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:.1607,-.7962,.5507;-.7853,-.9114,1.5639;-.3854,-1.2582,-.655;.5235,.567,.3842;1.3902,-1.5169,.8953;-.7956,1.7061,.2357;2.3151,-1.6839,-.0937;4.0454,.8859,-1.6916;-2.4221,1.0419,2.7478;-2.1918,-.1713,-1.5092;3.061,-1.7823,-.8686;2.7402,-2.432,-1.5124;-1.6824,2.1209,.1396;-2.1448,2.0341,1.0703;3.1519,-.873,-1.3588;-2.1947,1.5074,-.5288;-2.7567,1.8751,2.3923;-3.7042,1.7307,2.2783;3.2657,.4333,-2.0356;2.5201,.9719,-1.7427;-2.8257,.5576,-1.4611;-3.5954,.1803,-1.0173;1.2191,-2.3798,1.2933; 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 669.2770711538 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 1.959e-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 0.016 sec Total time needed 0.022 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:.1607,-.7962,.5507;-.7853,-.9114,1.5639;-.3854,-1.2582,-.655;.5235,.567,.3842;1.3902,-1.5169,.8953;-.7956,1.7061,.2357;2.3151,-1.6839,-.0937;4.0454,.8859,-1.6916;-2.4221,1.0419,2.7478;-2.1918,-.1713,-1.5092;3.061,-1.7823,-.8686;2.7402,-2.432,-1.5124;-1.6824,2.1209,.1396;-2.1448,2.0341,1.0703;3.1519,-.873,-1.3588;-2.1947,1.5074,-.5288;-2.7567,1.8751,2.3923;-3.7042,1.7307,2.2783;3.2657,.4333,-2.0356;2.5201,.9719,-1.7427;-2.8257,.5576,-1.4611;-3.5954,.1803,-1.0173;1.2191,-2.3798,1.2933; 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 1627 GEPOL Volume 1058.9242 GEPOL Surface-area 804.5896 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16401347 669.27707115 -1451.44108462 -2403.28203657 951.84095195 -0.15033806 -1559.38069706 777.21668359 2.00636544 45.999930034602 45.999930034602 91.999860069204 -49.258556801518 -4.186808026593 -53.445364828111 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 -682.0245 -681.6553 -681.6366 -532.1087 -532.0199 -531.2442 -531.2197 -531.2073 -530.7223 -192.2228 -35.7521 -34.5322 -34.3353 -32.5359 -32.4021 -31.2012 -31.0937 -31.0008 -30.4437 -17.9076 -17.6597 -17.6333 -17.5760 -17.2387 -16.7249 -16.7040 -16.6899 -16.0792 -15.3432 -15.2332 -13.9405 -13.7545 -13.3170 -13.1066 -13.0427 -12.9002 -12.7881 -12.6240 -12.2495 -12.1484 -11.6408 -11.4126 -11.0430 -11.0321 -10.9858 -10.5231 2.8718 3.2076 3.9760 4.1900 4.7777 5.3431 5.6662 5.9949 6.0692 7.7475 7.7708 8.1898 8.3836 9.3236 9.5614 9.6910 10.3385 12.5452 12.6194 13.3288 14.8079 20.4144 21.5962 21.7152 21.7883 22.8859 23.2222 23.3577 23.9821 24.4414 24.9519 25.4019 25.9399 26.0279 26.0709 26.6857 26.8839 27.5991 27.8306 28.1927 28.6999 29.7251 30.0218 30.3257 30.7527 31.2528 31.4698 31.6754 31.8988 31.9473 32.0757 32.2287 32.9516 33.0937 33.7125 33.8479 34.0337 34.6406 35.1465 35.7313 36.1285 36.3584 37.0249 37.5513 37.8128 39.1295 40.2741 41.1471 42.3551 44.9241 45.7084 45.8866 46.2172 46.3955 46.5156 46.5953 47.2121 47.2648 47.3266 47.6040 47.6548 47.6850 48.1462 48.3206 48.5706 48.6734 48.9629 49.0796 49.2334 49.5433 49.6822 50.0921 51.2408 52.0555 52.3132 52.7492 53.8327 56.6494 62.0931 64.6841 64.7076 64.8531 65.5843 65.8903 67.9247 68.1465 70.1965 70.6561 71.9271 72.1760 72.3352 73.0318 76.3955 76.9019 78.2551 80.1435 82.8222 87.4948 88.7067 88.9062 270.4939 687.5267 687.9206 691.4853 694.1264 697.0712 697.4130 889.7682 890.7479 898.8721 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 0.711115 -0.396827 -0.405337 -0.418633 -0.773127 0.520264 0.544222 0.491827 0.489986 0.486816 -0.859392 0.515545 -0.870856 0.519727 0.520450 0.518680 -0.852988 0.492586 -0.854562 0.490670 -0.858637 0.490728 0.497745 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 4.2889 9.3968 9.4053 9.4186 8.7731 0.4797 0.4558 0.5082 0.5100 0.5132 8.8594 0.4845 8.8709 0.4803 0.4795 0.4813 8.8530 0.5074 8.8546 0.5093 8.8586 0.5093 0.5023 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 0.7111 -0.3968 -0.4053 -0.4186 -0.7731 0.5203 0.5442 0.4918 0.4900 0.4868 -0.8594 0.5155 -0.8709 0.5197 0.5205 0.5187 -0.8530 0.4926 -0.8546 0.4907 -0.8586 0.4907 0.4977 3.6468 1.0051 0.9993 0.9885 1.8766 0.7510 0.7172 0.7434 0.7490 0.7630 1.7474 0.7238 1.7392 0.7529 0.7507 0.7537 1.7358 0.7428 1.7324 0.7471 1.7303 0.7448 0.7340 3.6468 1.0051 0.9993 0.9885 1.8766 0.7510 0.7172 0.7434 0.7490 0.7630 1.7474 0.7238 1.7392 0.7529 0.7507 0.7537 1.7358 0.7428 1.7324 0.7471 1.7303 0.7448 0.7340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9624 0.9239 0.8244 0.8509 0.1165 0.2607 0.7241 0.6313 0.4495 0.7438 0.7395 0.7213 0.7212 0.5219 0.5186 0.5209 0.2338 0.2285 0.2338 0.7431 0.7405 0.7452 0 1 0 2 0 3 0 4 3 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 -0.007877132 -782.101345793266 -0.28959 -0.07929 -0.36888 4.94504 -5.24038 -0.29534 -4.02044 3.44086 -0.57958 0.74780 1.90076 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:.1604,-.7965,.5514;-.7852,-.9112,1.5651;-.3863,-1.2588,-.6538;.5236,.5666,.3841;1.3901,-1.5164,.8963;-.7951,1.7046,.2314;2.3154,-1.6831,-.0932;4.0431,.8874,-1.6921;-2.4199,1.039,2.7462;-2.196,-.1705,-1.5124;3.062,-1.7818,-.8666;2.7414,-2.4311,-1.5106;-1.6812,2.1203,.1379;-2.1401,2.0351,1.0704;3.1524,-.8722,-1.3567;-2.1965,1.5068,-.5272;-2.7527,1.8728,2.3915;-3.7003,1.7297,2.2765;3.2635,.4335,-2.0345;2.5178,.9714,-1.7403;-2.828,.5594,-1.4615;-3.598,.1824,-1.0181;1.2184,-2.38,1.2924; 