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:.8421,1.4855,1.2217;1.1602,.6394,1.744;1.4331,1.6255,.3797;1.6499,-1.2854,1.8474;-.2862,2.4328,-2.1197;-.5064,3.3695,-2.0779;-1.4755,1.0249,.1633;-.0874,1.2986,.8628;-.7952,2.0253,-1.4006;-2.1422,1.469,.6991;1.5833,-.5348,2.4969;.8468,-.77,3.0738;1.87,-.8862,-1.5552;2.1326,-1.2754,-2.3952;.9078,-.8091,-1.6034;2.104,1.815,-.9377;1.3299,2.1336,-1.457;2.2142,.889,-1.2312;1.7196,-2.4944,.7032;1.8619,-1.9984,-.1274;.8033,-2.7865,.6511;-1.8097,-.3772,-.1065;-1.4907,-1.2005,.9832;-3.1604,-.5314,-.414;-1.0336,-.7776,-1.214; 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 812.1569353344 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 2.036e-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 0.025 sec Total time needed 0.037 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:.8421,1.4855,1.2217;1.1602,.6394,1.744;1.4331,1.6255,.3797;1.6499,-1.2854,1.8474;-.2862,2.4328,-2.1197;-.5064,3.3695,-2.0779;-1.4755,1.0249,.1633;-.0874,1.2986,.8628;-.7952,2.0253,-1.4006;-2.1422,1.469,.6991;1.5833,-.5348,2.4969;.8468,-.77,3.0738;1.87,-.8862,-1.5552;2.1326,-1.2754,-2.3952;.9078,-.8091,-1.6034;2.104,1.815,-.9377;1.3299,2.1336,-1.457;2.2142,.889,-1.2312;1.7196,-2.4944,.7032;1.8619,-1.9984,-.1274;.8033,-2.7865,.6511;-1.8097,-.3772,-.1065;-1.4907,-1.2005,.9832;-3.1604,-.5314,-.414;-1.0336,-.7776,-1.214; 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 1771 GEPOL Volume 1152.2036 GEPOL Surface-area 847.1391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02653675 812.15693533 -1670.18347209 -2807.32067736 1137.13720527 -0.07439289 -1710.72379266 852.69725591 2.00624991 51.000030209896 51.000030209896 102.000060419793 -54.238961741067 -4.636860750249 -58.875822491316 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 -681.5200 -681.3315 -681.2781 -531.4234 -530.8051 -530.5635 -530.3480 -530.3450 -530.3322 -530.3038 -191.8111 -35.3822 -34.1243 -33.9872 -31.8886 -30.8270 -30.6251 -30.3567 -30.1184 -30.0480 -29.8558 -17.2990 -17.1918 -16.9521 -16.5309 -16.2637 -16.1483 -16.0439 -15.9500 -15.6931 -14.9837 -14.9103 -13.5649 -13.2024 -13.0299 -12.7558 -12.6934 -12.5841 -12.4958 -12.2885 -12.0474 -11.8520 -11.7894 -11.2894 -11.0166 -10.5998 -10.4512 -10.3218 -10.1793 -10.1308 -10.1019 2.8175 3.8724 4.1955 4.8940 5.0715 6.0886 6.3971 7.0784 7.1961 7.4388 7.7617 8.2132 8.7454 8.9865 9.1440 9.6236 10.3923 10.9248 12.3996 13.2722 13.8683 15.1228 20.7150 22.0973 22.5139 23.0103 23.3391 23.7382 24.1552 24.4388 25.1226 25.3903 25.9068 26.2768 26.5956 26.7655 26.8232 27.3354 27.8519 27.9899 28.4364 28.7341 29.4197 29.9769 30.2211 30.8446 31.0724 31.1777 31.3642 31.7092 32.0533 32.3666 32.4560 32.8431 33.0707 33.4490 33.6517 33.9553 34.4138 34.5867 35.2799 35.3514 35.4051 36.0983 36.4361 37.0651 37.3311 37.5173 37.8264 38.2492 39.3550 39.6921 41.2563 