Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1176,-.7972,-.2853;-1.0287,-1.5041,.0604;-.2499,.4315,-.9043;.851,-.4972,.8711;.9097,-1.5335,-1.2687;-1.5393,1.2646,-.183;2.1084,-.9896,-1.6968;3.129,.4709,.7181;-.823,2.1418,2.9624;-3.8955,-.7901,.0896;3.0477,-.5599,-1.981;2.8777,.113,-2.6579;-2.2465,1.6252,.4019;-1.8756,1.5326,1.3689;3.4214,-.0729,-1.1392;-3.0704,.9973,.2938;-1.288,1.3358,2.7067;-.5928,.6747,2.5978;3.87,.5601,.1049;4.5722,.02,.4888;-4.2302,.1149,.1198;-4.5983,.268,-.7593;1.0654,-2.452,-1.0165; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 668.1739608269 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 1.997e-02 Time for diagonalization 0.006 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 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1176,-.7972,-.2853;-1.0287,-1.5041,.0604;-.2499,.4315,-.9043;.851,-.4972,.8711;.9097,-1.5335,-1.2687;-1.5393,1.2646,-.183;2.1084,-.9896,-1.6968;3.129,.4709,.7181;-.823,2.1418,2.9624;-3.8955,-.7901,.0896;3.0477,-.5599,-1.981;2.8777,.113,-2.6579;-2.2465,1.6252,.4019;-1.8756,1.5326,1.3689;3.4214,-.0729,-1.1392;-3.0704,.9973,.2938;-1.288,1.3358,2.7067;-.5928,.6747,2.5978;3.87,.5601,.1049;4.5722,.02,.4888;-4.2302,.1149,.1198;-4.5983,.268,-.7593;1.0654,-2.452,-1.0165; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1629 GEPOL Volume 1052.2907 GEPOL Surface-area 792.3209 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16396296 668.17396083 -1450.33792379 -2401.35190114 951.01397735 -0.14408819 -1559.38620385 777.22224089 2.00635818 46.000044040082 46.000044040082 92.000088080165 -49.259765378199 -4.187011980113 -53.446777358313 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0208 -681.6691 -681.5976 -532.0706 -532.0554 -531.2366 -531.2364 -531.2174 -530.6796 -192.2015 -35.7483 -34.5259 -34.3211 -32.4869 -32.4560 -31.1994 -31.1171 -30.9964 -30.4079 -17.9342 -17.6720 -17.6375 -17.5746 -17.2125 -16.7393 -16.7264 -16.7097 -16.0760 -15.3181 -15.2291 -14.0022 -13.8402 -13.1810 -13.1306 -12.9776 -12.8932 -12.7538 -12.5580 -12.2300 -12.1599 -11.6377 -11.4002 -11.1711 -11.0351 -10.9123 -10.5053 2.9291 3.2895 3.7793 4.2719 4.7454 5.5655 5.6254 5.7841 6.0952 7.5402 7.8327 8.2428 8.6112 9.3501 9.6480 9.8784 10.3179 12.4881 12.7292 13.3097 14.8587 20.7866 21.4836 21.8145 21.9361 22.4693 23.1038 23.7922 23.9890 24.0884 24.5999 25.5061 25.8093 25.9815 26.0403 26.6837 26.8389 27.5740 27.9814 28.0881 28.5382 29.7484 29.8841 30.2632 30.7511 31.2277 31.3913 31.4939 31.8119 32.1690 32.3503 32.7029 32.7896 33.0026 33.4791 33.7472 34.4718 35.0999 35.3697 35.6638 36.1556 36.5502 37.0694 37.4396 38.5016 39.3737 39.9582 40.8674 42.2186 44.7809 45.8396 46.0085 46.2250 46.3764 46.5395 46.6950 47.2055 47.2715 47.4872 47.6097 47.6197 47.6597 48.0663 48.3515 48.5645 48.6395 48.8037 49.0122 49.1778 49.4089 