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:.7555,2.063,.3939;.3984,1.9506,1.3636;1.6948,1.6271,.3329;1.6867,-3.5229,-2.2625;-2.7595,1.4562,2.2478;-2.7373,.8013,1.5371;-.6558,.5375,-1.1205;.1551,1.5132,-.2118;-3.033,2.2713,1.8112;-1.2539,.9837,-1.7283;1.6524,-3.0718,-1.4123;.7101,-2.9859,-1.2333;-.1487,1.781,2.7176;-1.1254,1.6665,2.5884;.1637,.9245,3.0297;2.9861,.9248,.13;2.7739,.369,-.6673;3.0768,.2934,.8557;2.1862,-.4312,-2.0158;2.0489,-1.3736,-1.7828;1.2938,-.0646,-2.0407;-1.2034,-.6803,-.545;-1.3718,-1.6785,-1.5172;-.3136,-1.1336,.4284;-2.4658,-.4487,.0532; 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 793.6195308821 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 2.032e-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 0.025 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:.7555,2.063,.3939;.3984,1.9506,1.3636;1.6948,1.6271,.3329;1.6867,-3.5229,-2.2625;-2.7595,1.4562,2.2478;-2.7373,.8013,1.5371;-.6558,.5375,-1.1205;.1551,1.5132,-.2118;-3.033,2.2713,1.8112;-1.2539,.9837,-1.7283;1.6524,-3.0718,-1.4123;.7101,-2.9859,-1.2333;-.1487,1.781,2.7176;-1.1254,1.6665,2.5884;.1637,.9245,3.0297;2.9861,.9248,.13;2.7739,.369,-.6673;3.0768,.2934,.8557;2.1862,-.4312,-2.0158;2.0489,-1.3736,-1.7828;1.2938,-.0646,-2.0407;-1.2034,-.6803,-.545;-1.3718,-1.6785,-1.5172;-.3136,-1.1336,.4284;-2.4658,-.4487,.0532; 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 1781 GEPOL Volume 1161.4089 GEPOL Surface-area 864.3385 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01901136 793.61953088 -1651.63854224 -2770.58418860 1118.94564635 -0.07451136 -1710.74078025 852.72176888 2.00621216 51.000039056063 51.000039056063 102.000078112127 -54.242606077285 -4.634122822222 -58.876728899507 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 -681.5107 -681.3212 -681.2887 -531.4293 -530.5793 -530.5379 -530.5187 -530.5013 -530.2515 -530.1422 -191.7677 -35.3672 -34.0932 -33.9865 -31.9200 -30.7231 -30.5836 -30.4152 -30.2167 -30.0005 -29.8174 -17.2545 -17.1725 -17.0716 -16.3205 -16.2594 -16.2244 -16.1096 -15.8619 -15.6997 -15.0043 -14.8562 -13.5611 -13.1655 -12.9196 -12.7661 -12.6395 -12.5526 -12.4978 -12.3202 -12.1802 -11.7684 -11.7178 -11.2841 -11.0387 -10.5577 -10.4107 -10.3222 -10.2853 -10.0855 -10.0101 2.9733 3.6262 4.2875 4.4269 5.1302 5.8723 5.9926 6.4569 6.9099 7.4531 8.1682 8.3020 8.7901 9.1975 9.6793 9.7699 10.4011 10.9414 12.7704 13.4783 13.9752 15.4730 20.8280 21.5918 22.6324 23.1005 23.6558 23.8705 24.2974 24.7869 24.8391 25.2278 25.5286 26.1663 26.3822 26.6435 26.8459 27.0697 27.4914 27.7531 27.9054 28.4828 29.0154 29.5115 30.0167 30.4050 31.0653 31.4741 31.6420 31.7997 31.9096 32.1725 32.4902 32.6666 32.9776 33.0997 33.1551 33.4046 33.8626 34.1024 34.6638 34.9098 35.5218 35.6876 36.1512 36.6112 37.1574 37.4351 37.9613 38.8968 39.5841 40.2262 41.3068 42.5366 45.2601 46.3174 46.5961 46.8905 47.1118 47.6201 47.8223 47.8273 47.9666 48.0264 48.1374 48.2439 48.3434 48.4203 48.6148 48.7163 48.8726 48.9987 49.1469 49.1522 49.2779 49.3713 49.7553 50.1408 50.3100 51.4163 51.6502 52.2584 53.0509 53.4142 53.6677 54.2290 55.4502 57.3020 62.8810 65.1114 66.3283 66.6631 67.1309 67.6943 68.3952 68.5913 69.0796 71.0235 72.8055 73.0460 73.3346 74.2994 74.5088 74.8337 75.4184 78.6702 78.8250 84.3096 87.5896 89.0451 89.2260 270.8219 687.6332 689.1764 691.8767 693.4063 695.7458 695.7853 698.4515 890.7447 891.2101 899.1863 -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 -0.908846 0.508264 0.503288 0.470530 -0.888942 0.473854 -0.768381 0.519663 0.471438 0.483441 -0.876448 0.469859 -0.902347 0.478354 0.474796 -0.903974 0.474878 0.473017 -0.921122 0.461569 0.461609 0.691721 -0.414994 -0.413753 -0.417473 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 8.9088 0.4917 0.4967 0.5295 8.8889 0.5261 8.7684 0.4803 0.5286 0.5166 8.8764 0.5301 8.9023 0.5216 0.5252 8.9040 0.5251 0.5270 8.9211 0.5384 0.5384 4.3083 9.4150 9.4138 9.4175 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 -0.9088 0.5083 0.5033 0.4705 -0.8889 0.4739 -0.7684 0.5197 0.4714 0.4834 -0.8764 0.4699 -0.9023 0.4784 0.4748 -0.9040 0.4749 0.4730 -0.9211 0.4616 0.4616 0.6917 -0.4150 -0.4138 -0.4175 1.6767 0.7677 0.7736 0.7635 1.6686 0.7880 1.8835 0.7559 0.7623 0.7478 1.6737 0.7757 1.6697 0.7965 0.7601 1.6658 0.8008 0.7617 1.6311 0.8121 0.7916 3.6792 0.9803 0.9779 0.9914 1.6767 0.7677 0.7736 0.7635 1.6686 0.7880 1.8835 0.7559 0.7623 0.7478 1.6737 0.7757 1.6697 0.7965 0.7601 1.6658 0.8008 0.7617 1.6311 0.8121 0.7916 3.6792 0.9803 0.9779 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5210 0.5274 0.5588 0.2450 0.2454 0.7648 0.7044 0.7644 0.1687 0.1909 0.7388 0.8589 0.7436 0.1428 0.6278 0.7586 0.6238 0.7607 0.1761 0.6699 0.7336 0.9251 0.9302 0.8765 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009657905 -857.946542407143 11.39314 -11.31447 0.07867 8.39557 -7.54237 0.85320 3.32500 -3.27633 0.04867 0.85820 2.18138 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:.7553,2.0646,.3938;.3965,1.9524,1.3634;1.6949,1.6282,.3344;1.6819,-3.5196,-2.2712;-2.7612,1.4589,2.2468;-2.7378,.8024,1.5368;-.6523,.5369,-1.1209;.1555,1.5124,-.2114;-3.034,2.2725,1.8092;-1.2514,.9817,-1.7299;1.6521,-3.0761,-1.4173;.7108,-2.9879,-1.2336;-.15,1.7797,2.7169;-1.1268,1.6665,2.5888;.1615,.9221,3.0283;2.987,.9267,.1308;2.7763,.3727,-.6681;3.0782,.2958,.8544;2.1856,-.4323,-2.0121;2.0491,-1.3761,-1.7839;1.2918,-.0672,-2.0345;-1.2009,-.6807,-.5429;-1.3733,-1.6817,-1.5125;-.3104,-1.1327,.4315;-2.464,-.4473,.0551; 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 793.5259958186 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 2.035e-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 0.022 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:.7553,2.0646,.3938;.3965,1.9524,1.3634;1.6949,1.6282,.3344;1.6819,-3.5196,-2.2712;-2.7612,1.4589,2.2468;-2.7378,.8024,1.5368;-.6523,.5369,-1.1209;.1555,1.5124,-.2114;-3.034,2.2725,1.8092;-1.2514,.9817,-1.7299;1.6521,-3.0761,-1.4173;.7108,-2.9879,-1.2336;-.15,1.7797,2.7169;-1.1268,1.6665,2.5888;.1615,.9221,3.0283;2.987,.9267,.1308;2.7763,.3727,-.6681;3.0782,.2958,.8544;2.1856,-.4323,-2.0121;2.0491,-1.3761,-1.7839;1.2918,-.0672,-2.0345;-1.2009,-.6807,-.5429;-1.3733,-1.6817,-1.5125;-.3104,-1.1327,.4315;-2.464,-.4473,.0551; 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 1781 GEPOL Volume 1161.6897 GEPOL Surface-area 864.4912 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01901453 793.52599582 -1651.54501035 -2770.38722317 1118.84221282 -0.07439521 -1710.73242499 852.71341045 2.00622202 51.000040089972 51.000040089972 102.000080179943 -54.241714714453 -4.634019894530 -58.875734608983 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 -681.5064 -681.3225 -681.2912 -531.4189 -530.5819 -530.5362 -530.5317 -530.5036 -530.2613 -530.1390 -191.7777 -35.3613 -34.0894 -33.9840 -31.9100 -30.7250 -30.5858 -30.4238 -30.2174 -29.9987 -29.8152 -17.2463 -17.1668 -17.0626 -16.3187 -16.2651 -16.2382 -16.1142 -15.8540 -15.6954 -14.9983 -14.8520 -13.5656 -13.1653 -12.9225 -12.7639 -12.6374 -12.5514 -12.4984 -12.3203 -12.1813 -11.7651 -11.7185 -11.2848 -11.0425 -10.5586 -10.4154 -10.3218 -10.2855 -10.0908 -10.0090 2.9731 3.6260 4.2936 4.4236 5.1313 5.8792 5.9926 6.4583 6.9089 7.4519 8.1691 8.3001 8.7877 9.1926 9.6742 9.7518 10.3954 10.9380 12.7447 13.4699 13.9628 15.4518 20.8286 21.5931 