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 669.3581866913 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 1.957e-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 0.010 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:.1604,-.7965,.5514;-.7852,-.9112,1.5651;-.3863,-1.2588,-.6538;.5236,.5666,.3841;1.3901,-1.5164,.8963;-.7951,1.7046,.2314;2.3154,-1.6831,-.0932;4.0431,.8874,-1.6921;-2.4199,1.039,2.7462;-2.196,-.1705,-1.5124;3.062,-1.7818,-.8666;2.7414,-2.4311,-1.5106;-1.6812,2.1203,.1379;-2.1401,2.0351,1.0704;3.1524,-.8722,-1.3567;-2.1965,1.5068,-.5272;-2.7527,1.8728,2.3915;-3.7003,1.7297,2.2765;3.2635,.4335,-2.0345;2.5178,.9714,-1.7403;-2.828,.5594,-1.4615;-3.598,.1824,-1.0181;1.2184,-2.38,1.2924; 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 1626 GEPOL Volume 1058.9196 GEPOL Surface-area 804.4256 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16404070 669.35818669 -1451.52222739 -2403.44116792 951.91894053 -0.15037972 -1559.38566087 777.22162017 2.00635909 45.999927797963 45.999927797963 91.999855595926 -49.259042431346 -4.186849927845 -53.445892359190 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 -682.0077 -681.6581 -681.6338 -532.1054 -532.0183 -531.2516 -531.2248 -531.2127 -530.7331 -192.2225 -35.7490 -34.5280 -34.3351 -32.5413 -32.4061 -31.2070 -31.0969 -31.0065 -30.4481 -17.9091 -17.6617 -17.6364 -17.5768 -17.2406 -16.7293 -16.7055 -16.6947 -16.0794 -15.3410 -15.2312 -13.9432 -13.7573 -13.3190 -13.1064 -13.0439 -12.9014 -12.7879 -12.6249 -12.2464 -12.1475 -11.6391 -11.4154 -11.0452 -11.0342 -10.9893 -10.5258 2.8722 3.2078 3.9766 4.1900 4.7791 5.3451 5.6663 5.9978 6.0703 7.7486 7.7756 8.1890 8.3866 9.3207 9.5650 9.6947 10.3410 12.5444 12.6226 13.3298 14.8069 20.4111 21.5908 21.7108 21.7886 22.8805 23.2214 23.3611 23.9848 24.4379 24.9505 25.4040 25.9423 26.0307 26.0696 26.6862 26.8824 27.5999 27.8288 28.1947 28.7038 29.7253 30.0161 30.3261 30.7524 31.2537 31.4690 31.6777 31.8979 31.9480 32.0746 32.2276 32.9515 33.1004 33.7124 33.8503 34.0348 34.6440 35.1497 35.7452 36.1383 36.3598 37.0370 37.5528 37.8208 39.1355 40.2638 41.1340 42.3598 44.9230 45.7076 45.8840 46.2157 46.3920 46.5108 46.5963 47.2098 47.2633 47.3210 47.6011 47.6516 47.6828 48.1445 48.3188 48.5667 48.6720 48.9628 49.0790 49.2307 49.5387 49.6843 50.0897 51.2398 52.0563 52.3154 52.7483 53.8311 56.6469 62.0979 64.6841 64.7089 64.8583 65.5867 65.9065 67.9249 68.1480 70.2208 70.6622 71.9329 72.1776 72.3448 73.0237 76.3957 76.9276 78.2753 80.1416 82.8224 87.4939 88.7063 88.9104 270.4941 687.5252 687.9217 691.4771 694.1210 697.0789 697.4171 889.7781 890.7502 898.8748 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 0.710972 -0.396843 -0.405320 -0.418666 -0.773151 0.520222 0.544195 0.491844 0.489974 0.486807 -0.859230 0.515549 -0.870802 0.519776 0.520459 0.518678 -0.853019 0.492613 -0.854566 0.490674 -0.858637 0.490750 0.497721 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 4.2890 9.3968 9.4053 9.4187 8.7732 0.4798 0.4558 0.5082 0.5100 0.5132 8.8592 0.4845 8.8708 0.4802 0.4795 0.4813 8.8530 0.5074 8.8546 0.5093 8.8586 0.5092 0.5023 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 0.7110 -0.3968 -0.4053 -0.4187 -0.7732 0.5202 0.5442 0.4918 0.4900 0.4868 -0.8592 0.5155 -0.8708 0.5198 0.5205 0.5187 -0.8530 0.4926 -0.8546 0.4907 -0.8586 0.4908 0.4977 3.6470 1.0051 0.9993 0.9884 1.8765 0.7511 0.7173 0.7433 0.7490 0.7629 1.7476 0.7238 1.7392 0.7528 0.7507 0.7538 1.7358 0.7428 1.7324 0.7471 1.7302 0.7448 0.7340 3.6470 1.0051 0.9993 0.9884 1.8765 0.7511 0.7173 0.7433 0.7490 0.7629 1.7476 0.7238 1.7392 0.7528 0.7507 0.7538 1.7358 0.7428 1.7324 0.7471 1.7302 0.7448 0.7340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9623 0.9243 0.8242 0.8511 0.1167 0.2605 0.7241 0.6313 0.4498 0.7438 0.7395 0.7216 0.7212 0.5219 0.5186 0.5211 0.2338 0.2286 0.2336 0.7431 0.7405 0.7452 0 1 0 2 0 3 0 4 3 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 -0.007878889 -782.101381496069 -0.28961 -0.08094 -0.37055 4.94771 -5.24186 -0.29415 -4.03068 3.44268 -0.58800 0.75470 1.91831 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:.1599,-.7971,.5527;-.7855,-.9111,1.5668;-.3873,-1.26,-.6519;.5235,.5661,.3841;1.3898,-1.5158,.8986;-.7935,1.7018,.2265;2.3181,-1.6825,-.0904;4.038,.8898,-1.6898;-2.4118,1.0357,2.7448;-2.205,-.1692,-1.5158;3.064,-1.7802,-.8632;2.7432,-2.43,-1.5065;-1.6783,2.1193,.1346;-2.1385,2.0278,1.0659;3.1502,-.8705,-1.3543;-2.1934,1.5113,-.5344;-2.7443,1.8688,2.3895;-3.6921,1.7262,2.2766;3.2589,.4348,-2.032;2.5129,.9716,-1.7369;-2.8337,.5626,-1.4629;-3.6034,.1884,-1.0168;1.2169,-2.3806,1.2912; 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 669.4995827377 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 1.960e-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 0.018 