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:1.1483,.7027,1.6043;2.0406,.6064,1.0695;.7164,1.6105,1.3579;3.7938,-.2316,.6915;2.2251,-.654,-1.9301;2.0159,-1.5245,-1.526;-.4291,-1.1205,.6863;.5224,-.0219,1.2773;1.3737,-.2032,-1.9495;-.8642,-1.6218,1.3873;3.2591,.4582,.281;2.9439,.0671,-.576;-2.5342,2.6214,.9759;-2.6257,1.7096,.6709;-2.8255,2.5941,1.8953;.1284,2.9103,.9525;-.8589,2.831,.9802;.335,2.9888,.0123;1.4746,-2.9252,-.5557;.9194,-3.4347,-1.1542;.8436,-2.4067,-.0307;-1.3402,-.7266,-.386;-.6884,.245,-1.1565;-1.6911,-1.8051,-1.2024;-2.536,-.1789,.1401; 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 800.9972614585 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 1.944e-02 Time for diagonalization 0.009 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 0.018 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:1.1483,.7027,1.6043;2.0406,.6064,1.0695;.7164,1.6105,1.3579;3.7938,-.2316,.6915;2.2251,-.654,-1.9301;2.0159,-1.5245,-1.526;-.4291,-1.1205,.6863;.5224,-.0219,1.2773;1.3737,-.2032,-1.9495;-.8642,-1.6218,1.3873;3.2591,.4582,.281;2.9439,.0671,-.576;-2.5342,2.6214,.9759;-2.6257,1.7096,.6709;-2.8255,2.5941,1.8953;.1284,2.9103,.9525;-.8589,2.831,.9802;.335,2.9888,.0123;1.4746,-2.9252,-.5557;.9194,-3.4347,-1.1542;.8436,-2.4067,-.0307;-1.3402,-.7266,-.386;-.6884,.245,-1.1565;-1.6911,-1.8051,-1.2024;-2.536,-.1789,.1401; 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 1764 GEPOL Volume 1156.5995 GEPOL Surface-area 851.0350 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02407696 800.99726146 -1659.02133842 -2784.82657069 1125.80523227 -0.07246690 -1710.72067402 852.69659706 2.00624780 51.000008653923 51.000008653923 102.000017307845 -54.239075909060 -4.635175963218 -58.874251872278 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 -681.5679 -681.5115 -681.3149 -531.4368 -530.6069 -530.5487 -530.5317 -530.4265 -530.2841 -530.2042 -191.8980 -35.4474 -34.1925 -34.0581 -31.9231 -30.7124 -30.5809 -30.3770 -30.2127 -29.9907 -29.8889 -17.3072 -17.1691 -17.1387 -16.2939 -16.2718 -16.2151 -16.0349 -15.9262 -15.7312 -15.0473 -14.9527 -13.6435 -13.1845 -13.0548 -12.7998 -12.6066 -12.5886 -12.4758 -12.3179 -12.2049 -11.8154 -11.7854 -11.3535 -11.1276 -10.6283 -10.4153 -10.3226 -10.1934 -10.1277 -10.0762 2.9399 3.7415 4.3541 4.8266 4.9336 5.3348 6.3351 6.6650 7.4960 7.6536 7.8223 8.4547 8.5820 9.1093 9.3110 9.7907 10.4070 11.0473 12.4504 13.4178 13.8493 15.1856 21.1957 21.7635 22.2434 22.8783 23.4702 23.9922 24.2795 24.4612 24.9653 25.1049 25.6190 26.2516 26.3559 26.7025 26.8619 27.3371 27.6916 27.9242 28.2326 28.4845 28.6992 29.2378 30.0751 30.9292 31.1569 31.2362 31.5314 31.9063 32.0260 32.1863 32.2865 32.7457 32.9630 33.1791 33.3732 33.5100 33.9808 34.2504 34.7660 35.0969 35.3826 36.0167 36.5704 36.6697 37.4235 37.6027 38.0983 38.8091 40.1024 40.8517 42.0799 42.2943 45.0679 46.1036 46.4992 46.7704 46.9191 47.4624 47.7459 47.8410 47.9050 47.9484 48.1447 48.2323 48.3304 48.4898 48.5617 48.7516 48.8600 49.0625 49.1284 49.2695 49.3574 49.5417 49.9422 50.2194 50.4436 50.9504 51.9238 52.3671 53.1377 53.2413 53.9271 54.2823 55.5089 56.5582 62.5028 65.8301 66.2668 67.0603 67.3583 68.1395 68.3462 68.4282 68.5960 70.7495 73.0151 73.2590 73.3918 74.0177 74.1314 74.8436 75.3834 78.3869 79.3514 84.3544 87.6544 89.0396 89.1762 270.5980 688.5149 689.1197 691.6079 694.1670 695.5423 695.7371 698.4817 890.4288 891.1361 899.1212 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 -0.911149 0.505780 0.508830 0.476044 -0.914075 0.457811 -0.773255 0.522381 0.459242 0.487450 -0.901702 0.474449 -0.890027 0.473271 0.471572 -0.903215 0.477718 0.473017 -0.898138 0.463523 0.472138 0.702771 -0.412518 -0.404581 -0.417336 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 0.4942 0.4912 0.5240 8.9141 0.5422 8.7733 0.4776 0.5408 0.5125 8.9017 0.5256 8.8900 0.5267 0.5284 8.9032 0.5223 0.5270 8.8981 0.5365 0.5279 4.2972 9.4125 9.4046 9.4173 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 0.5058 0.5088 0.4760 -0.9141 0.4578 -0.7733 0.5224 