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:.1155,-.8669,-.2814;-1.0671,-1.52,.0602;-.2285,.3671,-.9236;.8644,-.5684,.857;.9382,-1.6895,-1.1669;-1.4219,1.274,-.1658;2.089,-1.1019,-1.6661;4.5579,-.0104,.4383;-.8814,2.1023,3.0564;-3.8479,-.6602,-.1319;2.9917,-.6253,-1.9929;2.7475,.0466,-2.6496;-2.1345,1.6563,.4001;-1.8221,1.5299,1.3816;3.3877,-.1261,-1.1701;-2.9845,1.0819,.2352;-1.3299,1.305,2.7553;-.6305,.6434,2.6868;3.8781,.5487,.0434;3.1462,.5234,.674;-4.1651,.247,-.0431;-4.7243,.2319,.7418;.4385,-2.0761,-1.8979; 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 668.0139688825 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.000e-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 0.010 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:.1155,-.8669,-.2814;-1.0671,-1.52,.0602;-.2285,.3671,-.9236;.8644,-.5684,.857;.9382,-1.6895,-1.1669;-1.4219,1.274,-.1658;2.089,-1.1019,-1.6661;4.5579,-.0104,.4383;-.8814,2.1023,3.0564;-3.8479,-.6602,-.1319;2.9917,-.6253,-1.9929;2.7475,.0466,-2.6496;-2.1345,1.6563,.4001;-1.8221,1.5299,1.3816;3.3877,-.1261,-1.1701;-2.9845,1.0819,.2352;-1.3299,1.305,2.7553;-.6305,.6434,2.6868;3.8781,.5487,.0434;3.1462,.5234,.674;-4.1651,.247,-.0431;-4.7243,.2319,.7418;.4385,-2.0761,-1.8979; 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 1646 GEPOL Volume 1053.5430 GEPOL Surface-area 796.9806 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -782.16362408 668.01396888 -1450.17759296 -2401.01362400 950.83603104 -0.14635266 -1559.38405416 777.22043008 2.00636009 46.000037745842 46.000037745842 92.000075491684 -49.259809710561 -4.186779232195 -53.446588942756 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 -681.9803 -681.6976 -681.5975 -532.0934 -532.0409 -531.2286 -531.2113 -531.2061 -530.7062 -192.2095 -35.7243 -34.4766 -34.3575 -32.4852 -32.4640 -31.1994 -31.1110 -31.0010 -30.4185 -17.8533 -17.6777 -17.6663 -17.5686 -17.2882 -16.7238 -16.7146 -16.6983 -16.1062 -15.3478 -15.1765 -13.9984 -13.7522 -13.2608 -13.0786 -12.9814 -12.8645 -12.7329 -12.6633 -12.2094 -12.0774 -11.6450 -11.4256 -11.1034 -11.0464 -10.9490 -10.5381 2.9166 3.2731 3.7802 4.2299 4.8057 5.5513 5.6837 5.7786 6.0552 7.4298 8.0211 8.0896 8.5042 9.3179 9.6529 9.8660 10.2717 12.3236 12.5742 13.4927 14.8249 20.6217 21.4427 21.7159 22.0289 22.8407 22.9357 23.6334 24.0380 24.3080 24.7589 25.2136 25.8932 26.0180 26.0436 26.7491 27.1026 27.4540 27.7008 27.8922 28.6779 29.5304 30.1511 30.4327 30.8244 31.3668 31.4744 31.5006 31.6545 31.8500 32.2447 32.5353 32.7463 33.0871 33.4189 33.9004 34.5744 34.9545 35.3196 35.8627 36.2682 36.4926 36.9703 37.7171 37.9919 39.1107 39.4314 40.6960 42.3742 44.8066 45.8363 45.9839 46.1343 46.3599 46.5187 46.6356 47.1992 47.2997 47.4082 47.6007 47.6714 47.6923 48.0238 48.3398 48.5734 48.6573 48.7967 49.0204 49.1816 49.3878 49.7409 50.0553 51.2211 51.8952 52.2396 53.0518 54.2158 56.6260 62.1263 64.6344 64.7044 64.9070 65.5138 66.8200 67.1628 68.0480 70.1800 71.7509 72.0484 72.1470 72.5111 73.1022 76.0127 77.5073 78.4241 79.8441 83.0429 87.1390 88.6255 89.0256 270.4726 687.4681 688.0593 691.2636 694.0972 697.2176 697.2893 889.8081 890.8865 898.8681 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 0.712224 -0.400241 -0.426744 -0.400095 -0.767886 0.520977 0.542022 0.492125 0.491475 0.489743 -0.854535 0.517081 -0.877689 0.520313 0.520331 0.519420 -0.855975 0.490536 -0.855487 