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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8396,.3804,.7147;1.7929,-.0209,-.1952;2.7769,.4603,.9178;.7951,-.0301,2.1554;-2.9923,-.1503,-.5713;1.2254,-3.5752,-1.69;-.8036,-2.391,.37;-1.2968,-1.5845,.1043;-.431,1.3282,-2.2227;-.0886,1.982,-1.5934;-.0195,-2.0489,.8092;-1.0743,.8249,-1.6886;-2.0469,-.0756,-.4063;-1.9566,.5454,.3615;.177,-.0873,2.9098;-.2438,-.9467,2.8142;.5238,-2.9697,-1.9461;-.0013,-2.8437,-1.1249;.5135,2.7304,.1377;1.0811,1.9674,.3769;1.0266,3.5153,.3523;1.6571,-.4604,-1.7865;.9353,.1492,-2.0456;1.2728,-1.3586,-1.8673;-1.607,1.614,1.6274;-.9564,2.1709,1.1619;-1.0462,1.0297,2.1785; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.3926326874 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 3.179e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8396,.3804,.7147;1.7929,-.0209,-.1952;2.7769,.4603,.9178;.7951,-.0301,2.1554;-2.9923,-.1503,-.5713;1.2254,-3.5752,-1.69;-.8036,-2.391,.37;-1.2968,-1.5845,.1043;-.431,1.3282,-2.2227;-.0886,1.982,-1.5934;-.0195,-2.0489,.8092;-1.0743,.8249,-1.6886;-2.0469,-.0756,-.4063;-1.9566,.5454,.3615;.177,-.0873,2.9098;-.2438,-.9467,2.8142;.5238,-2.9697,-1.9461;-.0013,-2.8437,-1.1249;.5135,2.7304,.1377;1.0811,1.9674,.3769;1.0266,3.5153,.3523;1.6571,-.4604,-1.7865;.9353,.1492,-2.0456;1.2728,-1.3586,-1.8673;-1.607,1.614,1.6274;-.9564,2.1709,1.1619;-1.0462,1.0297,2.1785; 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 1974 GEPOL Volume 1049.9224 GEPOL Surface-area 837.5759 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59166172 609.39263269 -1295.98429441 -2160.28891811 864.30462371 -0.08002987 -1368.86088346 682.26922174 2.00633539 45.000041784666 45.000041784666 90.000083569333 -45.097398957213 -4.021270755131 -49.118669712345 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3396 -530.2869 -530.2583 -530.1390 -530.1238 -530.0172 -529.9052 -529.8869 -529.7592 -30.5672 -30.3708 -30.2321 -30.1361 -30.0055 -29.8851 -29.7760 -29.5605 -29.3741 -16.2789 -16.1021 -16.0888 -15.9003 -15.8569 -15.8133 -15.6548 -15.6056 -15.5533 -13.2839 -13.1169 -12.6305 -12.5551 -12.4641 -12.2156 -11.9803 -11.7666 -11.4566 -10.2212 -10.1837 -10.0995 -10.0198 -9.9989 -9.8814 -9.8590 -9.8279 -9.7222 2.5189 3.8985 4.3027 4.4606 5.0541 5.8307 6.1101 6.8934 7.3040 7.6008 8.3837 8.4176 8.8329 9.0072 9.3659 9.4908 9.9139 10.0652 21.8541 22.4394 22.7983 22.9166 23.3449 24.1588 24.2989 24.6750 24.9065 25.1844 25.2304 25.5395 25.7889 26.1167 26.4720 26.9117 27.0850 27.3545 27.6524 28.0989 28.5065 28.5402 29.0021 29.3669 29.9108 30.4683 30.6057 30.8829 31.0378 31.7981 32.1746 32.3761 32.7139 32.8309 33.2970 33.8506 34.2450 34.5309 35.2468 35.5912 36.3346 37.8474 38.1820 39.1990 40.5173 46.2449 47.2756 48.0628 48.1302 48.1597 48.2280 48.3256 48.3872 48.4412 48.5061 48.5532 48.6719 48.6961 48.7341 48.8078 48.9053 48.9350 48.9806 49.0708 49.0979 49.2672 49.3668 49.4958 49.6334 50.0621 50.6534 51.3350 52.2141 52.6589 53.1996 53.5469 53.7660 54.4064 54.6899 