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:.7865,.9665,-.3151;-.0737,.1214,-1.0896;.2057,2.2281,-.2427;.9185,.413,.9534;2.1128,1.0252,-.9233;-1.6181,-.102,-.4963;2.8144,-.1568,-1.0824;1.6133,-3.2384,-.0833;-3.8786,2.3809,.6256;-1.1765,-.5483,2.5151;3.3298,-1.0904,-1.1848;4.2483,-.9578,-.9064;-2.5075,-.1529,-.0726;-2.9178,.7984,-.1237;2.8943,-1.7692,-.5301;-2.3496,-.3941,.9275;-3.4738,2.1633,-.2231;-2.7166,2.7587,-.2844;2.232,-2.6882,.4086;1.6795,-2.1481,.9851;-2.107,-.7308,2.334;-2.1927,-1.6861,2.4372;2.1358,1.5239,-1.7429; 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 667.8440383274 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 1.983e-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 0.015 sec Total time needed 0.024 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:.7865,.9665,-.3151;-.0737,.1214,-1.0896;.2057,2.2281,-.2427;.9185,.413,.9534;2.1128,1.0252,-.9233;-1.6181,-.102,-.4963;2.8144,-.1568,-1.0824;1.6133,-3.2384,-.0833;-3.8786,2.3809,.6256;-1.1765,-.5483,2.5151;3.3298,-1.0904,-1.1848;4.2483,-.9578,-.9064;-2.5075,-.1529,-.0726;-2.9178,.7984,-.1237;2.8943,-1.7692,-.5301;-2.3496,-.3941,.9275;-3.4738,2.1633,-.2231;-2.7166,2.7587,-.2844;2.232,-2.6882,.4086;1.6795,-2.1481,.9851;-2.107,-.7308,2.334;-2.1927,-1.6861,2.4372;2.1358,1.5239,-1.7429; 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 1637 GEPOL Volume 1065.7645 GEPOL Surface-area 814.4406 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16307347 667.84403833 -1450.00711180 -2400.58244730 950.57533549 -0.15385490 -1559.42799546 777.26492198 2.00630178 46.000019106515 46.000019106515 92.000038213031 -49.265905663532 -4.187187573390 -53.453093236921 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 -681.9777 -681.6503 -681.5858 -532.0629 -532.0186 -531.2323 -531.2293 -531.2147 -530.6776 -192.1689 -35.7287 -34.4795 -34.3515 -32.4675 -32.4541 -31.2016 -31.1335 -30.9974 -30.4488 -17.8950 -17.6791 -17.6360 -17.6096 -17.3182 -16.7590 -16.7249 -16.6653 -16.1275 -15.3485 -15.1771 -13.9992 -13.7852 -13.1997 -13.0794 -12.9842 -12.8551 -12.7412 -12.5843 -12.2392 -12.0532 -11.6254 -11.3756 -11.1089 -11.0682 -10.9444 -10.5684 2.8150 3.3152 3.7878 4.3154 4.8052 5.5161 5.6013 5.8210 6.2398 7.3238 7.9463 8.0653 8.4888 9.1859 9.7599 9.8496 10.2834 12.2374 12.5615 13.5765 14.8549 20.6797 21.5187 21.9367 22.2836 22.6440 23.1981 23.7239 24.0879 24.1624 24.3826 25.4750 25.8778 25.9487 26.0589 26.5563 26.8950 27.5607 27.5951 28.0103 28.3475 29.5317 30.2777 30.6163 30.8388 31.1245 31.3199 31.6032 31.7910 31.9433 32.3285 32.5089 32.9831 33.0124 33.4309 33.7046 34.3810 35.0696 35.4152 35.7984 36.1064 36.5090 36.7220 37.2946 37.6782 38.6260 39.1944 41.0050 42.5213 44.9147 45.8407 46.0630 46.2023 46.3472 46.5444 46.7673 47.2411 47.2830 47.3697 47.6163 47.6664 47.6914 48.0076 48.1553 48.5504 48.6625 48.8784 48.9727 49.2090 49.3940 49.7422 49.9382 51.3533 51.9676 