Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6865,-.2766,-.0355;-.678,-.8429,-.8626;-1.2101,.9498,.473;-2.8065,-.0206,-.8423;-1.9956,-1.1228,1.0872;-2.2288,-2.0159,.8151;2.7453,-.0852,.1675;1.8924,1.9696,-.1705;.2839,-.1857,2.937;.9462,.9937,-2.7562;1.0157,1.6569,-2.0494;1.9174,-1.5352,.6566;1.2664,-1.5878,-.0515;.5403,.2443,-2.3115;1.3704,-1.377,1.4588;1.1525,2.5829,-.3608;.3737,2.1297,-.0144;3.1929,.7106,-.1998;3.106,.5985,-1.153;.1972,-1.1268,2.7533;-.6175,-1.186,2.2098; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.2505275663 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 2.263e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6865,-.2766,-.0355;-.678,-.8429,-.8626;-1.2101,.9498,.473;-2.8065,-.0206,-.8423;-1.9956,-1.1228,1.0872;-2.2288,-2.0159,.8151;2.7453,-.0852,.1675;1.8924,1.9696,-.1705;.2839,-.1857,2.937;.9462,.9937,-2.7562;1.0157,1.6569,-2.0494;1.9174,-1.5352,.6566;1.2664,-1.5878,-.0515;.5403,.2443,-2.3115;1.3704,-1.377,1.4588;1.1525,2.5829,-.3608;.3737,2.1297,-.0144;3.1929,.7106,-.1998;3.106,.5985,-1.153;.1972,-1.1268,2.7533;-.6175,-1.186,2.2098; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1507 GEPOL Volume 1039.6254 GEPOL Surface-area 763.3450 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27008640 652.25052757 -1433.52061397 -2397.33765590 963.81704193 -0.11813891 -1557.81948425 776.54939784 2.00607906 46.000016910356 46.000016910356 92.000033820713 -49.192906419586 -4.178214413728 -53.371120833314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3960 -681.3653 -681.1096 -530.0718 -529.9853 -529.9333 -529.8152 -529.7620 -529.6433 -191.6026 -35.2240 -33.9917 -33.8413 -30.2716 -30.0681 -29.8249 -29.6228 -29.4930 -29.4475 -17.0114 -15.9152 -15.8209 -15.7575 -15.5337 -15.4834 -15.3915 -14.8218 -14.6827 -13.1482 -12.8145 -12.6003 -12.4687 -12.2846 -12.1217 -11.9823 -11.9556 -11.6734 -11.5755 -11.1858 -10.7317 -9.9649 -9.9170 -9.8497 -9.6902 -9.6684 -9.6367 3.0239 4.2414 4.9319 5.1053 5.5203 6.2060 7.4714 7.9158 7.9971 8.3041 8.4986 8.7495 9.7064 9.8591 10.4206 12.9680 13.5055 13.6504 15.3123 22.2593 23.1557 23.5406 23.9799 24.5918 24.9936 25.4888 25.7081 25.8199 26.3669 26.6785 26.7984 27.2194 27.7667 28.0833 28.4147 28.4703 28.8658 29.2814 29.9579 30.5746 31.1779 31.5342 31.7045 31.9787 32.3011 32.4851 32.9404 33.0535 33.1420 33.2062 34.1132 34.4503 34.6090 35.1811 35.4142 35.9640 36.6421 37.3097 37.5087 37.8983 39.2092 39.8921 41.1961 42.0685 43.6293 45.2128 46.4328 46.8332 47.5081 48.0079 48.2171 48.3654 48.4665 48.5508 48.7486 48.8552 48.9469 49.0508 49.2260 49.2956 49.3212 49.4325 49.5790 49.8246 49.8381 50.1564 50.3220 51.3353 51.5718 52.6121 52.9582 53.3578 54.4121 55.3282 55.4075 57.2628 63.5596 65.8141 66.6135 67.5395 67.6089 68.0450 68.6226 69.1100 69.5949 71.9488 73.4967 73.8930 74.3347 74.4441 75.0898 75.5500 83.9716 87.3658 89.1956 89.3013 270.8593 688.4348 690.1186 692.2478 694.5272 695.1277 695.6855 889.9930 891.0342 898.6864 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.671216 -0.427011 -0.418521 -0.412852 -0.759416 0.470042 0.456869 0.446411 0.458216 -0.945873 0.433039 -0.923211 0.453488 0.441335 0.456865 -0.936311 0.448351 -0.919714 0.444787 -0.912600 0.474889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3288 9.4270 9.4185 9.4129 