55.7867 56.2036 67.7103 68.2529 68.4078 68.9568 69.1576 69.4241 69.6466 70.2601 71.0100 73.6250 73.6970 74.1365 74.1731 74.6496 74.9790 75.2378 75.4977 75.9012 686.4626 688.5958 691.5162 692.2216 693.2784 694.2227 695.5716 696.1810 697.0406 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904113 0.471995 0.467840 0.464023 0.469573 0.457197 -0.914899 0.463183 -0.931282 0.447278 0.454858 0.452019 -0.897382 0.467164 -0.910805 0.459469 -0.914243 0.457779 -0.899267 0.464544 0.467246 -0.953035 0.447525 0.449077 -0.937051 0.451244 0.450061 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9041 0.5280 0.5322 0.5360 0.5304 0.5428 8.9149 0.5368 8.9313 0.5527 0.5451 0.5480 8.8974 0.5328 8.9108 0.5405 8.9142 0.5422 8.8993 0.5355 0.5328 8.9530 0.5525 0.5509 8.9371 0.5488 0.5499 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9041 0.4720 0.4678 0.4640 0.4696 0.4572 -0.9149 0.4632 -0.9313 0.4473 0.4549 0.4520 -0.8974 0.4672 -0.9108 0.4595 -0.9142 0.4578 -0.8993 0.4645 0.4672 -0.9530 0.4475 0.4491 -0.9371 0.4512 0.4501 1.6796 0.8056 0.7654 0.8058 0.7640 0.7752 1.6291 0.8101 1.6082 0.8165 0.7860 0.8181 1.6920 0.8092 1.6316 0.7788 1.6254 0.8162 1.6728 0.8060 0.7675 1.5880 0.8267 0.8284 1.6102 0.8175 0.8236 1.6796 0.8056 0.7654 0.8058 0.7640 0.7752 1.6291 0.8101 1.6082 0.8165 0.7860 0.8181 1.6920 0.8092 1.6316 0.7788 1.6254 0.8162 1.6728 0.8060 0.7675 1.5880 0.8267 0.8284 1.6102 0.8175 0.8236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6114 0.7642 0.1185 0.1403 0.1905 0.6823 0.7629 0.7769 0.6678 0.7636 0.1529 0.1423 0.7211 0.6943 0.1515 0.1241 0.6213 0.1838 0.7670 0.1449 0.6626 0.1562 0.6592 0.7653 0.1193 0.6761 0.6715 0.6992 0.6801 0 1 0 2 0 3 0 19 1 21 3 14 4 12 5 16 6 7 6 10 6 17 7 12 8 9 8 11 8 22 11 12 12 13 13 24 14 15 14 26 16 17 16 23 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010764977 -686.523208266304 1.31958 -0.01270 1.30688 -0.04293 0.02065 -0.02228 1.38137 0.21821 1.59958 2.06570 5.25058 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8406,.3809,.7159;1.7894,-.0173,-.1954;2.7787,.4603,.9154;.7947,-.0332,2.1531;-2.9937,-.1489,-.5719;1.2282,-3.5726,-1.6805;-.8016,-2.3911,.3647;-1.2925,-1.5805,.1079;-.4313,1.3277,-2.2227;-.0883,1.9826,-1.5948;-.0201,-2.055,.8154;-1.0752,.826,-1.6875;-2.0481,-.077,-.4062;-1.9561,.5507,.3562;.1799,-.0855,2.9102;-.2437,-.9445,2.8196;.5261,-2.9719,-1.9492;-.01,-2.8421,-1.1361;.5129,2.7303,.1365;1.079,1.9668,.3782;1.0258,3.5149,.3523;1.6574,-.4603,-1.7866;.9331,.1464,-2.0455;1.2765,-1.3603,-1.8662;-1.6065,1.613,1.6279;-.9545,2.1703,1.1648;-1.0475,1.0258,2.1778; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.3099906524 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 