0.4592 0.4875 -0.9017 0.4744 -0.8900 0.4733 0.4716 -0.9032 0.4777 0.4730 -0.8981 0.4635 0.4721 0.7028 -0.4125 -0.4046 -0.4173 1.6750 0.7698 0.7672 0.7586 1.6376 0.8163 1.8879 0.7532 0.7902 0.7440 1.6692 0.8028 1.6661 0.7878 0.7624 1.6677 0.7977 0.7618 1.6533 0.7711 0.7922 3.6619 0.9859 0.9940 0.9905 1.6750 0.7698 0.7672 0.7586 1.6376 0.8163 1.8879 0.7532 0.7902 0.7440 1.6692 0.8028 1.6661 0.7878 0.7624 1.6677 0.7977 0.7618 1.6533 0.7711 0.7922 3.6619 0.9859 0.9940 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 0.5177 0.5277 0.5598 0.2501 0.2385 0.7583 0.6686 0.7472 0.1778 0.1484 0.1865 0.7353 0.8278 0.6241 0.7054 0.7645 0.1670 0.6306 0.7597 0.7699 0.6939 0.9025 0.9607 0.8768 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009945844 -857.949101501658 14.21765 -13.52254 0.69511 5.27130 -5.40209 -0.13080 6.72782 -4.53079 2.19703 2.30808 5.86666 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:1.146,.7016,1.6057;2.0382,.6008,1.0726;.7191,1.6118,1.3546;3.794,-.2241,.6911;2.2291,-.658,-1.9254;2.0122,-1.5259,-1.5214;-.4252,-1.1272,.6805;.5175,-.0221,1.2785;1.3786,-.2052,-1.9545;-.8609,-1.6272,1.3807;3.2552,.4611,.2789;2.9418,.0649,-.5758;-2.5377,2.6212,.9767;-2.6292,1.709,.6705;-2.8205,2.5922,1.8969;.1263,2.9092,.9505;-.8608,2.8258,.9785;.3341,2.9974,.0126;1.4742,-2.9266,-.556;.9138,-3.4325,-1.1528;.8467,-2.4043,-.0294;-1.3382,-.7247,-.3866;-.6853,.2444,-1.1586;-1.6969,-1.8022,-1.2001;-2.5255,-.1688,.1474; 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 801.3417212792 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 1.944e-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 0.022 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:1.146,.7016,1.6057;2.0382,.6008,1.0726;.7191,1.6118,1.3546;3.794,-.2241,.6911;2.2291,-.658,-1.9254;2.0122,-1.5259,-1.5214;-.4252,-1.1272,.6805;.5175,-.0221,1.2785;1.3786,-.2052,-1.9545;-.8609,-1.6272,1.3807;3.2552,.4611,.2789;2.9418,.0649,-.5758;-2.5377,2.6212,.9767;-2.6292,1.709,.6705;-2.8205,2.5922,1.8969;.1263,2.9092,.9505;-.8608,2.8258,.9785;.3341,2.9974,.0126;1.4742,-2.9266,-.556;.9138,-3.4325,-1.1528;.8467,-2.4043,-.0294;-1.3382,-.7247,-.3866;-.6853,.2444,-1.1586;-1.6969,-1.8022,-1.2001;-2.5255,-.1688,.1474; 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 1759 GEPOL Volume 1155.9503 GEPOL Surface-area 850.2866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02432428 801.34172128 -1659.36604556 -2785.50384311 1126.13779756 -0.07228249 -1710.73020820 852.70588392 2.00623713 51.000017137324 51.000017137324 102.000034274648 -54.240334892764 -4.635463647352 -58.875798540116 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 -681.5801 -681.5120 -681.3193 -531.4421 -530.5916 -530.5548 -530.5135 -530.4232 -530.2860 -530.2033 -191.8959 -35.4578 -34.2008 -34.0708 -31.9173 -30.7148 -30.5824 -30.3791 -30.2168 -29.9962 -29.8879 -17.3091 -17.1672 -17.1300 -16.3008 -16.2760 -16.2296 -16.0343 -15.9244 -15.7301 -15.0595 -14.9606 -13.6473 -13.1864 -13.0594 -12.8054 -12.6101 -12.5939 -12.4815 -12.3181 -12.2062 -11.8208 -11.7919 -11.3608 -11.1261 -10.6240 -10.4142 -10.3221 -10.1918 -10.1274 -10.0760 2.9485 3.7513 4.3637 4.8324 4.9460 5.3326 6.3492 6.6581 7.5028 7.6716 7.8451 8.4586 8.5963 9.1325 9.3207 9.7812 10.4045 11.0419 12.4418 13.4076 13.8490 15.1865 21.2146 21.7771 22.2392 22.8786 23.4574 23.9871 24.2670 24.4716 24.9667 25.1048 25.6146 26.2427 26.3555 26.6957 26.8603 27.3329 27.6906 27.9462 28.2523 28.4920 28.7162 29.2432 30.0560 30.9465 31.1685 31.2598 31.5406 31.8970 32.0333 32.1950 32.3127 32.7573 32.9753 33.1760 33.4018 33.5176 33.9786 34.2252 34.7835 35.0886 35.3751 36.0349 36.5695 36.6790 37.4429 37.6009 38.1224 38.8703 40.0486 40.8376 42.0700 42.2913 45.1230 46.1276 46.4591 46.7762 46.9113 47.4702 47.7504 47.8437 47.9056 47.9514 48.1416 48.2242 48.3321 48.4955 48.5616 48.7549 48.8639 49.0673 49.1483 49.2507 49.3334 49.5460 49.9399 50.1964 50.4359 50.9185 51.9156 52.3597 53.1303 53.2509 53.9410 54.2855 55.5326 56.5693 62.4960 65.8788 66.3062 67.1102 67.4652 68.1831 68.3861 