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:.3747,-.2059,.4097;-.1185,1.0562,-.0372;-.5384,-.7199,1.3435;.4784,-1.0468,-.6865;1.6968,-.0356,.9991;-1.7028,1.2213,-.7195;2.7611,-.9044,.8174;2.8035,-1.2917,-2.1733;-3.0353,4.2219,-.677;-3.7711,-1.2644,.2412;3.6046,-1.5177,.597;3.4143,-2.4183,.8965;-2.676,1.284,-.8513;-2.9526,2.2327,-.5089;3.6881,-1.5422,-.4416;-3.0733,.5575,-.2177;-3.2662,3.5587,-.0144;-4.2195,3.6484,.1022;3.7159,-1.4653,-1.9067;3.9202,-2.3282,-2.283;-3.4768,-.4878,.7332;-2.6316,-.7482,1.1281;1.6867,.3564,1.8798; 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 647.8848218016 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 2.042e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3747,-.2059,.4097;-.1185,1.0562,-.0372;-.5384,-.7199,1.3435;.4784,-1.0468,-.6865;1.6968,-.0356,.9991;-1.7028,1.2213,-.7195;2.7611,-.9044,.8174;2.8035,-1.2917,-2.1733;-3.0353,4.2219,-.677;-3.7711,-1.2644,.2412;3.6046,-1.5177,.597;3.4143,-2.4183,.8965;-2.676,1.284,-.8513;-2.9526,2.2327,-.5089;3.6881,-1.5422,-.4416;-3.0733,.5575,-.2177;-3.2662,3.5587,-.0144;-4.2195,3.6484,.1022;3.7159,-1.4653,-1.9067;3.9202,-2.3282,-2.283;-3.4768,-.4878,.7332;-2.6316,-.7482,1.1281;1.6867,.3564,1.8798; 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 1054.1727 GEPOL Surface-area 792.4484 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16298148 647.88482180 -1430.04780328 -2362.07059842 932.02279515 -0.14392913 -1559.40269127 777.23970979 2.00633430 46.000018568542 46.000018568542 92.000037137083 -49.263401840048 -4.187736037305 -53.451137877353 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 -681.8890 -681.7451 -681.6301 -532.0892 -532.0022 -531.2473 -531.2201 -531.1715 -530.6237 -192.1916 -35.7304 -34.4427 -34.4115 -32.4920 -32.4476 -31.1967 -31.1179 -30.9607 -30.3742 -17.9366 -17.7154 -17.6529 -17.5012 -17.2637 -16.7304 -16.7097 -16.7027 -16.1211 -15.4119 -15.1694 -14.0306 -13.7844 -13.2563 -13.0660 -12.9225 -12.9171 -12.8034 -12.4226 -12.2558 -12.0410 -11.6482 -11.4154 -11.2049 -11.0157 -10.8886 -10.4946 3.0710 3.2939 3.8527 4.3075 4.7379 5.4518 5.7431 5.9622 6.0438 7.3813 7.9753 8.1078 8.4158 9.0991 9.6755 9.9141 10.1902 12.2929 12.7350 13.5375 14.8375 20.2716 21.1574 21.7121 22.3732 22.6660 22.9570 23.8678 24.3370 24.7398 24.8966 25.0913 25.5908 25.8457 26.0262 26.2911 26.4370 27.5180 28.2104 28.3646 28.8942 29.2667 30.1275 30.4633 30.9476 31.1978 31.3029 31.7157 31.9362 32.0824 32.1818 32.4000 32.5877 33.2125 33.4524 34.2644 34.3204 34.4933 35.0513 35.2670 35.9560 36.4349 36.9896 37.3885 37.8103 39.0477 40.8198 41.0455 42.7626 44.8162 45.5123 46.0533 46.2487 46.4187 46.4616 46.7669 47.0290 47.3013 47.4476 47.5503 47.6377 47.7025 48.0322 48.4606 48.7355 48.7781 48.9252 49.0880 49.3246 49.5502 49.6834 50.2042 51.4045 51.5957 52.5165 52.6601 53.3524 56.0256 62.1548 64.7200 64.7943 65.1329 65.5364 66.1798 67.1314 68.2522 69.9308 71.0909 71.8610 72.1168 72.4304 73.6848 75.8676 77.1861 78.5459 80.3092 82.6713 87.0786 88.6310 89.0325 270.5363 687.6945 688.0426 691.5574 693.7595 697.0812 697.2206 889.6736 890.4857 898.3248 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 