 0.4578 0.4595 0.4686 -0.9404 0.4456 -0.9431 0.4456 0.4515 0.4481 -0.9095 0.4642 -0.9002 0.4648 -0.8969 0.4687 0.4638 -0.9339 0.4520 0.4527 -0.8996 0.4701 0.4628 1.6280 0.8126 0.7750 0.7744 0.7662 1.5993 0.8280 1.5896 0.8286 0.8199 0.8185 1.6368 0.8075 1.6781 0.8079 1.6868 0.7657 0.8109 1.6111 0.8173 0.8160 1.6784 0.7645 0.8128 1.6280 0.8126 0.7750 0.7744 0.7662 1.5993 0.8280 1.5896 0.8286 0.8199 0.8185 1.6368 0.8075 1.6781 0.8079 1.6868 0.7657 0.8109 1.6111 0.8173 0.8160 1.6784 0.7645 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6793 0.7762 0.1443 0.1324 0.7724 0.7634 0.6838 0.6970 0.1733 0.1452 0.6856 0.7139 0.1206 0.6689 0.1627 0.1382 0.6425 0.1165 0.7642 0.6327 0.1190 0.6993 0.6992 0.1695 0.7622 0.6409 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009279931 -610.240284183603 0.51881 0.05467 0.57347 -0.10699 -0.04545 -0.15245 -1.30867 -0.23268 -1.54135 1.65162 4.19809 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.995,1.2285,2.4396;1.7676,1.6524,1.5877;2.7645,.6875,2.2377;-2.0909,-2.1459,.1557;-2.4884,.1423,-2.5368;-1.4239,1.3192,.6084;-1.0653,.5829,1.1441;-.0536,-.6407,2.0946;.6636,-.0133,2.3158;-1.6539,.916,-.2476;.3046,-1.1446,1.3468;-1.7277,-2.3895,-.7026;-.7569,-2.3457,-.5667;-1.7781,.0469,-1.8948;-1.8501,-.8691,-1.541;1.0716,2.1721,.0056;1.0965,3.1099,-.2094;.1276,1.9715,.2174;1.0302,.2061,-2.038;1.1606,.9381,-1.4084;.0656,.1935,-2.1759;.9359,-1.8939,-.3039;1.6115,-2.5483,-.5062;1.0618,-1.1595,-.9491; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.3913604548 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 3.472e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.995,1.2285,2.4396;1.7676,1.6524,1.5877;2.7645,.6875,2.2377;-2.0909,-2.1459,.1557;-2.4884,.1423,-2.5368;-1.4239,1.3192,.6084;-1.0653,.5829,1.1441;-.0536,-.6407,2.0946;.6636,-.0133,2.3158;-1.6539,.916,-.2476;.3046,-1.1446,1.3468;-1.7277,-2.3895,-.7026;-.7569,-2.3457,-.5667;-1.7781,.0469,-1.8948;-1.8501,-.8691,-1.541;1.0716,2.1721,.0056;1.0965,3.1099,-.2094;.1276,1.9715,.2174;1.0302,.2061,-2.038;1.1606,.9381,-1.4084;.0656,.1935,-2.1759;.9359,-1.8939,-.3039;1.6115,-2.5483,-.5062;1.0618,-1.1595,-.9491; 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 1741 GEPOL Volume 934.7052 GEPOL Surface-area 742.9521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30203809 498.39136045 -1108.69339854 -1834.00926534 725.31586680 -0.06522997 -1216.75874797 606.45670988 2.00634065 39.999957532470 39.999957532470 79.999915064941 -40.085515348581 -3.573761241389 -43.659276589970 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3228 -530.3028 -530.2574 -530.1512 -530.0557 -529.9396 -529.8685 -529.7806 -30.5659 -30.3740 -30.1931 -30.0297 -29.9133 -29.8479 -29.5904 -29.4384 -16.3008 -16.1937 -16.0784 -15.8197 -15.8070 -15.6881 -15.6201 -15.5488 -13.2964 -13.0211 -12.6419 -12.4683 -12.1735 -12.0102 -11.8676 -11.4304 -10.1954 -10.1777 -10.1337 -10.0388 -9.9299 -9.9161 -9.8806 -9.7022 2.7523 4.0370 4.4165 4.8636 5.1364 6.1236 6.4295 7.1566 7.9637 8.2394 8.5643 9.1243 9.1679 9.2824 9.4263 9.5711 22.6352 22.9179 23.1227 23.2773 23.6978 23.9214 23.9707 24.8087 25.1091 25.2180 25.7897 25.9782 26.4951 26.7663 27.2576 27.4063 27.6215 27.9865 28.3926 29.0184 29.1432 29.7876 29.9712 30.7002 30.9390 31.1932 31.6028 32.1741 32.4995 33.0050 33.3114 33.3608 33.8003 34.2896 34.9476 36.3103 37.1871 38.0322 39.2467 40.0011 46.1198 46.8578 48.1374 48.1804 48.2387 48.3439 48.4083 48.4856 48.5334 