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:.0531,-.5747,-.6689;-.806,-1.6717,-.6824;-.6162,.5106,-1.3197;.3426,-.2115,.6415;1.3128,-.8704,-1.3445;-2.0668,1.007,-.5916;2.547,-.5334,-.8496;5.3165,-2.2974,.8313;-3.2243,4.1489,-.2278;-2.8151,-1.0507,1.8566;3.5231,-.3152,-.4618;3.4386,.437,.1441;-2.866,1.2092,-.0497;-2.8607,2.2209,.181;3.8679,-1.1235,.0911;-2.7658,.66,.8248;-2.8674,3.6575,.5208;-3.4973,3.7953,1.2378;4.3532,-2.2737,.8792;4.0642,-3.0839,.442;-2.5434,-.1454,2.0521;-1.5824,-.1975,2.1368;1.2724,-.8744,-2.3079; 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 643.9415067345 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 1.968e-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 0.009 sec Total time needed 0.015 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:.0531,-.5747,-.6689;-.806,-1.6717,-.6824;-.6162,.5106,-1.3197;.3426,-.2115,.6415;1.3128,-.8704,-1.3445;-2.0668,1.007,-.5916;2.547,-.5334,-.8496;5.3165,-2.2974,.8313;-3.2243,4.1489,-.2278;-2.8151,-1.0507,1.8566;3.5231,-.3152,-.4618;3.4386,.437,.1441;-2.866,1.2092,-.0497;-2.8607,2.2209,.181;3.8679,-1.1235,.0911;-2.7658,.66,.8248;-2.8674,3.6575,.5208;-3.4973,3.7953,1.2378;4.3532,-2.2737,.8792;4.0642,-3.0839,.442;-2.5434,-.1454,2.0521;-1.5824,-.1975,2.1368;1.2724,-.8744,-2.3079; 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 1638 GEPOL Volume 1060.5662 GEPOL Surface-area 808.2842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16079903 643.94150673 -1426.10230576 -2354.47127659 928.36897083 -0.14504106 -1559.39706606 777.23626703 2.00633595 46.000039837259 46.000039837259 92.000079674518 -49.263941850550 -4.187040176174 -53.450982026725 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 -681.9686 -681.6509 -681.4736 -532.0564 -532.0550 -531.2191 -531.1969 -531.1966 -530.6446 -192.1560 -35.6951 -34.4785 -34.2646 -32.4778 -32.4300 -31.1783 -31.0873 -30.9868 -30.3756 -17.9406 -17.6946 -17.6250 -17.5772 -17.3710 -16.7195 -16.6918 -16.6803 -16.1266 -15.2904 -15.1613 -13.9989 -13.8264 -13.1937 -13.1196 -13.0081 -12.7355 -12.5588 -12.4412 -12.1699 -12.0558 -11.5687 -11.4191 -11.1787 -11.0607 -10.9113 -10.4792 3.0931 3.3139 3.8115 4.2522 4.7354 5.4853 5.8218 5.9775 5.9945 7.2410 7.7465 7.8966 8.3027 9.2869 9.5317 9.8637 10.3806 12.2919 12.7112 13.4725 14.9331 20.5697 20.9112 21.9681 22.5158 22.8595 22.9651 23.8226 24.3507 24.6187 24.8282 24.9948 25.4984 25.8155 26.0212 26.2979 26.4069 27.5868 28.0953 28.4964 29.0421 29.6146 30.1996 30.7357 31.0179 31.3283 31.4064 31.7234 31.8135 32.0043 32.1310 32.5088 32.5979 33.2276 33.4230 33.7285 34.0817 34.3803 34.5904 35.4713 35.7066 36.0432 36.4031 37.3696 38.2195 38.9520 39.4238 40.8594 42.4254 44.9175 45.5417 46.0541 46.3362 46.3787 46.4718 46.5786 47.2641 47.3073 47.3567 47.6379 47.6611 47.6767 47.8689 47.9957 48.5319 48.8288 49.1133 49.2661 49.4524 49.5193 49.8625 50.6346 