8.7594 0.5300 0.5431 0.5536 0.5418 8.9459 0.5670 8.9232 0.5465 0.5587 0.5431 8.9363 0.5516 8.9197 0.5552 8.9126 0.5251 5.0000 9.0000 9.0000 9.0000 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 0.6712 -0.4270 -0.4185 -0.4129 -0.7594 0.4700 0.4569 0.4464 0.4582 -0.9459 0.4330 -0.9232 0.4535 0.4413 0.4569 -0.9363 0.4484 -0.9197 0.4448 -0.9126 0.4749 3.7035 0.9786 0.9792 0.9816 1.8711 0.7575 0.8194 0.8276 0.7751 1.5337 0.8400 1.6194 0.7955 0.8110 0.8189 1.5898 0.8103 1.6150 0.7962 1.6363 0.7975 3.7035 0.9786 0.9792 0.9816 1.8711 0.7575 0.8194 0.8276 0.7751 1.5337 0.8400 1.6194 0.7955 0.8110 0.8189 1.5898 0.8103 1.6150 0.7962 1.6363 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8472 0.8723 0.9514 0.9522 0.7487 0.1324 0.1572 0.6634 0.6830 0.1452 0.7744 0.7144 0.7624 0.1273 0.7512 0.6659 0.1551 0.7397 0.7713 0.6601 0 1 0 2 0 3 0 4 4 5 4 20 6 11 6 17 7 15 7 17 8 19 9 10 9 13 10 15 11 12 11 14 14 19 15 16 17 18 19 20 -0.007728257 -781.206553391315 15.28321 -15.48605 -0.20285 0.01894 -1.57038 -1.55143 3.02992 -2.03510 0.99482 1.85412 4.71281 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6872,-.2751,-.0352;-.6788,-.8418,-.8625;-1.2111,.9506,.4764;-2.8041,-.0169,-.845;-1.9975,-1.1225,1.0873;-2.2289,-2.0158,.8146;2.746,-.0849,.1682;1.8917,1.9742,-.1728;.2861,-.1896,2.9417;.944,.9906,-2.7584;1.0117,1.6516,-2.0499;1.917,-1.5342,.6557;1.2674,-1.5811,-.0538;.5322,.2422,-2.3166;1.3678,-1.3782,1.4555;1.1491,2.5832,-.362;.3751,2.1258,-.0138;3.1876,.7159,-.195;3.1276,.5943,-1.1489;.1983,-1.1296,2.7539;-.6167,-1.1851,2.2114; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.2325098702 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 2.265e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6872,-.2751,-.0352;-.6788,-.8418,-.8625;-1.2111,.9506,.4764;-2.8041,-.0169,-.845;-1.9975,-1.1225,1.0873;-2.2289,-2.0158,.8146;2.746,-.0849,.1682;1.8917,1.9742,-.1728;.2861,-.1896,2.9417;.944,.9906,-2.7584;1.0117,1.6516,-2.0499;1.917,-1.5342,.6557;1.2674,-1.5811,-.0538;.5322,.2422,-2.3166;1.3678,-1.3782,1.4555;1.1491,2.5832,-.362;.3751,2.1258,-.0138;3.1876,.7159,-.195;3.1276,.5943,-1.1489;.1983,-1.1296,2.7539;-.6167,-1.1851,2.2114; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1507 GEPOL Volume 1039.2306 GEPOL Surface-area 763.2487 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27000915 652.23250987 -1433.50251902 -2397.32097425 963.81845523 -0.11819897 -1557.82426899 776.55425984 2.00607266 46.000022483261 46.000022483261 92.000044966522 -49.193887396613 -4.178250033186 -53.372137429799 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3965 -681.3661 -681.1107 -530.0721 -529.9834 -529.9219 -529.7980 -529.7630 -529.6393 -191.6063 -35.2239 -33.9929 -33.8406 -30.2774 -30.0695 -29.8288 -29.6231 -29.4928 -29.4492 -17.0100 -15.9150 -15.8236 -15.7568 -15.5340 -15.4890 -15.3866 -14.8194 -14.6823 -13.1495 -12.8213 -12.5970 -12.4694 -12.2854 -12.1296 -11.9729 -11.9560 -11.6732 -11.5751 -11.1855 -10.7326 -9.9667 -9.9220 -9.8497 -9.6857 -9.6648 -9.6357 3.0298 4.2445 4.9333 5.1150 5.5012 6.2125 7.4703 7.9269 7.9987 8.3124 8.4974 8.7614 9.7166 9.8754 10.4196 12.9640 13.4962 13.6587 15.3068 22.2542 23.1614 23.5357 23.9819 24.6048 24.9983 25.4814 25.7099 25.8053 26.3719 26.6633 26.8036 27.2243 27.7657 28.0927 28.4244 