42.4852 45.2009 46.2809 46.4058 46.7064 47.0748 47.2413 47.6447 47.8690 47.9290 48.0146 48.1248 48.2447 48.2995 48.3993 48.4827 48.5541 48.8181 48.9233 49.1686 49.2891 49.4815 50.0124 50.1090 50.3724 50.9563 51.5937 52.1837 52.4394 52.7597 53.5731 53.6577 54.1142 55.2110 56.8489 62.3792 65.8183 66.4880 66.7971 67.2369 67.7583 68.5827 69.0439 69.2541 70.8181 72.6946 73.0940 73.1515 73.7035 74.1354 74.6138 75.5159 78.2289 78.7791 83.9248 87.5265 88.9365 89.1610 270.7516 688.3096 689.1220 692.0821 693.7095 695.2360 695.8849 698.5750 890.3027 891.0862 898.9021 -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 -0.910962 0.510220 0.498048 0.477256 -0.900275 0.465559 -0.774903 0.517419 0.470966 0.484901 -0.904792 0.474240 -0.870221 0.481687 0.475762 -0.924335 0.463657 0.468611 -0.901703 0.467152 0.464085 0.701414 -0.413212 -0.403903 -0.416672 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 8.9110 0.4898 0.5020 0.5227 8.9003 0.5344 8.7749 0.4826 0.5290 0.5151 8.9048 0.5258 8.8702 0.5183 0.5242 8.9243 0.5363 0.5314 8.9017 0.5328 0.5359 4.2986 9.4132 9.4039 9.4167 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 -0.9110 0.5102 0.4980 0.4773 -0.9003 0.4656 -0.7749 0.5174 0.4710 0.4849 -0.9048 0.4742 -0.8702 0.4817 0.4758 -0.9243 0.4637 0.4686 -0.9017 0.4672 0.4641 0.7014 -0.4132 -0.4039 -0.4167 1.6715 0.7651 0.7802 0.7995 1.6463 0.7687 1.8849 0.7593 0.7903 0.7463 1.6657 0.7610 1.7279 0.7538 0.7831 1.6503 0.8106 0.7994 1.6548 0.8027 0.7736 3.6607 0.9837 0.9950 0.9835 1.6715 0.7651 0.7802 0.7995 1.6463 0.7687 1.8849 0.7593 0.7903 0.7463 1.6657 0.7610 1.7279 0.7538 0.7831 1.6503 0.8106 0.7994 1.6548 0.8027 0.7736 3.6607 0.9837 0.9950 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5141 0.5254 0.5599 0.2492 0.2554 0.6192 0.1789 0.7697 0.6981 0.1495 0.1908 0.7373 0.8284 0.7587 0.7531 0.6990 0.1170 0.1269 0.6611 0.6830 0.6764 0.7636 0.9379 0.9630 0.8701 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 10 11 12 13 12 14 12 17 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010292408 -857.949304983991 17.61786 -16.75687 0.86099 6.98348 -5.84205 1.14143 0.45143 -0.54053 -0.08910 1.43252 3.64117 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:.8427,1.4874,1.2204;1.1596,.6408,1.7423;1.434,1.6269,.3782;1.6517,-1.2844,1.849;-.289,2.4326,-2.122;-.4971,3.3705,-2.0655;-1.4758,1.0236,.1659;-.0869,1.301,.8619;-.8001,2.0235,-1.4051;-2.1433,1.4664,.7021;1.5826,-.5326,2.4965;.8454,-.7679,3.072;1.8677,-.8873,-1.5538;2.1357,-1.2761,-2.3934;.9048,-.8084,-1.6083;2.1036,1.8157,-.939;1.3278,2.1314,-1.4578;2.2135,.889,-1.2308;1.7227,-2.4961,.7067;1.8593,-1.9998,-.1245;.8075,-2.7919,.6565;-1.8081,-.377,-.109;-1.4878,-1.2061,.9759;-3.1626,-.5266,-.4099;-1.0364,-.7733,-1.222; 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 811.9858935835 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 