48.5889 48.6520 48.6847 48.7687 48.8160 48.9011 48.9902 49.0885 49.1993 49.2844 49.4173 49.4951 50.0112 50.2651 52.2950 52.6057 53.0380 53.4621 53.4937 54.5358 55.0091 55.1808 56.1114 67.8223 67.9636 68.7435 69.1051 69.3610 69.8035 69.8640 70.7746 73.3519 73.6343 74.0500 74.1699 74.3783 74.6456 74.7757 75.1497 686.6519 688.3028 691.9693 693.1142 694.2044 694.4699 695.5733 696.4720 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.910618 0.458362 0.457715 0.459512 0.468635 -0.940615 0.445819 -0.943013 0.445558 0.451351 0.448416 -0.909540 0.464317 -0.900194 0.464892 -0.897165 0.468621 0.463834 -0.933992 0.452244 0.452735 -0.899978 0.470013 0.463090 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9106 0.5416 0.5423 0.5405 0.5314 8.9406 0.5542 8.9430 0.5544 0.5486 0.5516 8.9095 0.5357 8.9002 0.5351 8.8972 0.5314 0.5362 8.9340 0.5478 0.5473 8.9000 0.5300 0.5369 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9106 0.4584 0.4577 0.4595 0.4686 -0.9406 0.4458 -0.9430 0.4456 0.4514 0.4484 -0.9095 0.4643 -0.9002 0.4649 -0.8972 0.4686 0.4638 -0.9340 0.4522 0.4527 -0.9000 0.4700 0.4631 1.6276 0.8128 0.7750 0.7744 0.7662 1.5994 0.8278 1.5900 0.8285 0.8200 0.8182 1.6366 0.8075 1.6782 0.8077 1.6866 0.7658 0.8108 1.6113 0.8172 0.8159 1.6781 0.7645 0.8125 1.6276 0.8128 0.7750 0.7744 0.7662 1.5994 0.8278 1.5900 0.8285 0.8200 0.8182 1.6366 0.8075 1.6782 0.8077 1.6866 0.7658 0.8108 1.6113 0.8172 0.8159 1.6781 0.7645 0.8125 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6794 0.7763 0.1437 0.1325 0.7725 0.7633 0.6831 0.6968 0.1742 0.1457 0.6862 0.7131 0.1210 0.1005 0.6688 0.1627 0.1382 0.6423 0.1163 0.7642 0.6317 0.1196 0.6986 0.6992 0.1702 0.7622 0.6399 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009288027 -610.240327049981 0.51563 0.05179 0.56742 -0.10760 -0.04725 -0.15485 -1.29338 -0.23383 -1.52721 1.63655 4.15979 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0004,1.2315,2.4392;1.7676,1.654,1.5887;2.7707,.692,2.2347;-2.0992,-2.1464,.146;-2.4921,.1501,-2.5323;-1.4192,1.3133,.6078;-1.0598,.5752,1.1414;-.0493,-.643,2.0946;.6632,-.0117,2.3171;-1.6519,.9098,-.2484;.3137,-1.1422,1.3447;-1.7291,-2.387,-.7085;-.7603,-2.339,-.5677;-1.7768,.0487,-1.8974;-1.8522,-.8678,-1.5436;1.0682,2.1678,.0075;1.091,3.1047,-.212;.1218,1.9614,.2071;1.0323,.2033,-2.0315;1.159,.9361,-1.4014;.0681,.1914,-2.1726;.9334,-1.8879,-.2982;1.6079,-2.5434,-.4972;1.0601,-1.1546,-.945; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.8285688677 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 3.451e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0004,1.2315,2.4392;1.7676,1.654,1.5887;2.7707,.692,2.2347;-2.0992,-2.1464,.146;-2.4921,.1501,-2.5323;-1.4192,1.3133,.6078;-1.0598,.5752,1.1414;-.0493,-.643,2.0946;.6632,-.0117,2.3171;-1.6519,.9098,-.2484;.3137,-1.1422,1.3447;-1.7291,-2.387,-.7085;-.7603,-2.339,-.5677;-1.7768,.0487,-1.8974;-1.8522,-.8678,-1.5436;1.0682,2.1678,.0075;1.091,3.1047,-.212;.1218,1.9614,.2071;1.0323,.2033,-2.0315;1.159,.9361,-1.4014;.0681,.1914,-2.1726;.9334,-1.8879,-.2982;1.6079,-2.5434,-.4972;1.0601,-1.1546,-.945; 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 1736 GEPOL Volume 933.8293 GEPOL Surface-area 741.7697 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30226438 498.82856887 -1109.13083325 -1834.86955633 725.73872308 -0.06528176 -1216.76309390 606.46082951 2.00633418 39.999950126597 39.999950126597 79.999900253193 -40.086188192895 -3.574101165172 -43.660289358066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3143 -530.2964 -530.2564 -530.1517 -530.0483 -529.9452 -529.8748 -529.7779 -30.5722 -30.3725 -30.1955 -30.0300 -29.9168 -29.8483 -29.5897 -29.4335 -16.3067 -16.1940 -16.0825 -15.8367 -15.8123 -15.6832 -15.6154 -15.5447 -13.3009 -13.0222 -12.6424 -12.4709 -12.1798 -12.0089 -11.8618 -11.4311 -10.1941 -10.1768 -10.1272 -10.0443 -9.9251 -9.9187 -9.8815 -9.7034 2.7600 4.0430 4.4255 4.8736 5.1408 6.1284 6.4407 7.1669 7.9762 8.2579 8.5715 9.1343 9.1936 9.2987 9.4337 9.5980 22.6186 22.9292 23.1145 23.2739 23.6983 23.9230 23.9710 24.7955 25.0963 25.2163 25.7905 25.9855 26.4918 26.7475 27.2562 27.4022 27.6206 27.9674 28.3863 29.0274 29.1792 29.8008 29.9976 30.7260 30.9447 31.2122 31.6456 32.2060 32.5134 33.0002 33.3291 33.3756 33.8066 34.3472 34.9630 36.3452 37.2041 38.0170 39.2588 40.0229 46.1370 46.8630 48.1471 48.1765 48.2335 48.3441 48.4097 48.4791 48.5292 48.5901 48.6528 48.6882 48.7617 48.8199 48.9058 48.9935 49.0889 49.1927 49.2835 49.4286 49.4943 50.0018 50.2584 52.2877 52.6114 53.0316 53.4364 53.4973 54.5255 54.9874 55.2003 56.1160 67.8683 68.0016 68.7812 69.1360 69.4322 69.8405 69.8941 70.7940 73.3493 73.6577 74.0942 74.2245 74.3905 74.7146 74.8035 75.1851 686.6712 688.3284 691.9909 693.1409 694.2453 694.5162 695.6116 696.5308 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.911065 0.458384 0.457540 0.459707 0.468644 -0.940478 0.445868 -0.943191 0.445284 0.451470 0.448704 -0.909475 0.464390 -0.900335 0.465083 -0.897759 0.468487 0.464065 -0.933828 0.452405 0.452837 -0.900216 0.469965 0.463515 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9111 0.5416 0.5425 0.5403 0.5314 8.9405 0.5541 8.9432 0.5547 0.5485 0.5513 8.9095 0.5356 8.9003 0.5349 8.8978 0.5315 0.5359 8.9338 0.5476 0.5472 8.9002 0.5300 0.5365 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9111 0.4584 0.4575 0.4597 0.4686 -0.9405 0.4459 -0.9432 0.4453 0.4515 0.4487 -0.9095 0.4644 -0.9003 0.4651 -0.8978 0.4685 0.4641 -0.9338 0.4524 0.4528 -0.9002 0.4700 0.4635 1.6267 0.8129 0.7752 0.7741 0.7662 1.6001 0.8279 1.5902 0.8287 0.8199 0.8183 1.6368 0.8075 1.6782 0.8074 1.6860 0.7659 0.8107 1.6120 0.8172 0.8157 1.6784 0.7645 0.8121 1.6267 0.8129 0.7752 0.7741 0.7662 1.6001 0.8279 1.5902 0.8287 0.8199 0.8183 1.6368 0.8075 1.6782 0.8074 1.6860 0.7659 0.8107 1.6120 0.8172 0.8157 1.6784 0.7645 0.8121 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6793 0.7764 0.1429 0.1326 0.7724 0.7633 0.6824 0.6960 0.1760 0.1465 0.6872 0.7114 0.1217 0.1025 0.6690 0.1630 0.1381 0.6418 0.1161 0.7643 0.6295 0.1207 0.6975 0.6993 0.1716 0.7622 0.6381 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009307986 -610.240355649927 0.48946 0.04520 0.53466 -0.10301 -0.05009 -0.15311 -1.30469 -0.23817 -1.54286 1.64003 4.16863 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.004,1.2354,2.4379;1.7701,1.6546,1.5859;2.7742,.6955,2.235;-2.1041,-2.1467,.1406;-2.494,.1544,-2.5315;-1.4169,1.309,.6066;-1.0589,.5711,1.1418;-.0465,-.6431,2.0937;.6665,-.0124,2.3157;-1.6483,.9048,-.2497;.3159,-1.1424,1.3433;-1.7307,-2.3853,-.7134;-.7621,-2.3384,-.5701;-1.7774,.0505,-1.8983;-1.8529,-.8668,-1.5466;1.0649,2.1647,.0051;1.0871,3.1015,-.2145;.1194,1.959,.2123;1.0332,.2013,-2.0281;1.1591,.9344,-1.3978;.0693,.1905,-2.171;.9309,-1.8843,-.2934;1.6062,-2.54,-.4899;1.0586,-1.1509,-.9407; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.0896104606 