51.3270 51.7367 52.3581 52.6681 53.6579 56.8249 62.3212 64.5155 64.7272 64.8248 64.9813 65.9595 67.2285 68.0453 70.5886 71.6941 71.9190 72.0214 72.2005 73.8426 76.4901 77.2172 78.4398 80.5685 82.6100 87.1117 88.7372 88.8978 270.7560 687.4733 688.0323 691.1936 693.6651 697.1313 697.1666 889.7472 890.4716 898.7009 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 0.710295 -0.398369 -0.426687 -0.402665 -0.773821 0.524852 0.547411 0.491749 0.491920 0.490969 -0.858489 0.516870 -0.882121 0.521014 0.520693 0.520588 -0.853512 0.491687 -0.853447 0.491576 -0.854956 0.488396 0.496046 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 4.2897 9.3984 9.4267 9.4027 8.7738 0.4751 0.4526 0.5083 0.5081 0.5090 8.8585 0.4831 8.8821 0.4790 0.4793 0.4794 8.8535 0.5083 8.8534 0.5084 8.8550 0.5116 0.5040 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 0.7103 -0.3984 -0.4267 -0.4027 -0.7738 0.5249 0.5474 0.4917 0.4919 0.4910 -0.8585 0.5169 -0.8821 0.5210 0.5207 0.5206 -0.8535 0.4917 -0.8534 0.4916 -0.8550 0.4884 0.4960 3.6472 1.0023 0.9847 0.9933 1.8697 0.7474 0.7138 0.7434 0.7433 0.7447 1.7503 0.7225 1.7203 0.7534 0.7514 0.7520 1.7346 0.7435 1.7337 0.7436 1.7364 0.7566 0.7371 3.6472 1.0023 0.9847 0.9933 1.8697 0.7474 0.7138 0.7434 0.7433 0.7447 1.7503 0.7225 1.7203 0.7534 0.7514 0.7520 1.7346 0.7435 1.7337 0.7436 1.7364 0.7566 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.8111 0.9289 0.8626 0.1308 0.2439 0.7246 0.6120 0.4619 0.7438 0.7435 0.7442 0.7195 0.5203 0.5211 0.5237 0.2318 0.2298 0.2292 0.7437 0.7439 0.7303 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 -0.007280421 -782.099235981097 2.74259 -1.27222 1.47037 5.08458 -3.80047 1.28411 5.51070 -4.72685 0.78385 2.10365 5.34706 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:.05,-.5705,-.6711;-.8127,-1.6638,-.6844;-.6141,.5157,-1.3244;.3381,-.2059,.64;1.3103,-.8712,-1.3428;-2.0652,1.0094,-.5942;2.5456,-.5366,-.8481;5.319,-2.296,.8322;-3.2246,4.1463,-.2254;-2.8154,-1.0513,1.857;3.5218,-.3177,-.4619;3.4408,.4376,.14;-2.864,1.208,-.0509;-2.8607,2.2197,.1807;3.8673,-1.1241,.0934;-2.762,.6584,.8231;-2.8655,3.6542,.5227;-3.4968,3.7933,1.2387;4.3556,-2.2728,.8803;4.0678,-3.0846,.4453;-2.5427,-.1458,2.0513;-1.5824,-.1997,2.1402;1.2699,-.8794,-2.306; 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 644.1093797202 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 1.966e-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 0.013 sec Total time needed 0.027 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:.05,-.5705,-.6711;-.8127,-1.6638,-.6844;-.6141,.5157,-1.3244;.3381,-.2059,.64;1.3103,-.8712,-1.3428;-2.0652,1.0094,-.5942;2.5456,-.5366,-.8481;5.319,-2.296,.8322;-3.2246,4.1463,-.2254;-2.8154,-1.0513,1.857;3.5218,-.3177,-.4619;3.4408,.4376,.14;-2.864,1.208,-.0509;-2.8607,2.2197,.1807;3.8673,-1.1241,.0934;-2.762,.6584,.8231;-2.8655,3.6542,.5227;-3.4968,3.7933,1.2387;4.3556,-2.2728,.8803;4.0678,-3.0846,.4453;-2.5427,-.1458,2.0513;-1.5824,-.1997,2.1402;1.2699,-.8794,-2.306; 