68.4678 68.6504 70.7487 73.0236 73.2747 73.4121 74.0725 74.1720 74.9055 75.3995 78.2987 79.3434 84.3701 87.7038 89.0683 89.1337 270.6261 688.5288 689.1305 691.6436 694.2186 695.5991 695.7356 698.4769 890.4525 891.1285 899.1515 -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 -0.911266 0.505522 0.508991 0.475764 -0.914007 0.457943 -0.772906 0.522394 0.459277 0.487442 -0.902136 0.474578 -0.890345 0.473303 0.471373 -0.903165 0.477699 0.473200 -0.898534 0.463463 0.472307 0.701715 -0.412173 -0.404127 -0.416313 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 8.9113 0.4945 0.4910 0.5242 8.9140 0.5421 8.7729 0.4776 0.5407 0.5126 8.9021 0.5254 8.8903 0.5267 0.5286 8.9032 0.5223 0.5268 8.8985 0.5365 0.5277 4.2983 9.4122 9.4041 9.4163 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 -0.9113 0.5055 0.5090 0.4758 -0.9140 0.4579 -0.7729 0.5224 0.4593 0.4874 -0.9021 0.4746 -0.8903 0.4733 0.4714 -0.9032 0.4777 0.4732 -0.8985 0.4635 0.4723 0.7017 -0.4122 -0.4041 -0.4163 1.6750 0.7702 0.7668 0.7588 1.6378 0.8163 1.8888 0.7532 0.7899 0.7439 1.6686 0.8028 1.6659 0.7881 0.7626 1.6676 0.7977 0.7616 1.6532 0.7712 0.7923 3.6631 0.9863 0.9945 0.9921 1.6750 0.7702 0.7668 0.7588 1.6378 0.8163 1.8888 0.7532 0.7899 0.7439 1.6686 0.8028 1.6659 0.7881 0.7626 1.6676 0.7977 0.7616 1.6532 0.7712 0.7923 3.6631 0.9863 0.9945 0.9921 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5181 0.5273 0.5595 0.2502 0.2386 0.7585 0.6677 0.7475 0.1786 0.1493 0.1869 0.7354 0.8270 0.6233 0.7046 0.7646 0.1673 0.6304 0.7595 0.7699 0.6927 0.9035 0.9613 0.8772 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009952027 -857.949167772352 14.19909 -13.51213 0.68696 5.25225 -5.37542 -0.12317 6.71383 -4.52625 2.18758 2.29621 5.83651 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:1.14,.7009,1.6071;2.0317,.607,1.0737;.7071,1.6074,1.345;3.7926,-.2129,.6918;2.238,-.6674,-1.9175;2.0122,-1.532,-1.5119;-.4133,-1.1415,.6693;.5189,-.0311,1.2808;1.3879,-.2141,-1.9631;-.8511,-1.6394,1.3682;3.2485,.4656,.2761;2.9362,.0611,-.5754;-2.5447,2.6203,.9793;-2.6347,1.7075,.6714;-2.8113,2.5874,1.9027;.1205,2.9064,.9488;-.8666,2.8223,.9721;.3355,3.0161,.0158;1.4698,-2.9282,-.5557;.9028,-3.4287,-1.1513;.8459,-2.401,-.0278;-1.3314,-.7199,-.3871;-.6755,.2421,-1.164;-1.7121,-1.792,-1.1966;-2.5002,-.1453,.1636; 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 802.1445218919 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 1.950e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.14,.7009,1.6071;2.0317,.607,1.0737;.7071,1.6074,1.345;3.7926,-.2129,.6918;2.238,-.6674,-1.9175;2.0122,-1.532,-1.5119;-.4133,-1.1415,.6693;.5189,-.0311,1.2808;1.3879,-.2141,-1.9631;-.8511,-1.6394,1.3682;3.2485,.4656,.2761;2.9362,.0611,-.5754;-2.5447,2.6203,.9793;-2.6347,1.7075,.6714;-2.8113,2.5874,1.9027;.1205,2.9064,.9488;-.8666,2.8223,.9721;.3355,3.0161,.0158;1.4698,-2.9282,-.5557;.9028,-3.4287,-1.1513;.8459,-2.401,-.0278;-1.3314,-.7199,-.3871;-.6755,.2421,-1.164;-1.7121,-1.792,-1.1966;-2.5002,-.1453,.1636; 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 1760 GEPOL Volume 1154.3266 GEPOL Surface-area 848.2455 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02477010 802.14452189 -1660.16929199 -2787.09373656 1126.92444457 -0.07197831 -1710.74177353 852.71700344 2.00622453 51.000035021527 51.000035021527 102.000070043054 -54.241742026862 -4.636015842526 -58.877757869388 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 -681.6038 -681.5172 -681.3300 -531.4479 -530.5698 -530.5602 -530.4996 -530.4307 -530.2772 -530.2048 -191.9032 -35.4798 -34.2195 -34.0918 -31.9120 -30.7146 -30.5792 -30.3806 -30.2195 -30.0029 -29.8794 -17.3175 -17.1646 -17.1127 -16.3213 -16.2733 -16.2492 -16.0294 -15.9221 -15.7269 -15.0811 -14.9748 -13.6571 -13.1938 -13.0660 -12.8148 -12.6180 -12.6063 -12.4921 -12.3179 -12.2076 -11.8302 -11.8017 -11.3739 -11.1301 -10.6165 -10.4122 -10.3199 -10.1931 -10.1207 -10.0738 2.9652 3.7666 4.3761 4.8397 4.9610 5.3300 6.3740 6.6549 7.5207 7.7031 7.8890 8.4692 8.6221 9.1706 9.3298 9.7863 