0.487627 -0.853166 0.491941 0.496002 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 4.2878 9.4002 9.4267 9.4001 8.7679 0.4790 0.4580 0.5079 0.5085 0.5103 8.8545 0.4829 8.8777 0.4797 0.4797 0.4806 8.8560 0.5095 8.8555 0.5124 8.8532 0.5081 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 0.7122 -0.4002 -0.4267 -0.4001 -0.7679 0.5210 0.5420 0.4921 0.4915 0.4897 -0.8545 0.5171 -0.8777 0.5203 0.5203 0.5194 -0.8560 0.4905 -0.8555 0.4876 -0.8532 0.4919 0.4960 3.6442 0.9998 0.9847 0.9991 1.8832 0.7528 0.7211 0.7431 0.7439 0.7481 1.7562 0.7223 1.7290 0.7526 0.7505 0.7537 1.7316 0.7504 1.7320 0.7554 1.7349 0.7433 0.7360 3.6442 0.9998 0.9847 0.9991 1.8832 0.7528 0.7211 0.7431 0.7439 0.7481 1.7562 0.7223 1.7290 0.7526 0.7505 0.7537 1.7316 0.7504 1.7320 0.7554 1.7349 0.7433 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.8091 0.9302 0.8646 0.1324 0.2528 0.7259 0.6166 0.4615 0.7438 0.7443 0.7416 0.7199 0.5194 0.5228 0.5216 0.2296 0.2315 0.2318 0.7345 0.7344 0.7437 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 -0.007811428 -782.101302298969 0.56536 0.11439 0.67975 6.28362 -5.16266 1.12096 1.73972 -1.28720 0.45252 1.38686 3.52512 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:.117,-.8663,-.2809;-1.0627,-1.5194,.0645;-.229,.3677,-.9201;.87,-.5687,.8543;.9385,-1.6881,-1.1682;-1.4213,1.2711,-.1636;2.0862,-1.0966,-1.6682;4.5624,-.0118,.4356;-.8809,2.1059,3.054;-3.8534,-.6604,-.1358;2.9929,-.6267,-1.9927;2.7563,.0415,-2.6544;-2.1349,1.6561,.399;-1.8255,1.5283,1.3818;3.386,-.125,-1.1707;-2.9852,1.0818,.2331;-1.3349,1.308,2.757;-.64,.6405,2.6957;3.8805,.5465,.0418;3.1507,.522,.674;-4.1675,.2476,-.0418;-4.7261,.2318,.7447;.438,-2.0732,-1.8985; 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 667.9800290809 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 0.006 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:.117,-.8663,-.2809;-1.0627,-1.5194,.0645;-.229,.3677,-.9201;.87,-.5687,.8543;.9385,-1.6881,-1.1682;-1.4213,1.2711,-.1636;2.0862,-1.0966,-1.6682;4.5624,-.0118,.4356;-.8809,2.1059,3.054;-3.8534,-.6604,-.1358;2.9929,-.6267,-1.9927;2.7563,.0415,-2.6544;-2.1349,1.6561,.399;-1.8255,1.5283,1.3818;3.386,-.125,-1.1707;-2.9852,1.0818,.2331;-1.3349,1.308,2.757;-.64,.6405,2.6957;3.8805,.5465,.0418;3.1507,.522,.674;-4.1675,.2476,-.0418;-4.7261,.2318,.7447;.438,-2.0732,-1.8985; 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 1649 GEPOL Volume 1053.4498 GEPOL Surface-area 797.5285 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16368569 667.98002908 -1450.14371477 -2400.96029450 950.81657973 -0.14633043 -1559.38898899 777.22530331 2.00635386 46.000034095832 46.000034095832 92.000068191664 -49.260327301234 -4.186899325462 -53.447226626697 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 -681.9821 -681.6875 -681.6030 -532.0907 -532.0409 -531.2288 -531.2137 -531.2110 -530.7022 -192.2023 -35.7353 -34.4822 -34.3643 -32.4845 -32.4698 -31.1861 -31.1118 -30.9893 -30.4237 -17.8571 -17.6802 -17.6664 -17.5743 -17.2887 -16.7209 -16.7065 -16.6924 -16.1144 -15.3546 -15.1808 -14.0028 -13.7510 -13.2619 -13.0736 -12.9830 -12.8636 -12.7308 -12.6643 -12.2127 -12.0751 -11.6452 -11.4285 -11.0991 -11.0476 -10.9462 -10.5415 2.9180 3.2722 3.7729 4.2327 4.8140 5.5477 5.6869 5.7752 6.0464 7.4371 8.0213 8.0902 8.5106 9.3277 9.6549 9.8675 10.2885 12.3449 12.5653 13.5073 14.8515 20.6218 21.4332 21.7330 22.0297 22.8375 