49.7582 50.1090 51.2143 51.9149 52.3350 52.7665 53.9963 56.6306 62.3426 64.5988 64.6473 64.9479 65.4910 65.9692 67.6900 68.3176 70.5635 71.3682 71.9295 72.1549 72.3061 73.0472 76.3050 77.1956 78.5109 80.0394 82.8356 87.4943 88.7285 88.9903 270.5949 687.4429 688.1611 691.2439 694.0778 697.2333 697.2996 889.7694 890.8199 898.8936 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712270 -0.397579 -0.421444 -0.404758 -0.770753 0.521255 0.541627 0.487000 0.491700 0.490580 -0.855871 0.516971 -0.876934 0.520199 0.520350 0.519725 -0.856876 0.489877 -0.856147 0.492507 -0.852660 0.492447 0.496516 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2877 9.3976 9.4214 9.4048 8.7708 0.4787 0.4584 0.5130 0.5083 0.5094 8.8559 0.4830 8.8769 0.4798 0.4797 0.4803 8.8569 0.5101 8.8561 0.5075 8.8527 0.5076 0.5035 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7123 -0.3976 -0.4214 -0.4048 -0.7708 0.5213 0.5416 0.4870 0.4917 0.4906 -0.8559 0.5170 -0.8769 0.5202 0.5203 0.5197 -0.8569 0.4899 -0.8561 0.4925 -0.8527 0.4924 0.4965 3.6436 1.0026 0.9855 0.9999 1.8787 0.7521 0.7215 0.7573 0.7438 0.7470 1.7542 0.7221 1.7311 0.7519 0.7504 0.7529 1.7307 0.7532 1.7309 0.7429 1.7363 0.7428 0.7347 3.6436 1.0026 0.9855 0.9999 1.8787 0.7521 0.7215 0.7573 0.7438 0.7470 1.7542 0.7221 1.7311 0.7519 0.7504 0.7529 1.7307 0.7532 1.7309 0.7429 1.7363 0.7428 0.7347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9627 0.8158 0.9215 0.8605 0.1275 0.2520 0.7251 0.6196 0.4628 0.7322 0.7441 0.7413 0.7202 0.5176 0.5225 0.5193 0.2305 0.2324 0.2333 0.7311 0.7435 0.7432 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007814812 -782.101282807359 1.28959 0.17999 1.46958 5.58400 -4.90029 0.68371 1.19995 -1.36470 -0.16475 1.62919 4.14108 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1173,-.799,-.2851;-1.0264,-1.5097,.0631;-.2532,.4286,-.9028;.852,-.4977,.871;.9099,-1.5333,-1.2701;-1.5395,1.2662,-.1822;2.1059,-.9846,-1.6979;3.1294,.472,.7187;-.8244,2.1444,2.9596;-3.8961,-.7902,.0894;3.0469,-.5592,-1.9822;2.8803,.1167,-2.6567;-2.2465,1.626,.4029;-1.8782,1.528,1.3705;3.426,-.0797,-1.1392;-3.073,1.0023,.2917;-1.288,1.3362,2.7079;-.5905,.6773,2.5993;3.8695,.559,.1041;4.5715,.0188,.4877;-4.2295,.1153,.1189;-4.599,.2678,-.7598;1.0674,-2.4512,-1.0166; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 668.0839533437 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 1.988e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.046 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1173,-.799,-.2851;-1.0264,-1.5097,.0631;-.2532,.4286,-.9028;.852,-.4977,.871;.9099,-1.5333,-1.2701;-1.5395,1.2662,-.1822;2.1059,-.9846,-1.6979;3.1294,.472,.7187;-.8244,2.1444,2.9596;-3.8961,-.7902,.0894;3.0469,-.5592,-1.9822;2.8803,.1167,-2.6567;-2.2465,1.626,.4029;-1.8782,1.528,1.3705;3.426,-.0797,-1.1392;-3.073,1.0023,.2917;-1.288,1.3362,2.7079;-.5905,.6773,2.5993;3.8695,.559,.1041;4.5715,.0188,.4877;-4.2295,.1153,.1189;-4.599,.2678,-.7598;1.0674,-2.4512,-1.0166; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1630 