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 3.440e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.004,1.2354,2.4379;1.7701,1.6546,1.5859;2.7742,.6955,2.235;-2.1041,-2.1467,.1406;-2.494,.1544,-2.5315;-1.4169,1.309,.6066;-1.0589,.5711,1.1418;-.0465,-.6431,2.0937;.6665,-.0124,2.3157;-1.6483,.9048,-.2497;.3159,-1.1424,1.3433;-1.7307,-2.3853,-.7134;-.7621,-2.3384,-.5701;-1.7774,.0505,-1.8983;-1.8529,-.8668,-1.5466;1.0649,2.1647,.0051;1.0871,3.1015,-.2145;.1194,1.959,.2123;1.0332,.2013,-2.0281;1.1591,.9344,-1.3978;.0693,.1905,-2.171;.9309,-1.8843,-.2934;1.6062,-2.54,-.4899;1.0586,-1.1509,-.9407; 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 1735 GEPOL Volume 933.3370 GEPOL Surface-area 740.8875 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -610.30233963 499.08961046 -1109.39195009 -1835.39680555 726.00485547 -0.06519932 -1216.76234946 606.46000983 2.00633567 39.999947202456 39.999947202456 79.999894404911 -40.086322615329 -3.574284146750 -43.660606762079 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3116 -530.2899 -530.2556 -530.1434 -530.0436 -529.9459 -529.8795 -529.7784 -30.5714 -30.3689 -30.1935 -30.0273 -29.9120 -29.8494 -29.5850 -29.4318 -16.3067 -16.1937 -16.0830 -15.8345 -15.8107 -15.6835 -15.6153 -15.5458 -13.3037 -13.0217 -12.6407 -12.4694 -12.1807 -12.0102 -11.8576 -11.4270 -10.1905 -10.1763 -10.1247 -10.0400 -9.9242 -9.9185 -9.8817 -9.7012 2.7650 4.0442 4.4303 4.8775 5.1410 6.1327 6.4476 7.1786 7.9801 8.2558 8.5723 9.1455 9.2123 9.3068 9.4409 9.6087 22.6132 22.9350 23.1080 23.2718 23.6960 23.9240 23.9671 24.7911 25.0879 25.2095 25.7832 25.9809 26.4965 26.7432 27.2570 27.3993 27.6235 27.9570 28.3871 29.0281 29.1948 29.8032 30.0074 30.7434 30.9661 31.2236 31.6456 32.2250 32.5261 32.9976 33.3263 33.3916 33.8149 34.3671 34.9760 36.3503 37.2143 38.0201 39.2580 40.0082 46.1505 46.8679 48.1493 48.1817 48.2340 48.3479 48.4122 48.4807 48.5298 48.5877 48.6544 48.6888 48.7622 48.8233 48.9082 48.9936 49.0882 49.1904 49.2854 49.4335 49.4899 50.0026 50.2591 52.2880 52.6096 53.0360 53.4274 53.4916 54.5237 54.9654 55.2118 56.1183 67.8690 68.0000 68.7891 69.1611 69.4639 69.8610 69.8989 70.8289 73.3721 73.6712 74.1174 74.2484 74.3921 74.7273 74.8108 75.1987 686.6847 688.3433 691.9844 693.1446 694.2709 694.5546 695.6244 696.5631 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.911164 0.458372 0.457442 0.459757 0.468682 -0.940587 0.445979 -0.943351 0.445182 0.451523 0.448808 -0.909238 0.464384 -0.900463 0.465154 -0.897987 0.468445 0.464189 -0.933864 0.452547 0.452828 -0.900230 0.469954 0.463638 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9112 0.5416 0.5426 0.5402 0.5313 8.9406 0.5540 8.9434 0.5548 0.5485 0.5512 8.9092 0.5356 8.9005 0.5348 8.8980 0.5316 0.5358 8.9339 0.5475 0.5472 8.9002 0.5300 0.5364 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9112 0.4584 0.4574 0.4598 0.4687 -0.9406 0.4460 -0.9434 0.4452 0.4515 0.4488 -0.9092 0.4644 -0.9005 0.4652 -0.8980 0.4684 0.4642 -0.9339 0.4525 0.4528 -0.9002 0.4700 0.4636 1.6263 0.8129 0.7753 0.7741 0.7662 1.6002 0.8278 1.5902 0.8288 0.8200 0.8184 1.6371 0.8075 1.6781 0.8073 1.6860 0.7659 0.8105 1.6123 0.8172 0.8157 1.6788 0.7646 0.8120 1.6263 0.8129 0.7753 0.7741 0.7662 1.6002 0.8278 1.5902 0.8288 0.8200 0.8184 1.6371 0.8075 1.6781 0.8073 1.6860 0.7659 0.8105 1.6123 0.8172 0.8157 1.6788 0.7646 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6794 0.7765 0.1424 0.1325 0.7723 0.7633 0.6819 0.6955 