Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.318,1.9619,1.0313;.9385,1.1877,1.311;.4913,2.1863,.0343;2.0389,-.4609,.9128;2.6148,.9097,-2.266;3.4369,1.3192,-1.9771;-2.0087,1.0065,1.1835;-.6469,1.6024,1.1164;2.5231,.1073,-1.707;-2.3242,.9647,2.0936;1.7861,.0208,1.7397;1.1861,-.5757,2.2022;.2006,-2.7815,-.8276;-.3003,-2.5371,-.0478;-.3283,-2.4269,-1.5455;.7047,2.5393,-1.3916;1.416,1.9393,-1.7402;-.0999,2.2668,-1.8485;2.3578,-1.208,-.5644;3.1414,-1.7682,-.5212;1.5893,-1.8168,-.7039;-2.176,-.2546,.4644;-1.4993,-1.3115,1.1148;-3.5292,-.6048,.3615;-1.6394,-.0787,-.8139; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.7580466966 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 2.119e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.318,1.9619,1.0313;.9385,1.1877,1.311;.4913,2.1863,.0343;2.0389,-.4609,.9128;2.6148,.9097,-2.266;3.4369,1.3192,-1.9771;-2.0087,1.0065,1.1835;-.6469,1.6024,1.1164;2.5231,.1073,-1.707;-2.3242,.9647,2.0936;1.7861,.0208,1.7397;1.1861,-.5757,2.2022;.2006,-2.7815,-.8276;-.3003,-2.5371,-.0478;-.3283,-2.4269,-1.5455;.7047,2.5393,-1.3916;1.416,1.9393,-1.7402;-.0999,2.2668,-1.8485;2.3578,-1.208,-.5644;3.1414,-1.7682,-.5212;1.5893,-1.8168,-.7039;-2.176,-.2546,.4644;-1.4993,-1.3115,1.1148;-3.5292,-.6048,.3615;-1.6394,-.0787,-.8139; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1770 GEPOL Volume 1155.9841 GEPOL Surface-area 865.7237 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02352820 793.75804670 -1651.78157490 -2771.00483028 1119.22325538 -0.07538045 -1710.74868403 852.72515583 2.00621346 51.000005845216 51.000005845216 102.000011690431 -54.245933605337 -4.637172015172 -58.883105620509 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4393 -681.3039 -681.2046 -531.3258 -530.6003 -530.5521 -530.5143 -530.4723 -530.2154 -530.2080 -191.7368 -35.3032 -34.0371 -33.9344 -31.7942 -30.8313 -30.5375 -30.4878 -30.1504 -29.9208 -29.8609 -17.1768 -17.0936 -17.0376 -16.3821 -16.2613 -16.2103 -16.1890 -16.0228 -15.7078 -14.9454 -14.7991 -13.5075 -13.4279 -13.0587 -12.7976 -12.6031 -12.4795 -12.4095 -12.2603 -11.8232 -11.7270 -11.6848 -11.2364 -10.9982 -10.4948 -10.4311 -10.3965 -10.3045 -10.1002 -10.0388 2.9132 4.0556 4.2471 4.5059 4.9654 5.3029 6.4554 6.9296 7.3919 7.8485 7.8713 8.3936 8.7429 9.0274 9.5904 9.9165 10.3236 10.5237 12.7146 13.0226 13.6141 15.1992 20.7177 21.9169 22.5401 23.1296 23.2073 23.4558 24.0670 24.4593 25.0271 25.2169 25.4921 25.6464 26.3625 26.7139 27.0224 27.4320 27.4935 27.9332 28.4922 28.7585 29.1847 29.6114 30.3277 30.8829 31.0437 31.4019 31.5870 31.8301 31.9428 32.4180 32.6262 32.6488 33.0361 33.2144 33.3652 33.7829 33.9397 34.2737 34.8493 35.3112 35.5734 35.7728 36.0644 36.5563 37.1315 37.4001 37.7808 37.9616 38.9201 40.2663 41.1680 41.9770 45.0796 46.3614 46.5870 46.9170 47.0375 47.3973 47.6694 47.8178 47.9710 48.0626 48.1239 48.1977 48.2387 48.4327 48.4798 48.5489 48.6817 48.7837 49.2269 49.2586 49.3327 49.3500 49.5294 50.0984 51.1516 51.5084 51.6638 52.3325 52.9055 52.9948 53.1339 54.0828 54.3985 56.7656 62.4422 65.9265 66.3355 67.0755 67.5942 68.0512 68.6263 68.9463 69.3322 70.9047 72.9484 73.2021 74.1226 74.3161 75.1966 75.5776 75.8087 78.6152 79.4855 83.3396 87.4334 89.0415 89.1983 270.6692 687.6633 689.6129 691.9909 694.5864 695.6612 695.8434 698.6506 890.2632 891.0631 898.7942 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914906 0.504616 0.505009 0.480348 -0.909542 0.463657 -0.774462 0.523202 0.471647 0.482591 -0.905062 0.471542 -0.881255 0.471829 0.471491 -0.908038 0.476080 0.471167 -0.892570 0.477397 0.481534 0.681286 -0.421639 -0.411302 -0.414620 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9149 0.4954 0.4950 0.5197 8.9095 0.5363 8.7745 0.4768 0.5284 0.5174 8.9051 0.5285 8.8813 0.5282 0.5285 8.9080 0.5239 0.5288 8.8926 0.5226 0.5185 4.3187 9.4216 9.4113 9.4146 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9149 0.5046 0.5050 0.4803 -0.9095 0.4637 -0.7745 0.5232 0.4716 0.4826 -0.9051 0.4715 -0.8813 0.4718 0.4715 -0.9080 0.4761 0.4712 -0.8926 0.4774 