22.9361 23.6389 24.0501 24.3075 24.7587 25.2132 25.8834 26.0132 26.0291 26.7374 27.0886 27.4442 27.6972 27.9008 28.6717 29.5334 30.1416 30.4473 30.8341 31.3590 31.4780 31.4938 31.6437 31.8506 32.2467 32.5292 32.7285 33.0770 33.4218 33.8978 34.5837 34.9645 35.3193 35.8463 36.2588 36.4861 36.9555 37.7083 38.0065 39.0967 39.4422 40.6908 42.3862 44.8082 45.8560 45.9960 46.1393 46.3617 46.5323 46.6403 47.2050 47.3070 47.4178 47.6070 47.6727 47.6961 48.0252 48.3447 48.5891 48.6569 48.8177 49.0472 49.1913 49.4000 49.7393 50.0670 51.2269 51.8968 52.2471 53.0571 54.2361 56.6385 62.1394 64.6409 64.6814 64.8821 65.5512 66.8558 67.2017 68.1274 70.2116 71.7738 72.0296 72.1315 72.4875 73.1173 76.0404 77.5394 78.4001 79.8700 83.0537 87.1671 88.6598 89.0562 270.5100 687.4588 688.0644 691.2459 694.1147 697.2474 697.3130 889.8410 890.9182 898.8913 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 0.710287 -0.399083 -0.426117 -0.399815 -0.767894 0.520997 0.542171 0.492225 0.491642 0.489810 -0.854686 0.516902 -0.877895 0.520207 0.520397 0.519354 -0.855890 0.490705 -0.855583 0.487605 -0.853232 0.492046 0.495846 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 9.3991 9.4261 9.3998 8.7679 0.4790 0.4578 0.5078 0.5084 0.5102 8.8547 0.4831 8.8779 0.4798 0.4796 0.4806 8.8559 0.5093 8.8556 0.5124 8.8532 0.5080 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 0.7103 -0.3991 -0.4261 -0.3998 -0.7679 0.5210 0.5422 0.4922 0.4916 0.4898 -0.8547 0.5169 -0.8779 0.5202 0.5204 0.5194 -0.8559 0.4907 -0.8556 0.4876 -0.8532 0.4920 0.4958 3.6468 1.0013 0.9855 0.9992 1.8830 0.7528 0.7208 0.7431 0.7438 0.7479 1.7557 0.7224 1.7290 0.7526 0.7504 0.7538 1.7317 0.7500 1.7318 0.7554 1.7347 0.7432 0.7361 3.6468 1.0013 0.9855 0.9992 1.8830 0.7528 0.7208 0.7431 0.7438 0.7479 1.7557 0.7224 1.7290 0.7526 0.7504 0.7538 1.7317 0.7500 1.7318 0.7554 1.7347 0.7432 0.7361 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9599 0.8095 0.9310 0.8643 0.1328 0.2529 0.7261 0.6162 0.4611 0.7437 0.7441 0.7416 0.7201 0.5194 0.5228 0.5218 0.2296 0.2315 0.2317 0.7347 0.7343 0.7436 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 -0.007807059 -782.101346324769 0.54234 0.12882 0.67116 6.27752 -5.16178 1.11574 1.72591 -1.27955 0.44636 1.37644 3.49862 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:.1211,-.8625,-.2792;-1.0548,-1.5152,.0694;-.2267,.3726,-.9116;.881,-.5695,.8518;.939,-1.6825,-1.1726;-1.4208,1.265,-.1605;2.0935,-1.1036,-1.6707;4.5732,-.0119,.4286;-.8914,2.1114,3.054;-3.8657,-.6611,-.1388;2.9973,-.6294,-1.9969;2.7607,.0391,-2.6563;-2.1368,1.6542,.3965;-1.8291,1.5307,1.3814;3.3935,-.1332,-1.1737;-2.9856,1.0759,.2342;-1.3503,1.3127,2.7608;-.6598,.639,2.7118;3.8872,.5424,.0351;3.1602,.5187,.6696;-4.1731,.2488,-.0391;-4.7316,.2343,.7488;.4361,-2.0634,-1.9024; 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 667.7719062874 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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:.1211,-.8625,-.2792;-1.0548,-1.5152,.0694;-.2267,.3726,-.9116;.881,-.5695,.8518;.939,-1.6825,-1.1726;-1.4208,1.265,-.1605;2.0935,-1.1036,-1.6707;4.5732,-.0119,.4286;-.8914,2.1114,3.054;-3.8657,-.6611,-.1388;2.9973,-.6294,-1.9969;2.7607,.0391,-2.6563;-2.1368,1.6542,.3965;-1.8291,1.5307,1.3814;3.3935,-.1332,-1.1737;-2.9856,1.0759,.2342;-1.3503,1.3127,2.7608;-.6598,.639,2.7118;3.8872,.5424,.0351;3.1602,.5187,.6696;-4.1731,.2488,-.0391;-4.7316,.2343,.7488;.4361,-2.0634,-1.9024; 