10.3993 11.0140 12.4209 13.3814 13.8259 15.1716 21.2180 21.8076 22.2462 22.8906 23.4278 23.9749 24.2551 24.4879 24.9571 25.0828 25.6158 26.2238 26.3627 26.6927 26.8427 27.3289 27.6961 27.9673 28.2838 28.5078 28.7440 29.2432 30.0276 30.9813 31.2010 31.3141 31.5503 31.8825 32.0376 32.2126 32.3612 32.7744 32.9961 33.1636 33.4561 33.5448 33.9890 34.1931 34.8312 35.0821 35.3614 36.0769 36.5804 36.6823 37.4698 37.6038 38.1678 38.9543 39.9600 40.7998 42.0552 42.2756 45.1717 46.1726 46.4141 46.7859 46.9069 47.4906 47.7662 47.8515 47.9111 47.9607 48.1429 48.2124 48.3405 48.5072 48.5622 48.7615 48.8725 49.0985 49.1593 49.2249 49.3103 49.5387 49.9378 50.1533 50.4290 50.8615 51.9176 52.3511 53.1276 53.2564 53.9418 54.2874 55.5711 56.5749 62.4641 65.9568 66.3478 67.1998 67.6646 68.2507 68.4453 68.5346 68.7060 70.7195 72.9921 73.3604 73.4515 74.1777 74.2572 74.9939 75.4381 78.1962 79.3273 84.3800 87.7485 89.0672 89.1190 270.6582 688.5673 689.1677 691.7110 694.3208 695.6785 695.7576 698.4932 890.4878 891.1116 899.1737 -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 -0.911080 0.505129 0.509390 0.475215 -0.914109 0.458261 -0.772920 0.522107 0.459381 0.487732 -0.903263 0.474733 -0.891261 0.473440 0.471072 -0.903220 0.477847 0.473697 -0.899673 0.463180 0.472916 0.700684 -0.411254 -0.403369 -0.414637 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 0.4949 0.4906 0.5248 8.9141 0.5417 8.7729 0.4779 0.5406 0.5123 8.9033 0.5253 8.8913 0.5266 0.5289 8.9032 0.5222 0.5263 8.8997 0.5368 0.5271 4.2993 9.4113 9.4034 9.4146 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9111 0.5051 0.5094 0.4752 -0.9141 0.4583 -0.7729 0.5221 0.4594 0.4877 -0.9033 0.4747 -0.8913 0.4734 0.4711 -0.9032 0.4778 0.4737 -0.8997 0.4632 0.4729 0.7007 -0.4113 -0.4034 -0.4146 1.6755 0.7707 0.7658 0.7593 1.6381 0.8162 1.8898 0.7534 0.7896 0.7436 1.6667 0.8027 1.6651 0.7886 0.7628 1.6674 0.7977 0.7612 1.6525 0.7714 0.7922 3.6640 0.9874 0.9953 0.9947 1.6755 0.7707 0.7658 0.7593 1.6381 0.8162 1.8898 0.7534 0.7896 0.7436 1.6667 0.8027 1.6651 0.7886 0.7628 1.6674 0.7977 0.7612 1.6525 0.7714 0.7922 3.6640 0.9874 0.9953 0.9947 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5194 0.5256 0.5599 0.2496 0.2393 0.7590 0.6658 0.7477 0.1803 0.1512 0.1870 0.7351 0.8245 0.6214 0.7027 0.7648 0.1679 0.6296 0.7592 0.7702 0.6895 0.9055 0.9623 0.8770 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009968834 -857.949184431703 14.14419 -13.47928 0.66491 5.19702 -5.30908 -0.11206 6.68121 -4.51624 2.16497 2.26754 5.76364 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:1.1333,.701,1.6082;2.0246,.606,1.0754;.7033,1.6095,1.3432;3.7925,-.199,.6927;2.2471,-.6785,-1.9119;2.0166,-1.5422,-1.505;-.3993,-1.1541,.6594;.5137,-.0312,1.2803;1.3974,-.226,-1.9697;-.8391,-1.6518,1.3576;3.2419,.4724,.2739;2.9307,.0597,-.5754;-2.5519,2.6202,.9815;-2.6367,1.7067,.6731;-2.806,2.5834,1.9087;.113,2.9024,.947;-.8742,2.8189,.9671;.3331,3.0282,.017;1.463,-2.9309,-.5549;.8948,-3.4276,-1.1525;.8388,-2.3987,-.0308;-1.3228,-.7149,-.3867;-.6633,.2392,-1.1693;-1.7291,-1.7788,-1.1945;-2.4747,-.123,.1807; 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 802.8668282822 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 1.943e-02 Time for diagonalization 0.013 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 0.031 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:1.1333,.701,1.6082;2.0246,.606,1.0754;.7033,1.6095,1.3432;3.7925,-.199,.6927;2.2471,-.6785,-1.9119;2.0166,-1.5422,-1.505;-.3993,-1.1541,.6594;.5137,-.0312,1.2803;1.3974,-.226,-1.9697;-.8391,-1.6518,1.3576;3.2419,.4724,.2739;2.9307,.0597,-.5754;-2.5519,2.6202,.9815;-2.6367,1.7067,.6731;-2.806,2.5834,1.9087;.113,2.9024,.947;-.8742,2.8189,.9671;.3331,3.0282,.017;1.463,-2.9309,-.5549;.8948,-3.4276,-1.1525;.8388,-2.3987,-.0308;-1.3228,-.7149,-.3867;-.6633,.2392,-1.1693;-1.7291,-1.7788,-1.1945;-2.4747,-.123,.1807; 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 1761 GEPOL Volume 1152.4791 GEPOL Surface-area 845.9646 