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 1060.3454 GEPOL Surface-area 808.0591 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16074664 644.10937972 -1426.27012636 -2354.81829591 928.54816955 -0.14498301 -1559.39890837 777.23816174 2.00633343 46.000039468199 46.000039468199 92.000078936397 -49.264348874132 -4.187114964174 -53.451463838306 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 -681.9695 -681.6345 -681.4780 -532.0624 -532.0558 -531.2165 -531.2007 -531.1867 -530.6371 -192.1538 -35.6957 -34.4745 -34.2665 -32.4807 -32.4323 -31.1755 -31.0881 -30.9843 -30.3756 -17.9424 -17.6958 -17.6295 -17.5860 -17.3710 -16.6979 -16.6893 -16.6796 -16.1277 -15.2919 -15.1586 -14.0016 -13.8279 -13.1948 -13.1211 -13.0077 -12.7336 -12.5586 -12.4404 -12.1706 -12.0495 -11.5669 -11.4217 -11.1769 -11.0614 -10.9101 -10.4771 3.0963 3.3154 3.8112 4.2526 4.7383 5.4874 5.8239 5.9756 5.9881 7.2424 7.7460 7.8992 8.3123 9.2949 9.5328 9.8700 10.3852 12.3000 12.7159 13.4723 14.9374 20.5667 20.9099 21.9684 22.5187 22.8600 22.9656 23.8196 24.3442 24.6161 24.8256 24.9974 25.4939 25.8176 26.0264 26.3026 26.4209 27.5857 28.1005 28.4949 29.0467 29.6242 30.2081 30.7391 31.0141 31.3296 31.3967 31.7242 31.8164 32.0081 32.1303 32.5052 32.6051 33.2274 33.4126 33.7338 34.0823 34.3696 34.5886 35.4736 35.6982 36.0438 36.4085 37.3773 38.2311 38.9418 39.4078 40.8813 42.4164 44.9200 45.5513 46.0608 46.3363 46.3851 46.4730 46.5808 47.2656 47.3081 47.3485 47.6389 47.6691 47.6789 47.8661 47.9963 48.5361 48.8398 49.1191 49.2649 49.4520 49.5255 49.8715 50.6432 51.3336 51.7519 52.3657 52.6676 53.6674 56.8507 62.3363 64.5371 64.7293 64.8418 64.9823 65.9493 67.2422 68.0644 70.6020 71.6981 71.9028 72.0124 72.1942 73.8274 76.5153 77.2260 78.4800 80.5839 82.6189 87.1286 88.7428 88.9079 270.7788 687.4785 688.0349 691.2143 693.6696 697.1333 697.1761 889.7599 890.4785 898.7204 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 0.709792 -0.398000 -0.426446 -0.403165 -0.773685 0.524918 0.547504 0.491777 0.491922 0.490979 -0.858576 0.516836 -0.882313 0.520972 0.520791 0.520735 -0.853255 0.491668 -0.853436 0.491599 -0.854929 0.488342 0.495971 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 4.2902 9.3980 9.4264 9.4032 8.7737 0.4751 0.4525 0.5082 0.5081 0.5090 8.8586 0.4832 8.8823 0.4790 0.4792 0.4793 8.8533 0.5083 8.8534 0.5084 8.8549 0.5117 0.5040 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 0.7098 -0.3980 -0.4264 -0.4032 -0.7737 0.5249 0.5475 0.4918 0.4919 0.4910 -0.8586 0.5168 -0.8823 0.5210 0.5208 0.5207 -0.8533 0.4917 -0.8534 0.4916 -0.8549 0.4883 0.4960 3.6480 1.0028 0.9850 0.9926 1.8699 0.7473 0.7137 0.7434 0.7433 0.7447 1.7501 0.7225 1.7199 0.7534 0.7512 0.7519 1.7351 0.7435 1.7337 0.7436 1.7364 0.7566 0.7372 