0.4815 0.6813 -0.4216 -0.4113 -0.4146 1.6682 0.7725 0.7715 0.7931 1.6431 0.7689 1.8669 0.7498 0.7993 0.7475 1.6647 0.7650 1.6791 0.7848 0.7653 1.6586 0.8006 0.7649 1.7120 0.7568 0.7917 3.6953 0.9826 0.9837 0.9759 1.6682 0.7725 0.7715 0.7931 1.6431 0.7689 1.8669 0.7498 0.7993 0.7475 1.6647 0.7650 1.6791 0.7848 0.7653 1.6586 0.8006 0.7649 1.7120 0.7568 0.7917 3.6953 0.9826 0.9837 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5383 0.5280 0.5273 0.2327 0.2412 0.6339 0.1570 0.7702 0.6643 0.1787 0.2173 0.7382 0.8727 0.1337 0.7588 0.7213 0.7596 0.1648 0.6213 0.7596 0.7550 0.6241 0.8774 0.9534 0.9253 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009586522 -857.949921119573 22.24052 -18.75633 3.48420 3.91578 -4.41782 -0.50204 -3.13444 3.48493 0.35049 3.53759 8.99183 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.32,1.9631,1.0358;.9418,1.1893,1.313;.4915,2.1891,.039;2.0401,-.456,.914;2.6133,.9097,-2.2675;3.4376,1.3223,-1.9906;-2.0081,1.007,1.1791;-.6427,1.6003,1.1165;2.5322,.1133,-1.7002;-2.3198,.9685,2.0903;1.7872,.0231,1.7419;1.1864,-.5753,2.2004;.2027,-2.793,-.8246;-.3084,-2.521,-.0523;-.3018,-2.4333,-1.5625;.7031,2.5344,-1.3872;1.4159,1.9362,-1.7366;-.0996,2.2621,-1.8465;2.3532,-1.2087,-.5641;3.1329,-1.7728,-.5222;1.5832,-1.8137,-.7076;-2.1819,-.2557,.4657;-1.5079,-1.311,1.1262;-3.5362,-.5997,.3645;-1.6433,-.0909,-.8139; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.2603847932 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 2.111e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.034 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.32,1.9631,1.0358;.9418,1.1893,1.313;.4915,2.1891,.039;2.0401,-.456,.914;2.6133,.9097,-2.2675;3.4376,1.3223,-1.9906;-2.0081,1.007,1.1791;-.6427,1.6003,1.1165;2.5322,.1133,-1.7002;-2.3198,.9685,2.0903;1.7872,.0231,1.7419;1.1864,-.5753,2.2004;.2027,-2.793,-.8246;-.3084,-2.521,-.0523;-.3018,-2.4333,-1.5625;.7031,2.5344,-1.3872;1.4159,1.9362,-1.7366;-.0996,2.2621,-1.8465;2.3532,-1.2087,-.5641;3.1329,-1.7728,-.5222;1.5832,-1.8137,-.7076;-2.1819,-.2557,.4657;-1.5079,-1.311,1.1262;-3.5362,-.5997,.3645;-1.6433,-.0909,-.8139; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1769 GEPOL Volume 1156.2417 GEPOL Surface-area 866.7324 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02369068 793.26038479 -1651.28407547 -2769.99164045 1118.70756498 -0.07571090 -1710.73471625 852.71102557 2.00623032 51.000000452324 51.000000452324 102.000000904649 -54.244145185376 -4.636968239583 -58.881113424959 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4360 -681.3060 -681.2150 -531.3260 -530.5965 -530.5526 -530.5202 -530.4726 -530.2202 -530.2025 -191.7416 -35.2963 -34.0298 -33.9407 -31.8062 -30.8106 -30.5458 -30.4507 -30.1504 -29.9292 -29.8652 -17.1803 -17.1031 -17.0318 -16.3707 -16.2622 -16.1951 -16.1566 -16.0230 -15.7034 -14.9443 -14.7953 -13.5143 -13.4155 -13.0556 -12.7997 -12.6089 -12.4802 -12.4116 -12.2505 -11.8298 -11.7401 -11.6896 -11.2414 -10.9960 -10.4940 -10.4351 -10.3786 -10.3035 -10.1057 -10.0366 2.9051 4.0460 4.2486 4.4977 4.9709 5.3021 6.4194 6.9318 7.3886 7.8330 7.8564 8.3864 8.7452 9.0279 9.5864 9.9186 10.3368 10.5277 12.7232 13.0073 13.6254 15.1887 20.7058 21.9043 22.5397 23.1528 23.1893 23.4680 24.0750 24.4746 25.0322 25.2367 25.4853 25.6528 26.3499 26.7335 27.0237 27.4087 27.4991 27.9339 28.4702 28.7530 29.1917 29.6043 30.3385 30.8766 31.0311 31.3917 31.6067 31.8265 31.9490 32.4129 32.6109 32.6512 33.0176 33.2105 33.3483 33.7652 33.9401 34.2870 34.8464 35.3015 35.5682 35.7798 36.0606 36.5414 37.1215 37.4071 37.7471 37.9694 38.8861 40.2564 41.1672 42.0337 45.1003 46.2948 46.5729 46.8953 47.0236 47.4101 47.7021 47.8046 47.9626 48.0581 48.1270 48.1972 48.2439 48.4375 48.4828 48.5479 48.6816 48.7748 49.2122 49.2418 49.3011 49.3591 49.5293 50.0776 51.1562 51.5215 51.6481 52.3333 52.9215 53.0174 53.1378 54.1020 54.3935 56.7378 62.4369 65.8458 66.3124 67.0245 67.6235 68.0887 68.6546 68.9516 69.3398 70.8869 72.7430 73.1948 74.1263 74.3032 75.1646 75.6339 75.8218 78.6835 79.5244 83.3562 