22.6355 23.0990 23.6516 23.8681 24.2975 24.7855 24.8360 25.2258 25.5349 26.1603 26.3842 26.6438 26.8519 27.0690 27.4897 27.7546 27.9028 28.4734 29.0182 29.5116 30.0168 30.4133 31.0682 31.4771 31.6475 31.7978 31.9106 32.1737 32.4885 32.6728 32.9773 33.0940 33.1604 33.4119 33.8654 34.1002 34.6653 34.9120 35.5199 35.6866 36.1502 36.6086 37.1567 37.4207 37.9620 38.8958 39.5893 40.2264 41.2910 42.5300 45.2325 46.3044 46.5982 46.8874 47.1077 47.6139 47.8215 47.8264 47.9646 48.0204 48.1320 48.2405 48.3413 48.4164 48.6048 48.7197 48.8692 48.9865 49.1411 49.1470 49.2772 49.3567 49.7430 50.1376 50.3099 51.4122 51.6473 52.2613 53.0536 53.4167 53.6612 54.2291 55.4475 57.2653 62.8357 65.1106 66.3016 66.6357 67.1429 67.6760 68.3926 68.5775 69.0999 70.9972 72.8101 73.0297 73.3384 74.2683 74.5021 74.8276 75.4182 78.6544 78.8077 84.2768 87.5456 89.0058 89.2241 270.7747 687.6348 689.1746 691.8616 693.4065 695.7304 695.7767 698.4602 890.7171 891.2015 899.1617 -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 -0.908933 0.508201 0.503288 0.470562 -0.889008 0.473841 -0.768724 0.519685 0.471353 0.483603 -0.876479 0.469825 -0.902278 0.478346 0.474854 -0.904089 0.474948 0.472959 -0.921200 0.461416 0.461670 0.693327 -0.415253 -0.414127 -0.417787 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 8.9089 0.4918 0.4967 0.5294 8.8890 0.5262 8.7687 0.4803 0.5286 0.5164 8.8765 0.5302 8.9023 0.5217 0.5251 8.9041 0.5251 0.5270 8.9212 0.5386 0.5383 4.3067 9.4153 9.4141 9.4178 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 -0.9089 0.5082 0.5033 0.4706 -0.8890 0.4738 -0.7687 0.5197 0.4714 0.4836 -0.8765 0.4698 -0.9023 0.4783 0.4749 -0.9041 0.4749 0.4730 -0.9212 0.4614 0.4617 0.6933 -0.4153 -0.4141 -0.4178 1.6768 0.7678 0.7735 0.7634 1.6685 0.7880 1.8835 0.7558 0.7623 0.7477 1.6736 0.7757 1.6699 0.7965 0.7601 1.6656 0.8007 0.7617 1.6311 0.8122 0.7917 3.6772 0.9801 0.9775 0.9911 1.6768 0.7678 0.7735 0.7634 1.6685 0.7880 1.8835 0.7558 0.7623 0.7477 1.6736 0.7757 1.6699 0.7965 0.7601 1.6656 0.8007 0.7617 1.6311 0.8122 0.7917 3.6772 0.9801 0.9775 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5211 0.5275 0.5586 0.2450 0.2452 0.7648 0.7043 0.7645 0.1686 0.1910 0.7387 0.8580 0.7436 0.1427 0.6279 0.7585 0.6238 0.7607 0.1762 0.6701 0.7331 0.9248 0.9297 0.8759 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009659121 -857.946542110300 11.37745 -11.30402 0.07343 8.40095 -7.54345 0.85750 3.29751 -3.25948 0.03803 0.86147 2.18969 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:.7553,2.0679,.395;.3966,1.9472,1.3641;1.6969,1.635,.3325;1.681,-3.5249,-2.2797;-2.764,1.4615,2.2443;-2.7404,.8066,1.5322;-.6478,.5363,-1.1172;.1576,1.5139,-.2123;-3.0371,2.2757,1.8097;-1.2477,.9783,-1.7285;1.6464,-3.0789,-1.4277;.7045,-2.9935,-1.2465;-.1525,1.7782,2.716;-1.1292,1.6663,2.5873;.1572,.92,3.0285;2.9887,.9315,.1283;2.774,.3716,-.6652;3.0836,.3079,.8559;2.1857,-.4349,-2.0085;2.0463,-1.3779,-1.7792;1.2917,-.0686,-2.0305;-1.1967,-.6819,-.5376;-1.37,-1.6846,-1.5062;-.3046,-1.1325,.4374;-2.4612,-.4485,.0598; 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 793.5137330480 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 2.040e-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 0.024 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:.7553,2.0679,.395;.3966,1.9472,1.3641;1.6969,1.635,.3325;1.681,-3.5249,-2.2797;-2.764,1.4615,2.2443;-2.7404,.8066,1.5322;-.6478,.5363,-1.1172;.1576,1.5139,-.2123;-3.0371,2.2757,1.8097;-1.2477,.9783,-1.7285;1.6464,-3.0789,-1.4277;.7045,-2.9935,-1.2465;-.1525,1.7782,2.716;-1.1292,1.6663,2.5873;.1572,.92,3.0285;2.9887,.9315,.1283;2.774,.3716,-.6652;3.0836,.3079,.8559;2.1857,-.4349,-2.0085;2.0463,-1.3779,-1.7792;1.2917,-.0686,-2.0305;-1.1967,-.6819,-.5376;-1.37,-1.6846,-1.5062;-.3046,-1.1325,.4374;-2.4612,-.4485,.0598; 