3.6480 1.0028 0.9850 0.9926 1.8699 0.7473 0.7137 0.7434 0.7433 0.7447 1.7501 0.7225 1.7199 0.7534 0.7512 0.7519 1.7351 0.7435 1.7337 0.7436 1.7364 0.7566 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9717 0.8116 0.9282 0.8629 0.1307 0.2437 0.7247 0.6120 0.4619 0.7437 0.7435 0.7442 0.7195 0.5201 0.5208 0.5235 0.2322 0.2298 0.2292 0.7437 0.7439 0.7304 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 -0.007282679 -782.099153555137 2.76923 -1.29162 1.47761 5.03667 -3.76679 1.26987 5.53420 -4.74211 0.79209 2.10317 5.34583 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:.0447,-.5629,-.6747;-.8206,-1.6528,-.6887;-.6155,.5237,-1.329;.332,-.198,.638;1.3058,-.8674,-1.3425;-2.0679,1.0096,-.599;2.5453,-.5389,-.8512;5.3245,-2.2926,.8374;-3.2242,4.1395,-.2236;-2.8141,-1.0517,1.8589;3.5198,-.3216,-.4613;3.4407,.4319,.142;-2.8631,1.2068,-.0511;-2.8544,2.2182,.1852;3.8668,-1.1307,.0895;-2.7603,.6537,.8207;-2.8606,3.6495,.5244;-3.4949,3.7902,1.2382;4.3608,-2.2704,.8839;4.0762,-3.0856,.4529;-2.5419,-.1457,2.0516;-1.5818,-.1989,2.1395;1.2629,-.8825,-2.3053; 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 644.3400830251 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 1.967e-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 0.014 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:.0447,-.5629,-.6747;-.8206,-1.6528,-.6887;-.6155,.5237,-1.329;.332,-.198,.638;1.3058,-.8674,-1.3425;-2.0679,1.0096,-.599;2.5453,-.5389,-.8512;5.3245,-2.2926,.8374;-3.2242,4.1395,-.2236;-2.8141,-1.0517,1.8589;3.5198,-.3216,-.4613;3.4407,.4319,.142;-2.8631,1.2068,-.0511;-2.8544,2.2182,.1852;3.8668,-1.1307,.0895;-2.7603,.6537,.8207;-2.8606,3.6495,.5244;-3.4949,3.7902,1.2382;4.3608,-2.2704,.8839;4.0762,-3.0856,.4529;-2.5419,-.1457,2.0516;-1.5818,-.1989,2.1395;1.2629,-.8825,-2.3053; 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 1634 GEPOL Volume 1059.9441 GEPOL Surface-area 807.7033 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16082411 644.34008303 -1426.50090713 -2355.28639412 928.78548698 -0.14493189 -1559.40393110 777.24310699 2.00632713 46.000039327676 46.000039327676 92.000078655353 -49.264779301132 -4.187236994975 -53.452016296108 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 -681.9731 -681.6317 -681.4782 -532.0511 -532.0446 -531.2162 -531.2125 -531.2029 -530.6369 -192.1476 -35.6989 -34.4736 -34.2684 -32.4749 -32.4318 -31.1839 -31.0902 -30.9889 -30.3767 -17.9450 -17.6922 -17.6320 -17.5937 -17.3678 -16.6859 -16.6819 -16.6782 -16.1305 -15.2943 -15.1574 -14.0091 -13.8326 -13.1956 -13.1304 -13.0102 -12.7326 -12.5598 -12.4375 -12.1726 -12.0449 -11.5661 -11.4250 -11.1826 -11.0643 -10.9122 -10.4758 3.1002 3.3174 3.8094 4.2532 4.7429 5.4988 5.8271 5.9732 5.9739 7.2428 7.7527 7.9038 8.3225 9.3069 9.5420 9.8834 10.3778 12.3120 12.7260 13.4686 14.9434 20.5574 20.9058 21.9482 22.5152 22.8577 22.9698 23.8051 