87.4406 89.0186 89.1423 270.6351 687.6612 689.6218 692.0205 694.5874 695.6818 695.8389 698.6686 890.2146 891.0584 898.7827 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914758 0.504685 0.505216 0.480429 -0.909259 0.463757 -0.773842 0.522988 0.471597 0.482508 -0.904794 0.471633 -0.881125 0.471769 0.471220 -0.908220 0.476183 0.471241 -0.892655 0.477200 0.480834 0.682511 -0.423451 -0.410679 -0.414991 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9148 0.4953 0.4948 0.5196 8.9093 0.5362 8.7738 0.4770 0.5284 0.5175 8.9048 0.5284 8.8811 0.5282 0.5288 8.9082 0.5238 0.5288 8.8927 0.5228 0.5192 4.3175 9.4235 9.4107 9.4150 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9148 0.5047 0.5052 0.4804 -0.9093 0.4638 -0.7738 0.5230 0.4716 0.4825 -0.9048 0.4716 -0.8811 0.4718 0.4712 -0.9082 0.4762 0.4712 -0.8927 0.4772 0.4808 0.6825 -0.4235 -0.4107 -0.4150 1.6684 0.7724 0.7713 0.7931 1.6436 0.7688 1.8676 0.7501 0.7993 0.7475 1.6652 0.7649 1.6791 0.7852 0.7654 1.6582 0.8005 0.7648 1.7112 0.7569 0.7926 3.6936 0.9801 0.9848 0.9756 1.6684 0.7724 0.7713 0.7931 1.6436 0.7688 1.8676 0.7501 0.7993 0.7475 1.6652 0.7649 1.6791 0.7852 0.7654 1.6582 0.8005 0.7648 1.7112 0.7569 0.7926 3.6936 0.9801 0.9848 0.9756 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5380 0.5279 0.5284 0.2330 0.2412 0.6344 0.1564 0.7703 0.6647 0.1789 0.2167 0.7383 0.8743 0.1333 0.7588 0.7202 0.7598 0.1659 0.6210 0.7596 0.7553 0.6241 0.8738 0.9543 0.9253 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009579754 -857.950132951756 22.31070 -18.79067 3.52003 3.95868 -4.41197 -0.45329 -3.19138 3.49670 0.30532 3.56221 9.05442 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3224,1.9655,1.0406;.9458,1.1935,1.3196;.492,2.1884,.0424;2.0398,-.4524,.9157;2.6111,.9107,-2.2715;3.4395,1.3219,-2.0045;-2.0074,1.0063,1.1754;-.6378,1.5996,1.1168;2.5338,.1188,-1.6983;-2.3126,.969,2.0886;1.7894,.0264,1.7441;1.1873,-.5723,2.2007;.2018,-2.7988,-.8182;-.3273,-2.4967,-.0642;-.2717,-2.4443,-1.5822;.7018,2.5288,-1.3822;1.4166,1.9332,-1.7327;-.0993,2.2548,-1.8426;2.3499,-1.2085,-.5643;3.1287,-1.7731,-.5217;1.5809,-1.816,-.6999;-2.1874,-.2569,.4664;-1.5129,-1.3138,1.1294;-3.5424,-.5969,.3685;-1.6503,-.0994,-.8151; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.8906411667 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 2.106e-02 Time for diagonalization 0.012 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 0.023 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3224,1.9655,1.0406;.9458,1.1935,1.3196;.492,2.1884,.0424;2.0398,-.4524,.9157;2.6111,.9107,-2.2715;3.4395,1.3219,-2.0045;-2.0074,1.0063,1.1754;-.6378,1.5996,1.1168;2.5338,.1188,-1.6983;-2.3126,.969,2.0886;1.7894,.0264,1.7441;1.1873,-.5723,2.2007;.2018,-2.7988,-.8182;-.3273,-2.4967,-.0642;-.2717,-2.4443,-1.5822;.7018,2.5288,-1.3822;1.4166,1.9332,-1.7327;-.0993,2.2548,-1.8426;2.3499,-1.2085,-.5643;3.1287,-1.7731,-.5217;1.5809,-1.816,-.6999;-2.1874,-.2569,.4664;-1.5129,-1.3138,1.1294;-3.5424,-.5969,.3685;-1.6503,-.0994,-.8151; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1772 GEPOL Volume 1156.1228 GEPOL Surface-area 867.2699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02381301 792.89064117 -1650.91445418 -2769.24157341 1118.32711924 -0.07607830 -1710.72934672 852.70553371 2.00623695 50.999988592195 50.999988592195 101.999977184389 -54.243102588422 -4.636855721926 -58.879958310348 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4385 -681.3063 -681.2229 -531.3261 -530.5933 -530.5876 -530.5256 -530.4722 -530.2270 -530.2015 -191.7475 -35.2930 -34.0228 -33.9476 -31.8156 -30.8013 -30.5535 -30.4323 -30.1500 -29.9351 -29.8699 -17.1817 -17.1128 -17.0216 -16.3565 -16.2573 -16.1929 -16.1372 -16.0269 -15.7035 -14.9447 -14.7913 -13.5209 -13.4103 -13.0571 -12.8066 -12.6149 -12.4827 -12.4147 -12.2465 -11.8350 -11.7502 -11.6919 -11.2459 -11.0009 -10.4928 -10.4375 -10.3757 -10.3069 -10.1103 -10.0376 2.9007 4.0428 4.2445 4.4930 4.9747 5.3016 6.4036 6.9325 7.3895 7.8058 7.8466 8.3843 8.7455 9.0426 9.5820 9.9172 10.3477 