GEPOL Volume 1052.3014 GEPOL Surface-area 792.4443 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16392834 668.08395334 -1450.24788168 -2401.17816960 950.93028792 -0.14408568 -1559.38673888 777.22281054 2.00635740 46.000044507140 46.000044507140 92.000089014279 -49.259888540332 -4.187010163591 -53.446898703923 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0303 -681.6606 -681.5924 -532.0710 -532.0586 -531.2361 -531.2353 -531.2168 -530.6798 -192.2036 -35.7484 -34.5295 -34.3136 -32.4894 -32.4591 -31.1982 -31.1181 -30.9959 -30.4077 -17.9401 -17.6789 -17.6382 -17.5808 -17.2140 -16.7395 -16.7237 -16.7073 -16.0734 -15.3151 -15.2291 -14.0040 -13.8400 -13.1814 -13.1308 -12.9780 -12.8952 -12.7501 -12.5586 -12.2297 -12.1590 -11.6358 -11.4018 -11.1700 -11.0347 -10.9111 -10.5061 2.9294 3.2898 3.7785 4.2734 4.7463 5.5669 5.6257 5.7840 6.0957 7.5430 7.8287 8.2455 8.6115 9.3412 9.6352 9.8815 10.3390 12.4897 12.7212 13.3029 14.8483 20.7821 21.4935 21.8099 21.9385 22.4770 23.0988 23.7881 23.9816 24.0813 24.6041 25.5012 25.8076 25.9822 26.0422 26.6835 26.8401 27.5695 27.9830 28.0895 28.5267 29.7403 29.8808 30.2654 30.7563 31.2212 31.3952 31.4896 31.8138 32.1676 32.3509 32.6986 32.7832 32.9960 33.4813 33.7453 34.4767 35.1075 35.3722 35.6620 36.1690 36.5507 37.0661 37.4253 38.5065 39.3773 39.9499 40.8552 42.2171 44.7773 45.8358 46.0054 46.2251 46.3742 46.5309 46.6898 47.2069 47.2727 47.4898 47.6065 47.6137 47.6642 48.0681 48.3487 48.5578 48.6397 48.8052 49.0148 49.1908 49.4090 49.7586 50.1085 51.2102 51.9151 52.3366 52.7652 53.9794 56.6208 62.3265 64.5962 64.6568 64.9442 65.4882 65.9913 67.6889 68.3130 70.5528 71.3626 71.9322 72.1582 72.2988 73.0213 76.3325 77.2273 78.5054 80.0608 82.8251 87.4856 88.7169 88.9885 270.5828 687.4405 688.1682 691.2399 694.0622 697.2285 697.3036 889.7755 890.8129 898.8858 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712570 -0.397806 -0.420975 -0.405175 -0.770895 0.521213 0.541822 0.486963 0.491676 0.490589 -0.855966 0.517009 -0.876961 0.520274 0.520246 0.519754 -0.856818 0.489895 -0.856176 0.492470 -0.852691 0.492457 0.496523 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2874 9.3978 9.4210 9.4052 8.7709 0.4788 0.4582 0.5130 0.5083 0.5094 8.8560 0.4830 8.8770 0.4797 0.4798 0.4802 8.8568 0.5101 8.8562 0.5075 8.8527 0.5075 0.5035 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7126 -0.3978 -0.4210 -0.4052 -0.7709 0.5212 0.5418 0.4870 0.4917 0.4906 -0.8560 0.5170 -0.8770 0.5203 0.5202 0.5198 -0.8568 0.4899 -0.8562 0.4925 -0.8527 0.4925 0.4965 3.6432 1.0024 0.9862 0.9993 1.8786 0.7522 0.7213 0.7574 0.7438 0.7470 1.7539 0.7221 