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:.9167,2.0347,.1438;1.719,1.6927,.682;1.0911,1.8731,-.8626;2.9529,1.6582,2.3042;1.0233,-.8169,2.5535;.8824,-.9499,3.4964;-.8538,.4196,.9421;.1328,1.4184,.4253;1.026,-1.7142,2.1462;-.2948,-.0114,1.6233;2.7707,1.0399,1.5884;2.2397,.3225,2.0019;.8923,-3.2202,1.2989;1.2063,-2.994,.4159;-.0632,-3.2876,1.1904;1.2511,1.639,-2.3264;.3265,1.7407,-2.6656;1.4435,.6983,-2.4183;-1.3261,1.8881,-3.0399;-1.5752,2.7683,-2.7379;-1.716,1.2929,-2.3861;-1.3554,-.5656,-.0021;-.3218,-1.1151,-.7817;-2.0194,-1.615,.6602;-2.2734,.0678,-.8652; 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 796.5323361508 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 2.026e-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 0.018 sec Total time needed 0.030 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:.9167,2.0347,.1438;1.719,1.6927,.682;1.0911,1.8731,-.8626;2.9529,1.6582,2.3042;1.0233,-.8169,2.5535;.8824,-.9499,3.4964;-.8538,.4196,.9421;.1328,1.4184,.4253;1.026,-1.7142,2.1462;-.2948,-.0114,1.6233;2.7707,1.0399,1.5884;2.2397,.3225,2.0019;.8923,-3.2202,1.2989;1.2063,-2.994,.4159;-.0632,-3.2876,1.1904;1.2511,1.639,-2.3264;.3265,1.7407,-2.6656;1.4435,.6983,-2.4183;-1.3261,1.8881,-3.0399;-1.5752,2.7683,-2.7379;-1.716,1.2929,-2.3861;-1.3554,-.5656,-.0021;-.3218,-1.1151,-.7817;-2.0194,-1.615,.6602;-2.2734,.0678,-.8652; 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 1780 GEPOL Volume 1161.4780 GEPOL Surface-area 858.6173 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02188359 796.53233615 -1654.55421974 -2777.09394399 1122.53972425 -0.07709589 -1710.71050349 852.68861990 2.00625464 50.999996192450 50.999996192450 101.999992384900 -54.238726608316 -4.635348597530 -58.874075205846 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 -681.4173 -681.1877 -681.1713 -531.4123 -530.6266 -530.5716 -530.5587 -530.5334 -530.4961 -529.8866 -191.6230 -35.2279 -33.9731 -33.8283 -31.8854 -30.7530 -30.6799 -30.4749 -30.2157 -30.1803 -29.5616 -17.2653 -17.0362 -16.8009 -16.3569 -16.2434 -16.2359 -16.1646 -16.1541 -15.5945 -14.8388 -14.7313 -13.5967 -13.1639 -12.9977 -12.9141 -12.6835 -12.4918 -12.3708 -12.2612 -11.9731 -11.6944 -11.6068 -11.1754 -10.9382 -10.6439 -10.4375 -10.3644 -10.2906 -10.2507 -9.8177 3.0255 3.5667 4.1996 4.8189 5.1301 5.7640 6.0851 6.4585 7.4826 7.8434 7.9381 8.1852 8.6256 9.0007 9.3263 9.6130 10.2642 10.6503 12.7234 13.3471 14.2117 15.2188 21.2260 21.8090 22.5157 23.0022 23.8355 23.9942 24.2641 24.3797 24.9850 25.2511 25.4050 25.8083 26.2172 26.5346 26.9103 27.1995 27.6828 27.8234 28.2371 28.7582 29.3088 29.8675 30.1371 30.7598 31.0163 31.4611 31.4868 31.6478 31.8574 32.2144 32.3782 32.6927 32.9604 33.1392 33.6383 33.8351 34.4116 34.4539 34.8908 35.3286 35.4572 36.4377 36.7178 36.7603 37.0563 37.6304 37.7548 38.3336 38.9259 40.7094 40.9548 42.4118 45.0212 46.4497 46.5745 46.7591 47.0202 47.4358 47.7116 47.8604 47.9149 48.0169 48.1205 48.1588 48.2875 48.3495 48.4172 48.5090 48.6329 48.8060 48.8591 49.2657 49.4094 49.5053 49.9230 50.2725 50.6652 51.4875 51.6589 52.6698 53.1606 53.2584 53.8458 54.9042 55.9967 57.8992 62.9572 65.0160 66.2295 66.7151 67.4596 68.0866 68.4553 69.1841 69.8152 70.7511 72.4472 72.7040 73.2121 73.7526 74.5385 74.7986 75.0585 78.0548 78.8762 84.2600 87.4567 89.1289 89.4245 270.8337 687.0657 688.9475 