0.718497 -0.422096 -0.405968 -0.394260 -0.771354 0.519712 0.544388 0.489436 0.493439 0.490386 -0.853000 0.517524 -0.880217 0.520969 0.519998 0.517717 -0.852493 0.493471 -0.853655 0.492406 -0.865451 0.485658 0.494894 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 4.2815 9.4221 9.4060 9.3943 8.7714 0.4803 0.4556 0.5106 0.5066 0.5096 8.8530 0.4825 8.8802 0.4790 0.4800 0.4823 8.8525 0.5065 8.8537 0.5076 8.8655 0.5143 0.5051 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 0.7185 -0.4221 -0.4060 -0.3943 -0.7714 0.5197 0.5444 0.4894 0.4934 0.4904 -0.8530 0.5175 -0.8802 0.5210 0.5200 0.5177 -0.8525 0.4935 -0.8537 0.4924 -0.8655 0.4857 0.4949 3.6300 0.9859 1.0016 1.0046 1.8724 0.7510 0.7168 0.7499 0.7420 0.7453 1.7587 0.7220 1.7234 0.7510 0.7507 0.7544 1.7366 0.7419 1.7334 0.7432 1.7215 0.7695 0.7380 3.6300 0.9859 1.0016 1.0046 1.8724 0.7510 0.7168 0.7499 0.7420 0.7453 1.7587 0.7220 1.7234 0.7510 0.7507 0.7544 1.7366 0.7419 1.7334 0.7432 1.7215 0.7695 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8271 0.9084 0.9602 0.8684 0.1196 0.2387 0.7266 0.6272 0.4721 0.7390 0.7421 0.7459 0.7193 0.5184 0.5150 0.5200 0.2359 0.2320 0.2363 0.7421 0.7435 0.7099 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007396548 -782.099416410702 -2.60313 1.78485 -0.81829 2.10039 -2.53681 -0.43642 -3.07856 2.12096 -0.95760 1.33306 3.38837 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:.3767,-.2058,.4121;-.1128,1.0554,-.0403;-.5386,-.72,1.3452;.483,-1.0517,-.6815;1.6975,-.0341,1.0044;-1.6979,1.2231,-.7093;2.7601,-.9031,.8156;2.8103,-1.2953,-2.1868;-3.0403,4.2207,-.6797;-3.7689,-1.2649,.2299;3.6047,-1.5145,.591;3.4186,-2.4147,.8981;-2.6704,1.2887,-.8431;-2.9485,2.2368,-.5026;3.6817,-1.5446,-.4473;-3.0725,.5626,-.2133;-3.2748,3.5645,-.0121;-4.2303,3.6486,.0929;3.7195,-1.4692,-1.9118;3.9245,-2.3375,-2.2792;-3.4827,-.4898,.7285;-2.644,-.752,1.1345;1.6874,.3577,1.8853; 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 647.5297357067 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 2.044e-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 0.012 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:.3767,-.2058,.4121;-.1128,1.0554,-.0403;-.5386,-.72,1.3452;.483,-1.0517,-.6815;1.6975,-.0341,1.0044;-1.6979,1.2231,-.7093;2.7601,-.9031,.8156;2.8103,-1.2953,-2.1868;-3.0403,4.2207,-.6797;-3.7689,-1.2649,.2299;3.6047,-1.5145,.591;3.4186,-2.4147,.8981;-2.6704,1.2887,-.8431;-2.9485,2.2368,-.5026;3.6817,-1.5446,-.4473;-3.0725,.5626,-.2133;-3.2748,3.5645,-.0121;-4.2303,3.6486,.0929;3.7195,-1.4692,-1.9118;3.9245,-2.3375,-2.2792;-3.4827,-.4898,.7285;-2.644,-.752,1.1345;1.6874,.3577,1.8853; 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 1622 GEPOL Volume 1054.4995 GEPOL Surface-area 793.0266 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16304412 647.52973571 -1429.69277983 -2361.37216005 931.67938022 -0.14405834 -1559.39783434 777.23479022 2.00634075 46.000023635811 46.000023635811 92.000047271622 -49.262679922649 -4.187604290913 -53.450284213562 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 -681.9026 -681.7385 -681.6251 -532.0935 -532.0041 -531.2456 -531.2322 -531.1680 -530.6261 -192.1988 -35.7243 -34.4511 -34.3966 -32.4850 -32.4529 -31.1946 -31.1161 -30.9638 -30.3728 -17.9335 -17.7118 -17.6558 -17.5117 -17.2703 -16.7306 -16.7085 -16.7009 -16.1157 -15.4114 -15.1629 -14.0229 -13.7738 -13.2496 -13.0677 -12.9230 -12.9188 -12.8029 -12.4257 -12.2620 -12.0362 -11.6482 -11.4139 -11.2031 -11.0197 -10.8877 -10.4946 3.0703 3.2919 3.8510 4.2990 4.7334 5.4556 5.7375 5.9646 6.0378 7.3729 7.9648 8.1003 8.3998 9.1123 9.6683 9.9065 10.1937 12.2919 12.7247 13.5177 14.8131 20.2863 21.1660 21.7232 22.3762 22.6892 22.9569 23.8610 24.3326 24.7280 24.8902 25.0924 25.5913 25.8546 26.0142 26.2832 26.4293 27.5213 28.2002 28.3569 28.8851 29.2598 30.1297 30.4506 30.9456 31.1740 31.3053 31.7130 31.9381 32.0791 32.1828 32.3892 32.5861 33.2015 33.4608 34.2644 34.3266 34.5128 35.0544 35.2699 35.9576 36.4234 36.9439 37.3616 37.7953 39.0484 40.8236 41.0272 42.7480 44.8180 45.4797 46.0431 46.2357 46.4146 46.4547 46.7519 47.0325 47.3041 47.4423 47.5504 47.6376 47.6973 48.0255 48.4482 48.7188 48.7684 48.9111 49.0790 49.3414 49.5447 49.6890 50.2170 51.4001 51.5992 52.5048 52.6501 53.3700 56.0166 62.1345 64.7129 64.7790 65.1046 65.4861 66.1375 67.1254 68.2291 69.9759 71.1482 71.8705 72.0910 72.4319 73.6981 75.8940 77.2282 78.5135 80.2745 82.6463 87.0845 88.6066 88.9708 270.5034 687.6880 688.0300 691.5242 693.7812 697.0868 697.2294 889.6528 890.4671 898.2972 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 0.719501 -0.421517 -0.406829 -0.395329 -0.771484 0.520023 0.544620 0.489543 0.493253 0.490330 -0.853428 0.517600 -0.880237 0.520864 0.519912 0.517910 -0.852547 0.493410 -0.853622 0.492543 -0.864912 0.485397 0.495001 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 4.2805 9.4215 9.4068 9.3953 8.7715 0.4800 0.4554 0.5105 0.5067 0.5097 8.8534 0.4824 8.8802 0.4791 0.4801 0.4821 8.8525 0.5066 8.8536 0.5075 8.8649 0.5146 0.5050 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 0.7195 -0.4215 -0.4068 -0.3953 -0.7715 0.5200 0.5446 0.4895 0.4933 0.4903 -0.8534 0.5176 -0.8802 0.5209 0.5199 0.5179 -0.8525 0.4934 -0.8536 0.4925 -0.8649 0.4854 0.4950 3.6288 0.9870 1.0004 1.0032 1.8722 0.7509 0.7165 0.7496 0.7421 0.7453 1.7579 0.7220 1.7233 0.7514 0.7508 0.7543 1.7366 0.7420 1.7335 0.7431 1.7220 0.7694 0.7380 3.6288 0.9870 1.0004 1.0032 1.8722 0.7509 0.7165 0.7496 0.7421 0.7453 1.7579 0.7220 1.7233 0.7514 0.7508 0.7543 1.7366 0.7420 1.7335 0.7431 1.7220 0.7694 0.7380 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8272 0.9086 0.9590 0.8682 0.1205 0.2389 0.7265 0.6262 0.4716 0.7392 0.7423 0.7460 0.7192 0.5181 0.5155 0.5206 0.2358 0.2322 0.2356 0.7421 0.7434 0.7113 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007388244 -782.099588163831 -2.62780 1.80476 -0.82304 2.10096 -2.54601 -0.44505 -3.09397 2.13029 -0.96368 1.34318 3.41410 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:.3843,-.2078,.4205;-.0975,1.0493,-.048;-.5388,-.7192,1.3506;.4984,-1.0672,-.6655;1.7007,-.0311,1.0212;-1.6808,1.2349,-.6723;2.7622,-.8944,.812;2.8309,-1.3121,-2.2289;-3.0584,4.2193,-.6902;-3.7705,-1.2634,.195;3.6063,-1.5047,.5754;3.4247,-2.4049,.8903;-2.6517,1.3052,-.8149;-2.9406,2.2469,-.4736;3.6826,-1.5361,-.4622;-3.0667,.5717,-.2054;-3.3039,3.5841,-.0067;-4.2659,3.6511,.0611;3.7313,-1.489,-1.9288;3.9349,-2.3728,-2.2663;-3.5056,-.4941,.7146;-2.6843,-.7635,1.1491;1.6904,.3584,1.9032; 