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 1647 GEPOL Volume 1053.2489 GEPOL Surface-area 798.7109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16368611 667.77190629 -1449.93559239 -2400.57007337 950.63448097 -0.14623830 -1559.39576210 777.23207599 2.00634509 46.000025418384 46.000025418384 92.000050836768 -49.261184003329 -4.187087570621 -53.448271573950 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 -681.9884 -681.6763 -681.6060 -532.0732 -532.0383 -531.2276 -531.2248 -531.2181 -530.6897 -192.1869 -35.7520 -34.4929 -34.3739 -32.4796 -32.4633 -31.1773 -31.1116 -30.9809 -30.4167 -17.8635 -17.6958 -17.6491 -17.5748 -17.2811 -16.7243 -16.6965 -16.6900 -16.1244 -15.3645 -15.1882 -14.0124 -13.7503 -13.2584 -13.0698 -12.9850 -12.8625 -12.7248 -12.6608 -12.2173 -12.0715 -11.6465 -11.4273 -11.0971 -11.0472 -10.9478 -10.5308 2.9207 3.2715 3.7642 4.2373 4.8279 5.5421 5.6962 5.7742 6.0338 7.4366 8.0362 8.0973 8.5129 9.3411 9.6616 9.8747 10.2872 12.3563 12.5547 13.5412 14.8907 20.6250 21.4309 21.7227 22.0178 22.8353 22.9465 23.6440 24.0565 24.2975 24.7586 25.2099 25.8698 26.0069 26.0129 26.7435 27.0761 27.4466 27.7231 27.9025 28.6688 29.5489 30.1357 30.4673 30.8542 31.3754 31.4682 31.5097 31.6322 31.8572 32.2527 32.5182 32.7039 33.0601 33.4258 33.8859 34.5968 34.9538 35.3219 35.8008 36.2275 36.4571 36.9136 37.6888 38.0479 39.0776 39.4273 40.7563 42.4057 44.8214 45.8787 46.0312 46.1508 46.3659 46.5454 46.6578 47.2145 47.3140 47.4181 47.6110 47.6714 47.6962 48.0352 48.3405 48.6063 48.6675 48.8487 49.0608 49.2212 49.4176 49.7376 50.0778 51.2390 51.9034 52.2608 53.0727 54.2448 56.6478 62.1367 64.6513 64.6658 64.8686 65.6084 66.9158 67.2279 68.1268 70.2301 71.8164 72.0005 72.1293 72.4852 73.1373 76.1418 77.5949 78.3812 79.9262 83.0680 87.2201 88.6946 89.1074 270.5795 687.4484 688.0717 691.2357 694.1345 697.2359 697.3297 889.8913 890.9518 898.9146 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 0.708099 -0.397181 -0.424993 -0.399610 -0.768448 0.521223 0.542028 0.492299 0.491772 0.490047 -0.854722 0.516781 -0.878609 0.520000 0.520515 0.519173 -0.855875 0.491294 -0.855681 0.487617 -0.853348 0.492138 0.495482 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 9.3972 9.4250 9.3996 8.7684 0.4788 0.4580 0.5077 0.5082 0.5100 8.8547 0.4832 8.8786 0.4800 0.4795 0.4808 8.8559 0.5087 8.8557 0.5124 8.8533 0.5079 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 0.7081 -0.3972 -0.4250 -0.3996 -0.7684 0.5212 0.5420 0.4923 0.4918 0.4900 -0.8547 0.5168 -0.8786 0.5200 0.5205 0.5192 -0.8559 0.4913 -0.8557 0.4876 -0.8533 0.4921 0.4955 3.6496 1.0035 0.9868 0.9990 1.8821 0.7526 0.7211 0.7430 0.7437 0.7475 1.7554 0.7226 1.7281 0.7527 0.7503 0.7538 1.7319 0.7490 1.7316 0.7555 1.7345 0.7432 0.7364 3.6496 1.0035 0.9868 0.9990 1.8821 0.7526 0.7211 0.7430 0.7437 0.7475 1.7554 0.7226 1.7281 0.7527 0.7503 0.7538 1.7319 0.7490 1.7316 0.7555 1.7345 0.7432 0.7364 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9626 0.8100 0.9323 0.8631 0.1338 0.2530 0.7264 0.6150 0.4613 0.7436 0.7440 0.7416 0.7202 0.5190 0.5228 0.5219 0.2296 0.2317 0.2316 0.7350 0.7342 0.7435 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 -0.007797721 -782.101360220633 0.49376 0.16659 0.66035 6.24204 -5.14784 1.09421 1.71058 -1.25386 0.45672 1.35718 3.44968 