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 1781 GEPOL Volume 1161.5184 GEPOL Surface-area 864.2401 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.01907239 793.51373305 -1651.53280544 -2770.36712294 1118.83431749 -0.07437528 -1710.72529617 852.70622378 2.00623057 51.000037245862 51.000037245862 102.000074491725 -54.240799015045 -4.633973584876 -58.874772599921 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 -681.5161 -681.3302 -681.3019 -531.4262 -530.5842 -530.5305 -530.5083 -530.4996 -530.2749 -530.1429 -191.7986 -35.3596 -34.0916 -33.9871 -31.9044 -30.7250 -30.5855 -30.4236 -30.2178 -29.9991 -29.8138 -17.2425 -17.1632 -17.0533 -16.3184 -16.2687 -16.2436 -16.1198 -15.8475 -15.6921 -14.9973 -14.8506 -13.5725 -13.1652 -12.9223 -12.7631 -12.6394 -12.5496 -12.5016 -12.3197 -12.1783 -11.7671 -11.7227 -11.2907 -11.0486 -10.5587 -10.4110 -10.3213 -10.2871 -10.0960 -10.0091 2.9757 3.6298 4.2999 4.4197 5.1324 5.8845 5.9962 6.4619 6.9103 7.4444 8.1717 8.2978 8.7886 9.1989 9.6692 9.7341 10.3941 10.9213 12.7123 13.4522 13.9408 15.4156 20.8236 21.6003 22.6322 23.1029 23.6539 23.8858 24.2973 24.7770 24.8336 25.2312 25.5408 26.1642 26.3888 26.6410 26.8462 27.0568 27.4935 27.7612 27.9051 28.4627 29.0312 29.5155 30.0241 30.4130 31.0562 31.4807 31.6557 31.7999 31.9109 32.1760 32.4938 32.6841 32.9698 33.0926 33.1621 33.4253 33.8800 34.0895 34.6611 34.9143 35.5252 35.6751 36.1541 36.5940 37.1508 37.4082 37.9618 38.8976 39.5909 40.2049 41.2865 42.5311 45.2033 46.2730 46.5871 46.8775 47.1031 47.6156 47.8194 47.8309 47.9637 48.0254 48.1315 48.2405 48.3403 48.4162 48.6002 48.7200 48.8683 48.9684 49.1360 49.1500 49.2794 49.3303 49.7320 50.1284 50.3113 51.4084 51.6313 52.2685 53.0550 53.4150 53.6623 54.2290 55.4312 57.2442 62.7711 65.1202 66.2781 66.6224 67.1711 67.6520 68.4219 68.5808 69.1423 70.9536 72.8125 73.0141 73.3420 74.2303 74.5211 74.8281 75.4288 78.6576 78.7864 84.2327 87.5075 88.9605 89.2024 270.7192 687.6390 689.1807 691.8715 693.4034 695.7534 695.7906 698.4667 890.6812 891.1753 899.1247 -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 -0.909119 0.508169 0.503115 0.470535 -0.889193 0.473806 -0.769568 0.519578 0.471294 0.483831 -0.876613 0.469891 -0.902144 0.478388 0.474925 -0.904120 0.474920 0.472864 -0.921471 0.461542 0.461707 0.696057 -0.415456 -0.414580 -0.418359 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 8.9091 0.4918 0.4969 0.5295 8.8892 0.5262 8.7696 0.4804 0.5287 0.5162 8.8766 0.5301 8.9021 0.5216 0.5251 8.9041 0.5251 0.5271 8.9215 0.5385 0.5383 4.3039 9.4155 9.4146 9.4184 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 -0.9091 0.5082 0.5031 0.4705 -0.8892 0.4738 -0.7696 0.5196 0.4713 0.4838 -0.8766 0.4699 -0.9021 0.4784 0.4749 -0.9041 0.4749 0.4729 -0.9215 0.4615 0.4617 0.6961 -0.4155 -0.4146 -0.4184 1.6767 0.7675 0.7737 0.7635 1.6682 0.7881 1.8828 0.7556 0.7624 0.7475 1.6734 0.7757 1.6700 0.7965 0.7600 1.6655 0.8008 0.7617 1.6309 0.8121 0.7917 3.6735 0.9801 0.9772 0.9905 1.6767 0.7675 0.7737 0.7635 1.6682 0.7881 1.8828 0.7556 0.7624 0.7475 1.6734 0.7757 1.6700 0.7965 0.7600 1.6655 0.8008 0.7617 1.6309 0.8121 0.7917 3.6735 0.9801 0.9772 0.9905 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5207 0.5279 0.5582 0.2451 0.2450 0.7648 0.7040 0.7645 0.1686 0.1914 0.7385 0.8563 0.7434 0.1426 0.6279 0.7585 0.6237 0.7608 0.1763 0.6701 0.7328 0.9241 0.9295 0.8748 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009661245 -857.946581143273 11.34306 -11.27771 0.06535 8.40858 -7.55607 0.85251 3.25251 -3.22032 0.03219 