28.4766 28.8675 29.3244 29.9629 30.5820 31.1845 31.5349 31.7071 31.9693 32.3050 32.4840 32.9557 33.0542 33.1404 33.1917 34.1098 34.4413 34.6130 35.1728 35.4116 35.9647 36.6214 37.2776 37.4955 37.9003 39.1736 39.8866 41.2061 42.0588 43.6449 45.1957 46.4221 46.8456 47.5026 48.0031 48.2190 48.3610 48.4722 48.5428 48.7397 48.8502 48.9524 49.0462 49.2161 49.2994 49.3288 49.4303 49.5752 49.8263 49.8437 50.1605 50.3030 51.3519 51.5855 52.6291 52.9616 53.3716 54.4212 55.3359 55.4226 57.2593 63.5423 65.7997 66.6124 67.5543 67.6214 68.0481 68.6292 69.1233 69.6789 71.9408 73.4969 73.8917 74.4223 74.4545 75.0841 75.5897 83.9613 87.3496 89.2275 89.2802 270.8450 688.4407 690.1467 692.2568 694.5446 695.1324 695.7090 889.9771 891.0443 898.6823 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.671789 -0.427128 -0.418790 -0.412562 -0.759850 0.469932 0.456969 0.446882 0.458264 -0.946293 0.432664 -0.923149 0.453433 0.441309 0.456847 -0.936808 0.448131 -0.919523 0.445457 -0.912406 0.474832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3282 9.4271 9.4188 9.4126 8.7599 0.5301 0.5430 0.5531 0.5417 8.9463 0.5673 8.9231 0.5466 0.5587 0.5432 8.9368 0.5519 8.9195 0.5545 8.9124 0.5252 5.0000 9.0000 9.0000 9.0000 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 0.6718 -0.4271 -0.4188 -0.4126 -0.7599 0.4699 0.4570 0.4469 0.4583 -0.9463 0.4327 -0.9231 0.4534 0.4413 0.4568 -0.9368 0.4481 -0.9195 0.4455 -0.9124 0.4748 3.7028 0.9785 0.9788 0.9821 1.8705 0.7576 0.8192 0.8273 0.7750 1.5326 0.8404 1.6194 0.7956 0.8111 0.8190 1.5893 0.8106 1.6154 0.7950 1.6365 0.7975 3.7028 0.9785 0.9788 0.9821 1.8705 0.7576 0.8192 0.8273 0.7750 1.5326 0.8404 1.6194 0.7956 0.8111 0.8190 1.5893 0.8106 1.6154 0.7950 1.6365 0.7975 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8467 0.8718 0.9519 0.9520 0.7488 0.1318 0.1573 0.6632 0.6827 0.1452 0.7744 0.7149 0.7625 0.1272 0.7511 0.6662 0.1550 0.7399 0.7719 0.6606 0 1 0 2 0 3 0 4 4 5 4 20 6 11 6 17 7 15 7 17 8 19 9 10 9 13 10 15 11 12 11 14 14 19 15 16 17 18 19 20 -0.007724186 -781.206557795459 15.30149 -15.47260 -0.17110 -0.00050 -1.56245 -1.56294 3.02534 -2.03209 0.99325 1.85974 4.72707 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6872,-.2751,-.0352;-.6788,-.8418,-.8625;-1.2111,.9506,.4764;-2.8041,-.0169,-.845;-1.9975,-1.1225,1.0873;-2.2289,-2.0158,.8146;2.746,-.0849,.1682;1.8917,1.9742,-.1728;.2861,-.1896,2.9417;.944,.9906,-2.7584;1.0117,1.6516,-2.0499;1.917,-1.5342,.6557;1.2674,-1.5811,-.0538;.5322,.2422,-2.3166;1.3678,-1.3782,1.4555;1.1491,2.5832,-.362;.3751,2.1258,-.0138;3.1876,.7159,-.195;3.1276,.5943,-1.1489;.1983,-1.1296,2.7539;-.6167,-1.1851,2.2114; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.2325098702 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 2.265e-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 0.018 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6872,-.2751,-.0352;-.6788,-.8418,-.8625;-1.2111,.9506,.4764;-2.8041,-.0169,-.845;-1.9975,-1.1225,1.0873;-2.2289,-2.0158,.8146;2.746,-.0849,.1682;1.8917,1.9742,-.1728;.2861,-.1896,2.9417;.944,.9906,-2.7584;1.0117,1.6516,-2.0499;1.917,-1.5342,.6557;1.2674,-1.5811,-.0538;.5322,.2422,-2.3166;1.3678,-1.3782,1.4555;1.1491,2.5832,-.362;.3751,2.1258,-.0138;3.1876,.7159,-.195;3.1276,.5943,-1.1489;.1983,-1.1296,2.7539;-.6167,-1.1851,2.2114; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1507 