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:.1252,-.8601,-.276;-1.0488,-1.5132,.0739;-.2242,.3766,-.9036;.8895,-.57,.8527;.9398,-1.6782,-1.1751;-1.4209,1.2586,-.1571;2.0936,-1.1002,-1.6738;4.5839,-.0142,.4213;-.9008,2.1158,3.0522;-3.8751,-.6611,-.1403;3.0015,-.6336,-1.9997;2.7725,.0326,-2.6642;-2.1386,1.6517,.3958;-1.8362,1.5281,1.3827;3.3989,-.1364,-1.1776;-2.9891,1.0762,.2318;-1.3643,1.3177,2.7649;-.6785,.6384,2.726;3.8957,.5384,.0294;3.1706,.515,.6663;-4.178,.2498,-.0367;-4.7342,.236,.7526;.4347,-2.0554,-1.9054; 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 667.4467740246 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 1.991e-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 0.010 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:.1252,-.8601,-.276;-1.0488,-1.5132,.0739;-.2242,.3766,-.9036;.8895,-.57,.8527;.9398,-1.6782,-1.1751;-1.4209,1.2586,-.1571;2.0936,-1.1002,-1.6738;4.5839,-.0142,.4213;-.9008,2.1158,3.0522;-3.8751,-.6611,-.1403;3.0015,-.6336,-1.9997;2.7725,.0326,-2.6642;-2.1386,1.6517,.3958;-1.8362,1.5281,1.3827;3.3989,-.1364,-1.1776;-2.9891,1.0762,.2318;-1.3643,1.3177,2.7649;-.6785,.6384,2.726;3.8957,.5384,.0294;3.1706,.515,.6663;-4.178,.2498,-.0367;-4.7342,.236,.7526;.4347,-2.0554,-1.9054; 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 1649 GEPOL Volume 1053.3702 GEPOL Surface-area 799.5864 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16366121 667.44677402 -1449.61043524 -2399.93953041 950.32909517 -0.14622861 -1559.39846810 777.23480688 2.00634153 46.000021215732 46.000021215732 92.000042431464 -49.261580680121 -4.187183851487 -53.448764531608 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 -682.0024 -681.6703 -681.6138 -532.0723 -532.0243 -531.2279 -531.2204 -531.2146 -530.6893 -192.1872 -35.7625 -34.5020 -34.3796 -32.4749 -32.4539 -31.1761 -31.1117 -30.9783 -30.4136 -17.8685 -17.6992 -17.6384 -17.5743 -17.2763 -16.7266 -16.6958 -16.6899 -16.1300 -15.3702 -15.1929 -14.0168 -13.7475 -13.2584 -13.0694 -12.9876 -12.8628 -12.7206 -12.6583 -12.2226 -12.0715 -11.6501 -11.4276 -11.0930 -11.0477 -10.9455 -10.5318 2.9237 3.2696 3.7642 4.2365 4.8275 5.5445 5.7041 5.7769 6.0274 7.4352 8.0364 8.0973 8.5153 9.3414 9.6637 9.8861 10.3045 12.3605 12.5360 13.5526 14.9015 20.6277 21.4296 21.7424 22.0198 22.8231 22.9487 23.6429 24.0621 24.2877 24.7492 25.2029 25.8721 26.0039 26.0160 26.7291 27.0632 27.4472 27.7261 27.9090 28.6535 29.5512 30.1267 30.4849 30.8642 31.3698 31.4599 31.5143 31.6255 31.8630 32.2591 32.5127 32.6909 33.0497 33.4287 33.8730 34.6026 34.9532 35.3250 35.7821 36.2010 36.4336 36.8919 37.6684 38.0768 39.0545 39.4262 40.7576 42.4196 44.8262 45.8917 46.0407 46.1604 46.3720 46.5536 46.6595 47.2191 47.3180 47.4197 47.6148 47.6712 47.6969 48.0386 48.3424 48.6075 48.6591 48.8580 49.0563 49.2225 49.4328 49.7443 50.0857 51.2509 51.8980 52.2647 53.0903 54.2450 56.6422 62.1157 64.6540 64.6695 64.8694 65.6295 66.9302 67.2206 68.1584 70.2434 71.8488 72.0223 72.1353 72.5067 73.1417 76.1553 77.6672 78.4030 79.9476 83.0590 87.2309 88.6971 89.1238 270.5900 687.4573 688.0722 691.2317 694.1353 697.2608 697.3605 889.9091 890.9646 898.9148 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 0.707547 -0.396424 -0.424714 -0.399424 -0.768795 0.521360 0.542106 0.492319 0.491725 0.490132 -0.855167 0.516762 -0.879113 0.519867 0.520568 0.519098 -0.855605 0.491594 -0.855690 0.487677 -0.853361 0.492105 0.495435 