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02513796 802.86682828 -1660.89196624 -2788.53140566 1127.63943942 -0.07170901 -1710.74404088 852.71890292 2.00622272 51.000053776238 51.000053776238 102.000107552475 -54.241963035793 -4.636447304689 -58.878410340483 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 -681.6270 -681.5274 -681.3415 -531.4432 -530.5653 -530.5588 -530.4937 -530.4546 -530.2627 -530.2055 -191.9206 -35.4981 -34.2384 -34.1059 -31.9096 -30.7110 -30.5721 -30.3828 -30.2159 -30.0061 -29.8680 -17.3260 -17.1706 -17.1041 -16.3385 -16.2700 -16.2541 -16.0257 -15.9200 -15.7235 -15.0960 -14.9853 -13.6645 -13.2055 -13.0688 -12.8208 -12.6242 -12.6187 -12.4973 -12.3172 -12.2081 -11.8364 -11.8111 -11.3850 -11.1399 -10.6092 -10.4093 -10.3166 -10.2034 -10.1123 -10.0695 2.9789 3.7767 4.3804 4.8414 4.9670 5.3314 6.3892 6.6553 7.5388 7.7285 7.9375 8.4752 8.6363 9.2005 9.3334 9.7884 10.4095 11.0167 12.3868 13.3488 13.7959 15.1536 21.2244 21.8201 22.2506 22.8991 23.3930 23.9542 24.2442 24.4892 24.9528 25.0616 25.6174 26.2097 26.3574 26.6807 26.8119 27.3220 27.6832 27.9704 28.3140 28.5192 28.7647 29.2364 29.9824 31.0066 31.2346 31.3565 31.5646 31.8739 32.0256 32.2252 32.3937 32.7853 33.0044 33.1358 33.4926 33.5734 34.0007 34.1703 34.8926 35.0801 35.3516 36.1447 36.5892 36.6779 37.4966 37.6277 38.2032 39.0420 39.8437 40.7965 42.0667 42.2373 45.1802 46.1867 46.4046 46.8020 46.8955 47.5121 47.7775 47.8614 47.9217 47.9686 48.1477 48.2066 48.3503 48.5212 48.5641 48.7656 48.8771 49.1115 49.1638 49.2164 49.2994 49.5234 49.9192 50.1253 50.4238 50.8025 51.9276 52.3126 53.1219 53.2743 53.9582 54.2869 55.6098 56.5448 62.4132 66.0013 66.3538 67.2826 67.8166 68.2921 68.4747 68.5694 68.7427 70.7070 72.9302 73.4638 73.5035 74.2622 74.3213 75.0268 75.4775 78.1790 79.3419 84.3612 87.7387 89.0335 89.1330 270.6444 688.6192 689.2124 691.7471 694.4339 695.7082 695.7931 698.5154 890.4908 891.1076 899.1815 -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 -0.911134 0.504657 0.509806 0.474835 -0.914285 0.458448 -0.773794 0.522394 0.459476 0.488281 -0.904098 0.474788 -0.892210 0.473657 0.470873 -0.903464 0.477966 0.474136 -0.901139 0.462780 0.473802 0.701340 -0.410402 -0.402832 -0.413880 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 0.4953 0.4902 0.5252 8.9143 0.5416 8.7738 0.4776 0.5405 0.5117 8.9041 0.5252 8.8922 0.5263 0.5291 8.9035 0.5220 0.5259 8.9011 0.5372 0.5262 4.2987 9.4104 9.4028 9.4139 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 0.5047 0.5098 0.4748 -0.9143 0.4584 -0.7738 0.5224 0.4595 0.4883 -0.9041 0.4748 -0.8922 0.4737 0.4709 -0.9035 0.4780 0.4741 -0.9011 0.4628 0.4738 0.7013 -0.4104 -0.4028 -0.4139 1.6755 0.7714 0.7651 0.7596 1.6383 0.8163 1.8900 0.7531 0.7894 0.7431 1.6654 0.8026 1.6643 0.7890 0.7629 1.6669 0.7978 0.7608 1.6514 0.7717 0.7920 3.6629 0.9886 0.9960 0.9962 1.6755 0.7714 0.7651 0.7596 1.6383 0.8163 1.8900 0.7531 0.7894 0.7431 1.6654 0.8026 1.6643 0.7890 0.7629 1.6669 0.7978 0.7608 1.6514 0.7717 0.7920 3.6629 0.9886 0.9960 0.9962 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5202 0.5243 0.5598 0.2493 0.2398 0.7594 0.6643 0.7478 0.1816 0.1527 0.1869 0.7347 0.1020 0.8209 0.6200 0.7007 0.7650 0.1688 0.6286 0.7588 0.7706 0.6857 0.9072 0.9633 0.8758 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 20 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009984527 -857.949135889297 14.08791 -13.43698 0.65093 5.13613 -5.24025 -0.10412 6.64889 -4.50171 2.14718 2.24609 5.70910 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:1.1266,.703,1.6072;2.018,.6134,1.0748;.6897,1.6084,1.3389;3.793,-.1819,.698;2.2606,-.6934,-1.9066;2.0246,-1.5565,-1.4995;-.3847,-1.1659,.6501;.5163,-.0359,1.2793;1.4121,-.241,-1.9784;-.8252,-1.6651,1.3479;3.2365,.4805,.2724;2.9285,.056,-.5737;-2.5601,2.6231,.9839;-2.635,1.7089,.6745;-2.8051,2.5803,1.914;.1039,2.8989,.9473;-.8838,2.8198,.9648;.3278,3.0364,.0199;1.4544,-2.9361,-.556;.8889,-3.4297,-1.1586;.8276,-2.3963,-.0408;-1.3155,-.7088,-.3841;-.6513,.2344,-1.175;-1.7523,-1.7631,-1.1885;-2.449,-.0989,.2034; 