0.85562 2.17481 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:.7555,2.07,.3948;.395,1.9529,1.364;1.6965,1.6356,.3349;1.6771,-3.5258,-2.2895;-2.7663,1.4641,2.2424;-2.7421,.809,1.5305;-.644,.5344,-1.1145;.1578,1.5134,-.2109;-3.0391,2.2785,1.8076;-1.2439,.9745,-1.7272;1.6428,-3.0829,-1.4358;.7011,-2.9968,-1.254;-.1541,1.7766,2.7148;-1.131,1.6667,2.586;.1541,.917,3.0249;2.9899,.9358,.1278;2.7751,.3742,-.6645;3.0878,.3139,.8567;2.1849,-.4362,-2.0043;2.046,-1.3803,-1.7787;1.2903,-.0712,-2.0251;-1.1933,-.6833,-.5332;-1.367,-1.6869,-1.5007;-.3007,-1.1328,.4419;-2.4581,-.4485,.0639; 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 793.5891738469 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 2.038e-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 0.015 sec Total time needed 0.028 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:.7555,2.07,.3948;.395,1.9529,1.364;1.6965,1.6356,.3349;1.6771,-3.5258,-2.2895;-2.7663,1.4641,2.2424;-2.7421,.809,1.5305;-.644,.5344,-1.1145;.1578,1.5134,-.2109;-3.0391,2.2785,1.8076;-1.2439,.9745,-1.7272;1.6428,-3.0829,-1.4358;.7011,-2.9968,-1.254;-.1541,1.7766,2.7148;-1.131,1.6667,2.586;.1541,.917,3.0249;2.9899,.9358,.1278;2.7751,.3742,-.6645;3.0878,.3139,.8567;2.1849,-.4362,-2.0043;2.046,-1.3803,-1.7787;1.2903,-.0712,-2.0251;-1.1933,-.6833,-.5332;-1.367,-1.6869,-1.5007;-.3007,-1.1328,.4419;-2.4581,-.4485,.0639; 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 1161.4254 GEPOL Surface-area 864.1500 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01912751 793.58917385 -1651.60830136 -2770.52106817 1118.91276681 -0.07428328 -1710.72325492 852.70412741 2.00623311 51.000038760998 51.000038760998 102.000077521996 -54.240522912156 -4.633984826023 -58.874507738179 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 -681.5199 -681.3326 -681.3089 -531.4185 -530.5901 -530.5280 -530.5035 -530.4961 -530.2852 -530.1433 -191.8064 -35.3616 -34.0943 -33.9914 -31.8991 -30.7241 -30.5824 -30.4197 -30.2177 -30.0029 -29.8136 -17.2415 -17.1627 -17.0487 -16.3191 -16.2703 -16.2448 -16.1195 -15.8437 -15.6913 -14.9999 -14.8521 -13.5771 -13.1661 -12.9233 -12.7624 -12.6396 -12.5473 -12.5040 -12.3214 -12.1759 -11.7690 -11.7252 -11.2944 -11.0523 -10.5566 -10.4100 -10.3203 -10.2858 -10.1007 -10.0078 2.9775 3.6310 4.3007 4.4205 5.1307 5.8907 5.9984 6.4654 6.9124 7.4449 8.1701 8.2943 8.7849 9.1992 9.6687 9.7328 10.3942 10.9216 12.6988 13.4455 13.9344 15.4075 20.8187 21.5972 22.6338 23.1030 23.6518 23.8944 24.2957 24.7770 24.8305 25.2319 25.5375 26.1631 26.3956 26.6350 26.8461 27.0545 27.4925 27.7631 27.9045 28.4649 29.0372 29.5179 30.0241 30.4172 31.0510 31.4796 31.6612 31.7984 31.9117 32.1774 32.4916 32.6805 32.9703 33.0931 33.1636 33.4302 33.8823 34.0857 34.6609 34.9233 35.5301 35.6674 36.1599 36.5902 37.1514 37.3998 37.9628 38.8904 39.6102 40.2142 41.2836 42.5205 45.2001 46.2596 46.5838 46.8809 47.1091 47.6079 47.8188 47.8345 47.9661 48.0276 48.1334 48.2407 48.3406 48.4171 48.5947 48.7238 48.8693 48.9624 49.1343 49.1501 49.2803 49.3212 49.7298 50.1262 50.3140 51.4106 51.6390 52.2708 53.0626 53.4185 53.6618 54.2268 55.4326 57.2347 62.7471 65.1216 66.2737 66.6256 67.1851 67.6495 68.4234 68.5691 69.1447 70.9413 72.8127 73.0105 73.3498 74.2194 74.5200 74.8275 75.4276 78.6711 78.7853 84.2192 87.5037 88.9509 89.1914 270.7052 687.6447 689.1837 691.8627 693.4082 695.7473 695.7837 698.4741 890.6744 891.1677 899.1226 -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 -0.909249 0.508121 0.503033 0.470537 -0.889271 0.473750 -0.769681 0.519615 0.471319 0.483911 -0.876645 0.469824 -0.902116 0.478411 0.474960 -0.904158 0.474912 0.472901 -0.921603 0.461483 0.461732 0.696478 -0.415345 -0.414518 -0.418399 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 8.9092 0.4919 0.4970 0.5295 8.8893 0.5262 8.7697 0.4804 0.5287 0.5161 8.8766 0.5302 8.9021 0.5216 0.5250 8.9042 0.5251 0.5271 8.9216 0.5385 0.5383 4.3035 9.4153 9.4145 9.4184 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 -0.9092 0.5081 0.5030 0.4705 -0.8893 0.4738 -0.7697 0.5196 0.4713 0.4839 -0.8766 0.4698 -0.9021 0.4784 0.4750 -0.9042 0.4749 0.4729 -0.9216 0.4615 0.4617 0.6965 -0.4153 -0.4145 -0.4184 1.6766 0.7676 0.7737 0.7635 1.6681 0.7882 1.8829 0.7555 0.7624 0.7474 1.6733 0.7758 1.6701 0.7965 0.7600 1.6654 0.8008 0.7617 1.6308 0.8121 0.7918 3.6729 0.9804 0.9773 0.9906 1.6766 0.7676 0.7737 0.7635 1.6681 0.7882 1.8829 0.7555 0.7624 0.7474 1.6733 0.7758 1.6701 0.7965 0.7600 1.6654 0.8008 0.7617 1.6308 0.8121 0.7918 3.6729 0.9804 0.9773 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5208 0.5280 0.5578 0.2451 0.2449 0.7648 0.7039 0.7645 0.1686 0.1916 0.7385 0.8556 0.7434 0.1426 0.6279 0.7584 0.6237 0.7608 0.1762 0.6702 0.7324 0.9240 0.9297 0.8746 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009664229 -857.946576404807 11.31297 -11.25589 0.05707 8.41903 -7.56361 0.85541 3.21230 -3.18894 0.02336 0.85763 2.17993 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:.7547,2.0726,.3953;.395,1.9511,1.3644;1.6976,1.6435,.3333;1.6688,-3.5245,-2.3064;-2.7701,1.4686,2.2395;-2.7443,.812,1.5295;-.6388,.5305,-1.1106;.1595,1.5134,-.211;-3.0419,2.2826,1.8023;-1.2387,.9685,-1.7242;1.6379,-3.0901,-1.4479;.6968,-3.001,-1.264;-.1571,1.7759,2.7131;-1.1342,1.6678,2.5835;.1492,.9161,3.024;2.9912,.9419,.1292;2.7792,.3804,-.6641;3.0884,.3196,.8589;2.1838,-.4383,-1.9977;2.046,-1.3843,-1.7786;1.289,-.0746,-2.0167;-1.188,-.686,-.5267;-1.3628,-1.6906,-1.4924;-.2952,-1.1344,.4481;-2.452,-.449,.0708; 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 793.7246803174 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 0.020 sec Total time needed 0.032 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:.7547,2.0726,.3953;.395,1.9511,1.3644;1.6976,1.6435,.3333;1.6688,-3.5245,-2.3064;-2.7701,1.4686,2.2395;-2.7443,.812,1.5295;-.6388,.5305,-1.1106;.1595,1.5134,-.211;-3.0419,2.2826,1.8023;-1.2387,.9685,-1.7242;1.6379,-3.0901,-1.4479;.6968,-3.001,-1.264;-.1571,1.7759,2.7131;-1.1342,1.6678,2.5835;.1492,.9161,3.024;2.9912,.9419,.1292;2.7792,.3804,-.6641;3.0884,.3196,.8589;2.1838,-.4383,-1.9977;2.046,-1.3843,-1.7786;1.289,-.0746,-2.0167;-1.188,-.686,-.5267;-1.3628,-1.6906,-1.4924;-.2952,-1.1344,.4481;-2.452,-.449,.0708; 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 1781 GEPOL Volume 1161.1903 GEPOL Surface-area 863.9128 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01922820 793.72468032 -1651.74390851 -2770.79221644 1119.04830792 -0.07414679 -1710.72393965 852.70471145 2.00623254 51.000037819067 51.000037819067 102.000075638134 -54.240503133790 -4.634049164537 -58.874552298328 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 -681.5229 -681.3360 -681.3134 -531.4205 -530.5864 -530.5277 -530.5057 -530.4947 -530.2863 -530.1402 -191.8076 -35.3678 -34.0989 -33.9974 -31.8984 -30.7221 -30.5770 -30.4137 -30.2169 -30.0073 -29.8124 -17.2442 -17.1647 -17.0477 -16.3194 -16.2721 -16.2453 -16.1155 -15.8395 -15.6913 -15.0055 -14.8568 -13.5820 -13.1653 -12.9244 -12.7640 -12.6415 -12.5450 -12.5074 -12.3223 -12.1736 -11.7708 -11.7279 -11.2976 -11.0541 -10.5559 -10.4079 -10.3200 -10.2834 -10.1031 -10.0042 2.9802 3.6321 4.2969 4.4246 5.1279 5.8995 6.0013 6.4693 6.9161 7.4484 8.1649 8.2890 8.7864 9.1911 9.6676 9.7403 10.3956 10.9249 12.6974 13.4457 13.9301 15.4128 20.8163 21.6037 22.6377 23.1010 23.6454 23.8986 