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 4.2925 9.3964 9.4247 9.3994 8.7688 0.4786 0.4579 0.5077 0.5083 0.5099 8.8552 0.4832 8.8791 0.4801 0.4794 0.4809 8.8556 0.5084 8.8557 0.5123 8.8534 0.5079 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 0.7075 -0.3964 -0.4247 -0.3994 -0.7688 0.5214 0.5421 0.4923 0.4917 0.4901 -0.8552 0.5168 -0.8791 0.5199 0.5206 0.5191 -0.8556 0.4916 -0.8557 0.4877 -0.8534 0.4921 0.4954 3.6504 1.0044 0.9871 0.9991 1.8816 0.7525 0.7209 0.7430 0.7437 0.7474 1.7546 0.7226 1.7276 0.7527 0.7502 0.7539 1.7322 0.7484 1.7316 0.7554 1.7344 0.7432 0.7365 3.6504 1.0044 0.9871 0.9991 1.8816 0.7525 0.7209 0.7430 0.7437 0.7474 1.7546 0.7226 1.7276 0.7527 0.7502 0.7539 1.7322 0.7484 1.7316 0.7554 1.7344 0.7432 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 0.9638 0.8095 0.9334 0.8623 0.1346 0.2533 0.7265 0.6141 0.4609 0.7436 0.7440 0.7416 0.7202 0.5188 0.5228 0.5222 0.2296 0.2317 0.2314 0.7353 0.7342 0.7435 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 -0.007787810 -782.101375652227 0.45031 0.19963 0.64994 6.22224 -5.13848 1.08376 1.67524 -1.22736 0.44787 1.34073 3.40786 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:.128,-.8574,-.2722;-1.0463,-1.5118,.0769;-.2223,.3808,-.898;.892,-.5679,.8569;.9414,-1.6742,-1.1741;-1.4221,1.2559,-.1553;2.0936,-1.0966,-1.6751;4.5935,-.0188,.4142;-.9136,2.1162,3.0553;-3.8811,-.6603,-.14;3.0054,-.6376,-2.0024;2.7811,.0262,-2.6718;-2.1414,1.6491,.3963;-1.8415,1.5279,1.384;3.4041,-.1366,-1.1827;-2.9918,1.0741,.2319;-1.3753,1.3187,2.7674;-.6891,.6406,2.7304;3.9056,.5348,.0242;3.1811,.5111,.6622;-4.1825,.2507,-.0364;-4.7369,.2375,.7534;.4352,-2.0499,-1.9051; 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 667.0990405988 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 0.005 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:.128,-.8574,-.2722;-1.0463,-1.5118,.0769;-.2223,.3808,-.898;.892,-.5679,.8569;.9414,-1.6742,-1.1741;-1.4221,1.2559,-.1553;2.0936,-1.0966,-1.6751;4.5935,-.0188,.4142;-.9136,2.1162,3.0553;-3.8811,-.6603,-.14;3.0054,-.6376,-2.0024;2.7811,.0262,-2.6718;-2.1414,1.6491,.3963;-1.8415,1.5279,1.384;3.4041,-.1366,-1.1827;-2.9918,1.0741,.2319;-1.3753,1.3187,2.7674;-.6891,.6406,2.7304;3.9056,.5348,.0242;3.1811,.5111,.6622;-4.1825,.2507,-.0364;-4.7369,.2375,.7534;.4352,-2.0499,-1.9051; 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 1646 GEPOL Volume 1053.5352 GEPOL Surface-area 799.9302 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16360037 667.09904060 -1449.26264097 -2399.25203575 949.98939478 -0.14632264 -1559.39899722 777.23539684 2.00634068 46.000020897885 46.000020897885 92.000041795771 -49.261713083094 -4.187186449467 -53.448899532561 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 -681.9994 -681.6737 -681.6053 -532.0534 -532.0230 -531.2379 -531.2299 -531.2205 -530.6929 -192.1903 -35.7579 -34.4997 -34.3762 -32.4649 -32.4501 -31.1926 -31.1123 -30.9919 -30.4107 -17.8715 -17.6856 -17.6416 -17.5673 -17.2736 -16.7281 -16.7100 -16.7005 -16.1256 -15.3662 -15.1899 -14.0170 -13.7437 -13.2570 -13.0746 -12.9886 -12.8633 -12.7183 -12.6582 -12.2208 -12.0719 -11.6496 -11.4251 -11.1001 -11.0473 -10.9522 -10.5331 2.9263 3.2676 3.7685 4.2340 4.8226 5.5481 5.7092 5.7792 6.0259 7.4318 8.0324 8.0952 8.5169 9.3393 9.6691 9.8908 10.3146 12.3525 12.5284 13.5492 14.8907 20.6276 21.4334 21.7581 22.0228 22.8130 22.9486 23.6379 