0.1768 0.1469 0.6877 0.7104 0.1222 0.1036 0.6691 0.1633 0.1379 0.6415 0.1159 0.7643 0.6286 0.1215 0.6967 0.6995 0.1723 0.7622 0.6372 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009318698 -610.240298553435 0.48549 0.04235 0.52784 -0.10689 -0.05165 -0.15854 -1.29633 -0.23960 -1.53593 1.63182 4.14775 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0087,1.2378,2.4374;1.7717,1.6605,1.5874;2.779,.7005,2.2298;-2.1126,-2.1482,.1328;-2.4956,.1588,-2.5316;-1.4153,1.3035,.6058;-1.0538,.5659,1.1393;-.0427,-.6432,2.0907;.6717,-.0154,2.3175;-1.6483,.9014,-.2508;.3216,-1.1432,1.3417;-1.7336,-2.3851,-.7206;-.765,-2.3373,-.5717;-1.7789,.0529,-1.8984;-1.8537,-.8654,-1.5498;1.0625,2.162,.005;1.0824,3.0981,-.2175;.1168,1.9542,.2122;1.0345,.1995,-2.022;1.1596,.9351,-1.3938;.0713,.1905,-2.1699;.9275,-1.8809,-.2858;1.6034,-2.5374,-.4801;1.0563,-1.148,-.9347; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.3449250359 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 3.431e-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 0.007 sec Total time needed 0.013 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0087,1.2378,2.4374;1.7717,1.6605,1.5874;2.779,.7005,2.2298;-2.1126,-2.1482,.1328;-2.4956,.1588,-2.5316;-1.4153,1.3035,.6058;-1.0538,.5659,1.1393;-.0427,-.6432,2.0907;.6717,-.0154,2.3175;-1.6483,.9014,-.2508;.3216,-1.1432,1.3417;-1.7336,-2.3851,-.7206;-.765,-2.3373,-.5717;-1.7789,.0529,-1.8984;-1.8537,-.8654,-1.5498;1.0625,2.162,.005;1.0824,3.0981,-.2175;.1168,1.9542,.2122;1.0345,.1995,-2.022;1.1596,.9351,-1.3938;.0713,.1905,-2.1699;.9275,-1.8809,-.2858;1.6034,-2.5374,-.4801;1.0563,-1.148,-.9347; 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 1735 GEPOL Volume 932.8819 GEPOL Surface-area 740.0485 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30258091 499.34492504 -1109.64750595 -1835.92190533 726.27439938 -0.06513847 -1216.75665201 606.45407109 2.00634592 39.999946298338 39.999946298338 79.999892596675 -40.085541873564 -3.574449463315 -43.659991336879 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3100 -530.2981 -530.2540 -530.1539 -530.0440 -529.9492 -529.8703 -529.7700 -30.5705 -30.3649 -30.1930 -30.0236 -29.9056 -29.8485 -29.5798 -29.4262 -16.3062 -16.1918 -16.0826 -15.8272 -15.8102 -15.6867 -15.6155 -15.5485 -13.3028 -13.0244 -12.6432 -12.4692 -12.1757 -12.0088 -11.8546 -11.4217 -10.1904 -10.1751 -10.1220 -10.0392 -9.9235 -9.9187 -9.8777 -9.6959 2.7700 4.0440 4.4325 4.8791 5.1392 6.1395 6.4471 7.1922 7.9766 8.2493 8.5638 9.1591 9.2295 9.3158 9.4519 9.6147 22.5989 22.9338 23.1064 23.2636 23.6961 23.9199 23.9580 24.7850 25.0844 25.2031 25.7748 25.9742 26.4992 26.7319 27.2487 27.3893 27.6240 27.9390 28.3874 29.0346 29.2253 29.8061 30.0158 30.7631 30.9810 31.2240 31.6612 32.2333 32.5426 32.9878 33.3097 33.4089 33.8220 34.3946 34.9735 36.3625 37.2198 38.0049 39.2592 39.9941 46.1633 46.8745 48.1495 48.1851 48.2360 48.3512 48.4181 48.4817 48.5311 48.5871 48.6541 48.6907 48.7627 48.8263 48.9069 48.9920 49.0903 49.1896 49.2875 49.4336 49.4859 50.0053 50.2625 52.2740 52.6051 53.0387 53.4224 53.4827 54.5126 54.9501 55.2083 56.1059 67.8432 67.9864 68.7763 69.1981 69.5062 69.8700 69.8860 70.8774 73.3819 73.6539 74.1184 74.2676 74.3840 74.7389 74.8386 75.2125 686.6956 688.3507 691.9609 693.1388 694.2898 694.5916 695.6269 696.6077 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.911233 0.458233 0.457327 0.459912 0.468704 -0.941296 0.446275 -0.943923 