10.5220 12.7285 12.9934 13.6393 15.1845 20.6885 21.8914 22.5451 23.1613 23.1896 23.4801 24.0813 24.4863 25.0345 25.2425 25.4792 25.6582 26.3407 26.7454 27.0242 27.3861 27.5033 27.9293 28.4461 28.7494 29.1994 29.6264 30.3516 30.8720 31.0492 31.3825 31.6191 31.8427 31.9636 32.3991 32.6061 32.6490 33.0012 33.2094 33.3425 33.7463 33.9308 34.3075 34.8486 35.2958 35.5610 35.7846 36.0528 36.5115 37.1011 37.4186 37.7174 37.9763 38.8499 40.2404 41.1808 42.0990 45.0842 46.2618 46.5712 46.8883 47.0131 47.4096 47.7305 47.7955 47.9565 48.0556 48.1302 48.1948 48.2473 48.4326 48.4809 48.5500 48.6794 48.7524 49.1888 49.2354 49.2920 49.3839 49.5389 50.0518 51.1527 51.5183 51.6559 52.3263 52.9311 53.0455 53.1560 54.1113 54.3887 56.6906 62.4539 65.8722 66.2828 66.9708 67.6529 68.0981 68.6606 68.9547 69.3719 70.8748 72.6322 73.1926 74.1141 74.2825 75.1486 75.6393 75.8378 78.7437 79.5306 83.3765 87.4246 89.0153 89.1022 270.6031 687.6887 689.6231 692.0578 694.5768 695.6967 695.8402 698.6818 890.1688 891.0544 898.7568 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914478 0.504736 0.505372 0.480332 -0.908868 0.463931 -0.772938 0.522645 0.471550 0.482452 -0.904427 0.471745 -0.882746 0.472363 0.471143 -0.908284 0.476372 0.471308 -0.892597 0.476899 0.480326 0.683655 -0.425348 -0.409869 -0.415277 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9145 0.4953 0.4946 0.5197 8.9089 0.5361 8.7729 0.4774 0.5284 0.5175 8.9044 0.5283 8.8827 0.5276 0.5289 8.9083 0.5236 0.5287 8.8926 0.5231 0.5197 4.3163 9.4253 9.4099 9.4153 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9145 0.5047 0.5054 0.4803 -0.9089 0.4639 -0.7729 0.5226 0.4716 0.4825 -0.9044 0.4717 -0.8827 0.4724 0.4711 -0.9083 0.4764 0.4713 -0.8926 0.4769 0.4803 0.6837 -0.4253 -0.4099 -0.4153 1.6690 0.7724 0.7709 0.7932 1.6442 0.7687 1.8687 0.7507 0.7993 0.7474 1.6658 0.7648 1.6771 0.7855 0.7651 1.6581 0.8003 0.7647 1.7107 0.7571 0.7932 3.6918 0.9779 0.9861 0.9752 1.6690 0.7724 0.7709 0.7932 1.6442 0.7687 1.8687 0.7507 0.7993 0.7474 1.6658 0.7648 1.6771 0.7855 0.7651 1.6581 0.8003 0.7647 1.7107 0.7571 0.7932 3.6918 0.9779 0.9861 0.9752 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5378 0.5274 0.5300 0.2332 0.2415 0.6349 0.1561 0.7702 0.6652 0.1793 0.2156 0.7383 0.8767 0.1328 0.7588 0.7172 0.7601 0.1664 0.6204 0.7596 0.7556 0.6243 0.8687 0.9556 0.9254 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009573916 -857.950208972846 22.37728 -18.82203 3.55524 3.99367 -4.40846 -0.41479 -3.22690 3.49744 0.27053 3.58957 9.12395 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3239,1.9666,1.0424;.9468,1.1936,1.3205;.4941,2.1901,.0439;2.0409,-.4504,.919;2.6103,.9104,-2.2736;3.44,1.3206,-2.0092;-2.0071,1.005,1.1745;-.636,1.6006,1.1157;2.5334,.1189,-1.7;-2.3088,.9664,2.0888;1.7901,.0282,1.7473;1.1871,-.5705,2.2026;.201,-2.7952,-.8188;-.3316,-2.4933,-.0689;-.2699,-2.4467,-1.5851;.7013,2.5259,-1.3809;1.4167,1.9312,-1.732;-.0999,2.25,-1.8401;2.35,-1.2069,-.562;3.1278,-1.7731,-.5193;1.5805,-1.8138,-.6979;-2.1888,-.2573,.4652;-1.5125,-1.3158,1.1257;-3.5437,-.5975,.37;-1.6541,-.0995,-.8171; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.8794087416 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 2.108e-02 Time for diagonalization 0.012 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 0.023 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3239,1.9666,1.0424;.9468,1.1936,1.3205;.4941,2.1901,.0439;2.0409,-.4504,.919;2.6103,.9104,-2.2736;3.44,1.3206,-2.0092;-2.0071,1.005,1.1745;-.636,1.6006,1.1157;2.5334,.1189,-1.7;-2.3088,.9664,2.0888;1.7901,.0282,1.7473;1.1871,-.5705,2.2026;.201,-2.7952,-.8188;-.3316,-2.4933,-.0689;-.2699,-2.4467,-1.5851;.7013,2.5259,-1.3809;1.4167,1.9312,-1.732;-.0999,2.25,-1.8401;2.35,-1.2069,-.562;3.1278,-1.7731,-.5193;1.5805,-1.8138,-.6979;-2.1888,-.2573,.4652;-1.5125,-1.3158,1.1257;-3.5437,-.5975,.37;-1.6541,-.0995,-.8171; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1775 GEPOL Volume 1155.9660 GEPOL Surface-area 867.1921 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02386447 