24.3342 24.6162 24.8249 24.9860 25.4975 25.8150 26.0292 26.3044 26.4425 27.5934 28.1056 28.4997 29.0652 29.6377 30.2104 30.7533 30.9994 31.3251 31.3871 31.7174 31.8113 32.0089 32.1477 32.5068 32.6115 33.2332 33.4121 33.7297 34.0875 34.3568 34.5909 35.4754 35.6904 36.0358 36.4080 37.3813 38.2566 38.9401 39.4168 40.9326 42.4141 44.9219 45.5606 46.0727 46.3419 46.4022 46.4791 46.5879 47.2620 47.3039 47.3284 47.6407 47.6704 47.6798 47.8630 48.0007 48.5262 48.8477 49.1343 49.2533 49.4418 49.5362 49.8776 50.6570 51.3325 51.7675 52.3763 52.6694 53.6705 56.8798 62.3521 64.5625 64.7386 64.8747 64.9782 65.9304 67.2396 68.0561 70.6158 71.7172 71.8753 72.0028 72.2079 73.7889 76.5682 77.2686 78.5458 80.5789 82.6309 87.1483 88.7456 88.9282 270.8156 687.4852 688.0379 691.2401 693.6752 697.1072 697.2092 889.7792 890.4802 898.7375 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 0.708970 -0.397184 -0.425845 -0.404437 -0.773409 0.524907 0.547597 0.491814 0.492052 0.490969 -0.858713 0.516912 -0.882725 0.521004 0.521060 0.520742 -0.852948 0.491823 -0.853355 0.491641 -0.854947 0.488263 0.495808 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 4.2910 9.3972 9.4258 9.4044 8.7734 0.4751 0.4524 0.5082 0.5079 0.5090 8.8587 0.4831 8.8827 0.4790 0.4789 0.4793 8.8529 0.5082 8.8534 0.5084 8.8549 0.5117 0.5042 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 0.7090 -0.3972 -0.4258 -0.4044 -0.7734 0.5249 0.5476 0.4918 0.4921 0.4910 -0.8587 0.5169 -0.8827 0.5210 0.5211 0.5207 -0.8529 0.4918 -0.8534 0.4916 -0.8549 0.4883 0.4958 3.6491 1.0038 0.9858 0.9909 1.8704 0.7473 0.7138 0.7434 0.7431 0.7447 1.7498 0.7225 1.7193 0.7530 0.7509 0.7519 1.7357 0.7433 1.7340 0.7435 1.7365 0.7568 0.7372 3.6491 1.0038 0.9858 0.9909 1.8704 0.7473 0.7138 0.7434 0.7431 0.7447 1.7498 0.7225 1.7193 0.7530 0.7509 0.7519 1.7357 0.7433 1.7340 0.7435 1.7365 0.7568 0.7372 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9726 0.8124 0.9264 0.8638 0.1307 0.2432 0.7249 0.6120 0.4625 0.7437 0.7435 0.7442 0.7194 0.5195 0.5199 0.5233 0.2327 0.2301 0.2293 0.7437 0.7439 0.7304 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 -0.007286746 -782.099166780504 2.81439 -1.32181 1.49258 4.95180 -3.71818 1.23363 5.56168 -4.76603 0.79564 2.09348 5.32121 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:.0447,-.5629,-.6747;-.8206,-1.6528,-.6887;-.6155,.5237,-1.329;.332,-.198,.638;1.3058,-.8674,-1.3425;-2.0679,1.0096,-.599;2.5453,-.5389,-.8512;5.3245,-2.2926,.8374;-3.2242,4.1395,-.2236;-2.8141,-1.0517,1.8589;3.5198,-.3216,-.4613;3.4407,.4319,.142;-2.8631,1.2068,-.0511;-2.8544,2.2182,.1852;3.8668,-1.1307,.0895;-2.7603,.6537,.8207;-2.8606,3.6495,.5244;-3.4949,3.7902,1.2382;4.3608,-2.2704,.8839;4.0762,-3.0856,.4529;-2.5419,-.1457,2.0516;-1.5818,-.1989,2.1395;1.2629,-.8825,-2.3053; 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 644.3400830251 