3.180e-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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8406,.3809,.7159;1.7894,-.0173,-.1954;2.7787,.4603,.9154;.7947,-.0332,2.1531;-2.9937,-.1489,-.5719;1.2282,-3.5726,-1.6805;-.8016,-2.3911,.3647;-1.2925,-1.5805,.1079;-.4313,1.3277,-2.2227;-.0883,1.9826,-1.5948;-.0201,-2.055,.8154;-1.0752,.826,-1.6875;-2.0481,-.077,-.4062;-1.9561,.5507,.3562;.1799,-.0855,2.9102;-.2437,-.9445,2.8196;.5261,-2.9719,-1.9492;-.01,-2.8421,-1.1361;.5129,2.7303,.1365;1.079,1.9668,.3782;1.0258,3.5149,.3523;1.6574,-.4603,-1.7866;.9331,.1464,-2.0455;1.2765,-1.3603,-1.8662;-1.6065,1.613,1.6279;-.9545,2.1703,1.1648;-1.0475,1.0258,2.1778; 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 1973 GEPOL Volume 1050.1000 GEPOL Surface-area 837.8574 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59165456 609.30999065 -1295.90164521 -2160.12473616 864.22309095 -0.08015354 -1368.85618964 682.26453508 2.00634229 45.000053621003 45.000053621003 90.000107242005 -45.096768787662 -4.021210642865 -49.117979430527 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3414 -530.2897 -530.2592 -530.1400 -530.1244 -530.0148 -529.9050 -529.8883 -529.7614 -30.5656 -30.3689 -30.2271 -30.1355 -30.0031 -29.8819 -29.7723 -29.5585 -29.3734 -16.2818 -16.1003 -16.0871 -15.8927 -15.8544 -15.8119 -15.6534 -15.6068 -15.5521 -13.2805 -13.1160 -12.6297 -12.5531 -12.4656 -12.2111 -11.9803 -11.7644 -11.4583 -10.2227 -10.1833 -10.0994 -10.0175 -10.0002 -9.8758 -9.8596 -9.8259 -9.7233 2.5161 3.8930 4.3010 4.4567 5.0516 5.8284 6.1099 6.8918 7.3005 7.5971 8.3818 8.4177 8.8295 9.0072 9.3609 9.4985 9.9132 10.0601 21.8540 22.4330 22.7989 22.9126 23.3466 24.1615 24.2963 24.6733 24.9169 25.1797 25.2278 25.5344 25.7831 26.1171 26.4734 26.9127 27.0915 27.3495 27.6520 28.0971 28.5096 28.5260 28.9964 29.3713 29.9086 30.4661 30.6053 30.8924 31.0450 31.7876 32.1752 32.3854 32.7152 32.8192 33.2819 33.8555 34.2297 34.5109 35.2208 35.5674 36.3289 37.8396 38.2042 39.2153 40.5173 46.2539 47.2868 48.0620 48.1281 48.1712 48.2256 48.3251 48.3891 48.4438 48.5065 48.5546 48.6714 48.6971 48.7422 48.8090 48.9026 48.9329 48.9817 49.0769 49.0917 49.2659 49.3704 49.4925 49.6327 50.0621 50.6569 51.3269 52.2064 52.6574 53.2041 53.5302 53.7678 54.4075 54.6941 55.7877 56.2152 67.6648 68.2487 68.4078 68.9592 69.1451 69.4325 69.6354 70.2469 70.9918 73.6262 73.7123 74.1325 74.2091 74.6395 74.9754 75.2012 75.4825 75.8849 686.4612 688.6001 691.5082 692.2237 693.2835 694.2130 695.5807 696.1777 697.0456 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904131 0.471871 0.467883 0.464119 0.469616 0.457180 -0.915157 0.463219 -0.931232 0.447324 0.454842 0.451969 -0.897430 0.467220 -0.910894 0.459608 -0.914301 0.457983 -0.899270 0.464522 0.467247 -0.952942 0.447571 0.448969 -0.937027 0.451201 0.450039 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9041 0.5281 0.5321 0.5359 0.5304 0.5428 8.9152 0.5368 8.9312 0.5527 0.5452 0.5480 8.8974 0.5328 8.9109 0.5404 8.9143 0.5420 8.8993 0.5355 0.5328 8.9529 0.5524 0.5510 8.9370 0.5488 0.5500 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9041 0.4719 0.4679 0.4641 0.4696 0.4572 -0.9152 0.4632 -0.9312 0.4473 0.4548 0.4520 -0.8974 0.4672 -0.9109 0.4596 -0.9143 0.4580 -0.8993 0.4645 0.4672 -0.9529 0.4476 0.4490 -0.9370 0.4512 0.4500 1.6796 0.8058 0.7654 