691.4258 694.1610 694.7528 696.6646 698.5925 890.6658 891.4419 899.0960 -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 -0.910501 0.500601 0.506115 0.474210 -0.894188 0.474864 -0.807816 0.518673 0.477731 0.486276 -0.898051 0.477779 -0.867637 0.471750 0.473187 -0.900460 0.476367 0.473174 -0.885824 0.471597 0.470328 0.670936 -0.423102 -0.419939 -0.416071 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 8.9105 0.4994 0.4939 0.5258 8.8942 0.5251 8.8078 0.4813 0.5223 0.5137 8.8981 0.5222 8.8676 0.5282 0.5268 8.9005 0.5236 0.5268 8.8858 0.5284 0.5297 4.3291 9.4231 9.4199 9.4161 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 -0.9105 0.5006 0.5061 0.4742 -0.8942 0.4749 -0.8078 0.5187 0.4777 0.4863 -0.8981 0.4778 -0.8676 0.4718 0.4732 -0.9005 0.4764 0.4732 -0.8858 0.4716 0.4703 0.6709 -0.4231 -0.4199 -0.4161 1.6727 0.7784 0.7712 0.7600 1.7008 0.7598 1.8339 0.7558 0.7941 0.7760 1.6729 0.7934 1.6932 0.7661 0.7678 1.6727 0.7978 0.7631 1.6695 0.7622 0.7891 3.7122 0.9727 0.9724 0.9864 1.6727 0.7784 0.7712 0.7600 1.7008 0.7598 1.8339 0.7558 0.7941 0.7760 1.6729 0.7934 1.6932 0.7661 0.7678 1.6727 0.7978 0.7631 1.6695 0.7622 0.7891 3.7122 0.9727 0.9724 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5514 0.5290 0.5207 0.2261 0.2408 0.7606 0.7579 0.6379 0.1253 0.1352 0.2296 0.6419 0.9071 0.1538 0.6553 0.7572 0.7505 0.6347 0.7583 0.1635 0.7643 0.7141 0.9181 0.9232 0.8815 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009736026 -857.947273978495 15.06618 -12.56277 2.50340 7.38828 -6.48563 0.90266 3.79719 -1.99495 1.80224 3.21402 8.16938 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:.9164,2.0332,.1452;1.7194,1.6897,.6819;1.0899,1.874,-.8618;2.9554,1.6598,2.3031;1.0253,-.8157,2.5544;.8845,-.949,3.4971;-.855,.4163,.9401;.1324,1.4163,.4248;1.0288,-1.7132,2.1478;-.2959,-.0147,1.621;2.7724,1.0403,1.5881;2.2423,.3234,2.0034;.894,-3.2191,1.3006;1.2002,-2.9917,.4158;-.0619,-3.2875,1.1992;1.2513,1.641,-2.3249;.3263,1.7404,-2.6637;1.447,.7016,-2.4208;-1.3262,1.8895,-3.0398;-1.5739,2.769,-2.7351;-1.7171,1.2927,-2.3879;-1.3575,-.5675,-.0049;-.3247,-1.1177,-.7854;-2.0233,-1.6166,.6553;-2.2752,.07,-.8667; 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 796.3267160906 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 2.027e-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 0.022 sec Total time needed 0.035 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:.9164,2.0332,.1452;1.7194,1.6897,.6819;1.0899,1.874,-.8618;2.9554,1.6598,2.3031;1.0253,-.8157,2.5544;.8845,-.949,3.4971;-.855,.4163,.9401;.1324,1.4163,.4248;1.0288,-1.7132,2.1478;-.2959,-.0147,1.621;2.7724,1.0403,1.5881;2.2423,.3234,2.0034;.894,-3.2191,1.3006;1.2002,-2.9917,.4158;-.0619,-3.2875,1.1992;1.2513,1.641,-2.3249;.3263,1.7404,-2.6637;1.447,.7016,-2.4208;-1.3262,1.8895,-3.0398;-1.5739,2.769,-2.7351;-1.7171,1.2927,-2.3879;-1.3575,-.5675,-.0049;-.3247,-1.1177,-.7854;-2.0233,-1.6166,.6553;-2.2752,.07,-.8667; 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 1161.6869 GEPOL Surface-area 858.8041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02184354 796.32671609 -1654.34855963 -2776.67963699 1122.33107736 -0.07714904 -1710.71099455 852.68915101 2.00625397 50.999995473081 50.999995473081 101.999990946161 -54.238827967475 -4.635316507279 -58.874144474753 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 -681.4101 -681.1883 -681.1717 -531.4095 -530.6306 -530.5723 -530.5604 -530.5337 -530.4962 -529.8896 -191.6243 -35.2238 -33.9696 -33.8293 -31.8832 -30.7574 -30.6832 -30.4771 -30.2180 -30.1825 -29.5636 -17.2637 -17.0370 -16.7994 -16.3556 -16.2437 -16.2358 -16.1671 -16.1585 -15.5951 -14.8376 -14.7287 -13.5961 -13.1647 -12.9967 -12.9147 -12.6835 -12.4910 -12.3701 -12.2613 -11.9753 -11.6951 -11.6067 -11.1755 -10.9390 -10.6441 -10.4393 -10.3660 -10.2923 -10.2519 -9.8191 3.0247 3.5665 4.1995 4.8200 5.1297 5.7672 6.0848 6.4562 7.4822 7.8459 7.9333 8.1804 8.6272 9.0017 9.3242 9.6088 10.2648 10.6475 12.7181 13.3493 14.2095 15.2134 21.2234 21.8111 22.5126 23.0013 23.8351 23.9974 24.2654 24.3794 24.9881 25.2540 25.4029 25.8115 26.2159 26.5319 26.9149 27.1991 27.6851 27.8253 28.2453 28.7593 29.3070 29.8704 30.1361 30.7519 31.0166 31.4619 31.4875 31.6489 31.8566 32.2142 32.3780 32.6995 32.9668 33.1301 33.6401 33.8310 34.4040 34.4530 34.8886 35.3216 35.4469 36.4356 36.7194 36.7573 37.0570 37.6365 37.7457 38.3429 38.9169 40.7147 40.9580 42.4043 45.0206 46.4511 46.5596 46.7590 47.0173 47.4279 47.7088 47.8584 47.9150 48.0169 48.1201 48.1570 48.2862 48.3466 48.4167 48.5073 48.6325 48.8045 48.8569 49.2651 49.3946 49.5032 49.9205 50.2698 50.6642 51.4849 51.6557 52.6723 53.1505 53.2567 53.8459 54.8914 56.0009 57.8910 62.9547 65.0260 66.2237 66.7133 67.4672 68.0808 68.4707 69.1730 69.7986 70.7490 72.4613 72.7119 73.2142 73.7445 74.5386 74.8017 75.0416 78.0680 78.8653 84.2497 87.4490 89.1308 89.4032 270.8250 687.0661 688.9473 691.4236 694.1622 694.7491 696.6575 698.5937 890.6552 891.4368 899.0860 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 -0.910565 0.500619 0.506135 0.474248 -0.894202 0.474825 -0.807678 0.518658 0.477682 0.486198 -0.897976 0.477804 -0.867644 0.471776 0.473153 -0.900447 0.476429 0.473189 -0.885846 0.471593 0.470287 0.671200 -0.423190 -0.419660 -0.416587 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 8.9106 0.4994 0.4939 0.5258 8.8942 0.5252 8.8077 0.4813 0.5223 0.5138 8.8980 0.5222 8.8676 0.5282 0.5268 8.9004 0.5236 0.5268 8.8858 0.5284 0.5297 4.3288 9.4232 9.4197 9.4166 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 -0.9106 0.5006 0.5061 0.4742 -0.8942 0.4748 -0.8077 0.5187 0.4777 0.4862 -0.8980 0.4778 -0.8676 0.4718 0.4732 -0.9004 0.4764 0.4732 -0.8858 0.4716 0.4703 0.6712 -0.4232 -0.4197 -0.4166 1.6727 0.7784 0.7711 0.7600 1.7007 0.7598 1.8340 0.7558 0.7941 0.7761 1.6730 0.7934 1.6931 0.7662 0.7677 1.6727 0.7977 0.7631 1.6695 0.7622 0.7891 3.7118 0.9726 0.9727 0.9857 1.6727 0.7784 0.7711 0.7600 1.7007 0.7598 1.8340 0.7558 0.7941 0.7761 1.6730 0.7934 1.6931 0.7662 0.7677 1.6727 0.7977 0.7631 1.6695 0.7622 0.7891 3.7118 0.9726 0.9727 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5511 0.5290 0.5209 0.2263 0.2408 0.7605 0.7579 0.6381 0.1252 0.1352 0.2294 0.6421 0.9073 0.1537 0.6553 0.7571 0.7507 0.6347 0.7584 0.1635 0.7643 0.7140 0.9180 0.9238 0.8807 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 11 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009731545 -857.947290078513 15.08768 -12.57976 2.50793 7.39577 -6.49495 0.90082 3.82571 -2.01558 1.81013 3.22145 8.18827 