52.3566 52.8807 54.0375 56.7393 62.0668 64.6661 64.7088 64.9119 65.5321 67.0693 67.1460 68.6588 70.1861 71.8950 71.9735 72.1377 72.5679 73.2980 76.3960 77.7198 78.5765 80.0606 83.1262 87.2731 88.7450 88.9701 270.4922 687.5041 687.9778 691.2117 694.1015 697.2689 697.4512 889.8428 891.0647 898.8387 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 0.708111 -0.427776 -0.396716 -0.398233 -0.768173 0.521758 0.542969 0.492118 0.491355 0.489674 -0.858132 0.517103 -0.880851 0.519064 0.522202 0.519872 -0.853320 0.489858 -0.854004 0.489063 -0.853633 0.492308 0.495383 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 4.2919 9.4278 9.3967 9.3982 8.7682 0.4782 0.4570 0.5079 0.5086 0.5103 8.8581 0.4829 8.8809 0.4809 0.4778 0.4801 8.8533 0.5101 8.8540 0.5109 8.8536 0.5077 0.5046 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 0.7081 -0.4278 -0.3967 -0.3982 -0.7682 0.5218 0.5430 0.4921 0.4914 0.4897 -0.8581 0.5171 -0.8809 0.5191 0.5222 0.5199 -0.8533 0.4899 -0.8540 0.4891 -0.8536 0.4923 0.4954 3.6485 0.9829 1.0044 0.9996 1.8820 0.7532 0.7185 0.7431 0.7438 0.7497 1.7488 0.7224 1.7235 0.7540 0.7486 0.7526 1.7347 0.7476 1.7343 0.7520 1.7345 0.7430 0.7365 3.6485 0.9829 1.0044 0.9996 1.8820 0.7532 0.7185 0.7431 0.7438 0.7497 1.7488 0.7224 1.7235 0.7540 0.7486 0.7526 1.7347 0.7476 1.7343 0.7520 1.7345 0.7430 0.7365 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8027 0.9662 0.9413 0.8650 0.1370 0.2514 0.7261 0.6114 0.4611 0.7436 0.7443 0.7391 0.7202 0.5189 0.5243 0.5196 0.2304 0.2293 0.2326 0.7417 0.7368 0.7433 0 1 0 2 0 3 0 4 1 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 -0.007747366 -782.101841537328 -3.95495 3.94106 -0.01388 -8.40183 6.20775 -2.19408 2.84133 -1.85255 0.98878 2.40663 6.11716 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:.784,.9673,-.317;-.077,.1258,-1.0948;.205,2.23,-.2455;.9122,.4118,.9523;2.1121,1.0254,-.9231;-1.6159,-.1027,-.4985;2.815,-.1568,-1.0803;1.6091,-3.2386,-.0858;-3.8829,2.3815,.6244;-1.1714,-.5496,2.5131;3.3307,-1.0902,-1.1814;4.2493,-.9579,-.9024;-2.505,-.1532,-.0725;-2.9153,.7987,-.1215;2.8949,-1.7689,-.5262;-2.3467,-.3972,.9267;-3.4716,2.1637,-.2213;-2.7182,2.7643,-.2835;2.2301,-2.6904,.4088;1.6776,-2.1517,.9882;-2.1023,-.7322,2.3341;-2.1893,-1.6877,2.4396;2.1348,1.5248,-1.7476; 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 667.7708403920 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 1.987e-02 Time for diagonalization 0.016 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 0.033 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:.784,.9673,-.317;-.077,.1258,-1.0948;.205,2.23,-.2455;.9122,.4118,.9523;2.1121,1.0254,-.9231;-1.6159,-.1027,-.4985;2.815,-.1568,-1.0803;1.6091,-3.2386,-.0858;-3.8829,2.3815,.6244;-1.1714,-.5496,2.5131;3.3307,-1.0902,-1.1814;4.2493,-.9579,-.9024;-2.505,-.1532,-.0725;-2.9153,.7987,-.1215;2.8949,-1.7689,-.5262;-2.3467,-.3972,.9267;-3.4716,2.1637,-.2213;-2.7182,2.7643,-.2835;2.2301,-2.6904,.4088;1.6776,-2.1517,.9882;-2.1023,-.7322,2.3341;-2.1893,-1.6877,2.4396;2.1348,1.5248,-1.7476; 