0.8058 0.7640 0.7752 1.6287 0.8101 1.6082 0.8165 0.7860 0.8181 1.6919 0.8091 1.6316 0.7785 1.6256 0.8161 1.6728 0.8060 0.7675 1.5881 0.8266 0.8286 1.6102 0.8175 0.8237 1.6796 0.8058 0.7654 0.8058 0.7640 0.7752 1.6287 0.8101 1.6082 0.8165 0.7860 0.8181 1.6919 0.8091 1.6316 0.7785 1.6256 0.8161 1.6728 0.8060 0.7675 1.5881 0.8266 0.8286 1.6102 0.8175 0.8237 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6114 0.7642 0.1187 0.1403 0.1906 0.6821 0.7628 0.7768 0.6676 0.7640 0.1527 0.1424 0.7211 0.6943 0.1514 0.1241 0.6212 0.1838 0.7671 0.1450 0.6628 0.1562 0.6592 0.7653 0.1193 0.6760 0.6716 0.6992 0.6800 0 1 0 2 0 3 0 19 1 21 3 14 4 12 5 16 6 7 6 10 6 17 7 12 8 9 8 11 8 22 11 12 12 13 13 24 14 15 14 26 16 17 16 23 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010763600 -686.523214353881 1.30283 -0.01260 1.29023 -0.03553 0.02089 -0.01464 1.40010 0.21901 1.61911 2.07037 5.26247 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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8406,.3809,.7159;1.7894,-.0173,-.1954;2.7787,.4603,.9154;.7947,-.0332,2.1531;-2.9937,-.1489,-.5719;1.2282,-3.5726,-1.6805;-.8016,-2.3911,.3647;-1.2925,-1.5805,.1079;-.4313,1.3277,-2.2227;-.0883,1.9826,-1.5948;-.0201,-2.055,.8154;-1.0752,.826,-1.6875;-2.0481,-.077,-.4062;-1.9561,.5507,.3562;.1799,-.0855,2.9102;-.2437,-.9445,2.8196;.5261,-2.9719,-1.9492;-.01,-2.8421,-1.1361;.5129,2.7303,.1365;1.079,1.9668,.3782;1.0258,3.5149,.3523;1.6574,-.4603,-1.7866;.9331,.1464,-2.0455;1.2765,-1.3603,-1.8662;-1.6065,1.613,1.6279;-.9545,2.1703,1.1648;-1.0475,1.0258,2.1778; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 609.3099906524 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 3.180e-02 Time for diagonalization 0.011 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 0.021 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.8406,.3809,.7159;1.7894,-.0173,-.1954;2.7787,.4603,.9154;.7947,-.0332,2.1531;-2.9937,-.1489,-.5719;1.2282,-3.5726,-1.6805;-.8016,-2.3911,.3647;-1.2925,-1.5805,.1079;-.4313,1.3277,-2.2227;-.0883,1.9826,-1.5948;-.0201,-2.055,.8154;-1.0752,.826,-1.6875;-2.0481,-.077,-.4062;-1.9561,.5507,.3562;.1799,-.0855,2.9102;-.2437,-.9445,2.8196;.5261,-2.9719,-1.9492;-.01,-2.8421,-1.1361;.5129,2.7303,.1365;1.079,1.9668,.3782;1.0258,3.5149,.3523;1.6574,-.4603,-1.7866;.9331,.1464,-2.0455;1.2765,-1.3603,-1.8662;-1.6065,1.613,1.6279;-.9545,2.1703,1.1648;-1.0475,1.0258,2.1778; 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 1973 GEPOL Volume 1050.1000 GEPOL Surface-area 837.8574 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59162982 609.30999065 -1295.90162047 -2160.12338117 864.22176070 -0.08015219 -1368.85461411 682.26298429 2.00634454 45.000053620011 45.000053620011 90.000107240022 -45.096723692986 -4.021208930111 -49.117932623097 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3408 -530.2905 -530.2577 -530.1373 -530.1184 -530.0125 -529.9051 -529.8872 -529.7607 -30.5652 -30.3684 -30.2264 -30.1348 -30.0026 -29.8813 -29.7716 -29.5581 -29.3731 -16.2816 -16.1000 -16.0869 -15.8916 -15.8537 -15.8113 -15.6532 -15.6066 -15.5519 -13.2803 -13.1153 -12.6292 -12.5526 -12.4651 -12.2106 -11.9799 -11.7637 -11.4580 -10.2226 -10.1828 -10.0991 -10.0166 -9.9992 -9.8752 -9.8593 -9.8255 -9.7230 2.5163 3.8932 4.3012 4.4569 5.0517 5.8286 6.1102 6.8920 7.3006 7.5975 8.3820 8.4180 8.8296 9.0075 9.3610 9.4989 9.9135 10.0602 21.8543 22.4332 22.7990 22.9127 23.3467 24.1617 24.2967 24.6735 24.9172 25.1801 25.2281 25.5349 25.7834 26.1174 26.4737 26.9130 27.0921 27.3498 27.6523 28.0976 28.5098 28.5264 28.9968 29.3718 29.9089 30.4666 30.6055 30.8928 31.0454 31.7880 32.1757 32.3856 32.7155 32.8195 33.2824 33.8560 34.2301 34.5115 35.2211 35.5679 36.3296 37.8399 38.2044 39.2155 40.5175 46.2542 47.2874 48.0624 48.1282 48.1723 48.2259 48.3253 48.3894 48.4441 48.5069 48.5549 48.6715 48.6976 48.7428 48.8099 48.9029 48.9331 48.9820 49.0771 49.0920 49.2664 49.3709 49.4930 49.6331 50.0623 50.6573 51.3273 52.2067 52.6576 53.2044 53.5306 53.7680 54.4079 54.6943 55.7880 56.2156 67.6657 68.2492 68.4082 68.9594 69.1454 69.4331 69.6356 70.2470 70.9919 73.6264 73.7128 74.1328 74.2099 74.6397 74.9757 75.2020 75.4827 75.8848 686.4619 688.6027 691.5097 692.2248 693.2846 694.2147 695.5828 696.1783 697.0461 -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 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.904146 0.471874 0.467887 0.464106 0.469613 0.457154 -0.915081 0.463188 -0.931218 0.447319 0.454810 0.451960 -0.897426 0.467217 -0.910859 0.459592 -0.914276 0.457980 -0.899250 0.464516 0.467240 -0.952933 0.447564 0.448963 -0.937031 0.451198 0.450038 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9041 0.5281 0.5321 0.5359 0.5304 0.5428 8.9151 0.5368 8.9312 0.5527 0.5452 0.5480 8.8974 0.5328 8.9109 0.5404 8.9143 0.5420 8.8993 0.5355 0.5328 8.9529 0.5524 0.5510 8.9370 0.5488 0.5500 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9041 0.4719 0.4679 0.4641 0.4696 0.4572 -0.9151 0.4632 -0.9312 0.4473 0.4548 0.4520 -0.8974 0.4672 -0.9109 0.4596 -0.9143 0.4580 -0.8993 0.4645 0.4672 -0.9529 0.4476 0.4490 -0.9370 0.4512 0.4500 1.6795 0.8058 0.7654 0.8058 0.7640 0.7752 1.6288 0.8101 1.6082 0.8165 0.7860 0.8181 1.6919 0.8091 1.6316 0.7785 1.6256 0.8161 1.6729 0.8060 0.7675 1.5881 0.8266 0.8286 1.6102 0.8175 0.8237 1.6795 0.8058 0.7654 0.8058 0.7640 0.7752 1.6288 0.8101 1.6082 0.8165 0.7860 0.8181 1.6919 0.8091 1.6316 0.7785 1.6256 0.8161 1.6729 0.8060 0.7675 1.5881 0.8266 0.8286 1.6102 0.8175 0.8237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6114 0.7642 0.1187 0.1403 0.1906 0.6821 0.7628 0.7769 0.6676 0.7640 0.1527 0.1424 0.7211 0.6943 0.1514 0.1241 0.6212 0.1838 0.7671 0.1450 0.6628 0.1562 0.6592 0.7653 0.1193 0.6760 0.6716 0.6992 0.6800 0 1 0 2 0 3 0 19 1 21 3 14 4 12 5 16 6 7 6 10 6 17 7 12 8 9 8 11 8 22 11 12 12 13 13 24 14 15 14 26 16 17 16 23 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010763600 -686.523189612480 1.30283 -0.01254 1.29029 -0.03553 0.02080 -0.01473 1.40010 0.21892 1.61902 2.07034 5.26237