2.039e-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 0.010 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:.8427,1.4874,1.2204;1.1596,.6408,1.7423;1.434,1.6269,.3782;1.6517,-1.2844,1.849;-.289,2.4326,-2.122;-.4971,3.3705,-2.0655;-1.4758,1.0236,.1659;-.0869,1.301,.8619;-.8001,2.0235,-1.4051;-2.1433,1.4664,.7021;1.5826,-.5326,2.4965;.8454,-.7679,3.072;1.8677,-.8873,-1.5538;2.1357,-1.2761,-2.3934;.9048,-.8084,-1.6083;2.1036,1.8157,-.939;1.3278,2.1314,-1.4578;2.2135,.889,-1.2308;1.7227,-2.4961,.7067;1.8593,-1.9998,-.1245;.8075,-2.7919,.6565;-1.8081,-.377,-.109;-1.4878,-1.2061,.9759;-3.1626,-.5266,-.4099;-1.0364,-.7733,-1.222; 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 1774 GEPOL Volume 1152.6924 GEPOL Surface-area 847.3988 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02649894 811.98589358 -1670.01239252 -2806.97311538 1136.96072285 -0.07452873 -1710.71573322 852.68923428 2.00625933 51.000028630997 51.000028630997 102.000057261994 -54.238098211219 -4.636725642489 -58.874823853707 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 -681.5247 -681.3202 -681.2805 -531.4233 -530.8039 -530.5633 -530.3516 -530.3416 -530.3314 -530.3060 -191.8160 -35.3731 -34.1211 -33.9816 -31.8892 -30.8122 -30.6276 -30.3608 -30.1205 -30.0501 -29.8589 -17.2984 -17.1911 -16.9532 -16.5159 -16.2643 -16.1382 -16.0403 -15.9497 -15.6866 -14.9773 -14.9085 -13.5639 -13.2006 -13.0285 -12.7528 -12.6931 -12.5829 -12.4968 -12.2959 -12.0552 -11.8541 -11.7895 -11.2890 -11.0101 -10.5993 -10.4490 -10.3229 -10.1791 -10.1320 -10.1026 2.8141 3.8717 4.1924 4.8956 5.0728 6.0894 6.3849 7.0780 7.1872 7.4350 7.7600 8.2143 8.7368 8.9741 9.1396 9.6262 10.3947 10.9148 12.4039 13.2757 13.8473 15.1044 20.7079 22.0969 22.5173 23.0179 23.3417 23.7381 24.1563 24.4363 25.1089 25.3950 25.9102 26.2730 26.6077 26.7641 26.8325 27.3353 27.8593 27.9923 28.4338 28.7295 29.4226 29.9702 30.2150 30.8384 31.0559 31.1645 31.3558 31.7210 32.0492 32.3798 32.4423 32.8422 33.0719 33.4487 33.6614 33.9571 34.4177 34.5824 35.2833 35.3451 35.4009 36.0995 36.4332 37.0597 37.3168 37.5161 37.8269 38.2348 39.3690 39.6723 41.2743 42.4737 45.2109 46.2291 46.3935 46.7045 47.0696 47.2455 47.6484 47.8714 47.9269 48.0055 48.1261 48.2412 48.3039 48.3958 48.4744 48.5546 48.8127 48.9256 49.1637 49.2484 49.4779 50.0093 50.1066 50.3629 50.9678 51.5977 52.1530 52.4334 52.7565 53.5683 53.6633 54.1194 55.2196 56.8293 62.3889 65.8115 66.4563 66.7540 67.2097 67.7474 68.5685 69.0552 69.2346 70.8045 72.7084 73.1007 73.1194 73.6946 74.1291 74.5973 75.5090 78.2471 78.7856 83.9250 87.5051 88.8821 89.1505 270.7273 688.3072 689.1190 692.0764 693.7072 695.2383 695.8811 698.5759 890.2853 891.0564 898.8753 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 -0.910984 0.510230 0.498061 0.477234 -0.899866 0.465501 -0.774492 0.517294 0.470956 0.484971 -0.904756 