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 1636 GEPOL Volume 1066.0481 GEPOL Surface-area 814.6749 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16304065 667.77084039 -1449.93388105 -2400.45810482 950.52422377 -0.15374761 -1559.39815276 777.23511211 2.00634033 46.000019025914 46.000019025914 92.000038051828 -49.262760587643 -4.186928540789 -53.449689128433 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 -681.9842 -681.6529 -681.5846 -532.0621 -532.0124 -531.2289 -531.2274 -531.2074 -530.6713 -192.1743 -35.7266 -34.4813 -34.3486 -32.4590 -32.4450 -31.1927 -31.1148 -30.9890 -30.4109 -17.8893 -17.6725 -17.6311 -17.6022 -17.2995 -16.7381 -16.7226 -16.6680 -16.1160 -15.3445 -15.1732 -13.9943 -13.7799 -13.1952 -13.0716 -12.9793 -12.8531 -12.7344 -12.5785 -12.2384 -12.0529 -11.6272 -11.3689 -11.1036 -11.0622 -10.9416 -10.5577 2.8111 3.3125 3.7845 4.2985 4.7870 5.5095 5.5992 5.8193 6.2363 7.3181 7.9402 8.0528 8.4831 9.1754 9.7593 9.8388 10.2827 12.2291 12.5491 13.5642 14.8336 20.6895 21.5201 21.9355 22.2825 22.6468 23.1940 23.7211 24.0901 24.1590 24.3857 25.4639 25.8686 25.9412 26.0530 26.5504 26.8844 27.5448 27.5866 27.9928 28.3373 29.5175 30.2726 30.6140 30.8444 31.1228 31.3109 31.5937 31.7876 31.9312 32.3229 32.5008 32.9824 33.0060 33.4319 33.6982 34.3780 35.0671 35.4170 35.7901 36.1078 36.5095 36.7378 37.2837 37.6690 38.6326 39.1835 41.0060 42.5116 44.9096 45.8333 46.0665 46.2018 46.3568 46.5532 46.7550 47.2454 47.2966 47.3780 47.6239 47.6745 47.6933 48.0081 48.1548 48.5476 48.6719 48.8639 48.9647 49.2062 49.4088 49.7469 49.9412 51.3603 51.9723 52.3650 52.8651 54.0353 56.7030 62.0383 64.6641 64.6742 64.9098 65.5044 67.0463 67.0822 68.6552 70.1693 71.8939 71.9651 72.0827 72.5551 73.1987 76.3664 77.7311 78.5557 80.0381 83.1036 87.2526 88.7268 88.9510 270.4670 687.5007 687.9683 691.2031 694.1024 697.2679 697.4482 889.8349 891.0439 898.8165 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 0.709369 -0.427737 -0.396897 -0.399034 -0.768239 0.521878 0.542751 0.492180 0.491350 0.489529 -0.858162 0.517117 -0.880989 0.519165 0.522148 0.519793 -0.853393 0.489906 -0.853872 0.489039 -0.853725 0.492296 0.495526 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 4.2906 9.4277 9.3969 9.3990 8.7682 0.4781 0.4572 0.5078 0.5086 0.5105 8.8582 0.4829 8.8810 0.4808 0.4779 0.4802 8.8534 0.5101 8.8539 0.5110 8.8537 0.5077 0.5045 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 0.7094 -0.4277 -0.3969 -0.3990 -0.7682 0.5219 0.5428 0.4922 0.4914 0.4895 -0.8582 0.5171 -0.8810 0.5192 0.5221 0.5198 -0.8534 0.4899 -0.8539 0.4890 -0.8537 0.4923 0.4955 3.6469 0.9831 1.0042 0.9987 1.8822 0.7530 0.7188 0.7431 0.7438 0.7499 1.7486 0.7223 1.7234 0.7538 0.7487 0.7528 1.7344 0.7476 1.7344 0.7520 1.7343 0.7430 