792.87940874 -1650.90327321 -2769.21801468 1118.31474147 -0.07607345 -1710.73354325 852.70967878 2.00623212 50.999986643998 50.999986643998 101.999973287996 -54.243695676400 -4.636905457462 -58.880601133861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4361 -681.3030 -681.2255 -531.3276 -530.5859 -530.5704 -530.5302 -530.4755 -530.2298 -530.1997 -191.7462 -35.2908 -34.0183 -33.9485 -31.8177 -30.8035 -30.5563 -30.4407 -30.1520 -29.9374 -29.8701 -17.1809 -17.1132 -17.0170 -16.3533 -16.2565 -16.1934 -16.1529 -16.0300 -15.7039 -14.9431 -14.7897 -13.5225 -13.4118 -13.0574 -12.8075 -12.6170 -12.4843 -12.4143 -12.2440 -11.8342 -11.7496 -11.6911 -11.2452 -11.0017 -10.4927 -10.4393 -10.3746 -10.3073 -10.1126 -10.0365 2.9041 4.0485 4.2432 4.4980 4.9762 5.3016 6.4212 6.9327 7.3907 7.8069 7.8450 8.3857 8.7438 9.0464 9.5829 9.9172 10.3466 10.5186 12.7340 12.9894 13.6455 15.1849 20.6827 21.8895 22.5467 23.1528 23.2006 23.4871 24.0824 24.4896 25.0349 25.2459 25.4806 25.6597 26.3454 26.7472 27.0230 27.3879 27.5015 27.9266 28.4487 28.7515 29.2073 29.6384 30.3521 30.8745 31.0576 31.3862 31.6172 31.8502 31.9736 32.3974 32.6043 32.6542 32.9973 33.2093 33.3517 33.7472 33.9306 34.3110 34.8507 35.2968 35.5581 35.7958 36.0541 36.5061 37.0987 37.4242 37.7155 37.9819 38.8442 40.2261 41.1817 42.1113 45.0773 46.2680 46.5730 46.8863 47.0083 47.4074 47.7318 47.7903 47.9530 48.0526 48.1304 48.1919 48.2448 48.4276 48.4764 48.5492 48.6785 48.7457 49.1889 49.2387 49.2982 49.3906 49.5393 50.0419 51.1535 51.5128 51.6614 52.3248 52.9336 53.0515 53.1622 54.1090 54.3863 56.6823 62.4733 65.9413 66.2886 66.9545 67.6634 68.0904 68.6489 68.9463 69.3751 70.8760 72.7202 73.1938 74.1139 74.2809 75.1378 75.6357 75.8382 78.7538 79.5179 83.3867 87.4114 89.0185 89.1002 270.6021 687.7147 689.6201 692.0766 694.5700 695.6965 695.8375 698.6804 890.1594 891.0548 898.7467 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914365 0.504728 0.505469 0.480316 -0.908732 0.464024 -0.772542 0.522468 0.471512 0.482390 -0.904267 0.471816 -0.882942 0.472336 0.470992 -0.908331 0.476473 0.471358 -0.892601 0.476808 0.480349 0.683654 -0.426045 -0.409664 -0.415201 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9144 0.4953 0.4945 0.5197 8.9087 0.5360 8.7725 0.4775 0.5285 0.5176 8.9043 0.5282 8.8829 0.5277 0.5290 8.9083 0.5235 0.5286 8.8926 0.5232 0.5197 4.3163 9.4260 9.4097 9.4152 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9144 0.5047 0.5055 0.4803 -0.9087 0.4640 -0.7725 0.5225 0.4715 0.4824 -0.9043 0.4718 -0.8829 0.4723 0.4710 -0.9083 0.4765 0.4714 -0.8926 0.4768 0.4803 0.6837 -0.4260 -0.4097 -0.4152 1.6692 0.7723 0.7707 0.7932 1.6444 0.7687 1.8692 0.7510 0.7993 0.7475 1.6660 0.7647 1.6767 0.7858 0.7652 1.6581 0.8002 0.7647 1.7107 0.7572 0.7932 3.6917 0.9771 0.9864 0.9753 1.6692 0.7723 0.7707 0.7932 1.6444 0.7687 1.8692 0.7510 0.7993 0.7475 1.6660 0.7647 1.6767 0.7858 0.7652 1.6581 0.8002 0.7647 1.7107 0.7572 0.7932 3.6917 0.9771 0.9864 0.9753 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5375 0.5270 0.5310 0.2334 0.2417 0.6350 0.1560 0.7701 0.6653 0.1795 0.2149 0.7383 0.8778 0.1327 0.7587 0.7167 0.7604 0.1662 0.6202 0.7595 0.7557 0.6244 0.8670 0.9559 0.9256 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009572696 -857.950250574570 22.39241 -18.82842 3.56399 3.99584 -4.41108 -0.41525 -3.22071 3.48476 0.26405 3.59781 9.14489 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3293,1.9712,1.0492;.9538,1.1997,1.3315;.4981,2.187,.0467;2.0441,-.442,.9306;2.6049,.9077,-2.2836;3.4402,1.3152,-2.0325;-2.0058,.9986,1.1711;-.6267,1.6016,1.1181;2.5316,.1189,-1.7065;-2.2952,.9553,2.0894;1.7945,.0365,1.759;1.1888,-.5621,2.2116;.1949,-2.786,-.8152;-.3574,-2.4596,-.0921;-.2466,-2.4594,-1.6058;.7002,2.5143,-1.3743;1.4175,1.9232,-1.7291;-.1014,2.2334,-1.8303;2.3484,-1.2018,-.5535;3.124,-1.7714,-.5097;1.5779,-1.8085,-.6866;-2.1943,-.2593,.4601;-1.5129,-1.3242,1.1132;-3.5489,-.5998,.3743;-1.6676,-.1011,-.8251; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.7794086196 