0.474246 -0.870083 0.481636 0.475801 -0.924107 0.463532 0.468548 -0.901634 0.467077 0.463996 0.702418 -0.413034 -0.405483 -0.417062 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 8.9110 0.4898 0.5019 0.5228 8.8999 0.5345 8.7745 0.4827 0.5290 0.5150 8.9048 0.5258 8.8701 0.5184 0.5242 8.9241 0.5365 0.5315 8.9016 0.5329 0.5360 4.2976 9.4130 9.4055 9.4171 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 -0.9110 0.5102 0.4981 0.4772 -0.8999 0.4655 -0.7745 0.5173 0.4710 0.4850 -0.9048 0.4742 -0.8701 0.4816 0.4758 -0.9241 0.4635 0.4685 -0.9016 0.4671 0.4640 0.7024 -0.4130 -0.4055 -0.4171 1.6714 0.7651 0.7801 0.7995 1.6469 0.7687 1.8852 0.7595 0.7902 0.7463 1.6658 0.7610 1.7280 0.7539 0.7830 1.6506 0.8107 0.7995 1.6549 0.8027 0.7737 3.6594 0.9842 0.9928 0.9834 1.6714 0.7651 0.7801 0.7995 1.6469 0.7687 1.8852 0.7595 0.7902 0.7463 1.6658 0.7610 1.7280 0.7539 0.7830 1.6506 0.8107 0.7995 1.6549 0.8027 0.7737 3.6594 0.9842 0.9928 0.9834 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5142 0.5251 0.5601 0.2490 0.2557 0.6194 0.1788 0.7698 0.6986 0.1495 0.1908 0.7372 0.8294 0.7587 0.7531 0.6990 0.1170 0.1268 0.6612 0.6830 0.6766 0.7638 0.9383 0.9607 0.8697 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 10 11 12 13 12 14 12 17 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010289693 -857.949325469908 17.62486 -16.74759 0.87727 6.97242 -5.83530 1.13712 0.48397 -0.56154 -0.07757 1.43829 3.65583 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:.8434,1.4899,1.2197;1.1621,.6445,1.7424;1.4345,1.6295,.3769;1.6519,-1.2834,1.8503;-.2902,2.4335,-2.121;-.4939,3.3717,-2.0574;-1.4755,1.0222,.1689;-.0858,1.3004,.862;-.802,2.0242,-1.4048;-2.1444,1.4636,.7046;1.583,-.5303,2.4961;.8453,-.7644,3.0714;1.8649,-.8894,-1.5528;2.134,-1.2782,-2.3924;.9017,-.8103,-1.6087;2.103,1.8149,-.9402;1.327,2.1304,-1.4592;2.2112,.888,-1.2323;1.7258,-2.4986,.7107;1.8594,-2.0016,-.1205;.8111,-2.7959,.6612;-1.8072,-.3761,-.1131;-1.4849,-1.2126,.9653;-3.1644,-.5235,-.4106;-1.0385,-.7668,-1.2308; 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 811.8654653450 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 2.036e-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 0.011 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:.8434,1.4899,1.2197;1.1621,.6445,1.7424;1.4345,1.6295,.3769;1.6519,-1.2834,1.8503;-.2902,2.4335,-2.121;-.4939,3.3717,-2.0574;-1.4755,1.0222,.1689;-.0858,1.3004,.862;-.802,2.0242,-1.4048;-2.1444,1.4636,.7046;1.583,-.5303,2.4961;.8453,-.7644,3.0714;1.8649,-.8894,-1.5528;2.134,-1.2782,-2.3924;.9017,-.8103,-1.6087;2.103,1.8149,-.9402;1.327,2.1304,-1.4592;2.2112,.888,-1.2323;1.7258,-2.4986,.7107;1.8594,-2.0016,-.1205;.8111,-2.7959,.6612;-1.8072,-.3761,-.1131;-1.4849,-1.2126,.9653;-3.1644,-.5235,-.4106;-1.0385,-.7668,-1.2308; 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 1774 GEPOL