0.7366 3.6469 0.9831 1.0042 0.9987 1.8822 0.7530 0.7188 0.7431 0.7438 0.7499 1.7486 0.7223 1.7234 0.7538 0.7487 0.7528 1.7344 0.7476 1.7344 0.7520 1.7343 0.7430 0.7366 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8024 0.9660 0.9401 0.8649 0.1373 0.2517 0.7260 0.6108 0.4611 0.7436 0.7443 0.7391 0.7202 0.5188 0.5243 0.5198 0.2302 0.2294 0.2325 0.7417 0.7369 0.7433 0 1 0 2 0 3 0 4 1 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 -0.007745656 -782.101809863973 -3.93373 3.92180 -0.01192 -8.41254 6.21726 -2.19528 2.86094 -1.87217 0.98877 2.40771 6.11992 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:.7792,.9696,-.3222;-.0817,.1303,-1.1026;.2014,2.2332,-.2508;.9043,.4123,.9479;2.11,1.0264,-.9244;-1.6122,-.1013,-.5013;2.8152,-.1556,-1.0756;1.6044,-3.2391,-.0873;-3.8855,2.3814,.6252;-1.1621,-.554,2.5112;3.3317,-1.0888,-1.174;4.249,-.9581,-.8894;-2.5005,-.1519,-.0717;-2.9132,.7992,-.1223;2.8914,-1.7696,-.5233;-2.341,-.3939,.9273;-3.4693,2.1647,-.2184;-2.7186,2.7684,-.2814;2.2263,-2.6928,.4098;1.6727,-2.1564,.9908;-2.0933,-.7371,2.3341;-2.1806,-1.6927,2.4385;2.1315,1.5221,-1.7539; 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 667.8391856026 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 1.990e-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 0.013 sec Total time needed 0.021 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:.7792,.9696,-.3222;-.0817,.1303,-1.1026;.2014,2.2332,-.2508;.9043,.4123,.9479;2.11,1.0264,-.9244;-1.6122,-.1013,-.5013;2.8152,-.1556,-1.0756;1.6044,-3.2391,-.0873;-3.8855,2.3814,.6252;-1.1621,-.554,2.5112;3.3317,-1.0888,-1.174;4.249,-.9581,-.8894;-2.5005,-.1519,-.0717;-2.9132,.7992,-.1223;2.8914,-1.7696,-.5233;-2.341,-.3939,.9273;-3.4693,2.1647,-.2184;-2.7186,2.7684,-.2814;2.2263,-2.6928,.4098;1.6727,-2.1564,.9908;-2.0933,-.7371,2.3341;-2.1806,-1.6927,2.4385;2.1315,1.5221,-1.7539; 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 1636 GEPOL Volume 1066.1755 GEPOL Surface-area 814.6820 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16307208 667.83918560 -1450.00225768 -2400.60543841 950.60318073 -0.15359760 -1559.38656800 777.22349592 2.00635541 46.000017299774 46.000017299774 92.000034599548 -49.261205133292 -4.186784698614 -53.447989831906 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 -681.9996 -681.6523 -681.5897 -532.0638 -532.0120 -531.2348 -531.2246 -531.2068 -530.6874 -192.1866 -35.7292 -34.4881 -34.3476 -32.4537 -32.4381 -31.1869 -31.1111 -30.9844 -30.4023 -17.8919 -17.6717 -17.6288 -17.5998 -17.2921 -16.7279 -16.7217 -16.6782 -16.1157 -15.3448 -15.1716 -13.9956 -13.7781 -13.1973 -13.0672 -12.9775 -12.8526 -12.7304 -12.5750 -12.2426 -12.0527 -11.6317 -11.3766 -11.1003 -11.0632 -10.9389 -10.5611 2.8073 3.3116 3.7813 4.2879 4.7766 5.5064 5.6016 5.8194 6.2388 7.3123 7.9297 8.0395 8.4797 9.1646 9.7553 9.8353 10.2814 12.2146 12.5317 13.5441 14.8092 20.6950 21.5231 21.9356 