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 2.115e-02 Time for diagonalization 0.012 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 0.025 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3293,1.9712,1.0492;.9538,1.1997,1.3315;.4981,2.187,.0467;2.0441,-.442,.9306;2.6049,.9077,-2.2836;3.4402,1.3152,-2.0325;-2.0058,.9986,1.1711;-.6267,1.6016,1.1181;2.5316,.1189,-1.7065;-2.2952,.9553,2.0894;1.7945,.0365,1.759;1.1888,-.5621,2.2116;.1949,-2.786,-.8152;-.3574,-2.4596,-.0921;-.2466,-2.4594,-1.6058;.7002,2.5143,-1.3743;1.4175,1.9232,-1.7291;-.1014,2.2334,-1.8303;2.3484,-1.2018,-.5535;3.124,-1.7714,-.5097;1.5779,-1.8085,-.6866;-2.1943,-.2593,.4601;-1.5129,-1.3242,1.1132;-3.5489,-.5998,.3743;-1.6676,-.1011,-.8251; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1777 GEPOL Volume 1155.2576 GEPOL Surface-area 866.7242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02410921 792.77940862 -1650.80351783 -2769.00930809 1118.20579026 -0.07635645 -1710.73593090 852.71182169 2.00622987 50.999973461157 50.999973461157 101.999946922314 -54.243965061693 -4.636971901673 -58.880936963366 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4343 -681.3042 -681.2300 -531.3351 -530.5860 -530.5423 -530.5383 -530.4851 -530.2411 -530.1938 -191.7455 -35.2879 -34.0108 -33.9525 -31.8257 -30.7990 -30.5687 -30.4439 -30.1539 -29.9442 -29.8709 -17.1810 -17.1173 -16.9967 -16.3378 -16.2512 -16.1968 -16.1744 -16.0409 -15.7054 -14.9401 -14.7867 -13.5291 -13.4094 -13.0603 -12.8163 -12.6276 -12.4868 -12.4189 -12.2338 -11.8353 -11.7538 -11.6941 -11.2475 -11.0048 -10.4948 -10.4433 -10.3666 -10.3110 -10.1215 -10.0334 2.9104 4.0647 4.2346 4.5077 4.9808 5.3006 6.4692 6.9307 7.3943 7.7936 7.8312 8.3879 8.7332 9.0789 9.5765 9.9203 10.3436 10.4978 12.7464 12.9815 13.6756 15.1907 20.6534 21.8790 22.5601 23.1216 23.2487 23.5140 24.0911 24.4978 25.0312 25.2537 25.4841 25.6696 26.3506 26.7479 27.0227 27.3769 27.4900 27.9116 28.4339 28.7502 29.2242 29.6824 30.3729 30.8729 31.0877 31.3865 31.6124 31.8727 32.0453 32.3784 32.5941 32.6767 32.9797 33.2092 33.3847 33.7357 33.9180 34.3303 34.8626 35.2937 35.5411 35.8159 36.0514 36.4707 37.0906 37.4318 37.6993 37.9836 38.8054 40.1866 41.2010 42.1832 45.0515 46.2703 46.5733 46.8822 46.9987 47.4035 47.7499 47.7862 47.9435 48.0427 48.1331 48.1804 48.2433 48.4111 48.4684 48.5492 48.6739 48.7143 49.1790 49.2411 49.3202 49.4320 49.5600 50.0036 51.1342 51.4941 51.7084 52.3174 52.9388 53.0919 53.2241 54.1013 54.3792 56.6175 62.5442 66.0700 66.4417 66.8791 67.7012 68.0652 68.6059 68.9245 69.3840 70.8758 72.9092 73.2075 74.0734 74.2557 75.0997 75.5879 75.8527 78.7931 79.4522 83.4367 87.3710 89.0159 89.0950 270.5890 687.8203 689.6048 692.1732 694.5383 695.6963 695.8330 698.6759 890.1113 891.0546 898.7065 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.913917 0.504758 0.505862 0.480237 -0.908108 0.464397 -0.770682 0.521526 0.471363 0.482138 -0.903635 0.472103 -0.885071 0.472995 0.470424 -0.908247 0.476902 0.471586 -0.892607 0.476529 0.479943 0.684046 -0.428820 -0.408716 -0.415005 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9139 0.4952 0.4941 0.5198 8.9081 0.5356 8.7707 0.4785 0.5286 0.5179 8.9036 0.5279 8.8851 0.5270 0.5296 8.9082 0.5231 0.5284 8.8926 0.5235 0.5201 4.3160 9.4288 9.4087 9.4150 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9139 0.5048 0.5059 0.4802 -0.9081 0.4644 -0.7707 0.5215 0.4714 0.4821 -0.9036 0.4721 -0.8851 0.4730 0.4704 -0.9082 0.4769 0.4716 -0.8926 0.4765 0.4799 0.6840 -0.4288 -0.4087 -0.4150 1.6701 0.7721 0.7697 0.7933 1.6454 0.7684 1.8715 0.7524 0.7994 0.7476 1.6671 0.7644 1.6740 0.7869 0.7654 1.6584 0.7998 0.7646 1.7104 0.7574 0.7936 3.6906 0.9741 0.9878 0.9756 1.6701 0.7721 0.7697 0.7933 1.6454 0.7684 1.8715 0.7524 0.7994 0.7476 1.6671 0.7644 1.6740 0.7869 0.7654 1.6584 0.7998 0.7646 1.7104 0.7574 0.7936 3.6906 0.9741 0.9878 0.9756 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5367 0.5249 0.5351 0.2342 0.2431 0.6355 0.1557 0.7698 0.6660 0.1803 0.2122 0.7384 0.8829 0.1321 0.7586 0.7124 0.7615 