0.444888 0.451657 0.449458 -0.909061 0.464316 -0.900645 0.465206 -0.898329 0.468361 0.464392 -0.933865 0.453006 0.452791 -0.900316 0.470091 0.464053 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9112 0.5418 0.5427 0.5401 0.5313 8.9413 0.5537 8.9439 0.5551 0.5483 0.5505 8.9091 0.5357 8.9006 0.5348 8.8983 0.5316 0.5356 8.9339 0.5470 0.5472 8.9003 0.5299 0.5359 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9112 0.4582 0.4573 0.4599 0.4687 -0.9413 0.4463 -0.9439 0.4449 0.4517 0.4495 -0.9091 0.4643 -0.9006 0.4652 -0.8983 0.4684 0.4644 -0.9339 0.4530 0.4528 -0.9003 0.4701 0.4641 1.6260 0.8130 0.7754 0.7740 0.7662 1.5996 0.8277 1.5899 0.8289 0.8201 0.8182 1.6375 0.8075 1.6779 0.8073 1.6859 0.7660 0.8104 1.6126 0.8169 0.8156 1.6795 0.7645 0.8116 1.6260 0.8130 0.7754 0.7740 0.7662 1.5996 0.8277 1.5899 0.8289 0.8201 0.8182 1.6375 0.8075 1.6779 0.8073 1.6859 0.7660 0.8104 1.6126 0.8169 0.8156 1.6795 0.7645 0.8116 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6797 0.7766 0.1417 0.1323 0.7722 0.7632 0.6808 0.6947 0.1780 0.1478 0.6886 0.7081 0.1230 0.1059 0.6692 0.1636 0.1378 0.6411 0.1153 0.7643 0.6272 0.1226 0.6953 0.6999 0.1733 0.7620 0.6357 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009328375 -610.240391883408 0.48225 0.04125 0.52349 -0.10263 -0.05553 -0.15816 -1.30106 -0.24450 -1.54556 1.63945 4.16716 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0137,1.2433,2.4362;1.7745,1.66,1.5837;2.7839,.7055,2.2299;-2.1213,-2.1518,.1233;-2.4993,.1661,-2.5288;-1.413,1.2967,.6059;-1.0506,.5596,1.1399;-.0369,-.6446,2.0902;.6744,-.0133,2.3163;-1.6463,.8959,-.2512;.3275,-1.1417,1.3388;-1.7364,-2.3855,-.7288;-.7688,-2.3363,-.5729;-1.7787,.0547,-1.9006;-1.8557,-.8642,-1.554;1.06,2.1611,.004;1.0765,3.0966,-.2212;.1151,1.9508,.2142;1.0369,.1981,-2.0162;1.1598,.9344,-1.3879;.0747,.1901,-2.1699;.9224,-1.8785,-.2798;1.6009,-2.5343,-.4687;1.0542,-1.1462,-.9294; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.5184232837 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 3.425e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.026 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0137,1.2433,2.4362;1.7745,1.66,1.5837;2.7839,.7055,2.2299;-2.1213,-2.1518,.1233;-2.4993,.1661,-2.5288;-1.413,1.2967,.6059;-1.0506,.5596,1.1399;-.0369,-.6446,2.0902;.6744,-.0133,2.3163;-1.6463,.8959,-.2512;.3275,-1.1417,1.3388;-1.7364,-2.3855,-.7288;-.7688,-2.3363,-.5729;-1.7787,.0547,-1.9006;-1.8557,-.8642,-1.554;1.06,2.1611,.004;1.0765,3.0966,-.2212;.1151,1.9508,.2142;1.0369,.1981,-2.0162;1.1598,.9344,-1.3879;.0747,.1901,-2.1699;.9224,-1.8785,-.2798;1.6009,-2.5343,-.4687;1.0542,-1.1462,-.9294; 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 1737 GEPOL Volume 932.3638 GEPOL Surface-area 739.1819 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30270528 499.51842328 -1109.82112856 -1836.26978002 726.44865146 -0.06519319 -1216.75496190 606.45225662 2.00634914 39.999940353636 39.999940353636 79.999880707272 -40.085356396652 -3.574592049812 -43.659948446464 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3110 -530.3040 -530.2529 -530.1583 -530.0400 -529.9512 -529.8690 -529.7649 -30.5720 -30.3641 -30.1943 -30.0215 -29.9035 -29.8475 -29.5772 -29.4213 -16.3073 -16.1937 -16.0835 -15.8246 -15.8101 -15.6881 -15.6168 -15.5509 -13.3047 -13.0253 -12.6434 -12.4706 -12.1728 -12.0093 -11.8512 -11.4198 -10.1927 -10.1739 -10.1207 -10.0398 -9.9206 -9.9196 -9.8767 -9.6931 2.7735 