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 803.3378565572 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 1.939e-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:1.1266,.703,1.6072;2.018,.6134,1.0748;.6897,1.6084,1.3389;3.793,-.1819,.698;2.2606,-.6934,-1.9066;2.0246,-1.5565,-1.4995;-.3847,-1.1659,.6501;.5163,-.0359,1.2793;1.4121,-.241,-1.9784;-.8252,-1.6651,1.3479;3.2365,.4805,.2724;2.9285,.056,-.5737;-2.5601,2.6231,.9839;-2.635,1.7089,.6745;-2.8051,2.5803,1.914;.1039,2.8989,.9473;-.8838,2.8198,.9648;.3278,3.0364,.0199;1.4544,-2.9361,-.556;.8889,-3.4297,-1.1586;.8276,-2.3963,-.0408;-1.3155,-.7088,-.3841;-.6513,.2344,-1.175;-1.7523,-1.7631,-1.1885;-2.449,-.0989,.2034; 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 1760 GEPOL Volume 1150.6691 GEPOL Surface-area 843.8453 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02539524 803.33785656 -1661.36325180 -2789.46278039 1128.09952859 -0.07153222 -1710.74231174 852.71691650 2.00622537 51.000069483827 51.000069483827 102.000138967654 -54.241724995670 -4.636815765003 -58.878540760674 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 -681.6485 -681.5396 -681.3532 -531.4361 -530.5721 -530.5487 -530.4870 -530.4796 -530.2487 -530.2058 -191.9431 -35.5112 -34.2568 -34.1169 -31.9094 -30.7096 -30.5630 -30.3842 -30.2127 -30.0056 -29.8542 -17.3347 -17.1776 -17.0993 -16.3529 -16.2768 -16.2451 -16.0246 -15.9149 -15.7193 -15.1062 -14.9924 -13.6708 -13.2170 -13.0705 -12.8243 -12.6363 -12.6225 -12.5008 -12.3148 -12.2096 -11.8411 -11.8228 -11.3955 -11.1501 -10.6050 -10.4075 -10.3120 -10.2124 -10.1042 -10.0640 2.9913 3.7847 4.3821 4.8388 4.9726 5.3319 6.4020 6.6606 7.5558 7.7396 7.9914 8.4736 8.6467 9.2285 9.3382 9.8029 10.4236 11.0119 12.3538 13.3070 13.7577 15.1242 21.2131 21.8377 22.2597 22.9090 23.3561 23.9328 24.2404 24.4841 24.9423 25.0406 25.6211 26.2030 26.3525 26.6725 26.7788 27.3197 27.6819 27.9571 28.3370 28.5226 28.7783 29.2237 29.9473 31.0142 31.2728 31.3996 31.5763 31.8666 32.0176 32.2417 32.4111 32.7881 33.0131 33.1158 33.5319 33.6035 34.0177 34.1553 34.9567 35.0875 35.3455 36.2155 36.5980 36.6516 37.5186 37.6426 38.2289 39.1160 39.7648 40.7652 42.0504 42.2101 45.1803 46.1562 46.4093 46.8111 46.8952 47.5292 47.7892 47.8676 47.9303 47.9720 48.1562 48.2006 48.3603 48.5368 48.5657 48.7654 48.8802 49.1354 49.1389 49.2024 49.2918 49.5072 49.9056 50.0923 50.4250 50.7619 51.9267 52.2733 53.1288 53.2764 53.9602 54.2832 55.6438 56.5144 62.3483 66.0132 66.3720 67.3654 67.9538 68.3102 68.5087 68.6008 68.7675 70.6779 72.8514 73.4786 73.6693 74.3383 74.4181 75.0517 75.5015 78.1885 79.3804 84.3296 87.7032 88.9957 89.1177 270.6078 688.6693 689.2663 691.7945 694.5454 695.7176 695.8481 698.5486 890.4656 891.1064 899.1722 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 -0.911225 0.504346 0.510370 0.474513 -0.914314 0.458598 -0.774709 0.522427 0.459469 0.488798 -0.904779 0.474783 -0.893173 0.473931 0.470620 -0.903591 0.478088 0.474515 -0.902939 0.462383 0.474854 0.702931 -0.409590 -0.402330 -0.413975 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 8.9112 0.4957 0.4896 0.5255 8.9143 0.5414 8.7747 0.4776 0.5405 0.5112 8.9048 0.5252 8.8932 0.5261 0.5294 8.9036 0.5219 0.5255 8.9029 0.5376 0.5251 4.2971 9.4096 9.4023 9.4140 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 -0.9112 0.5043 0.5104 0.4745 -0.9143 0.4586 -0.7747 0.5224 0.4595 0.4888 -0.9048 0.4748 -0.8932 0.4739 0.4706 -0.9036 0.4781 0.4745 -0.9029 0.4624 0.4749 0.7029 -0.4096 -0.4023 -0.4140 1.6754 0.7717 0.7642 0.7599 1.6384 0.8163 1.8900 0.7531 0.7891 0.7426 1.6643 0.8025 1.6636 0.7893 0.7631 1.6667 0.7978 0.7605 1.6498 0.7719 0.7916 3.6604 0.9897 0.9968 0.9966 1.6754 0.7717 0.7642 0.7599 1.6384 0.8163 1.8900 0.7531 0.7891 0.7426 1.6643 0.8025 1.6636 0.7893 0.7631 1.6667 0.7978 0.7605 1.6498 0.7719 0.7916 3.6604 0.9897 0.9968 0.9966 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5210 0.5224 0.5603 0.2490 0.2407 0.7596 0.6627 0.7482 0.1827 0.1543 0.1865 0.7343 0.1058 0.8173 0.6188 0.6985 0.7652 