0.1663 0.6190 0.7591 0.7561 0.6248 0.8590 0.9574 0.9262 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009568609 -857.950344680347 22.46226 -18.85128 3.61098 4.02335 -4.41291 -0.38956 -3.20508 3.43188 0.22680 3.63901 9.24963 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3301,1.971,1.0489;.9541,1.1993,1.3324;.5014,2.188,.0466;2.0445,-.4422,.9335;2.6029,.9047,-2.2854;3.4376,1.3136,-2.0351;-2.0053,.9963,1.1732;-.6259,1.6022,1.1172;2.5306,.1161,-1.7077;-2.2947,.9506,2.0912;1.7949,.0371,1.7615;1.1895,-.5607,2.2154;.1941,-2.7824,-.8139;-.3611,-2.4504,-.0954;-.245,-2.4625,-1.609;.7005,2.5132,-1.3745;1.4166,1.9211,-1.7304;-.1025,2.2326,-1.8282;2.3487,-1.2003,-.5506;3.1239,-1.7704,-.5071;1.5773,-1.8054,-.6855;-2.1933,-.2596,.4586;-1.5108,-1.3254,1.1082;-3.5477,-.6017,.3736;-1.6687,-.0973,-.8268; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.9369505362 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 2.117e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.079 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3301,1.971,1.0489;.9541,1.1993,1.3324;.5014,2.188,.0466;2.0445,-.4422,.9335;2.6029,.9047,-2.2854;3.4376,1.3136,-2.0351;-2.0053,.9963,1.1732;-.6259,1.6022,1.1172;2.5306,.1161,-1.7077;-2.2947,.9506,2.0912;1.7949,.0371,1.7615;1.1895,-.5607,2.2154;.1941,-2.7824,-.8139;-.3611,-2.4504,-.0954;-.245,-2.4625,-1.609;.7005,2.5132,-1.3745;1.4166,1.9211,-1.7304;-.1025,2.2326,-1.8282;2.3487,-1.2003,-.5506;3.1239,-1.7704,-.5071;1.5773,-1.8054,-.6855;-2.1933,-.2596,.4586;-1.5108,-1.3254,1.1082;-3.5477,-.6017,.3736;-1.6687,-.0973,-.8268; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1778 GEPOL Volume 1155.0046 GEPOL Surface-area 866.3985 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02420049 792.93695054 -1650.96115102 -2769.32668841 1118.36553739 -0.07629131 -1710.73651948 852.71231899 2.00622939 50.999973059907 50.999973059907 101.999946119814 -54.243979127040 -4.637032741618 -58.881011868658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4548 -681.3061 -681.2267 -531.3293 -530.5822 -530.5419 -530.5360 -530.4913 -530.2397 -530.1896 -191.7479 -35.2937 -34.0198 -33.9533 -31.8216 -30.7967 -30.5702 -30.4398 -30.1526 -29.9431 -29.8698 -17.1818 -17.1142 -16.9995 -16.3412 -16.2529 -16.1996 -16.1725 -16.0417 -15.7079 -14.9441 -14.7901 -13.5284 -13.4077 -13.0639 -12.8185 -12.6270 -12.4865 -12.4203 -12.2331 -11.8372 -11.7535 -11.6965 -11.2506 -11.0051 -10.4949 -10.4425 -10.3646 -10.3098 -10.1218 -10.0318 2.9126 4.0673 4.2344 4.5069 4.9825 5.3026 6.4804 6.9295 7.3952 7.7903 7.8333 8.3889 8.7350 9.0882 9.5782 9.9269 10.3413 10.5006 12.7476 12.9810 13.6752 15.1938 20.6546 21.8829 22.5618 23.1173 23.2482 23.5152 24.0940 24.4931 25.0302 25.2517 25.4846 25.6682 26.3478 26.7421 27.0176 27.3738 27.4849 27.9079 28.4331 28.7520 29.2241 29.6908 30.3701 30.8722 31.0874 31.3889 31.6069 31.8726 32.0677 32.3738 32.5944 32.6862 32.9773 33.2128 33.3978 33.7374 33.9173 34.3279 34.8664 35.2914 35.5375 35.8180 36.0507 36.4634 37.0894 37.4290 37.6965 37.9840 38.7946 40.1870 41.2048 42.1894 45.0530 46.2679 46.5797 46.8833 47.0023 47.4086 47.7524 47.7905 47.9424 48.0422 48.1321 48.1781 48.2438 48.4138 48.4713 48.5516 48.6751 48.7197 49.1835 49.2428 49.3218 49.4400 49.5587 50.0102 51.1355 51.4946 51.7233 52.3198 52.9360 53.0975 53.2395 54.0951 54.3776 56.6108 62.5490 66.0818 66.5015 66.8837 67.6955 68.0657 68.6069 68.9223 69.3824 70.8810 72.9315 73.2115 74.0786 74.2640 75.1120 75.5874 75.8479 78.7894 79.4443 83.4380 87.3748 89.0133 89.1058 270.5936 687.8454 689.6061 692.1984 694.5329 695.6957 695.8386 698.6697 890.1079 891.0544 898.7041 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.913925 0.504771 0.505913 0.480277 -0.908132 0.464391 -0.770637 0.521515 0.471368 0.482082 -0.903667 0.472118 -0.885526 0.473117 0.470388 -0.908224 0.476963 0.471617 -0.892523 0.476531 0.479934 0.683885 -0.428512 -0.408833 -0.414890 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9139 0.4952 0.4941 0.5197 8.9081 0.5356 8.7706 0.4785 0.5286 0.5179 8.9037 0.5279 