4.0431 4.4358 4.8821 5.1377 6.1392 6.4488 7.2026 7.9796 8.2541 8.5584 9.1623 9.2442 9.3307 9.4616 9.6202 22.5921 22.9476 23.1050 23.2533 23.6890 23.9127 23.9596 24.7844 25.0816 25.1988 25.7680 25.9754 26.5075 26.7278 27.2421 27.3831 27.6267 27.9238 28.3825 29.0303 29.2474 29.8072 30.0228 30.7869 30.9877 31.2334 31.6711 32.2498 32.5489 32.9790 33.3018 33.4203 33.8151 34.4084 34.9708 36.3655 37.2350 38.0004 39.2623 39.9905 46.1784 46.8745 48.1496 48.1844 48.2346 48.3536 48.4221 48.4777 48.5318 48.5855 48.6492 48.6951 48.7627 48.8319 48.9060 48.9923 49.0889 49.1896 49.2884 49.4408 49.4865 50.0052 50.2658 52.2713 52.5978 53.0331 53.4161 53.4741 54.5077 54.9258 55.2224 56.1078 67.8468 68.0167 68.7861 69.2269 69.5285 69.8768 69.8924 70.9037 73.3818 73.6723 74.1223 74.2814 74.3888 74.7452 74.8514 75.2358 686.7092 688.3595 691.9420 693.1510 694.3117 694.6377 695.6287 696.6357 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.911368 0.458151 0.457180 0.459940 0.468667 -0.941601 0.446376 -0.944412 0.444522 0.451707 0.449876 -0.909022 0.464353 -0.900774 0.465266 -0.898506 0.468428 0.464569 -0.933852 0.453298 0.452789 -0.900239 0.470247 0.464404 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9114 0.5418 0.5428 0.5401 0.5313 8.9416 0.5536 8.9444 0.5555 0.5483 0.5501 8.9090 0.5356 8.9008 0.5347 8.8985 0.5316 0.5354 8.9339 0.5467 0.5472 8.9002 0.5298 0.5356 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9114 0.4582 0.4572 0.4599 0.4687 -0.9416 0.4464 -0.9444 0.4445 0.4517 0.4499 -0.9090 0.4644 -0.9008 0.4653 -0.8985 0.4684 0.4646 -0.9339 0.4533 0.4528 -0.9002 0.4702 0.4644 1.6256 0.8131 0.7755 0.7739 0.7662 1.5994 0.8277 1.5896 0.8292 0.8202 0.8182 1.6375 0.8073 1.6777 0.8072 1.6860 0.7659 0.8102 1.6129 0.8168 0.8155 1.6803 0.7643 0.8112 1.6256 0.8131 0.7755 0.7739 0.7662 1.5994 0.8277 1.5896 0.8292 0.8202 0.8182 1.6375 0.8073 1.6777 0.8072 1.6860 0.7659 0.8102 1.6129 0.8168 0.8155 1.6803 0.7643 0.8112 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6798 0.7768 0.1411 0.1323 0.7723 0.7633 0.6801 0.6941 0.1787 0.1485 0.6894 0.7061 0.1235 0.1079 0.6693 0.1636 0.1376 0.6410 0.1146 0.7642 0.6263 0.1235 0.6942 0.7004 0.1741 0.7618 0.6346 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009336580 -610.240406555795 0.46883 0.04033 0.50916 -0.09963 -0.05780 -0.15743 -1.29826 -0.24917 -1.54742 1.63662 4.15997 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 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0137,1.2433,2.4362;1.7745,1.66,1.5837;2.7839,.7055,2.2299;-2.1213,-2.1518,.1233;-2.4993,.1661,-2.5288;-1.413,1.2967,.6059;-1.0506,.5596,1.1399;-.0369,-.6446,2.0902;.6744,-.0133,2.3163;-1.6463,.8959,-.2512;.3275,-1.1417,1.3388;-1.7364,-2.3855,-.7288;-.7688,-2.3363,-.5729;-1.7787,.0547,-1.9006;-1.8557,-.8642,-1.554;1.06,2.1611,.004;1.0765,3.0966,-.2212;.1151,1.9508,.2142;1.0369,.1981,-2.0162;1.1598,.9344,-1.3879;.0747,.1901,-2.1699;.9224,-1.8785,-.2798;1.6009,-2.5343,-.4687;1.0542,-1.1462,-.9294; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.5184232837 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 3.425e-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 0.008 sec Total time needed 