22.2772 22.6446 23.1841 23.7138 24.0948 24.1449 24.3843 25.4546 25.8621 25.9323 26.0509 26.5505 26.8696 27.5201 27.5857 27.9737 28.3352 29.5166 30.2640 30.6052 30.8468 31.1224 31.3071 31.5873 31.7841 31.9286 32.3180 32.5008 32.9890 33.0003 33.4333 33.6907 34.3758 35.0624 35.4233 35.7934 36.0974 36.5100 36.7529 37.2758 37.6610 38.6507 39.1786 40.9918 42.5033 44.8955 45.8209 46.0647 46.2032 46.3639 46.5568 46.7410 47.2410 47.3089 47.3901 47.6284 47.6774 47.6914 48.0056 48.1460 48.5325 48.6690 48.8463 48.9507 49.2049 49.4250 49.7479 49.9435 51.3533 51.9720 52.3695 52.8577 54.0223 56.6694 62.0062 64.6530 64.6695 64.9048 65.4892 67.0106 67.0586 68.6392 70.1525 71.9024 71.9813 72.0555 72.5465 73.1274 76.3588 77.7804 78.5244 80.0129 83.0728 87.2283 88.7048 88.9280 270.4368 687.4991 687.9564 691.1853 694.0904 697.2557 697.4401 889.8238 891.0203 898.7937 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 0.710723 -0.427674 -0.396868 -0.399873 -0.768607 0.522198 0.542794 0.492222 0.491435 0.489334 -0.858291 0.517185 -0.881315 0.519296 0.522183 0.519798 -0.853640 0.489998 -0.853829 0.489108 -0.853956 0.492212 0.495569 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 4.2893 9.4277 9.3969 9.3999 8.7686 0.4778 0.4572 0.5078 0.5086 0.5107 8.8583 0.4828 8.8813 0.4807 0.4778 0.4802 8.8536 0.5100 8.8538 0.5109 8.8540 0.5078 0.5044 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 0.7107 -0.4277 -0.3969 -0.3999 -0.7686 0.5222 0.5428 0.4922 0.4914 0.4893 -0.8583 0.5172 -0.8813 0.5193 0.5222 0.5198 -0.8536 0.4900 -0.8538 0.4891 -0.8540 0.4922 0.4956 3.6452 0.9834 1.0043 0.9977 1.8819 0.7526 0.7188 0.7430 0.7438 0.7502 1.7485 0.7223 1.7232 0.7537 0.7486 0.7529 1.7340 0.7476 1.7346 0.7518 1.7338 0.7431 0.7366 3.6452 0.9834 1.0043 0.9977 1.8819 0.7526 0.7188 0.7430 0.7438 0.7502 1.7485 0.7223 1.7232 0.7537 0.7486 0.7529 1.7340 0.7476 1.7346 0.7518 1.7338 0.7431 0.7366 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8017 0.9661 0.9388 0.8647 0.1380 0.2516 0.7260 0.6097 0.4612 0.7435 0.7441 0.7391 0.7201 0.5186 0.5242 0.5203 0.2299 0.2296 0.2320 0.7415 0.7370 0.7434 0 1 0 2 0 3 0 4 1 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 -0.007747682 -782.101824195659 -3.89679 3.88970 -0.00709 -8.43591 6.23426 -2.20164 2.90286 -1.91271 0.99014 2.41405 6.13604 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:.7792,.9696,-.3222;-.0817,.1303,-1.1026;.2014,2.2332,-.2508;.9043,.4123,.9479;2.11,1.0264,-.9244;-1.6122,-.1013,-.5013;2.8152,-.1556,-1.0756;1.6044,-3.2391,-.0873;-3.8855,2.3814,.6252;-1.1621,-.554,2.5112;3.3317,-1.0888,-1.174;4.249,-.9581,-.8894;-2.5005,-.1519,-.0717;-2.9132,.7992,-.1223;2.8914,-1.7696,-.5233;-2.341,-.3939,.9273;-3.4693,2.1647,-.2184;-2.7186,2.7684,-.2814;2.2263,-2.6928,.4098;1.6727,-2.1564,.9908;-2.0933,-.7371,2.3341;-2.1806,-1.6927,2.4385;2.1315,1.5221,-1.7539; 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 