8.8855 0.5269 0.5296 8.9082 0.5230 0.5284 8.8925 0.5235 0.5201 4.3161 9.4285 9.4088 9.4149 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9139 0.5048 0.5059 0.4803 -0.9081 0.4644 -0.7706 0.5215 0.4714 0.4821 -0.9037 0.4721 -0.8855 0.4731 0.4704 -0.9082 0.4770 0.4716 -0.8925 0.4765 0.4799 0.6839 -0.4285 -0.4088 -0.4149 1.6701 0.7721 0.7696 0.7933 1.6454 0.7684 1.8714 0.7524 0.7994 0.7476 1.6671 0.7643 1.6735 0.7871 0.7654 1.6585 0.7998 0.7646 1.7106 0.7574 0.7936 3.6907 0.9747 0.9876 0.9758 1.6701 0.7721 0.7696 0.7933 1.6454 0.7684 1.8714 0.7524 0.7994 0.7476 1.6671 0.7643 1.6735 0.7871 0.7654 1.6585 0.7998 0.7646 1.7106 0.7574 0.7936 3.6907 0.9747 0.9876 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5365 0.5246 0.5356 0.2343 0.2433 0.6353 0.1559 0.7698 0.6659 0.1804 0.2118 0.7384 0.8832 0.1322 0.7586 0.7115 0.7616 0.1664 0.6189 0.7590 0.7560 0.6248 0.8585 0.9573 0.9264 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 8 18 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009571407 -857.950353127844 22.45500 -18.84431 3.61069 4.02340 -4.41096 -0.38755 -3.19215 3.41497 0.22282 3.63826 9.24771 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3301,1.971,1.0489;.9541,1.1993,1.3324;.5014,2.188,.0466;2.0445,-.4422,.9335;2.6029,.9047,-2.2854;3.4376,1.3136,-2.0351;-2.0053,.9963,1.1732;-.6259,1.6022,1.1172;2.5306,.1161,-1.7077;-2.2947,.9506,2.0912;1.7949,.0371,1.7615;1.1895,-.5607,2.2154;.1941,-2.7824,-.8139;-.3611,-2.4504,-.0954;-.245,-2.4625,-1.609;.7005,2.5132,-1.3745;1.4166,1.9211,-1.7304;-.1025,2.2326,-1.8282;2.3487,-1.2003,-.5506;3.1239,-1.7704,-.5071;1.5773,-1.8054,-.6855;-2.1933,-.2596,.4586;-1.5108,-1.3254,1.1082;-3.5477,-.6017,.3736;-1.6687,-.0973,-.8268; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.9369505362 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 2.117e-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 0.027 sec Total time needed 0.039 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3301,1.971,1.0489;.9541,1.1993,1.3324;.5014,2.188,.0466;2.0445,-.4422,.9335;2.6029,.9047,-2.2854;3.4376,1.3136,-2.0351;-2.0053,.9963,1.1732;-.6259,1.6022,1.1172;2.5306,.1161,-1.7077;-2.2947,.9506,2.0912;1.7949,.0371,1.7615;1.1895,-.5607,2.2154;.1941,-2.7824,-.8139;-.3611,-2.4504,-.0954;-.245,-2.4625,-1.609;.7005,2.5132,-1.3745;1.4166,1.9211,-1.7304;-.1025,2.2326,-1.8282;2.3487,-1.2003,-.5506;3.1239,-1.7704,-.5071;1.5773,-1.8054,-.6855;-2.1933,-.2596,.4586;-1.5108,-1.3254,1.1082;-3.5477,-.6017,.3736;-1.6687,-.0973,-.8268; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1778 GEPOL Volume 1155.0046 GEPOL Surface-area 866.3985 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02420057 792.93695054 -1650.96115110 -2769.32607775 1118.36492665 -0.07630390 -1710.73577528 852.71157471 2.00623027 50.999973065856 50.999973065856 101.999946131713 -54.244000136754 -4.637035396141 -58.881035532895 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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25.4846 25.6686 26.3473 26.7419 27.0177 27.3737 27.4849 27.9083 28.4332 28.7520 29.2239 29.6907 30.3705 30.8719 31.0876 31.3889 31.6076 31.8727 32.0675 32.3744 32.5945 32.6865 32.9780 33.2129 33.3983 33.7372 33.9179 34.3284 34.8662 35.2917 35.5384 35.8183 36.0520 36.4640 37.0899 37.4291 37.6981 37.9844 38.7947 40.1873 41.2049 42.1909 45.0544 46.2701 46.5792 46.8830 47.0010 47.4083 47.7522 47.7904 47.9426 48.0420 48.1317 48.1787 48.2432 48.4136 48.4706 48.5513 48.6749 48.7200 49.1850 49.2427 49.3224 49.4396 49.5590 50.0089 51.1360 51.4951 51.7239 52.3198 52.9357 53.0975 53.2394 54.0949 54.3776 56.6121 62.5507 66.0829 66.5013 66.8859 67.6963 68.0657 68.6069 68.9227 69.3820 70.8824 72.9307 73.2117 74.0784 74.2637 75.1117 75.5868 75.8482 78.7882 79.4432 83.4392 87.3771 89.0144 89.1085 270.5963 687.8432 689.6063 692.1955 694.5326 695.6966 695.8384 698.6657 890.1192 891.0528 898.7094 -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 O H H H O H O H H H O H O H H O H 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