1.7311 0.7517 0.7506 0.7529 1.7308 0.7531 1.7308 0.7430 1.7362 0.7427 0.7347 3.6432 1.0024 0.9862 0.9993 1.8786 0.7522 0.7213 0.7574 0.7438 0.7470 1.7539 0.7221 1.7311 0.7517 0.7506 0.7529 1.7308 0.7531 1.7308 0.7430 1.7362 0.7427 0.7347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9625 0.8166 0.9210 0.8603 0.1274 0.2521 0.7251 0.6197 0.4624 0.7322 0.7442 0.7413 0.7202 0.5179 0.5224 0.5194 0.2306 0.2324 0.2332 0.7312 0.7435 0.7432 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007811817 -782.101271369791 1.29092 0.17798 1.46890 5.61029 -4.91251 0.69778 1.19214 -1.36044 -0.16830 1.63490 4.15559 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1179,-.8,-.2853;-1.0256,-1.5125,.0617;-.2519,.4279,-.9009;.8521,-.5007,.8724;.9116,-1.533,-1.2713;-1.5385,1.2689,-.1831;2.1091,-.9877,-1.6975;3.1317,.4711,.7218;-.8263,2.1454,2.9599;-3.8991,-.7908,.0904;3.0478,-.5563,-1.9809;2.8799,.1138,-2.6606;-2.2469,1.6258,.4016;-1.8772,1.5313,1.3691;3.4198,-.0698,-1.1397;-3.0706,.9984,.2921;-1.2901,1.3375,2.7075;-.5918,.679,2.6002;3.8707,.5591,.1062;4.5712,.0133,.4845;-4.23,.1155,.12;-4.5993,.2692,-.7586;1.0672,-2.4512,-1.0174; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 667.9809271103 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 1.996e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1179,-.8,-.2853;-1.0256,-1.5125,.0617;-.2519,.4279,-.9009;.8521,-.5007,.8724;.9116,-1.533,-1.2713;-1.5385,1.2689,-.1831;2.1091,-.9877,-1.6975;3.1317,.4711,.7218;-.8263,2.1454,2.9599;-3.8991,-.7908,.0904;3.0478,-.5563,-1.9809;2.8799,.1138,-2.6606;-2.2469,1.6258,.4016;-1.8772,1.5313,1.3691;3.4198,-.0698,-1.1397;-3.0706,.9984,.2921;-1.2901,1.3375,2.7075;-.5918,.679,2.6002;3.8707,.5591,.1062;4.5712,.0133,.4845;-4.23,.1155,.12;-4.5993,.2692,-.7586;1.0672,-2.4512,-1.0174; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1632 GEPOL Volume 1052.2499 GEPOL Surface-area 792.5843 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16388307 667.98092711 -1450.14481018 -2400.97351382 950.82870364 -0.14414125 -1559.38702236 777.22313929 2.00635692 46.000044510382 46.000044510382 92.000089020763 -49.259983490497 -4.186997591216 -53.446981081714 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0313 -681.6572 -681.5949 -532.0672 -532.0562 -531.2356 -531.2333 -531.2183 -530.6814 -192.2040 -35.7478 -34.5313 -34.3077 -32.4906 -32.4612 -31.1983 -31.1183 -30.9962 -30.4079 -17.9418 -17.6847 -17.6403 -17.5839 -17.2121 -16.7400 -16.7217 -16.7044 -16.0707 -15.3120 -15.2288 -14.0027 -13.8365 -13.1779 -13.1294 -12.9777 -12.8973 -12.7530 -12.5579 -12.2284 -12.1578 -11.6344 -11.4023 -11.1707 -11.0345 -10.9122 -10.5064 2.9301 3.2908 3.7781 4.2735 4.7460 5.5651 5.6245 5.7848 6.0944 7.5418 7.8284 8.2491 8.6092 9.3595 9.6368 9.8759 10.3209 12.4924 12.7161 13.2930 14.8385 20.7875 21.4793 