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:.9164,2.0332,.1452;1.7194,1.6897,.6819;1.0899,1.874,-.8618;2.9554,1.6598,2.3031;1.0253,-.8157,2.5544;.8845,-.949,3.4971;-.855,.4163,.9401;.1324,1.4163,.4248;1.0288,-1.7132,2.1478;-.2959,-.0147,1.621;2.7724,1.0403,1.5881;2.2423,.3234,2.0034;.894,-3.2191,1.3006;1.2002,-2.9917,.4158;-.0619,-3.2875,1.1992;1.2513,1.641,-2.3249;.3263,1.7404,-2.6637;1.447,.7016,-2.4208;-1.3262,1.8895,-3.0398;-1.5739,2.769,-2.7351;-1.7171,1.2927,-2.3879;-1.3575,-.5675,-.0049;-.3247,-1.1177,-.7854;-2.0233,-1.6166,.6553;-2.2752,.07,-.8667; 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 796.3267160906 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 2.027e-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 0.015 sec Total time needed 0.029 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:.9164,2.0332,.1452;1.7194,1.6897,.6819;1.0899,1.874,-.8618;2.9554,1.6598,2.3031;1.0253,-.8157,2.5544;.8845,-.949,3.4971;-.855,.4163,.9401;.1324,1.4163,.4248;1.0288,-1.7132,2.1478;-.2959,-.0147,1.621;2.7724,1.0403,1.5881;2.2423,.3234,2.0034;.894,-3.2191,1.3006;1.2002,-2.9917,.4158;-.0619,-3.2875,1.1992;1.2513,1.641,-2.3249;.3263,1.7404,-2.6637;1.447,.7016,-2.4208;-1.3262,1.8895,-3.0398;-1.5739,2.769,-2.7351;-1.7171,1.2927,-2.3879;-1.3575,-.5675,-.0049;-.3247,-1.1177,-.7854;-2.0233,-1.6166,.6553;-2.2752,.07,-.8667; 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 1161.6869 GEPOL Surface-area 858.8041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02184286 796.32671609 -1654.34855895 -2776.67970702 1122.33114807 -0.07714927 -1710.71100402 852.68916116 2.00625396 50.999995513203 50.999995513203 101.999991026406 -54.238872171638 -4.635319065388 -58.874191237026 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4181 -681.1884 -681.1729 -531.4148 -530.6188 -530.5695 -530.5627 -530.5319 -530.4946 -529.8870 -191.6256 -35.2252 -33.9715 -33.8298 -31.8849 -30.7554 -30.6814 -30.4765 -30.2169 -30.1814 -29.5628 -17.2646 -17.0383 -16.8003 -16.3558 -16.2428 -16.2351 -16.1653 -16.1559 -15.5954 -14.8384 -14.7297 -13.5964 -13.1642 -12.9973 -12.9138 -12.6835 -12.4917 -12.3703 -12.2611 -11.9755 -11.6959 -11.6078 -11.1765 -10.9389 -10.6443 -10.4375 -10.3644 -10.2914 -10.2513 -9.8187 3.0252 3.5671 4.1998 4.8205 5.1299 5.7677 6.0856 6.4561 7.4825 7.8459 7.9333 8.1803 8.6275 9.0020 9.3248 9.6083 10.2642 10.6470 12.7176 13.3488 14.2090 15.2127 21.2229 21.8111 22.5130 23.0020 23.8350 23.9968 24.2660 24.3795 24.9887 25.2553 25.4029 25.8116 26.2161 26.5325 26.9159 27.1993 27.6854 27.8256 28.2458 28.7593 29.3073 29.8716 30.1375 30.7529 31.0170 31.4624 31.4876 31.6493 31.8572 32.2141 32.3778 32.6992 32.9667 33.1298 33.6400 33.8308 34.4037 34.4528 34.8883 35.3213 35.4469 36.4354 36.7192 36.7570 37.0569 37.6365 37.7453 38.3427 38.9169 40.7143 40.9582 42.4041 45.0201 46.4510 46.5589 46.7584 47.0165 47.4289 47.7096 47.8590 47.9154 48.0173 48.1199 48.1578 48.2868 48.3490 48.4174 48.5083 48.6325 48.8052 48.8588 49.2651 49.3941 49.5032 49.9195 50.2698 50.6646 51.4853 51.6563 52.6727 53.1503 53.2566 53.8460 54.8913 56.0006 57.8911 62.9545 65.0289 66.2236 66.7130 67.4667 68.0802 68.4713 69.1733 69.7988 70.7485 72.4639 72.7118 73.2145 73.7443 74.5390 74.8020 75.0418 78.0670 78.8644 84.2495 87.4483 89.1302 89.4017 270.8239 687.0714 688.9495 691.4254 694.1638 694.7504 696.6592 698.5911 890.6525 891.4337 899.0838 -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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