24.2958 24.7705 24.8287 25.2254 25.5331 26.1601 26.4017 26.6275 26.8540 27.0461 27.4851 27.7719 27.9079 28.4703 29.0407 29.5223 30.0215 30.4235 31.0470 31.4761 31.6705 31.7928 31.8993 32.1820 32.4896 32.6770 32.9667 33.0939 33.1648 33.4381 33.8782 34.0746 34.6624 34.9370 35.5335 35.6682 36.1695 36.5876 37.1585 37.4019 37.9655 38.8877 39.6443 40.1993 41.2898 42.5168 45.2079 46.2612 46.5867 46.8842 47.1103 47.6155 47.8197 47.8391 47.9671 48.0294 48.1327 48.2415 48.3421 48.4192 48.5905 48.7305 48.8730 48.9663 49.1318 49.1503 49.2850 49.3258 49.7336 50.1330 50.3142 51.4194 51.6515 52.2771 53.0796 53.4273 53.6618 54.2212 55.4460 57.2370 62.7464 65.1178 66.2833 66.6362 67.2002 67.6549 68.4051 68.5801 69.1159 70.9356 72.8049 73.0140 73.3583 74.2312 74.5095 74.8102 75.4190 78.6975 78.7979 84.2274 87.5175 88.9613 89.1923 270.7203 687.6521 689.1837 691.8507 693.4112 695.7205 695.7924 698.4750 890.6834 891.1691 899.1346 -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 -0.909381 0.508215 0.502905 0.470511 -0.889409 0.473697 -0.769772 0.519593 0.471384 0.484021 -0.876822 0.469716 -0.902053 0.478399 0.474963 -0.904129 0.474940 0.473007 -0.921993 0.461290 0.461893 0.696201 -0.414976 -0.413996 -0.418204 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 8.9094 0.4918 0.4971 0.5295 8.8894 0.5263 8.7698 0.4804 0.5286 0.5160 8.8768 0.5303 8.9021 0.5216 0.5250 8.9041 0.5251 0.5270 8.9220 0.5387 0.5381 4.3038 9.4150 9.4140 9.4182 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 -0.9094 0.5082 0.5029 0.4705 -0.8894 0.4737 -0.7698 0.5196 0.4714 0.4840 -0.8768 0.4697 -0.9021 0.4784 0.4750 -0.9041 0.4749 0.4730 -0.9220 0.4613 0.4619 0.6962 -0.4150 -0.4140 -0.4182 1.6765 0.7673 0.7739 0.7635 1.6680 0.7883 1.8829 0.7554 0.7624 0.7473 1.6730 0.7760 1.6701 0.7965 0.7600 1.6656 0.8008 0.7617 1.6303 0.8123 0.7918 3.6731 0.9809 0.9779 0.9908 1.6765 0.7673 0.7739 0.7635 1.6680 0.7883 1.8829 0.7554 0.7624 0.7473 1.6730 0.7760 1.6701 0.7965 0.7600 1.6656 0.8008 0.7617 1.6303 0.8123 0.7918 3.6731 0.9809 0.9779 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5206 0.5284 0.5575 0.2451 0.2448 0.7648 0.7038 0.7645 0.1687 0.1919 0.7384 0.8546 0.7432 0.1424 0.6278 0.7584 0.6242 0.7607 0.1757 0.6707 0.7317 0.9238 0.9308 0.8746 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009667854 -857.946579742516 11.26948 -11.22104 0.04844 8.44169 -7.57701 0.86468 3.14585 -3.14325 0.00260 0.86604 2.20129 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:.7547,2.0726,.3953;.395,1.9511,1.3644;1.6976,1.6435,.3333;1.6688,-3.5245,-2.3064;-2.7701,1.4686,2.2395;-2.7443,.812,1.5295;-.6388,.5305,-1.1106;.1595,1.5134,-.211;-3.0419,2.2826,1.8023;-1.2387,.9685,-1.7242;1.6379,-3.0901,-1.4479;.6968,-3.001,-1.264;-.1571,1.7759,2.7131;-1.1342,1.6678,2.5835;.1492,.9161,3.024;2.9912,.9419,.1292;2.7792,.3804,-.6641;3.0884,.3196,.8589;2.1838,-.4383,-1.9977;2.046,-1.3843,-1.7786;1.289,-.0746,-2.0167;-1.188,-.686,-.5267;-1.3628,-1.6906,-1.4924;-.2952,-1.1344,.4481;-2.452,-.449,.0708; 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 793.7246803174 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 0.009 sec Total time needed 0.022 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:.7547,2.0726,.3953;.395,1.9511,1.3644;1.6976,1.6435,.3333;1.6688,-3.5245,-2.3064;-2.7701,1.4686,2.2395;-2.7443,.812,1.5295;-.6388,.5305,-1.1106;.1595,1.5134,-.211;-3.0419,2.2826,1.8023;-1.2387,.9685,-1.7242;1.6379,-3.0901,-1.4479;.6968,-3.001,-1.264;-.1571,1.7759,2.7131;-1.1342,1.6678,2.5835;.1492,.9161,3.024;2.9912,.9419,.1292;2.7792,.3804,-.6641;3.0884,.3196,.8589;2.1838,-.4383,-1.9977;2.046,-1.3843,-1.7786;1.289,-.0746,-2.0167;-1.188,-.686,-.5267;-1.3628,-1.6906,-1.4924;-.2952,-1.1344,.4481;-2.452,-.449,.0708; 