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:.1599,-.7971,.5527;-.7855,-.9111,1.5668;-.3873,-1.26,-.6519;.5235,.5661,.3841;1.3898,-1.5158,.8986;-.7935,1.7018,.2265;2.3181,-1.6825,-.0904;4.038,.8898,-1.6898;-2.4118,1.0357,2.7448;-2.205,-.1692,-1.5158;3.064,-1.7802,-.8632;2.7432,-2.43,-1.5065;-1.6783,2.1193,.1346;-2.1385,2.0278,1.0659;3.1502,-.8705,-1.3543;-2.1934,1.5113,-.5344;-2.7443,1.8688,2.3895;-3.6921,1.7262,2.2766;3.2589,.4348,-2.032;2.5129,.9716,-1.7369;-2.8337,.5626,-1.4629;-3.6034,.1884,-1.0168;1.2169,-2.3806,1.2912; 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 1624 GEPOL Volume 1058.7875 GEPOL Surface-area 804.0237 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16398883 669.49958274 -1451.66357157 -2403.71559391 952.05202234 -0.15048877 -1559.39188613 777.22789730 2.00635089 45.999924916932 45.999924916932 91.999849833865 -49.259946466014 -4.186903411644 -53.446849877658 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 -682.0158 -681.6541 -681.6336 -532.1021 -532.0254 -531.2462 -531.2177 -531.2127 -530.7225 -192.2187 -35.7485 -34.5291 -34.3328 -32.5479 -32.4151 -31.2094 -31.0991 -31.0088 -30.4434 -17.9116 -17.6635 -17.6398 -17.5797 -17.2403 -16.7310 -16.7056 -16.6952 -16.0773 -15.3383 -15.2310 -13.9456 -13.7597 -13.3194 -13.1064 -13.0446 -12.9024 -12.7902 -12.6294 -12.2458 -12.1482 -11.6384 -11.4144 -11.0468 -11.0366 -10.9857 -10.5204 2.8729 3.2087 3.9784 4.1905 4.7820 5.3499 5.6674 6.0017 6.0750 7.7493 7.7854 8.1869 8.3918 9.3230 9.5752 9.6960 10.3349 12.5446 12.6321 13.3305 14.8063 20.4077 21.5794 21.7049 21.7823 22.8932 23.2215 23.3560 23.9880 24.4342 24.9493 25.4143 25.9483 26.0355 26.0701 26.6887 26.8875 27.6063 27.8202 28.1983 28.7128 29.7282 30.0098 30.3282 30.7525 31.2571 31.4680 31.6796 31.8985 31.9517 32.0734 32.2281 32.9525 33.1132 33.7127 33.8561 34.0391 34.6483 35.1615 35.7654 36.1466 36.3600 37.0588 37.5571 37.8264 39.1424 40.2426 41.1323 42.3499 44.9226 45.7064 45.8795 46.2142 46.3871 46.5030 46.6024 47.2072 47.2565 47.3294 47.5981 47.6505 47.6809 48.1435 48.3189 48.5604 48.6763 48.9615 49.0841 49.2261 49.5284 49.6885 50.0857 51.2394 52.0575 52.3177 52.7503 53.8270 56.6424 62.1078 64.6839 64.7276 64.8534 65.5917 65.9380 67.9277 68.1461 70.2663 70.6731 71.9460 72.1821 72.3548 73.0129 76.3913 76.9711 78.2968 80.1337 82.8280 87.4941 88.7019 88.9179 270.4968 687.5331 687.9267 691.4832 694.1332 697.0902 697.4131 889.7786 890.7502 898.8698 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 0.710680 -0.397009 -0.405120 -0.418973 -0.772896 0.520262 0.543970 0.491888 0.489939 0.486677 -0.858846 0.515647 -0.870796 0.519780 0.520537 0.518643 -0.852943 0.492639 -0.854494 0.490687 -0.858489 0.490708 0.497507 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 9.3970 9.4051 9.4190 8.7729 0.4797 0.4560 0.5081 0.5101 0.5133 8.8588 0.4844 8.8708 0.4802 0.4795 0.4814 8.8529 0.5074 8.8545 0.5093 8.8585 0.5093 0.5025 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 -0.3970 -0.4051 -0.4190 -0.7729 0.5203 0.5440 0.4919 0.4899 0.4867 -0.8588 0.5156 -0.8708 0.5198 0.5205 0.5186 -0.8529 0.4926 -0.8545 0.4907 -0.8585 0.4907 0.4975 3.6473 1.0048 0.9995 0.9880 1.8769 0.7512 0.7178 0.7433 0.7491 0.7627 1.7482 0.7237 1.7393 0.7527 0.7505 0.7540 1.7359 0.7428 1.7326 0.7471 1.7303 0.7448 0.7342 3.6473 1.0048 0.9995 0.9880 1.8769 0.7512 0.7178 0.7433 0.7491 0.7627 1.7482 0.7237 1.7393 0.7527 0.7505 0.7540 1.7359 0.7428 1.7326 0.7471 1.7303 0.7448 0.7342 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9618 0.9254 0.8231 0.8518 0.1172 0.2600 0.7243 0.6309 0.4509 0.7438 0.7394 0.7224 0.7212 0.5216 0.5183 0.5219 0.2340 0.2288 0.2331 0.7431 0.7404 0.7452 0 1 0 2 0 3 0 4 3 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 -0.007882421 -782.101346187301 -0.28959 -0.08091 -0.37050 4.95030 -5.24570 -0.29541 -4.04546 3.44596 -0.59950 0.76416 1.94234 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:.1598,-.7975,.5539;-.7861,-.9106,1.5678;-.3874,-1.2616,-.65;.5233,.5656,.3841;1.3893,-1.5163,.9008;-.791,1.7001,.2225;2.3206,-1.6824,-.088;4.0335,.8918,-1.6877;-2.4037,1.0332,2.7423;-2.2111,-.1681,-1.5184;3.0654,-1.779,-.8612;2.7444,-2.4293,-1.5042;-1.676,2.1187,.1317;-2.134,2.0288,1.0645;3.1495,-.869,-1.3523;-2.194,1.5106,-.535;-2.7385,1.8663,2.388;-3.6861,1.7218,2.2756;3.2548,.4362,-2.0299;2.5082,.9721,-1.7345;-2.8386,.5651,-1.4657;-3.609,.1925,-1.0193;1.2156,-2.382,1.2916; 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 669.5298204363 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 1.965e-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 0.010 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:.1598,-.7975,.5539;-.7861,-.9106,1.5678;-.3874,-1.2616,-.65;.5233,.5656,.3841;1.3893,-1.5163,.9008;-.791,1.7001,.2225;2.3206,-1.6824,-.088;4.0335,.8918,-1.6877;-2.4037,1.0332,2.7423;-2.2111,-.1681,-1.5184;3.0654,-1.779,-.8612;2.7444,-2.4293,-1.5042;-1.676,2.1187,.1317;-2.134,2.0288,1.0645;3.1495,-.869,-1.3523;-2.194,1.5106,-.535;-2.7385,1.8663,2.388;-3.6861,1.7218,2.2756;3.2548,.4362,-2.0299;2.5082,.9721,-1.7345;-2.8386,.5651,-1.4657;-3.609,.1925,-1.0193;1.2156,-2.382,1.2916; 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 1627 GEPOL Volume 1058.9073 GEPOL Surface-area 803.9481 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16390987 669.52982044 -1451.69373030 -2403.77365211 952.07992181 -0.15054398 -1559.38583381 777.22192395 2.00635853 45.999924292855 45.999924292855 91.999848585710 -49.259493715855 -4.186843535614 -53.446337251469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0208 -681.6482 -681.6331 -532.0928 -532.0300 -531.2447 -531.2146 -531.2086 -530.7164 -192.2173 -35.7487 -34.5307 -34.3300 -32.5389 -32.4172 -31.2035 -31.0998 -31.0024 -30.4377 -17.9090 -17.6589 -17.6351 -17.5801 -17.2340 -16.7276 -16.7063 -16.6884 -16.0753 -15.3368 -15.2315 -13.9432 -13.7581 -13.3183 -13.1061 -13.0426 -12.9012 -12.7892 -12.6301 -12.2453 -12.1476 -11.6371 -11.4121 -11.0463 -11.0341 -10.9826 -10.5157 2.8706 3.2078 3.9753 4.1893 4.7807 5.3500 5.6640 6.0011 6.0753 7.7458 7.7909 8.1838 8.3922 9.3231 9.5724 9.6951 10.3285 12.5456 12.6334 13.3287 14.8070 20.4110 21.5827 21.7069 21.7801 22.8906 23.2226 23.3593 23.9848 24.4282 24.9480 25.4175 25.9472 26.0325 26.0675 26.6903 26.8857 27.6102 27.8187 28.1949 28.7138 29.7284 29.9980 30.3288 30.7461 31.2567 31.4655 31.6807 31.9013 31.9498 32.0763 32.2318 32.9520 33.1198 33.7116 33.8563 34.0410 34.6527 35.1651 35.7787 36.1563 36.3609 37.0790 37.5592 37.8373 39.1453 40.2326 41.1199 42.3436 44.9237 45.7090 45.8844 46.2189 46.3850 46.5029 46.6072 47.2073 47.2623 47.3347 47.6022 47.6522 47.6790 48.1427 48.3197 48.5603 48.6792 48.9604 49.0825 49.2232 49.5169 49.6912 50.0774 51.2345 52.0524 52.3161 52.7478 53.8274 56.6438 62.1142 64.6807 64.7169 64.8404 65.5943 65.9457 67.9199 68.1311 70.2777 70.6762 71.9397 72.1792 72.3456 73.0107 76.3861 76.9655 78.2858 80.1108 82.8324 87.4905 88.7016 88.9211 270.4987 687.5321 687.9275 691.4799 694.1347 697.0986 697.4000 889.7807 890.7523 898.8683 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 0.710608 -0.397070 -0.405066 -0.418998 -0.772969 0.520291 0.543858 0.491924 0.489933 0.486673 -0.858652 0.515731 -0.870801 0.519721 0.520599 0.518595 -0.852939 0.492651 -0.854459 0.490698 -0.858398 0.490631 0.497439 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 4.2894 9.3971 9.4051 9.4190 8.7730 0.4797 0.4561 0.5081 0.5101 0.5133 8.8587 0.4843 8.8708 0.4803 0.4794 0.4814 8.8529 0.5073 8.8545 0.5093 8.8584 0.5094 0.5026 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 0.7106 -0.3971 -0.4051 -0.4190 -0.7730 0.5203 0.5439 0.4919 0.4899 0.4867 -0.8587 0.5157 -0.8708 0.5197 0.5206 0.5186 -0.8529 0.4927 -0.8545 0.4907 -0.8584 0.4906 0.4974 3.6474 1.0047 0.9994 0.9881 1.8768 0.7512 0.7180 0.7433 0.7492 0.7625 1.7486 0.7236 1.7393 0.7528 0.7504 0.7541 1.7360 0.7427 1.7327 0.7471 1.7303 0.7449 0.7342 3.6474 1.0047 0.9994 0.9881 1.8768 0.7512 0.7180 0.7433 0.7492 0.7625 1.7486 0.7236 1.7393 0.7528 0.7504 0.7541 1.7360 0.7427 1.7327 0.7471 1.7303 0.7449 0.7342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9616 0.9260 0.8227 0.8521 0.1175 0.2596 0.7244 0.6306 0.4516 0.7438 0.7393 0.7228 0.7211 0.5214 0.5183 0.5222 0.2341 0.2290 0.2329 0.7431 0.7404 0.7453 0 1 0 2 0 3 0 4 3 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 -0.007883585 -782.101276551810 -0.28595 -0.07841 -0.36436 4.95308 -5.24945 -0.29637 -4.05421 3.45118 -0.60303 0.76435 1.94283 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:.1589,-.799,.5572;-.7867,-.9111,1.5716;-.3894,-1.2627,-.6461;.5226,.5643,.387;1.3882,-1.5177,.9041;-.787,1.6966,.2166;2.319,-1.6802,-.0886;4.0269,.8958,-1.6874;-2.3953,1.0274,2.7382;-2.22,-.1665,-1.5265;3.0669,-1.7767,-.8575;2.7489,-2.4279,-1.5013;-1.672,2.1174,.1276;-2.128,2.0267,1.0617;3.1516,-.8663,-1.3485;-2.1935,1.5116,-.5385;-2.7285,1.8626,2.3863;-3.677,1.7214,2.2757;3.2482,.438,-2.0271;2.5011,.9723,-1.7301;-2.8456,.5685,-1.4696;-3.6154,.197,-1.021;1.215,-2.3844,1.2928; 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 669.5916709815 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 1.959e-02 Time for diagonalization 0.008 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 0.022 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:.1589,-.799,.5572;-.7867,-.9111,1.5716;-.3894,-1.2627,-.6461;.5226,.5643,.387;1.3882,-1.5177,.9041;-.787,1.6966,.2166;2.319,-1.6802,-.0886;4.0269,.8958,-1.6874;-2.3953,1.0274,2.7382;-2.22,-.1665,-1.5265;3.0669,-1.7767,-.8575;2.7489,-2.4279,-1.5013;-1.672,2.1174,.1276;-2.128,2.0267,1.0617;3.1516,-.8663,-1.3485;-2.1935,1.5116,-.5385;-2.7285,1.8626,2.3863;-3.677,1.7214,2.2757;3.2482,.438,-2.0271;2.5011,.9723,-1.7301;-2.8456,.5685,-1.4696;-3.6154,.197,-1.021;1.215,-2.3844,1.2928; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1629 GEPOL Volume 1059.0058 GEPOL Surface-area 803.6161 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16393542 669.59167098 -1451.75560640 -2403.90228966 952.14668326 -0.15059703 -1559.38173442 777.21779900 2.00636390 45.999921260365 45.999921260365 91.999842520729 -49.258845684201 -4.186782628575 -53.445628312776 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 -682.0234 -681.6450 -681.6320 -532.0981 -532.0336 -531.2469 -531.2175 -531.2141 -530.7137 -192.2163 -35.7492 -34.5317 -34.3278 -32.5331 -32.4211 -31.2002 -31.1014 -30.9993 -30.4337 -17.9089 -17.6563 -17.6329 -17.5825 -17.2304 -16.7266 -16.7084 -16.6847 -16.0742 -15.3356 -15.2318 -13.9432 -13.7572 -13.3188 -13.1067 -13.0428 -12.9014 -12.7865 -12.6300 -12.2449 -12.1474 -11.6362 -11.4105 -11.0475 -11.0341 -10.9825 -10.5148 2.8670 3.2060 3.9694 4.1881 4.7789 5.3499 5.6600 5.9976 6.0750 7.7409 7.8002 8.1768 8.3867 9.3181 9.5633 9.6859 10.3408 12.5431 12.6338 13.3309 14.8056 20.4157 21.5777 21.7062 21.7943 22.8872 23.2198 23.3592 23.9795 24.4175 24.9439 25.4255 25.9445 26.0256 26.0615 26.6862 26.8842 27.6063 27.8112 28.1875 28.7093 29.7226 29.9825 30.3255 30.7365 31.2522 31.4612 31.6839 31.8966 31.9492 32.0762 32.2277 32.9542 33.1275 33.7092 33.8605 34.0372 34.6574 35.1665 35.7995 36.1815 36.3630 37.1072 37.5658 37.8614 39.1443 40.2070 41.0903 42.3276 44.9224 45.7152 45.8867 46.2256 46.3820 46.4945 46.6147 47.2080 47.2647 47.3393 47.6037 47.6523 47.6765 48.1408 48.3166 48.5586 48.6807 48.9602 49.0817 49.2210 49.5130 49.6929 50.0685 51.2332 52.0500 52.3068 52.7423 53.8218 56.6412 62.1273 64.6777 64.7081 64.8151 65.5925 65.9468 67.9087 68.1262 70.3003 70.6971 71.9313 72.1768 72.3317 73.0113 76.3830 76.9603 78.2611 80.0832 82.8310 87.4782 88.7087 88.9234 270.4975 687.5182 687.9347 691.4597 694.1226 697.0917 697.4102 889.7845 890.7597 898.8646 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 0.710445 -0.397126 -0.404971 -0.419085 -0.772993 0.520385 0.543876 0.491988 0.489953 0.486632 -0.858516 0.515834 -0.870968 0.519724 0.520641 0.518531 -0.852984 0.492642 -0.854421 0.490741 -0.858277 0.490605 0.497344 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 4.2896 9.3971 9.4050 9.4191 8.7730 0.4796 0.4561 0.5080 0.5100 0.5134 8.8585 0.4842 8.8710 0.4803 0.4794 0.4815 8.8530 0.5074 8.8544 0.5093 8.8583 0.5094 0.5027 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 0.7104 -0.3971 -0.4050 -0.4191 -0.7730 0.5204 0.5439 0.4920 0.4900 0.4866 -0.8585 0.5158 -0.8710 0.5197 0.5206 0.5185 -0.8530 0.4926 -0.8544 0.4907 -0.8583 0.4906 0.4973 3.6476 1.0047 0.9994 0.9881 1.8768 0.7511 0.7181 0.7432 0.7494 0.7623 1.7488 0.7235 1.7392 0.7527 0.7504 0.7542 1.7359 0.7428 1.7328 0.7472 1.7304 0.7449 0.7343 3.6476 1.0047 0.9994 0.9881 1.8768 0.7511 0.7181 0.7432 0.7494 0.7623 1.7488 0.7235 1.7392 0.7527 0.7504 0.7542 1.7359 0.7428 1.7328 0.7472 1.7304 0.7449 0.7343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9613 0.9269 0.8219 0.8525 0.1181 0.2590 0.7245 0.6300 0.4522 0.7437 0.7391 0.7235 0.7210 0.5211 0.5181 0.5226 0.2342 0.2292 0.2325 0.7430 0.7403 0.7453 0 1 0 2 0 3 0 4 3 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 -0.007884403 -782.101310393713 -0.27661 -0.07889 -0.35550 4.96259 -5.25730 -0.29471 -4.09129 3.46654 -0.62474 0.77688 1.97467 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:.1589,-.7996,.5572;-.7867,-.912,1.5717;-.3892,-1.263,-.6463;.5225,.5637,.3876;1.3884,-1.518,.904;-.7869,1.6953,.2165;2.3212,-1.6813,-.0867;4.0267,.8958,-1.6857;-2.3943,1.0297,2.7394;-2.2196,-.167,-1.5263;3.0662,-1.7759,-.8587;2.7477,-2.4285,-1.5007;-1.6715,2.1166,.1276;-2.127,2.0273,1.0619;3.1468,-.8657,-1.3509;-2.1939,1.5107,-.5376;-2.7288,1.8636,2.3862;-3.6768,1.7204,2.2746;3.248,.4393,-2.0269;2.501,.9739,-1.7304;-2.8443,.5685,-1.4702;-3.6153,.1976,-1.0233;1.2157,-2.3843,1.2938; 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 669.6111503897 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1589,-.7996,.5572;-.7867,-.912,1.5717;-.3892,-1.263,-.6463;.5225,.5637,.3876;1.3884,-1.518,.904;-.7869,1.6953,.2165;2.3212,-1.6813,-.0867;4.0267,.8958,-1.6857;-2.3943,1.0297,2.7394;-2.2196,-.167,-1.5263;3.0662,-1.7759,-.8587;2.7477,-2.4285,-1.5007;-1.6715,2.1166,.1276;-2.127,2.0273,1.0619;3.1468,-.8657,-1.3509;-2.1939,1.5107,-.5376;-2.7288,1.8636,2.3862;-3.6768,1.7204,2.2746;3.248,.4393,-2.0269;2.501,.9739,-1.7304;-2.8443,.5685,-1.4702;-3.6153,.1976,-1.0233;1.2157,-2.3843,1.2938; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1629 GEPOL Volume 1058.9924 GEPOL Surface-area 803.7495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16404043 669.61115039 -1451.77519082 -2403.94167627 952.16648545 -0.15057932 -1559.38540564 777.22136522 2.00635942 45.999921272804 45.999921272804 91.999842545609 -49.258918173615 -4.186803401752 -53.445721575367 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 -682.0187 -681.6508 -681.6290 -532.1034 -532.0344 -531.2522 -531.2197 -531.2196 -530.7182 -192.2139 -35.7481 -34.5299 -34.3284 -32.5374 -32.4214 -31.2049 -31.1034 -31.0039 -30.4350 -17.9113 -17.6575 -17.6357 -17.5847 -17.2325 -16.7304 -16.7110 -16.6882 -16.0742 -15.3355 -15.2309 -13.9447 -13.7581 -13.3179 -13.1071 -13.0445 -12.9028 -12.7884 -12.6305 -12.2444 -12.1465 -11.6361 -11.4114 -11.0496 -11.0364 -10.9858 -10.5142 2.8677 3.2068 3.9693 4.1877 4.7799 5.3510 5.6603 5.9988 6.0759 7.7414 7.7968 8.1769 8.3879 9.3210 9.5707 9.6876 10.3270 12.5421 12.6375 13.3301 14.8049 20.4113 21.5820 21.7079 21.7829 22.8866 23.2192 23.3595 23.9799 24.4179 24.9429 25.4235 25.9448 26.0268 26.0625 26.6868 26.8821 27.6075 27.8119 28.1861 28.7107 29.7258 29.9840 30.3278 30.7370 31.2571 31.4595 31.6811 31.8967 31.9451 32.0745 32.2277 32.9524 33.1302 33.7105 33.8605 34.0382 34.6584 35.1648 35.7970 36.1693 36.3601 37.1027 37.5659 37.8534 39.1479 