667.8391856026 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 1.990e-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 0.011 sec Total time needed 0.017 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:.7792,.9696,-.3222;-.0817,.1303,-1.1026;.2014,2.2332,-.2508;.9043,.4123,.9479;2.11,1.0264,-.9244;-1.6122,-.1013,-.5013;2.8152,-.1556,-1.0756;1.6044,-3.2391,-.0873;-3.8855,2.3814,.6252;-1.1621,-.554,2.5112;3.3317,-1.0888,-1.174;4.249,-.9581,-.8894;-2.5005,-.1519,-.0717;-2.9132,.7992,-.1223;2.8914,-1.7696,-.5233;-2.341,-.3939,.9273;-3.4693,2.1647,-.2184;-2.7186,2.7684,-.2814;2.2263,-2.6928,.4098;1.6727,-2.1564,.9908;-2.0933,-.7371,2.3341;-2.1806,-1.6927,2.4385;2.1315,1.5221,-1.7539; 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 1636 GEPOL Volume 1066.1755 GEPOL Surface-area 814.6820 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16308679 667.83918560 -1450.00227239 -2400.60618754 950.60391515 -0.15359646 -1559.38760468 777.22451789 2.00635411 46.000017299360 46.000017299360 92.000034598720 -49.261231569293 -4.186785318974 -53.448016888266 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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36.5096 36.7527 37.2752 37.6605 38.6503 39.1775 40.9903 42.5031 44.8945 45.8204 46.0642 46.2027 46.3635 46.5561 46.7401 47.2399 47.3095 47.3904 47.6279 47.6769 47.6920 48.0052 48.1448 48.5319 48.6692 48.8458 48.9489 49.2042 49.4247 49.7474 49.9427 51.3519 51.9707 52.3694 52.8574 54.0216 56.6683 62.0043 64.6519 64.6700 64.9053 65.4876 67.0093 67.0565 68.6385 70.1510 71.9027 71.9816 72.0544 72.5461 73.1258 76.3579 77.7801 78.5243 80.0117 83.0709 87.2273 88.7036 88.9269 270.4348 687.5000 687.9537 691.1866 694.0856 697.2539 697.4392 889.8240 891.0188 898.7926 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 0.710743 -0.427631 -0.396843 -0.399893 -0.768697 0.522224 0.542836 0.492222 0.491430 0.489319 -0.858286 0.517189 -0.881343 0.519284 0.522204 0.519797 -0.853614 0.489986 -0.853860 0.489127 -0.853955 0.492201 0.495557 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 4.2893 9.4276 9.3968 9.3999 8.7687 0.4778 0.4572 0.5078 0.5086 0.5107 8.8583 0.4828 8.8813 0.4807 0.4778 0.4802 8.8536 0.5100 8.8539 0.5109 8.8540 0.5078 0.5044 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 0.7107 -0.4276 -0.3968 -0.3999 -0.7687 0.5222 0.5428 0.4922 0.4914 0.4893 -0.8583 0.5172 -0.8813 0.5193 0.5222 0.5198 -0.8536 0.4900 -0.8539 0.4891 -0.8540 0.4922 0.4956 3.6452 0.9834 1.0044 0.9977 1.8818 0.7526 0.7187 0.7430 0.7438 0.7502 1.7485 0.7223 1.7231 0.7537 0.7486 0.7529 1.7340 0.7476 1.7346 0.7518 1.7338 0.7431 0.7366 3.6452 0.9834 1.0044 0.9977 1.8818 0.7526 0.7187 0.7430 0.7438 0.7502 1.7485 0.7223 1.7231 0.7537 0.7486 0.7529 1.7340 0.7476 1.7346 0.7518 1.7338 0.7431 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8017 0.9661 0.9388 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