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 1.967e-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 0.014 sec Total time needed 0.031 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:.0447,-.5629,-.6747;-.8206,-1.6528,-.6887;-.6155,.5237,-1.329;.332,-.198,.638;1.3058,-.8674,-1.3425;-2.0679,1.0096,-.599;2.5453,-.5389,-.8512;5.3245,-2.2926,.8374;-3.2242,4.1395,-.2236;-2.8141,-1.0517,1.8589;3.5198,-.3216,-.4613;3.4407,.4319,.142;-2.8631,1.2068,-.0511;-2.8544,2.2182,.1852;3.8668,-1.1307,.0895;-2.7603,.6537,.8207;-2.8606,3.6495,.5244;-3.4949,3.7902,1.2382;4.3608,-2.2704,.8839;4.0762,-3.0856,.4529;-2.5419,-.1457,2.0516;-1.5818,-.1989,2.1395;1.2629,-.8825,-2.3053; 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 1634 GEPOL Volume 1059.9441 GEPOL Surface-area 807.7033 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16081930 644.34008303 -1426.50090232 -2355.28598633 928.78508401 -0.14493235 -1559.40363932 777.24282002 2.00632749 46.000039326985 46.000039326985 92.000078653969 -49.264770986542 -4.187236414404 -53.452007400946 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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36.0360 36.4083 37.3817 38.2568 38.9404 39.4173 40.9331 42.4142 44.9223 45.5610 46.0730 46.3419 46.4026 46.4796 46.5883 47.2620 47.3037 47.3277 47.6408 47.6697 47.6791 47.8629 48.0007 48.5258 48.8481 49.1343 49.2531 49.4422 49.5362 49.8779 50.6573 51.3328 51.7678 52.3766 52.6695 53.6706 56.8802 62.3527 64.5625 64.7380 64.8749 64.9780 65.9309 67.2401 68.0567 70.6164 71.7172 71.8749 72.0021 72.2078 73.7892 76.5684 77.2688 78.5456 80.5790 82.6313 87.1490 88.7461 88.9289 270.8165 687.4849 688.0375 691.2404 693.6755 697.1088 697.2075 889.7805 890.4808 898.7383 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 0.708952 -0.397171 -0.425823 -0.404479 -0.773405 0.524940 0.547572 0.491833 0.492033 0.490958 -0.858657 0.516919 -0.882809 0.521032 0.521055 0.520749 -0.852905 0.491813 -0.853381 0.491649 -0.854936 0.488266 0.495796 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 4.2910 9.3972 9.4258 9.4045 8.7734 0.4751 0.4524 0.5082 0.5080 0.5090 8.8587 0.4831 8.8828 0.4790 0.4789 0.4793 8.8529 0.5082 8.8534 0.5084 8.8549 0.5117 0.5042 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 0.7090 -0.3972 -0.4258 -0.4045 -0.7734 0.5249 0.5476 0.4918 0.4920 0.4910 -0.8587 0.5169 -0.8828 0.5210 0.5211 0.5207 -0.8529 0.4918 -0.8534 0.4916 -0.8549 0.4883 0.4958 3.6491 1.0038 0.9859 0.9908 1.8704 0.7473 0.7138 0.7434 0.7431 0.7447 1.7498 0.7225 1.7192 0.7530 0.7509 0.7519 1.7357 0.7433 1.7339 0.7435 1.7365 0.7568 0.7373 3.6491 1.0038 0.9859 0.9908 1.8704 0.7473 0.7138 0.7434 0.7431 0.7447 1.7498 0.7225 1.7192 0.7530 0.7509 0.7519 1.7357 0.7433 1.7339 0.7435 1.7365 0.7568 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9727 0.8124 0.9263 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