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 1781 GEPOL Volume 1161.1903 GEPOL Surface-area 863.9128 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01923850 793.72468032 -1651.74391881 -2770.79138030 1119.04746149 -0.07415655 -1710.72339218 852.70415368 2.00623321 51.000037848309 51.000037848309 102.000075696618 -54.240505969662 -4.634048788194 -58.874554757856 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 -681.5220 -681.3337 -681.3118 -531.4202 -530.5872 -530.5289 -530.5114 -530.4973 -530.2813 -530.1367 -191.8065 -35.3674 -34.0985 -33.9971 -31.8984 -30.7226 -30.5775 -30.4154 -30.2172 -30.0058 -29.8115 -17.2441 -17.1645 -17.0473 -16.3196 -16.2727 -16.2465 -16.1161 -15.8388 -15.6907 -15.0052 -14.8563 -13.5819 -13.1653 -12.9246 -12.7640 -12.6413 -12.5454 -12.5070 -12.3224 -12.1733 -11.7705 -11.7274 -11.2973 -11.0529 -10.5566 -10.4093 -10.3204 -10.2840 -10.1018 -10.0035 2.9802 3.6321 4.2961 4.4250 5.1274 5.8995 6.0011 6.4692 6.9161 7.4485 8.1648 8.2891 8.7863 9.1915 9.6677 9.7407 10.3955 10.9253 12.6981 13.4461 13.9304 15.4135 20.8161 21.6035 22.6378 23.1008 23.6453 23.8983 24.2957 24.7704 24.8284 25.2254 25.5325 26.1602 26.4017 26.6271 26.8538 27.0460 27.4851 27.7719 27.9077 28.4708 29.0410 29.5225 30.0214 30.4237 31.0468 31.4759 31.6704 31.7924 31.8991 32.1821 32.4894 32.6761 32.9666 33.0940 33.1648 33.4381 33.8783 34.0745 34.6626 34.9371 35.5337 35.6681 36.1698 36.5876 37.1585 37.4018 37.9655 38.8877 39.6446 40.1994 41.2905 42.5168 45.2082 46.2614 46.5869 46.8843 47.1105 47.6157 47.8195 47.8389 47.9665 48.0289 48.1319 48.2410 48.3417 48.4188 48.5909 48.7307 48.8734 48.9670 49.1317 49.1501 49.2848 49.3258 49.7339 50.1334 50.3140 51.4198 51.6522 52.2771 53.0793 53.4274 53.6620 54.2212 55.4464 57.2375 62.7472 65.1176 66.2837 66.6369 67.2001 67.6555 68.4050 68.5799 69.1152 70.9361 72.8046 73.0142 73.3582 74.2315 74.5104 74.8099 75.4184 78.6976 78.7977 84.2284 87.5179 88.9619 89.1926 270.7213 687.6512 689.1827 691.8491 693.4125 695.7213 695.7928 698.4748 890.6848 891.1701 899.1360 -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 -0.909381 0.508218 0.502929 0.470498 -0.889427 0.473718 -0.769713 0.519565 0.471373 0.484009 -0.876864 0.469736 -0.902071 0.478410 0.474973 -0.904202 0.474956 0.473027 -0.921986 0.461277 0.461888 0.696204 -0.414965 -0.413972 -0.418203 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 8.9094 0.4918 0.4971 0.5295 8.8894 0.5263 8.7697 0.4804 0.5286 0.5160 8.8769 0.5303 8.9021 0.5216 0.5250 8.9042 0.5250 0.5270 8.9220 0.5387 0.5381 4.3038 9.4150 9.4140 9.4182 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 -0.9094 0.5082 0.5029 0.4705 -0.8894 0.4737 -0.7697 0.5196 0.4714 0.4840 -0.8769 0.4697 -0.9021 0.4784 0.4750 -0.9042 0.4750 0.4730 -0.9220 0.4613 0.4619 0.6962 -0.4150 -0.4140 -0.4182 1.6765 0.7673 0.7739 0.7635 1.6680 0.7883 1.8829 0.7554 0.7624 0.7473 1.6729 0.7760 1.6701 0.7965 0.7600 1.6655 0.8007 0.7616 1.6303 0.8123 0.7918 3.6731 0.9809 0.9780 0.9908 1.6765 0.7673 0.7739 0.7635 1.6680 0.7883 1.8829 0.7554 0.7624 0.7473 1.6729 0.7760 1.6701 0.7965 0.7600 1.6655 0.8007 0.7616 1.6303 0.8123 0.7918 3.6731 0.9809 0.9780 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5206 0.5284 0.5574 0.2451 0.2447 0.7648 0.7038 0.7645 0.1687 0.1920 0.7384 0.8545 0.7432 0.1423 0.6278 0.7584 0.6242 0.7606 0.1757 0.6708 0.7316 0.9238 0.9308 0.8746 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 10 19 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009667854 -857.946590044209 11.26948 -11.22134 0.04814 8.44169 -7.57706 0.86463 3.14585 -3.14321 0.00264 0.86597 2.20113