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 646.3285878639 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 2.046e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 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:.3843,-.2078,.4205;-.0975,1.0493,-.048;-.5388,-.7192,1.3506;.4984,-1.0672,-.6655;1.7007,-.0311,1.0212;-1.6808,1.2349,-.6723;2.7622,-.8944,.812;2.8309,-1.3121,-2.2289;-3.0584,4.2193,-.6902;-3.7705,-1.2634,.195;3.6063,-1.5047,.5754;3.4247,-2.4049,.8903;-2.6517,1.3052,-.8149;-2.9406,2.2469,-.4736;3.6826,-1.5361,-.4622;-3.0667,.5717,-.2054;-3.3039,3.5841,-.0067;-4.2659,3.6511,.0611;3.7313,-1.489,-1.9288;3.9349,-2.3728,-2.2663;-3.5056,-.4941,.7146;-2.6843,-.7635,1.1491;1.6904,.3584,1.9032; 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 1625 GEPOL Volume 1055.2727 GEPOL Surface-area 794.8763 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16296238 646.32858786 -1428.49155024 -2358.99836847 930.50681823 -0.14413654 -1559.37203676 777.20907439 2.00637395 46.000032937620 46.000032937620 92.000065875240 -49.260033302622 -4.187172011121 -53.447205313743 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 -681.9536 -681.6968 -681.5986 -532.0794 -532.0427 -531.2224 -531.2203 -531.1668 -530.6369 -192.2138 -35.7135 -34.4724 -34.3532 -32.4742 -32.4554 -31.1717 -31.0914 -30.9605 -30.3742 -17.9456 -17.7028 -17.6678 -17.5452 -17.2872 -16.7060 -16.6924 -16.6839 -16.1064 -15.4081 -15.1462 -13.9979 -13.7470 -13.2304 -13.0658 -12.9322 -12.9060 -12.7886 -12.4370 -12.2741 -12.0192 -11.6422 -11.4095 -11.1926 -11.0071 -10.8834 -10.4995 3.0685 3.2820 3.8383 4.2830 4.7295 5.4713 5.7300 5.9643 6.0066 7.3440 7.9368 8.0752 8.3488 9.1329 9.6452 9.8832 10.1934 12.2771 12.7002 13.4814 14.7560 20.3371 21.2105 21.7332 22.3604 22.7449 22.9530 23.8292 24.3168 24.6986 24.8572 25.1052 25.5910 25.8675 26.0017 26.2557 26.3931 27.5302 28.1944 28.3259 28.8643 29.2559 30.1194 30.4067 30.9456 31.1402 31.3268 31.6994 31.9331 32.0602 32.1863 32.3657 32.5802 33.1817 33.4842 34.2735 34.3645 34.5673 35.0616 35.2710 35.9669 36.3861 36.8083 37.3195 37.7900 39.0504 40.8238 40.9744 42.6944 44.8055 45.4181 46.0133 46.2204 46.4048 46.4395 46.7309 47.0488 47.3257 47.4318 47.5699 47.6581 47.7009 48.0102 48.4010 48.6669 48.7367 48.8944 49.0698 49.3796 49.5143 49.6951 50.2680 51.3940 51.6023 52.4737 52.6181 53.4139 55.9948 62.0970 64.6662 64.7239 65.0085 65.3171 66.0296 67.1147 68.1347 70.0894 71.3582 71.8591 72.0319 72.4286 73.7458 76.0219 77.3466 78.3886 80.2530 82.5958 87.0639 88.5522 88.8638 270.4404 687.6652 688.0098 691.4314 693.7919 697.0704 697.2222 889.6304 890.4293 898.2265 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 0.721358 -0.420021 -0.408342 -0.397700 -0.772056 0.521171 0.545443 0.489733 0.492475 0.490204 -0.854405 0.517561 -0.881284 0.520745 0.520134 0.518496 -0.852379 0.492836 -0.853497 0.492451 -0.863095 0.484666 