Volume 1152.9615 GEPOL Surface-area 847.3671 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02648788 811.86546535 -1669.89195323 -2806.73269552 1136.84074230 -0.07461353 -1710.71390273 852.68741485 2.00626147 51.000029460085 51.000029460085 102.000058920170 -54.237795355041 -4.636657549980 -58.874452905022 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 -681.5284 -681.3123 -681.2832 -531.4210 -530.8055 -530.5634 -530.3545 -530.3451 -530.3330 -530.3091 -191.8202 -35.3666 -34.1168 -33.9769 -31.8879 -30.8071 -30.6293 -30.3650 -30.1247 -30.0523 -29.8643 -17.2983 -17.1916 -16.9547 -16.5107 -16.2633 -16.1317 -16.0364 -15.9473 -15.6829 -14.9730 -14.9061 -13.5659 -13.2016 -13.0272 -12.7508 -12.6957 -12.5808 -12.4973 -12.3018 -12.0606 -11.8547 -11.7877 -11.2877 -11.0113 -10.5982 -10.4486 -10.3243 -10.1805 -10.1327 -10.1066 2.8127 3.8712 4.1912 4.8953 5.0738 6.0905 6.3821 7.0775 7.1810 7.4332 7.7561 8.2118 8.7301 8.9704 9.1336 9.6278 10.3936 10.9188 12.4108 13.2767 13.8328 15.0917 20.7043 22.0969 22.5142 23.0178 23.3435 23.7318 24.1591 24.4363 25.1014 25.3934 25.9117 26.2702 26.6161 26.7647 26.8385 27.3375 27.8677 27.9948 28.4291 28.7273 29.4285 29.9699 30.2103 30.8267 31.0550 31.1509 31.3533 31.7298 32.0501 32.3859 32.4347 32.8374 33.0757 33.4404 33.6685 33.9517 34.4188 34.5819 35.2860 35.3439 35.4000 36.0988 36.4286 37.0655 37.3151 37.5099 37.8269 38.2283 39.3644 39.6552 41.2801 42.4848 45.2035 46.2065 46.3880 46.7056 47.0678 47.2452 47.6472 47.8715 47.9223 47.9989 48.1256 48.2375 48.3042 48.3932 48.4680 48.5539 48.8107 48.9234 49.1611 49.2310 49.4748 50.0062 50.1118 50.3548 50.9671 51.5957 52.1343 52.4366 52.7541 53.5678 53.6626 54.1209 55.2134 56.8276 62.4155 65.7906 66.4279 66.7414 67.1910 67.7486 68.5654 69.0543 69.2302 70.8011 72.7109 73.0991 73.1231 73.6869 74.1278 74.5874 75.4954 78.2695 78.7895 83.9320 87.4760 88.8433 89.1561 270.7099 688.3108 689.1216 692.0689 693.6961 695.2387 695.8748 698.5744 890.2763 891.0290 898.8494 -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 -0.911022 0.510200 0.498116 0.477159 -0.899530 0.465479 -0.774025 0.517354 0.470968 0.485150 -0.904718 0.474254 -0.870340 0.481593 0.475837 -0.924006 0.463557 0.468501 -0.901461 0.466987 0.463914 0.703169 -0.412768 -0.407015 -0.417353 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 8.9110 0.4898 0.5019 0.5228 8.8995 0.5345 8.7740 0.4826 0.5290 0.5149 8.9047 0.5257 8.8703 0.5184 0.5242 8.9240 0.5364 0.5315 8.9015 0.5330 0.5361 4.2968 9.4128 9.4070 9.4174 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 -0.9110 0.5102 0.4981 0.4772 -0.8995 0.4655 -0.7740 0.5174 0.4710 0.4851 -0.9047 0.4743 -0.8703 0.4816 0.4758 -0.9240 0.4636 0.4685 -0.9015 0.4670 0.4639 0.7032 -0.4128 -0.4070 -0.4174 1.6715 0.7651 0.7800 0.7996 1.6474 0.7686 1.8856 0.7594 0.7901 0.7462 1.6657 0.7609 1.7275 0.7539 0.7830 1.6508 