24.0643 24.2789 24.7425 25.1966 25.8772 26.0047 26.0257 26.7188 27.0635 27.4517 27.7231 27.9100 28.6400 29.5454 30.1256 30.4906 30.8643 31.3624 31.4615 31.5086 31.6216 31.8702 32.2644 32.5078 32.6892 33.0498 33.4303 33.8698 34.6053 34.9549 35.3242 35.7689 36.1894 36.4223 36.8885 37.6607 38.0840 39.0405 39.4257 40.7425 42.4224 44.8219 45.8885 46.0360 46.1676 46.3794 46.5548 46.6555 47.2154 47.3129 47.4074 47.6077 47.6708 47.6918 48.0351 48.3393 48.5985 48.6522 48.8475 49.0345 49.2059 49.4374 49.7532 50.0906 51.2586 51.8905 52.2608 53.0972 54.2257 56.6280 62.0964 64.6519 64.6830 64.8886 65.6141 66.9033 67.1948 68.1791 70.2377 71.8778 72.0601 72.1395 72.5338 73.1358 76.1276 77.7134 78.4432 79.9478 83.0418 87.2048 88.6795 89.1094 270.5651 687.4594 688.0710 691.2332 694.1280 697.2890 697.3725 889.9029 890.9565 898.8991 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 0.708468 -0.396779 -0.424973 -0.399430 -0.768905 0.521451 0.542124 0.492288 0.491671 0.490174 -0.855322 0.516726 -0.879478 0.519908 0.520503 0.519124 -0.855675 0.491762 -0.855653 0.487777 -0.853355 0.492045 0.495548 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 4.2915 9.3968 9.4250 9.3994 8.7689 0.4785 0.4579 0.5077 0.5083 0.5098 8.8553 0.4833 8.8795 0.4801 0.4795 0.4809 8.8557 0.5082 8.8557 0.5122 8.8534 0.5080 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 0.7085 -0.3968 -0.4250 -0.3994 -0.7689 0.5215 0.5421 0.4923 0.4917 0.4902 -0.8553 0.5167 -0.8795 0.5199 0.5205 0.5191 -0.8557 0.4918 -0.8557 0.4878 -0.8534 0.4920 0.4955 3.6492 1.0040 0.9869 0.9992 1.8815 0.7524 0.7208 0.7430 0.7437 0.7473 1.7544 0.7226 1.7270 0.7526 0.7502 0.7539 1.7322 0.7481 1.7316 0.7553 1.7344 0.7433 0.7364 3.6492 1.0040 0.9869 0.9992 1.8815 0.7524 0.7208 0.7430 0.7437 0.7473 1.7544 0.7226 1.7270 0.7526 0.7502 0.7539 1.7322 0.7481 1.7316 0.7553 1.7344 0.7433 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9634 0.8086 0.9338 0.8622 0.1351 0.2534 0.7264 0.6135 0.4606 0.7436 0.7440 0.7417 0.7202 0.5189 0.5228 0.5222 0.2296 0.2317 0.2313 0.7353 0.7342 0.7436 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 -0.007780769 -782.101380043596 0.42981 0.21802 0.64784 6.20233 -5.12305 1.07927 1.63769 -1.20301 0.43468 1.33172 3.38495 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:.128,-.8574,-.2722;-1.0463,-1.5118,.0769;-.2223,.3808,-.898;.892,-.5679,.8569;.9414,-1.6742,-1.1741;-1.4221,1.2559,-.1553;2.0936,-1.0966,-1.6751;4.5935,-.0188,.4142;-.9136,2.1162,3.0553;-3.8811,-.6603,-.14;3.0054,-.6376,-2.0024;2.7811,.0262,-2.6718;-2.1414,1.6491,.3963;-1.8415,1.5279,1.384;3.4041,-.1366,-1.1827;-2.9918,1.0741,.2319;-1.3753,1.3187,2.7674;-.6891,.6406,2.7304;3.9056,.5348,.0242;3.1811,.5111,.6622;-4.1825,.2507,-.0364;-4.7369,.2375,.7534;.4352,-2.0499,-1.9051; 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 667.0990405988 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 0.005 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 0.020 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:.128,-.8574,-.2722;-1.0463,-1.5118,.0769;-.2223,.3808,-.898;.892,-.5679,.8569;.9414,-1.6742,-1.1741;-1.4221,1.2559,-.1553;2.0936,-1.0966,-1.6751;4.5935,-.0188,.4142;-.9136,2.1162,3.0553;-3.8811,-.6603,-.14;3.0054,-.6376,-2.0024;2.7811,.0262,-2.6718;-2.1414,1.6491,.3963;-1.8415,1.5279,1.384;3.4041,-.1366,-1.1827;-2.9918,1.0741,.2319;-1.3753,1.3187,2.7674;-.6891,.6406,2.7304;3.9056,.5348,.0242;3.1811,.5111,.6622;-4.1825,.2507,-.0364;-4.7369,.2375,.7534;.4352,-2.0499,-1.9051; 