21.8317 21.9376 22.4719 23.0953 23.7872 23.9772 24.0770 24.6031 25.5066 25.8088 25.9858 26.0438 26.6783 26.8461 27.5727 27.9730 28.0865 28.5205 29.7504 29.8854 30.2698 30.7584 31.2291 31.3883 31.4914 31.7990 32.1686 32.3553 32.7034 32.7780 32.9971 33.4829 33.7461 34.4775 35.1045 35.3768 35.6655 36.1463 36.5485 37.0611 37.4085 38.4955 39.3556 39.9453 40.8625 42.2106 44.7697 45.8295 46.0001 46.2231 46.3783 46.5336 46.6894 47.2031 47.2725 47.4868 47.6072 47.6204 47.6605 48.0610 48.3499 48.5625 48.6308 48.8082 49.0181 49.1850 49.4097 49.7668 50.1208 51.2039 51.9172 52.3343 52.7623 53.9646 56.6146 62.3068 64.5976 64.6503 64.9480 65.4868 66.0115 67.6951 68.3436 70.5272 71.3506 71.9300 72.1625 72.2908 73.0094 76.3358 77.2127 78.5211 80.0774 82.8232 87.4769 88.7042 88.9863 270.5784 687.4359 688.1592 691.2460 694.0798 697.2308 697.3045 889.7828 890.7965 898.8714 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712891 -0.398149 -0.420334 -0.405740 -0.771111 0.521148 0.541756 0.486985 0.491660 0.490610 -0.855938 0.517007 -0.876827 0.520291 0.520320 0.519846 -0.856749 0.489866 -0.856203 0.492440 -0.852714 0.492442 0.496504 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2871 9.3981 9.4203 9.4057 8.7711 0.4789 0.4582 0.5130 0.5083 0.5094 8.8559 0.4830 8.8768 0.4797 0.4797 0.4802 8.8567 0.5101 8.8562 0.5076 8.8527 0.5076 0.5035 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7129 -0.3981 -0.4203 -0.4057 -0.7711 0.5211 0.5418 0.4870 0.4917 0.4906 -0.8559 0.5170 -0.8768 0.5203 0.5203 0.5198 -0.8567 0.4899 -0.8562 0.4924 -0.8527 0.4924 0.4965 3.6429 1.0019 0.9870 0.9985 1.8784 0.7522 0.7214 0.7573 0.7438 0.7469 1.7538 0.7221 1.7312 0.7517 0.7506 0.7528 1.7309 0.7531 1.7308 0.7430 1.7361 0.7428 0.7347 3.6429 1.0019 0.9870 0.9985 1.8784 0.7522 0.7214 0.7573 0.7438 0.7469 1.7538 0.7221 1.7312 0.7517 0.7506 0.7528 1.7309 0.7531 1.7308 0.7430 1.7361 0.7428 0.7347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9621 0.8178 0.9204 0.8599 0.1271 0.2521 0.7252 0.6201 0.4624 0.7323 0.7442 0.7413 0.7201 0.5179 0.5223 0.5193 0.2306 0.2323 0.2332 0.7313 0.7435 0.7432 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007808695 -782.101272467929 1.28238 0.17874 1.46112 5.62304 -4.92328 0.69975 1.18401 -1.36296 -0.17894 1.62989 4.14285 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1179,-.8,-.2853;-1.0256,-1.5125,.0617;-.2519,.4279,-.9009;.8521,-.5007,.8724;.9116,-1.533,-1.2713;-1.5385,1.2689,-.1831;2.1091,-.9877,-1.6975;3.1317,.4711,.7218;-.8263,2.1454,2.9599;-3.8991,-.7908,.0904;3.0478,-.5563,-1.9809;2.8799,.1138,-2.6606;-2.2469,1.6258,.4016;-1.8772,1.5313,1.3691;3.4198,-.0698,-1.1397;-3.0706,.9984,.2921;-1.2901,1.3375,2.7075;-.5918,.679,2.6002;3.8707,.5591,.1062;4.5712,.0133,.4845;-4.23,.1155,.12;-4.5993,.2692,-.7586;1.0672,-2.4512,-1.0174; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 