40.2159 41.0928 42.3328 44.9196 45.7124 45.8855 46.2199 46.3805 46.4974 46.6124 47.2063 47.2632 47.3348 47.6016 47.6518 47.6748 48.1381 48.3151 48.5582 48.6786 48.9584 49.0801 49.2203 49.5133 49.6915 50.0716 51.2300 52.0452 52.3081 52.7423 53.8235 56.6438 62.1278 64.6776 64.7094 64.8209 65.5917 65.9393 67.9144 68.1322 70.3067 70.6962 71.9346 72.1777 72.3380 73.0194 76.3851 76.9748 78.2630 80.0882 82.8339 87.4808 88.7078 88.9223 270.5015 687.5168 687.9279 691.4570 694.1310 697.0888 697.3951 889.7846 890.7560 898.8622 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 0.710478 -0.397181 -0.404907 -0.419186 -0.772939 0.520436 0.543748 0.492030 0.489942 0.486514 -0.858481 0.515857 -0.871068 0.519744 0.520744 0.518505 -0.853046 0.492689 -0.854428 0.490797 -0.858172 0.490622 0.497299 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 4.2895 9.3972 9.4049 9.4192 8.7729 0.4796 0.4563 0.5080 0.5101 0.5135 8.8585 0.4841 8.8711 0.4803 0.4793 0.4815 8.8530 0.5073 8.8544 0.5092 8.8582 0.5094 0.5027 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 0.7105 -0.3972 -0.4049 -0.4192 -0.7729 0.5204 0.5437 0.4920 0.4899 0.4865 -0.8585 0.5159 -0.8711 0.5197 0.5207 0.5185 -0.8530 0.4927 -0.8544 0.4908 -0.8582 0.4906 0.4973 3.6475 1.0046 0.9995 0.9879 1.8768 0.7511 0.7183 0.7432 0.7494 0.7623 1.7489 0.7235 1.7391 0.7527 0.7502 0.7542 1.7358 0.7427 1.7328 0.7471 1.7305 0.7449 0.7343 3.6475 1.0046 0.9995 0.9879 1.8768 0.7511 0.7183 0.7432 0.7494 0.7623 1.7489 0.7235 1.7391 0.7527 0.7502 0.7542 1.7358 0.7427 1.7328 0.7471 1.7305 0.7449 0.7343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9612 0.9272 0.8215 0.8527 0.1183 0.2589 0.7245 0.6297 0.4525 0.7436 0.7391 0.7237 0.7210 0.5208 0.5182 0.5227 0.2341 0.2293 0.2325 0.7430 0.7402 0.7453 0 1 0 2 0 3 0 4 3 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 -0.007884279 -782.101424836076 -0.27816 -0.07857 -0.35673 4.96537 -5.26257 -0.29721 -4.08930 3.46818 -0.62112 0.77549 1.97113 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:.1585,-.8012,.5587;-.7874,-.9124,1.5731;-.3891,-1.266,-.6443;.522,.5622,.3874;1.388,-1.5189,.9063;-.785,1.691,.2128;2.3236,-1.6819,-.0837;4.0216,.9002,-1.6855;-2.387,1.0291,2.737;-2.2257,-.1661,-1.5307;3.0666,-1.7746,-.8571;2.7473,-2.4259,-1.4998;-1.6685,2.1146,.1249;-2.1231,2.0259,1.0598;3.1466,-.8631,-1.3476;-2.193,1.5108,-.5397;-2.723,1.8626,2.3849;-3.6709,1.7181,2.2747;3.2434,.441,-2.0244;2.4954,.9738,-1.7268;-2.8477,.5713,-1.473;-3.619,.2024,-1.025;1.2152,-2.3857,1.2947; 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 669.6992884035 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 1.971e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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:.1585,-.8012,.5587;-.7874,-.9124,1.5731;-.3891,-1.266,-.6443;.522,.5622,.3874;1.388,-1.5189,.9063;-.785,1.691,.2128;2.3236,-1.6819,-.0837;4.0216,.9002,-1.6855;-2.387,1.0291,2.737;-2.2257,-.1661,-1.5307;3.0666,-1.7746,-.8571;2.7473,-2.4259,-1.4998;-1.6685,2.1146,.1249;-2.1231,2.0259,1.0598;3.1466,-.8631,-1.3476;-2.193,1.5108,-.5397;-2.723,1.8626,2.3849;-3.6709,1.7181,2.2747;3.2434,.441,-2.0244;2.4954,.9738,-1.7268;-2.8477,.5713,-1.473;-3.619,.2024,-1.025;1.2152,-2.3857,1.2947; 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 1628 GEPOL Volume 1058.9632 GEPOL Surface-area 803.5515 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16395579 669.69928840 -1451.86324420 -2404.11191138 952.24866719 -0.15061082 -1559.38616989 777.22221410 2.00635821 45.999920168359 45.999920168359 91.999840336718 -49.259283075797 -4.186822555128 -53.446105630925 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 -682.0288 -681.6365 -681.6334 -532.0994 -532.0398 -531.2479 -531.2191 -531.2128 -530.7068 -192.2151 -35.7490 -34.5330 -34.3252 -32.5380 -32.4245 -31.2051 -31.1043 -31.0040 -30.4303 -17.9138 -17.6579 -17.6367 -17.5877 -17.2303 -16.7307 -16.7123 -16.6872 -16.0729 -15.3338 -15.2323 -13.9450 -13.7579 -13.3161 -13.1079 -13.0449 -12.9035 -12.7879 -12.6307 -12.2448 -12.1468 -11.6353 -11.4091 -11.0503 -11.0360 -10.9841 -10.5088 2.8675 3.2075 3.9686 4.1883 4.7811 5.3541 5.6596 6.0004 6.0803 7.7390 7.8012 8.1783 8.3901 9.3225 9.5758 9.6898 10.3194 12.5414 12.6410 13.3288 14.8036 20.4066 21.5791 21.7046 21.7792 22.8861 23.2187 23.3612 23.9804 24.4119 24.9423 25.4272 25.9475 26.0287 26.0609 26.6883 26.8830 27.6114 27.8087 28.1851 28.7148 29.7257 29.9754 30.3283 30.7322 31.2608 31.4593 31.6834 31.8968 31.9504 32.0743 32.2310 32.9535 33.1378 33.7092 33.8654 34.0412 34.6654 35.1694 35.8127 36.1744 36.3595 37.1206 37.5688 37.8645 39.1535 40.2022 41.0811 42.3287 44.9212 45.7108 45.8831 46.2186 46.3769 46.4963 46.6146 47.2066 47.2639 47.3368 47.6013 47.6519 47.6732 48.1404 48.3165 48.5570 48.6790 48.9572 49.0836 49.2191 49.5060 49.6941 50.0652 51.2261 52.0436 52.3089 52.7438 53.8241 56.6455 62.1346 64.6806 64.7118 64.8165 65.5918 65.9500 67.9098 68.1178 70.3422 70.7079 71.9409 72.1794 72.3443 73.0243 76.3902 77.0061 78.2652 80.0762 82.8414 87.4807 88.7024 88.9232 270.5013 687.5222 687.9308 691.4578 694.1390 697.0976 697.3794 889.7858 890.7564 898.8603 