0.1700 0.6275 0.7585 0.7711 0.6814 0.9093 0.9644 0.8731 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 20 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009994516 -857.949045753429 14.04792 -13.40452 0.64340 5.06286 -5.16390 -0.10104 6.58770 -4.47029 2.11741 2.21531 5.63086 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:1.1255,.705,1.6053;2.0175,.6178,1.0731;.6853,1.6099,1.3405;3.7952,-.1753,.7033;2.2718,-.7,-1.9064;2.0343,-1.5637,-1.5002;-.3823,-1.1663,.6488;.519,-.0353,1.2767;1.4242,-.2478,-1.9833;-.8193,-1.6689,1.3472;3.2376,.4837,.274;2.9327,.0553,-.5716;-2.562,2.6275,.9837;-2.6305,1.713,.6738;-2.8116,2.5827,1.9128;.1004,2.8986,.9495;-.8877,2.8235,.9684;.3225,3.0321,.0213;1.4503,-2.9388,-.5608;.8903,-3.4329,-1.1679;.8199,-2.3972,-.0512;-1.3184,-.7079,-.38;-.6549,.2303,-1.1774;-1.7662,-1.7602,-1.1797;-2.4469,-.0945,.2152; 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 802.9787763948 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 1.936e-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 0.022 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.1255,.705,1.6053;2.0175,.6178,1.0731;.6853,1.6099,1.3405;3.7952,-.1753,.7033;2.2718,-.7,-1.9064;2.0343,-1.5637,-1.5002;-.3823,-1.1663,.6488;.519,-.0353,1.2767;1.4242,-.2478,-1.9833;-.8193,-1.6689,1.3472;3.2376,.4837,.274;2.9327,.0553,-.5716;-2.562,2.6275,.9837;-2.6305,1.713,.6738;-2.8116,2.5827,1.9128;.1004,2.8986,.9495;-.8877,2.8235,.9684;.3225,3.0321,.0213;1.4503,-2.9388,-.5608;.8903,-3.4329,-1.1679;.8199,-2.3972,-.0512;-1.3184,-.7079,-.38;-.6549,.2303,-1.1774;-1.7662,-1.7602,-1.1797;-2.4469,-.0945,.2152; 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 1760 GEPOL Volume 1150.7423 GEPOL Surface-area 843.9500 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02534513 802.97877639 -1661.00412153 -2788.74647514 1127.74235361 -0.07153633 -1710.73988649 852.71454135 2.00622811 51.000065941422 51.000065941422 102.000131882845 -54.241670917670 -4.636843892589 -58.878514810259 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 -681.6488 -681.5344 -681.3519 -531.4302 -530.5768 -530.5428 -530.4837 -530.4803 -530.2409 -530.2027 -191.9408 -35.5093 -34.2553 -34.1160 -31.9111 -30.7121 -30.5599 -30.3805 -30.2128 -30.0023 -29.8499 -17.3332 -17.1828 -17.1034 -16.3507 -16.2789 -16.2422 -16.0259 -15.9119 -15.7207 -15.1040 -14.9899 -13.6697 -13.2174 -13.0694 -12.8217 -12.6365 -12.6203 -12.4951 -12.3111 -12.2078 -11.8380 -11.8247 -11.3927 -11.1505 -10.6059 -10.4071 -10.3102 -10.2119 -10.1011 -10.0614 2.9919 3.7840 4.3799 4.8337 4.9741 5.3278 6.4040 6.6674 7.5593 7.7397 7.9953 8.4643 8.6467 9.2295 9.3455 9.8128 10.4380 11.0195 12.3576 13.2978 13.7664 15.1293 21.2048 21.8345 22.2636 22.9109 23.3530 23.9263 24.2454 24.4797 24.9440 25.0388 25.6280 26.2121 26.3424 26.6782 26.7701 27.3193 27.6875 27.9371 28.3321 28.5175 28.7740 29.2163 29.9444 30.9961 31.2910 31.4118 31.5748 31.8607 32.0222 32.2483 32.3995 32.7786 33.0094 33.1082 33.5375 33.5972 34.0172 34.1615 34.9686 35.1014 35.3465 36.2356 36.5972 36.6272 37.5203 37.6516 38.2196 39.1186 39.7736 40.7420 42.0086 42.2150 45.1846 46.1271 46.4472 46.8195 46.9019 47.5316 47.7886 47.8655 47.9341 47.9674 48.1639 48.1997 48.3610 48.5422 48.5663 48.7610 48.8756 49.1166 49.1433 49.2213 49.2910 49.5077 49.9020 50.0883 50.4428 50.7658 51.9211 52.2573 53.1389 53.2777 53.9616 54.2870 55.6506 56.4982 62.3532 66.0143 66.3900 67.3754 67.9718 68.2954 68.5172 68.5958 68.7590 70.6804 72.8414 73.5059 73.6860 74.3493 74.4390 75.0606 75.4967 78.2391 79.4195 84.3279 87.6902 89.0073 89.1190 270.6037 688.6780 689.2877 691.8036 694.5616 695.7019 695.8580 698.5578 890.4479 891.1284 899.1743 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 -0.911506 0.504409 0.510561 0.474472 -0.914015 0.458640 -0.774743 0.522406 0.459270 0.488799 -0.904525 0.474749 -0.893246 0.473992 0.470573 -0.903725 0.478143 0.474563 -0.903250 0.462294 0.475083 0.702984 -0.409515 -0.401813 -0.414600 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 8.9115 0.4956 0.4894 