667.9809271103 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 1.996e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1179,-.8,-.2853;-1.0256,-1.5125,.0617;-.2519,.4279,-.9009;.8521,-.5007,.8724;.9116,-1.533,-1.2713;-1.5385,1.2689,-.1831;2.1091,-.9877,-1.6975;3.1317,.4711,.7218;-.8263,2.1454,2.9599;-3.8991,-.7908,.0904;3.0478,-.5563,-1.9809;2.8799,.1138,-2.6606;-2.2469,1.6258,.4016;-1.8772,1.5313,1.3691;3.4198,-.0698,-1.1397;-3.0706,.9984,.2921;-1.2901,1.3375,2.7075;-.5918,.679,2.6002;3.8707,.5591,.1062;4.5712,.0133,.4845;-4.23,.1155,.12;-4.5993,.2692,-.7586;1.0672,-2.4512,-1.0174; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1632 GEPOL Volume 1052.2499 GEPOL Surface-area 792.5843 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16389828 667.98092711 -1450.14482539 -2400.97355449 950.82872910 -0.14413435 -1559.38715601 777.22325773 2.00635678 46.000044531530 46.000044531530 92.000089063060 -49.260001513696 -4.186995022663 -53.446996536359 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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36.5483 37.0607 37.4083 38.4953 39.3554 39.9447 40.8621 42.2103 44.7692 45.8294 46.0001 46.2233 46.3789 46.5341 46.6892 47.2026 47.2732 47.4862 47.6071 47.6203 47.6600 48.0609 48.3503 48.5617 48.6303 48.8075 49.0175 49.1855 49.4095 49.7666 50.1215 51.2033 51.9175 52.3341 52.7617 53.9643 56.6139 62.3051 64.5967 64.6514 64.9472 65.4857 66.0105 67.6937 68.3448 70.5258 71.3506 71.9294 72.1632 72.2900 73.0086 76.3369 77.2127 78.5208 80.0780 82.8221 87.4758 88.7031 88.9847 270.5757 687.4344 688.1619 691.2434 694.0796 697.2319 697.3060 889.7830 890.7948 898.8701 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712884 -0.398213 -0.420142 -0.405861 -0.771185 0.521146 0.541759 0.486956 0.491669 0.490633 -0.855930 0.517008 -0.876757 0.520275 0.520359 0.519848 -0.856731 0.489847 -0.856189 0.492404 -0.852734 0.492449 0.496505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2871 9.3982 9.4201 9.4059 8.7712 0.4789 0.4582 0.5130 0.5083 0.5094 8.8559 0.4830 8.8768 0.4797 0.4796 0.4802 8.8567 0.5102 8.8562 0.5076 8.8527 0.5076 0.5035 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7129 -0.3982 -0.4201 -0.4059 -0.7712 0.5211 0.5418 0.4870 0.4917 0.4906 -0.8559 0.5170 -0.8768 0.5203 0.5204 0.5198 -0.8567 0.4898 -0.8562 0.4924 -0.8527 0.4924 0.4965 3.6429 1.0019 0.9873 0.9984 1.8783 0.7522 0.7214 0.7574 0.7438 0.7469 1.7538 0.7221 1.7313 0.7517 0.7505 0.7528 1.7309 0.7531 1.7307 0.7430 1.7361 0.7428 0.7347 3.6429 1.0019 0.9873 0.9984 1.8783 0.7522 0.7214 0.7574 0.7438 0.7469 1.7538 0.7221 1.7313 0.7517 0.7505 0.7528 1.7309 0.7531 1.7307 0.7430 1.7361 0.7428 0.7347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.8182 0.9202 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