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 0.710348 -0.397229 -0.404824 -0.419308 -0.772835 0.520463 0.543617 0.492072 0.489863 0.486473 -0.858342 0.515918 -0.871143 0.519745 0.520854 0.518441 -0.853004 0.492689 -0.854384 0.490809 -0.858035 0.490602 0.497208 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 9.3972 9.4048 9.4193 8.7728 0.4795 0.4564 0.5079 0.5101 0.5135 8.8583 0.4841 8.8711 0.4803 0.4791 0.4816 8.8530 0.5073 8.8544 0.5092 8.8580 0.5094 0.5028 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 -0.3972 -0.4048 -0.4193 -0.7728 0.5205 0.5436 0.4921 0.4899 0.4865 -0.8583 0.5159 -0.8711 0.5197 0.5209 0.5184 -0.8530 0.4927 -0.8544 0.4908 -0.8580 0.4906 0.4972 3.6476 1.0045 0.9995 0.9878 1.8770 0.7511 0.7186 0.7431 0.7495 0.7622 1.7491 0.7235 1.7390 0.7527 0.7501 0.7543 1.7359 0.7427 1.7329 0.7471 1.7305 0.7449 0.7344 3.6476 1.0045 0.9995 0.9878 1.8770 0.7511 0.7186 0.7431 0.7495 0.7622 1.7491 0.7235 1.7390 0.7527 0.7501 0.7543 1.7359 0.7427 1.7329 0.7471 1.7305 0.7449 0.7344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9609 0.9279 0.8207 0.8531 0.1188 0.2586 0.7246 0.6292 0.4532 0.7436 0.7390 0.7242 0.7209 0.5205 0.5181 0.5230 0.2342 0.2295 0.2322 0.7430 0.7401 0.7453 0 1 0 2 0 3 0 4 3 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 -0.007886220 -782.101354327642 -0.27577 -0.07798 -0.35375 4.97911 -5.27266 -0.29355 -4.10083 3.47344 -0.62739 0.77777 1.97694 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:.1582,-.8027,.5603;-.7877,-.9141,1.5746;-.3896,-1.2673,-.6426;.5214,.561,.389;1.3877,-1.52,.9078;-.7835,1.6885,.2108;2.3215,-1.6804,-.085;4.0187,.9016,-1.6833;-2.3832,1.0292,2.7358;-2.2281,-.1655,-1.5331;3.0666,-1.7725,-.8559;2.7508,-2.4264,-1.4979;-1.6667,2.1133,.1234;-2.1206,2.0259,1.0588;3.1444,-.8616,-1.3483;-2.1924,1.5101,-.5406;-2.7198,1.8629,2.3843;-3.6677,1.7181,2.2748;3.241,.4427,-2.0236;2.4926,.9749,-1.7261;-2.8494,.5725,-1.4749;-3.621,.2042,-1.0269;1.2154,-2.3874,1.295; 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 669.7203681516 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 0.005 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 0.022 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:.1582,-.8027,.5603;-.7877,-.9141,1.5746;-.3896,-1.2673,-.6426;.5214,.561,.389;1.3877,-1.52,.9078;-.7835,1.6885,.2108;2.3215,-1.6804,-.085;4.0187,.9016,-1.6833;-2.3832,1.0292,2.7358;-2.2281,-.1655,-1.5331;3.0666,-1.7725,-.8559;2.7508,-2.4264,-1.4979;-1.6667,2.1133,.1234;-2.1206,2.0259,1.0588;3.1444,-.8616,-1.3483;-2.1924,1.5101,-.5406;-2.7198,1.8629,2.3843;-3.6677,1.7181,2.2748;3.241,.4427,-2.0236;2.4926,.9749,-1.7261;-2.8494,.5725,-1.4749;-3.621,.2042,-1.0269;1.2154,-2.3874,1.295; 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 1628 GEPOL Volume 1059.0081 GEPOL Surface-area 803.5046 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16396638 669.72036815 -1451.88433453 -2404.15248349 952.26814895 -0.15068298 -1559.38607094 777.22210455 2.00635837 45.999919553367 45.999919553367 91.999839106733 -49.259279930623 -4.186827547095 -53.446107477718 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 -682.0233 -681.6477 -681.6291 -532.0958 -532.0306 -531.2477 -531.2230 -531.2151 -530.7142 -192.2147 -35.7492 -34.5324 -34.3267 -32.5352 -32.4233 -31.2043 -31.1065 -31.0034 -30.4321 -17.9139 -17.6570 -17.6361 -17.5865 -17.2291 -16.7295 -16.7142 -16.6867 -16.0736 -15.3347 -15.2320 -13.9434 -13.7560 -13.3176 -13.1082 -13.0454 -12.9043 -12.7870 -12.6304 -12.2448 -12.1469 -11.6358 -11.4102 -11.0514 -11.0352 -10.9846 -10.5117 2.8671 3.2073 3.9668 4.1874 4.7809 5.3555 5.6584 5.9996 6.0814 7.7379 7.8052 8.1736 8.3916 9.3224 9.5758 9.6906 10.3299 12.5401 12.6408 13.3294 14.8039 20.4044 21.5812 21.7070 21.7882 22.8841 23.2175 23.3617 23.9766 24.4089 24.9411 25.4284 25.9474 26.0276 26.0589 26.6867 26.8816 27.6094 27.8046 28.1819 28.7120 29.7245 29.9670 30.3266 30.7286 31.2557 31.4590 31.6856 31.8961 31.9456 32.0762 32.2305 32.9543 33.1408 33.7078 33.8666 34.0395 34.6694 35.1677 35.8163 36.1875 36.3614 37.1268 37.5724 37.8733 39.1591 40.1919 41.0665 42.3261 44.9206 45.7129 45.8840 46.2231 46.3790 46.4933 46.6190 47.2049 47.2653 47.3375 47.6022 47.6532 47.6717 48.1391 48.3165 48.5580 48.6795 48.9579 49.0821 49.2178 49.5068 49.6950 50.0655 51.2253 52.0425 52.3082 52.7432 53.8258 56.6460 62.1413 64.6764 64.7078 64.8117 65.5888 65.9507 67.9051 68.1354 70.3604 70.7240 71.9395 72.1771 72.3426 73.0263 76.3884 77.0171 78.2617 80.0705 82.8405 87.4748 88.7063 88.9238 270.4998 687.5210 687.9345 691.4537 694.1350 697.1026 697.4003 889.7864 890.7621 898.8589 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 0.710250 -0.397203 -0.404780 -0.419408 -0.772802 0.520506 0.543641 0.492129 0.489854 0.486407 -0.858290 0.515911 -0.871242 0.519713 0.520882 0.518414 -0.853013 0.492673 -0.854373 0.490861 -0.857930 0.490601 0.497201 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 4.2898 9.3972 9.4048 9.4194 8.7728 0.4795 0.4564 0.5079 0.5101 0.5136 8.8583 0.4841 8.8712 0.4803 0.4791 0.4816 8.8530 0.5073 8.8544 0.5091 8.8579 0.5094 0.5028 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 