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 1646 GEPOL Volume 1053.5352 GEPOL Surface-area 799.9302 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16360389 667.09904060 -1449.26264449 -2399.25164105 949.98899657 -0.14630806 -1559.39890823 777.23530434 2.00634081 46.000020870938 46.000020870938 92.000041741876 -49.261738845073 -4.187191867128 -53.448930712201 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0057 -681.6742 -681.6161 -532.0861 -532.0186 -531.2270 -531.2072 -531.2062 -530.6956 -192.1949 -35.7607 -34.5023 -34.3792 -32.4715 -32.4509 -31.1837 -31.1120 -30.9838 -30.4130 -17.8726 -17.6931 -17.6387 -17.5732 -17.2748 -16.7271 -16.7013 -16.6951 -16.1283 -15.3686 -15.1924 -14.0158 -13.7464 -13.2571 -13.0713 -12.9887 -12.8642 -12.7204 -12.6574 -12.2240 -12.0737 -11.6522 -11.4282 -11.0925 -11.0482 -10.9447 -10.5357 2.9273 3.2679 3.7711 4.2331 4.8210 5.5502 5.7100 5.7807 6.0279 7.4314 8.0307 8.0947 8.5164 9.3373 9.6699 9.8917 10.3121 12.3499 12.5262 13.5468 14.8881 20.6292 21.4313 21.7562 22.0233 22.8150 22.9483 23.6365 24.0633 24.2813 24.7408 25.1961 25.8824 26.0043 26.0310 26.7169 27.0652 27.4556 27.7223 27.9101 28.6396 29.5464 30.1244 30.4919 30.8649 31.3594 31.4658 31.5092 31.6215 31.8691 32.2646 32.5081 32.6914 33.0487 33.4293 33.8690 34.6039 34.9535 35.3241 35.7693 36.1882 36.4198 36.8884 37.6597 38.0836 39.0400 39.4243 40.7404 42.4224 44.8196 45.8877 46.0342 46.1654 46.3756 46.5538 46.6536 47.2179 47.3151 47.4138 47.6134 47.6715 47.6954 48.0364 48.3392 48.5985 48.6564 48.8481 49.0331 49.2025 49.4392 49.7543 50.0879 51.2572 51.8901 52.2618 53.0987 54.2236 56.6267 62.0940 64.6526 64.6882 64.8939 65.6121 66.9004 67.1924 68.1725 70.2351 71.8808 72.0662 72.1404 72.5366 73.1344 76.1222 77.7153 78.4465 79.9423 83.0393 87.2019 88.6767 89.1068 270.5611 687.4751 688.0660 691.2525 694.1236 697.2738 697.3768 889.8984 890.9506 898.8942 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 0.708742 -0.396887 -0.425093 -0.399379 -0.768935 0.521499 0.542108 0.492299 0.491597 0.490135 -0.855528 0.516806 -0.879617 0.519871 0.520542 0.519110 -0.855460 0.491707 -0.855597 0.487749 -0.853250 0.491999 0.495583 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 4.2913 9.3969 9.4251 9.3994 8.7689 0.4785 0.4579 0.5077 0.5084 0.5099 8.8555 0.4832 8.8796 0.4801 0.4795 0.4809 8.8555 0.5083 8.8556 0.5123 8.8533 0.5080 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 0.7087 -0.3969 -0.4251 -0.3994 -0.7689 0.5215 0.5421 0.4923 0.4916 0.4901 -0.8555 0.5168 -0.8796 0.5199 0.5205 0.5191 -0.8555 0.4917 -0.8556 0.4877 -0.8533 0.4920 0.4956 3.6488 1.0038 0.9867 0.9993 1.8815 0.7524 0.7208 0.7430 0.7438 0.7473 1.7541 0.7225 1.7268 0.7527 0.7502 0.7539 1.7324 0.7481 1.7316 0.7553 1.7345 0.7433 0.7364 3.6488 1.0038 0.9867 0.9993 1.8815 0.7524 0.7208 0.7430 0.7438 0.7473 1.7541 0.7225 1.7268 0.7527 0.7502 0.7539 1.7324 0.7481 1.7316 0.7553 1.7345 0.7433 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9632 0.8084 0.9340 0.8621 0.1352 0.2535 0.7263 0.6133 0.4605 0.7436 0.7441 0.7418 0.7202 0.5188 0.5227 0.5222 0.2297 0.2317 0.2313 0.7354 0.7342 0.7436 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 -0.007780769 -782.101383558895 0.42981 0.21860 0.64842 6.20233 -5.12363 1.07870 1.63769 -1.20234 0.43535 1.33175 3.38505