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0137,1.2433,2.4362;1.7745,1.66,1.5837;2.7839,.7055,2.2299;-2.1213,-2.1518,.1233;-2.4993,.1661,-2.5288;-1.413,1.2967,.6059;-1.0506,.5596,1.1399;-.0369,-.6446,2.0902;.6744,-.0133,2.3163;-1.6463,.8959,-.2512;.3275,-1.1417,1.3388;-1.7364,-2.3855,-.7288;-.7688,-2.3363,-.5729;-1.7787,.0547,-1.9006;-1.8557,-.8642,-1.554;1.06,2.1611,.004;1.0765,3.0966,-.2212;.1151,1.9508,.2142;1.0369,.1981,-2.0162;1.1598,.9344,-1.3879;.0747,.1901,-2.1699;.9224,-1.8785,-.2798;1.6009,-2.5343,-.4687;1.0542,-1.1462,-.9294; 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 1737 GEPOL Volume 932.3638 GEPOL Surface-area 739.1819 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30271449 499.51842328 -1109.82113777 -1836.27044101 726.44930324 -0.06519481 -1216.75569509 606.45298060 2.00634795 39.999940354502 39.999940354502 79.999880709003 -40.085375904786 -3.574593055005 -43.659968959791 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3108 -530.3048 -530.2550 -530.1607 -530.0424 -529.9516 -529.8683 -529.7660 -30.5728 -30.3646 -30.1952 -30.0221 -29.9042 -29.8477 -29.5779 -29.4213 -16.3080 -16.1941 -16.0842 -15.8256 -15.8106 -15.6882 -15.6174 -15.5511 -13.3053 -13.0256 -12.6437 -12.4714 -12.1727 -12.0098 -11.8514 -11.4202 -10.1933 -10.1744 -10.1209 -10.0410 -9.9211 -9.9200 -9.8765 -9.6929 2.7732 4.0429 4.4355 4.8818 5.1374 6.1391 6.4484 7.2023 7.9791 8.2538 8.5582 9.1618 9.2436 9.3302 9.4614 9.6198 22.5918 22.9475 23.1048 23.2528 23.6888 23.9122 23.9592 24.7838 25.0811 25.1985 25.7676 25.9753 26.5073 26.7275 27.2419 27.3826 27.6262 27.9233 28.3820 29.0300 29.2471 29.8066 30.0225 30.7864 30.9874 31.2330 31.6708 32.2491 32.5486 32.9786 33.3017 33.4198 33.8145 34.4081 34.9702 36.3653 37.2345 38.0001 39.2620 39.9901 46.1778 46.8742 48.1494 48.1836 48.2341 48.3533 48.4219 48.4769 48.5314 48.5854 48.6486 48.6948 48.7619 48.8317 48.9057 48.9919 49.0886 49.1894 49.2880 49.4406 49.4863 50.0048 50.2658 52.2711 52.5975 53.0325 53.4157 53.4736 54.5073 54.9256 55.2222 56.1075 67.8460 68.0163 68.7856 69.2268 69.5282 69.8764 69.8921 70.9036 73.3812 73.6720 74.1218 74.2810 74.3883 74.7449 74.8512 75.2353 686.7082 688.3585 691.9409 693.1498 694.3106 694.6370 695.6277 696.6355 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.911402 0.458151 0.457192 0.459961 0.468677 -0.941629 0.446381 -0.944467 0.444513 0.451722 0.449925 -0.909030 0.464342 -0.900797 0.465278 -0.898520 0.468427 0.464580 -0.933850 0.453322 0.452792 -0.900249 0.470270 0.464411 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9114 0.5418 0.5428 0.5400 0.5313 8.9416 0.5536 8.9445 0.5555 0.5483 0.5501 8.9090 0.5357 8.9008 0.5347 8.8985 0.5316 0.5354 8.9338 0.5467 0.5472 8.9002 0.5297 0.5356 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9114 0.4582 0.4572 0.4600 0.4687 -0.9416 0.4464 -0.9445 0.4445 0.4517 0.4499 -0.9090 0.4643 -0.9008 0.4653 -0.8985 0.4684 0.4646 -0.9338 0.4533 0.4528 -0.9002 0.4703 0.4644 1.6255 0.8131 0.7755 0.7739 0.7662 1.5994 0.8277 1.5895 0.8292 0.8202 0.8182 1.6375 0.8073 1.6777 0.8072 1.6860 0.7659 0.8102 1.6129 0.8168 0.8155 1.6803 0.7643 0.8112 1.6255 0.8131 0.7755 0.7739 0.7662 1.5994 0.8277 1.5895 0.8292 0.8202 0.8182 1.6375 0.8073 1.6777 0.8072 1.6860 0.7659 0.8102 1.6129 0.8168 0.8155 1.6803 0.7643 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6798 0.7768 0.1411 0.1323 0.7723 0.7632 0.6801 0.6941 0.1788 0.1485 0.6895 0.7060 0.1235 0.1080 0.6693 0.1636 0.1376 0.6410 0.1146 0.7642 0.6262 0.1236 0.6942 0.7004 0.1741 0.7618 0.6345 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009336580 -610.240415768312 0.46883 0.04032 0.50915 -0.09963 -0.05802 -0.15765 -1.29826 -0.24940 -1.54766 1.63687 4.16059