0.7102 -0.3972 -0.4048 -0.4194 -0.7728 0.5205 0.5436 0.4921 0.4899 0.4864 -0.8583 0.5159 -0.8712 0.5197 0.5209 0.5184 -0.8530 0.4927 -0.8544 0.4909 -0.8579 0.4906 0.4972 3.6477 1.0046 0.9994 0.9877 1.8770 0.7511 0.7186 0.7431 0.7495 0.7621 1.7492 0.7235 1.7389 0.7527 0.7500 0.7544 1.7359 0.7427 1.7330 0.7471 1.7306 0.7449 0.7344 3.6477 1.0046 0.9994 0.9877 1.8770 0.7511 0.7186 0.7431 0.7495 0.7621 1.7492 0.7235 1.7389 0.7527 0.7500 0.7544 1.7359 0.7427 1.7330 0.7471 1.7306 0.7449 0.7344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9609 0.9283 0.8201 0.8534 0.1192 0.2583 0.7246 0.6289 0.4534 0.7435 0.7390 0.7245 0.7209 0.5202 0.5182 0.5232 0.2342 0.2297 0.2321 0.7430 0.7401 0.7453 0 1 0 2 0 3 0 4 3 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 -0.007886203 -782.101364348232 -0.27226 -0.07837 -0.35063 4.98891 -5.28338 -0.29447 -4.11709 3.48131 -0.63578 0.78350 1.99150 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:.1582,-.8027,.5603;-.7877,-.9141,1.5746;-.3896,-1.2673,-.6426;.5214,.561,.389;1.3877,-1.52,.9078;-.7835,1.6885,.2108;2.3215,-1.6804,-.085;4.0187,.9016,-1.6833;-2.3832,1.0292,2.7358;-2.2281,-.1655,-1.5331;3.0666,-1.7725,-.8559;2.7508,-2.4264,-1.4979;-1.6667,2.1133,.1234;-2.1206,2.0259,1.0588;3.1444,-.8616,-1.3483;-2.1924,1.5101,-.5406;-2.7198,1.8629,2.3843;-3.6677,1.7181,2.2748;3.241,.4427,-2.0236;2.4926,.9749,-1.7261;-2.8494,.5725,-1.4749;-3.621,.2042,-1.0269;1.2154,-2.3874,1.295; 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 669.7203681516 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1582,-.8027,.5603;-.7877,-.9141,1.5746;-.3896,-1.2673,-.6426;.5214,.561,.389;1.3877,-1.52,.9078;-.7835,1.6885,.2108;2.3215,-1.6804,-.085;4.0187,.9016,-1.6833;-2.3832,1.0292,2.7358;-2.2281,-.1655,-1.5331;3.0666,-1.7725,-.8559;2.7508,-2.4264,-1.4979;-1.6667,2.1133,.1234;-2.1206,2.0259,1.0588;3.1444,-.8616,-1.3483;-2.1924,1.5101,-.5406;-2.7198,1.8629,2.3843;-3.6677,1.7181,2.2748;3.241,.4427,-2.0236;2.4926,.9749,-1.7261;-2.8494,.5725,-1.4749;-3.621,.2042,-1.0269;1.2154,-2.3874,1.295; 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 1628 GEPOL Volume 1059.0081 GEPOL Surface-area 803.5046 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16398827 669.72036815 -1451.88435642 -2404.15292843 952.26857201 -0.15067851 -1559.38638877 777.22240050 2.00635801 45.999919550756 45.999919550756 91.999839101513 -49.259250201309 -4.186826497503 -53.446076698813 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 -682.0281 -681.6394 -681.6316 -532.0981 -532.0413 -531.2491 -531.2198 -531.2148 -530.7082 -192.2134 -35.7491 -34.5331 -34.3251 -32.5358 -32.4262 -31.2045 -31.1058 -31.0036 -30.4303 -17.9140 -17.6583 -17.6368 -17.5888 -17.2290 -16.7298 -16.7136 -16.6865 -16.0727 -15.3338 -15.2321 -13.9438 -13.7564 -13.3170 -13.1085 -13.0457 -12.9044 -12.7873 -12.6313 -12.2446 -12.1469 -11.6351 -11.4094 -11.0511 -11.0356 -10.9846 -10.5101 2.8671 3.2072 3.9668 4.1875 4.7807 5.3554 5.6583 5.9998 6.0814 7.7380 7.8054 8.1733 8.3915 9.3223 9.5756 9.6904 10.3298 12.5408 12.6419 13.3300 14.8046 20.4043 21.5810 21.7066 21.7876 22.8837 23.2170 23.3616 23.9762 24.4089 24.9411 25.4291 25.9472 26.0276 26.0590 26.6864 26.8815 27.6095 27.8050 28.1817 28.7117 29.7246 29.9674 30.3266 30.7286 31.2558 31.4580 31.6851 31.8961 31.9455 32.0764 32.2304 32.9543 33.1407 33.7080 33.8668 34.0400 34.6697 35.1678 35.8161 36.1869 36.3614 37.1268 37.5724 37.8732 39.1591 40.1925 41.0674 42.3258 44.9208 45.7127 45.8840 46.2228 46.3771 46.4921 46.6188 47.2053 47.2650 47.3375 47.6021 47.6532 47.6720 48.1391 48.3164 48.5585 48.6797 48.9584 49.0819 49.2177 49.5066 49.6950 50.0650 51.2263 52.0428 52.3082 52.7431 53.8258 56.6468 62.1428 64.6768 64.7076 64.8118 65.5896 65.9513 67.9062 68.1334 70.3605 70.7245 71.9395 72.1775 72.3427 73.0272 76.3870 77.0167 78.2614 80.0696 82.8415 87.4757 88.7063 88.9249 270.5010 687.5202 687.9346 691.4532 694.1377 697.1009 697.3964 889.7862 890.7625 898.8597 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 0.710216 -0.397222 -0.404719 -0.419491 -0.772726 0.520548 0.543660 0.492137 0.489861 0.486351 -0.858366 0.515955 -0.871303 0.519704 0.520904 0.518398 -0.853024 0.492670 -0.854356 0.490879 -0.857863 0.490607 0.497179 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 4.2898 9.3972 9.4047 9.4195 8.7727 0.4795 0.4563 0.5079 0.5101 0.5136 8.8584 0.4840 8.8713 0.4803 0.4791 0.4816 8.8530 0.5073 8.8544 0.5091 8.8579 0.5094 0.5028 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 0.7102 -0.3972 -0.4047 -0.4195 -0.7727 0.5205 0.5437 0.4921 0.4899 0.4864 -0.8584 0.5160 -0.8713 0.5197 0.5209 0.5184 -0.8530 0.4927 -0.8544 0.4909 -0.8579 0.4906 0.4972 3.6478 1.0045 0.9995 0.9876 1.8771 0.7511 0.7186 0.7431 0.7495 0.7621 1.7491 0.7234 1.7388 0.7527 0.7500 0.7544 1.7359 0.7427 1.7330 0.7471 1.7307 0.7449 0.7344 3.6478 1.0045 0.9995 0.9876 1.8771 0.7511 0.7186 0.7431 0.7495 0.7621 1.7491 0.7234 1.7388 0.7527 0.7500 0.7544 1.7359 0.7427 1.7330 0.7471 1.7307 0.7449 0.7344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9609 0.9285 0.8199 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