0.8106 0.7995 1.6550 0.8027 0.7737 3.6583 0.9846 0.9907 0.9832 1.6715 0.7651 0.7800 0.7996 1.6474 0.7686 1.8856 0.7594 0.7901 0.7462 1.6657 0.7609 1.7275 0.7539 0.7830 1.6508 0.8106 0.7995 1.6550 0.8027 0.7737 3.6583 0.9846 0.9907 0.9832 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5146 0.5248 0.5601 0.2487 0.2558 0.6196 0.1786 0.7699 0.6990 0.1495 0.1906 0.7370 0.8308 0.7587 0.7532 0.6987 0.1171 0.1265 0.6611 0.6830 0.6769 0.7639 0.9388 0.9586 0.8690 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 10 11 12 13 12 14 12 17 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010286890 -857.949341220062 17.62587 -16.74317 0.88270 6.96397 -5.82421 1.13976 0.53708 -0.59935 -0.06226 1.44295 3.66768 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:.8434,1.4899,1.2197;1.1621,.6445,1.7424;1.4345,1.6295,.3769;1.6519,-1.2834,1.8503;-.2902,2.4335,-2.121;-.4939,3.3717,-2.0574;-1.4755,1.0222,.1689;-.0858,1.3004,.862;-.802,2.0242,-1.4048;-2.1444,1.4636,.7046;1.583,-.5303,2.4961;.8453,-.7644,3.0714;1.8649,-.8894,-1.5528;2.134,-1.2782,-2.3924;.9017,-.8103,-1.6087;2.103,1.8149,-.9402;1.327,2.1304,-1.4592;2.2112,.888,-1.2323;1.7258,-2.4986,.7107;1.8594,-2.0016,-.1205;.8111,-2.7959,.6612;-1.8072,-.3761,-.1131;-1.4849,-1.2126,.9653;-3.1644,-.5235,-.4106;-1.0385,-.7668,-1.2308; 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 811.8654653450 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 2.036e-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 0.023 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:.8434,1.4899,1.2197;1.1621,.6445,1.7424;1.4345,1.6295,.3769;1.6519,-1.2834,1.8503;-.2902,2.4335,-2.121;-.4939,3.3717,-2.0574;-1.4755,1.0222,.1689;-.0858,1.3004,.862;-.802,2.0242,-1.4048;-2.1444,1.4636,.7046;1.583,-.5303,2.4961;.8453,-.7644,3.0714;1.8649,-.8894,-1.5528;2.134,-1.2782,-2.3924;.9017,-.8103,-1.6087;2.103,1.8149,-.9402;1.327,2.1304,-1.4592;2.2112,.888,-1.2323;1.7258,-2.4986,.7107;1.8594,-2.0016,-.1205;.8111,-2.7959,.6612;-1.8072,-.3761,-.1131;-1.4849,-1.2126,.9653;-3.1644,-.5235,-.4106;-1.0385,-.7668,-1.2308; 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 1774 GEPOL Volume 1152.9615 GEPOL Surface-area 847.3671 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02649233 811.86546535 -1669.89195767 -2806.73283692 1136.84087924 -0.07461339 -1710.71425725 852.68776492 2.00626106 51.000029458908 51.000029458908 102.000058917816 -54.237802789295 -4.636657759809 -58.874460549105 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 -681.5279 -681.3160 -681.2828 -531.4226 -530.8063 -530.5624 -530.3544 -530.3420 -530.3340 -530.3080 -191.8201 -35.3668 -34.1169 -33.9771 -31.8884 -30.8073 -30.6290 -30.3648 -30.1241 -30.0524 -29.8636 -17.2983 -17.1916 -16.9551 -16.5107 -16.2629 -16.1315 -16.0365 -15.9473 -15.6827 -14.9728 -14.9060 -13.5658 -13.2017 -13.0272 -12.7509 -12.6957 -12.5808 -12.4974 -12.3018 -12.0606 -11.8548 -11.7877 -11.2878 -11.0110 -10.5983 -10.4487 -10.3243 -10.1808 -10.1325 -10.1059 2.8127 3.8714 4.1913 4.8956 5.0738 6.0903 6.3820 7.0774 7.1812 7.4332 7.7560 8.2118 8.7300 8.9703 9.1336 9.6277 10.3935 10.9192 12.4112 13.2769 13.8329 15.0917 20.7042 22.0969 22.5141 23.0179 23.3433 23.7318 24.1591 24.4363 25.1015 25.3935 25.9117 26.2703 26.6163 26.7647 26.8386 27.3376 27.8677 27.9950 28.4291 28.7275 29.4285 29.9699 30.2104 30.8267 31.0550 31.1509 31.3534 31.7300 32.0501 32.3861 32.4349 32.8374 33.0758 33.4406 33.6687 33.9517 34.4190 34.5818 35.2861 35.3440 35.3999 36.0989 36.4287 37.0655 37.3151 37.5099 37.8271 38.2283 39.3645 39.6554 41.2803 42.4849 45.2037 46.2065 46.3882 46.7053 47.0676 47.2452 47.6471 47.8716 47.9223 47.9990 48.1256 48.2376 48.3041 48.3932 48.4680 48.5536 48.8108 48.9234 49.1609 49.2310 49.4750 50.0060 50.1121 50.3553 50.9673 51.5959 52.1345 52.4366 52.7541 53.5679 53.6624 54.1209 55.2135 56.8280 62.4162 65.7908 66.4281 66.7414 67.1912 67.7485 68.5656 69.0544 69.2302 70.8014 72.7109 73.0991 73.1231 73.6867 74.1278 74.5874 75.4955 78.2691 78.7893 83.9326 87.4760 88.8431 89.1563 270.7101 688.3104 689.1221 692.0692 693.6971 695.2394 695.8752 698.5736 890.2766 891.0271 898.8488 -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 -0.911054 0.510209 0.498130 0.477149 -0.899494 0.465468 -0.773952 0.517357 0.470958 0.485144 -0.904696 0.474246 -0.870348 0.481585 0.475835 -0.924001 0.463563 0.468494 -0.901463 0.466981 0.463921 0.703163 -0.412760 -0.407080 -0.417353 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 8.9111 0.4898 0.5019 0.5229 8.8995 0.5345 8.7740 0.4826 0.5290 0.5149 8.9047 0.5258 8.8703 0.5184 0.5242 8.9240 0.5364 0.5315 8.9015 0.5330 0.5361 4.2968 9.4128 9.4071 9.4174 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 -0.9111 0.5102 0.4981 0.4771 -0.8995 0.4655 -0.7740 0.5174 0.4710 0.4851 -0.9047 0.4742 -0.8703 0.4816 0.4758 -0.9240 0.4636 0.4685 -0.9015 0.4670 0.4639 0.7032 -0.4128 -0.4071 -0.4174 1.6715 0.7651 0.7800 0.7996 1.6475 0.7686 1.8857 0.7594 0.7901 0.7462 1.6657 0.7609 1.7275 0.7539 0.7830 1.6508 0.8106 0.7995 1.6550 0.8027 0.7737 3.6583 0.9846 0.9906 0.9832 1.6715 0.7651 0.7800 0.7996 1.6475 0.7686 1.8857 0.7594 0.7901 0.7462 1.6657 0.7609 1.7275 0.7539 0.7830 1.6508 0.8106 0.7995 1.6550 0.8027 0.7737 3.6583 0.9846 0.9906 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5146 0.5247 0.5601 0.2487 0.2559 0.6197 0.1786 0.7699 0.6990 0.1495 0.1906 0.7370 0.8309 0.7587 0.7532 0.6987 0.1171 0.1265 0.6611 0.6830 0.6770 0.7639 0.9388 0.9585 0.8689 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 10 11 12 13 12 14 12 17 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010286890 -857.949345668891 17.62587 -16.74315 0.88272 6.96397 -5.82403 1.13994 0.53708 -0.59938 -0.06230 1.44310 3.66808