0.5255 8.9140 0.5414 8.7747 0.4776 0.5407 0.5112 8.9045 0.5253 8.8932 0.5260 0.5294 8.9037 0.5219 0.5254 8.9033 0.5377 0.5249 4.2970 9.4095 9.4018 9.4146 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9115 0.5044 0.5106 0.4745 -0.9140 0.4586 -0.7747 0.5224 0.4593 0.4888 -0.9045 0.4747 -0.8932 0.4740 0.4706 -0.9037 0.4781 0.4746 -0.9033 0.4623 0.4751 0.7030 -0.4095 -0.4018 -0.4146 1.6748 0.7716 0.7640 0.7599 1.6386 0.8163 1.8900 0.7532 0.7889 0.7427 1.6645 0.8025 1.6637 0.7894 0.7632 1.6666 0.7978 0.7605 1.6494 0.7719 0.7915 3.6603 0.9896 0.9974 0.9958 1.6748 0.7716 0.7640 0.7599 1.6386 0.8163 1.8900 0.7532 0.7889 0.7427 1.6645 0.8025 1.6637 0.7894 0.7632 1.6666 0.7978 0.7605 1.6494 0.7719 0.7915 3.6603 0.9896 0.9974 0.9958 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5209 0.5217 0.5606 0.2490 0.2411 0.7596 0.6625 0.7492 0.1825 0.1546 0.1863 0.7343 0.1065 0.8169 0.6190 0.6979 0.7653 0.1705 0.6270 0.7584 0.7712 0.6805 0.9106 0.9652 0.8717 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 20 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009982267 -857.949054286576 14.09025 -13.43226 0.65799 5.05282 -5.15562 -0.10280 6.53560 -4.43647 2.09913 2.20224 5.59765 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:1.1255,.705,1.6053;2.0175,.6178,1.0731;.6853,1.6099,1.3405;3.7952,-.1753,.7033;2.2718,-.7,-1.9064;2.0343,-1.5637,-1.5002;-.3823,-1.1663,.6488;.519,-.0353,1.2767;1.4242,-.2478,-1.9833;-.8193,-1.6689,1.3472;3.2376,.4837,.274;2.9327,.0553,-.5716;-2.562,2.6275,.9837;-2.6305,1.713,.6738;-2.8116,2.5827,1.9128;.1004,2.8986,.9495;-.8877,2.8235,.9684;.3225,3.0321,.0213;1.4503,-2.9388,-.5608;.8903,-3.4329,-1.1679;.8199,-2.3972,-.0512;-1.3184,-.7079,-.38;-.6549,.2303,-1.1774;-1.7662,-1.7602,-1.1797;-2.4469,-.0945,.2152; 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 802.9787763948 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 1.936e-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 0.021 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:1.1255,.705,1.6053;2.0175,.6178,1.0731;.6853,1.6099,1.3405;3.7952,-.1753,.7033;2.2718,-.7,-1.9064;2.0343,-1.5637,-1.5002;-.3823,-1.1663,.6488;.519,-.0353,1.2767;1.4242,-.2478,-1.9833;-.8193,-1.6689,1.3472;3.2376,.4837,.274;2.9327,.0553,-.5716;-2.562,2.6275,.9837;-2.6305,1.713,.6738;-2.8116,2.5827,1.9128;.1004,2.8986,.9495;-.8877,2.8235,.9684;.3225,3.0321,.0213;1.4503,-2.9388,-.5608;.8903,-3.4329,-1.1679;.8199,-2.3972,-.0512;-1.3184,-.7079,-.38;-.6549,.2303,-1.1774;-1.7662,-1.7602,-1.1797;-2.4469,-.0945,.2152; 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 1760 GEPOL Volume 1150.7423 GEPOL Surface-area 843.9500 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02536935 802.97877639 -1661.00414574 -2788.74787559 1127.74372985 -0.07153670 -1710.74137392 852.71600457 2.00622642 51.000065944519 51.000065944519 102.000131889038 -54.241713960073 -4.636845366383 -58.878559326456 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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25.6277 26.2115 26.3421 26.6778 26.7697 27.3191 27.6871 27.9366 28.3319 28.5169 28.7737 29.2159 29.9441 30.9955 31.2906 31.4111 31.5746 31.8604 32.0219 32.2476 32.3989 32.7783 33.0093 33.1078 33.5371 33.5965 34.0170 34.1616 34.9684 35.1008 35.3466 36.2356 36.5971 36.6270 37.5202 37.6516 38.2194 39.1184 39.7732 40.7415 42.0080 42.2150 45.1844 46.1269 46.4473 46.8199 46.9025 47.5310 47.7884 47.8649 47.9335 47.9671 48.1633 48.1997 48.3603 48.5416 48.5655 48.7604 48.8749 49.1159 49.1430 49.2211 49.2903 49.5070 49.9022 50.0878 50.4423 50.7651 51.9210 52.2568 53.1384 53.2778 53.9611 54.2868 55.6502 56.4978 62.3527 66.0139 66.3896 67.3747 67.9712 68.2949 68.5166 68.5961 68.7581 70.6803 72.8411 73.5058 73.6852 74.3486 74.4384 75.0603 75.4964 78.2397 79.4199 84.3273 87.6900 89.0072 89.1187 270.6036 688.6762 689.2865 691.8013 694.5597 695.6997 695.8571 698.5592 890.4470 891.1283 899.1734 -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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