GEPOL Volume 1039.2306 GEPOL Surface-area 763.2487 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27002583 652.23250987 -1433.50253570 -2397.32160763 963.81907193 -0.11819982 -1557.82528261 776.55525678 2.00607139 46.000022480552 46.000022480552 92.000044961105 -49.193916658332 -4.178250964774 -53.372167623105 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3967 -681.3650 -681.1117 -530.0736 -529.9888 -529.9219 -529.8068 -529.7608 -529.6344 -191.6058 -35.2238 -33.9926 -33.8407 -30.2784 -30.0703 -29.8300 -29.6227 -29.4925 -29.4499 -17.0097 -15.9154 -15.8243 -15.7577 -15.5345 -15.4897 -15.3857 -14.8193 -14.6821 -13.1496 -12.8217 -12.5972 -12.4697 -12.2855 -12.1307 -11.9738 -11.9550 -11.6732 -11.5754 -11.1856 -10.7320 -9.9674 -9.9230 -9.8509 -9.6872 -9.6640 -9.6350 3.0296 4.2445 4.9333 5.1146 5.5012 6.2124 7.4703 7.9268 7.9987 8.3121 8.4973 8.7612 9.7164 9.8748 10.4197 12.9643 13.4965 13.6588 15.3071 22.2540 23.1613 23.5356 23.9815 24.6048 24.9980 25.4808 25.7099 25.8044 26.3717 26.6633 26.8043 27.2243 27.7650 28.0927 28.4237 28.4761 28.8670 29.3244 29.9629 30.5817 31.1839 31.5347 31.7070 31.9690 32.3042 32.4841 32.9557 33.0539 33.1402 33.1917 34.1097 34.4410 34.6127 35.1727 35.4116 35.9647 36.6214 37.2775 37.4956 37.9004 39.1736 39.8868 41.2057 42.0587 43.6446 45.1959 46.4223 46.8457 47.5023 48.0025 48.2187 48.3615 48.4720 48.5422 48.7390 48.8489 48.9518 49.0456 49.2159 49.2992 49.3288 49.4298 49.5751 49.8265 49.8428 50.1608 50.3030 51.3518 51.5855 52.6290 52.9615 53.3713 54.4210 55.3355 55.4222 57.2594 63.5428 65.8001 66.6125 67.5546 67.6214 68.0485 68.6289 69.1225 69.6776 71.9412 73.4972 73.8926 74.4209 74.4534 75.0840 75.5893 83.9618 87.3497 89.2277 89.2805 270.8455 688.4383 690.1465 692.2575 694.5435 695.1309 695.7063 889.9775 891.0438 898.6824 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.671790 -0.427134 -0.418783 -0.412575 -0.759821 0.469919 0.456974 0.446935 0.458277 -0.946233 0.432647 -0.923218 0.453461 0.441279 0.456877 -0.936930 0.448175 -0.919515 0.445464 -0.912423 0.474833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3282 9.4271 9.4188 9.4126 8.7598 0.5301 0.5430 0.5531 0.5417 8.9462 0.5674 8.9232 0.5465 0.5587 0.5431 8.9369 0.5518 8.9195 0.5545 8.9124 0.5252 5.0000 9.0000 9.0000 9.0000 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 0.6718 -0.4271 -0.4188 -0.4126 -0.7598 0.4699 0.4570 0.4469 0.4583 -0.9462 0.4326 -0.9232 0.4535 0.4413 0.4569 -0.9369 0.4482 -0.9195 0.4455 -0.9124 0.4748 3.7028 0.9785 0.9789 0.9820 1.8705 0.7576 0.8192 0.8273 0.7750 1.5326 0.8404 1.6194 0.7955 0.8111 0.8190 1.5892 0.8106 1.6155 0.7950 1.6365 0.7975 3.7028 0.9785 0.9789 0.9820 1.8705 0.7576 0.8192 0.8273 0.7750 1.5326 0.8404 1.6194 0.7955 0.8111 0.8190 1.5892 0.8106 1.6155 0.7950 1.6365 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8467 0.8718 0.9519 0.9520 0.7488 0.1318 0.1573 0.6632 0.6827 0.1452 0.7744 0.7150 0.7625 0.1272 0.7511 0.6662 0.1550 0.7398 0.7719 0.6606 0 1 0 2 0 3 0 4 4 5 4 20 6 11 6 17 7 15 7 17 8 19 9 10 9 13 10 15 11 12 11 14 14 19 15 16 17 18 19 20 -0.007724186 -781.206574476884 15.30149 -15.47272 -0.17123 -0.00050 -1.56246 -1.56296 3.02534 -2.03210 0.99325 1.85975 4.72712