0.495505 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 4.2786 9.4200 9.4083 9.3977 8.7721 0.4788 0.4546 0.5103 0.5075 0.5098 8.8544 0.4824 8.8813 0.4793 0.4799 0.4815 8.8524 0.5072 8.8535 0.5075 8.8631 0.5153 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 0.7214 -0.4200 -0.4083 -0.3977 -0.7721 0.5212 0.5454 0.4897 0.4925 0.4902 -0.8544 0.5176 -0.8813 0.5207 0.5201 0.5185 -0.8524 0.4928 -0.8535 0.4925 -0.8631 0.4847 0.4955 3.6266 0.9896 0.9977 0.9999 1.8714 0.7504 0.7155 0.7491 0.7427 0.7453 1.7565 0.7220 1.7216 0.7523 0.7509 0.7542 1.7366 0.7426 1.7336 0.7431 1.7240 0.7688 0.7377 3.6266 0.9896 0.9977 0.9999 1.8714 0.7504 0.7155 0.7491 0.7427 0.7453 1.7565 0.7220 1.7216 0.7523 0.7509 0.7542 1.7366 0.7426 1.7336 0.7431 1.7240 0.7688 0.7377 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8265 0.9106 0.9566 0.8673 0.1237 0.2394 0.7260 0.6222 0.4699 0.7397 0.7429 0.7461 0.7192 0.5180 0.5172 0.5215 0.2349 0.2320 0.2344 0.7427 0.7434 0.7155 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007360268 -782.099809028745 -2.70088 1.87564 -0.82524 2.12094 -2.58605 -0.46510 -3.15696 2.16656 -0.99039 1.37048 3.48349 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:.3915,-.2111,.4285;-.0886,1.0424,-.0505;-.5363,-.7183,1.3562;.5121,-1.0774,-.6525;1.7049,-.0294,1.0339;-1.6673,1.2446,-.6338;2.7688,-.8825,.809;2.8544,-1.3274,-2.2646;-3.0766,4.2234,-.6965;-3.7751,-1.2603,.1606;3.6092,-1.4948,.5609;3.4327,-2.3914,.8883;-2.6372,1.3161,-.7885;-2.9351,2.2586,-.4644;3.6736,-1.5379,-.4768;-3.065,.5873,-.1847;-3.3284,3.5984,-.0058;-4.2934,3.6504,.0349;3.747,-1.5092,-1.9437;3.9467,-2.4016,-2.2603;-3.5294,-.4998,.704;-2.7209,-.7753,1.1583;1.6939,.3556,1.9177; 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 645.3192068355 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 2.049e-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 0.013 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3915,-.2111,.4285;-.0886,1.0424,-.0505;-.5363,-.7183,1.3562;.5121,-1.0774,-.6525;1.7049,-.0294,1.0339;-1.6673,1.2446,-.6338;2.7688,-.8825,.809;2.8544,-1.3274,-2.2646;-3.0766,4.2234,-.6965;-3.7751,-1.2603,.1606;3.6092,-1.4948,.5609;3.4327,-2.3914,.8883;-2.6372,1.3161,-.7885;-2.9351,2.2586,-.4644;3.6736,-1.5379,-.4768;-3.065,.5873,-.1847;-3.3284,3.5984,-.0058;-4.2934,3.6504,.0349;3.747,-1.5092,-1.9437;3.9467,-2.4016,-2.2603;-3.5294,-.4998,.704;-2.7209,-.7753,1.1583;1.6939,.3556,1.9177; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1630 GEPOL Volume 1056.2687 GEPOL Surface-area 797.2205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16284879 645.31920684 -1427.48205563 -2357.00409922 929.52204360 -0.14437096 -1559.37084842 777.20799963 2.00637519 46.000027196319 46.000027196319 92.000054392637 -49.259825637415 -4.187020557866 -53.446846195281 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 -681.9689 -681.6953 -681.5984 -532.0777 -532.0264 -531.2297 -531.2235 -531.1779 -530.6347 -192.2188 -35.7175 -34.4843 -34.3421 -32.4698 -32.4489 -31.1606 -31.0903 -30.9554 -30.3762 -17.9659 -17.6972 -17.6676 -17.5689 -17.2916 -16.6908 -16.6900 -16.6729 -16.1079 -15.4071 -15.1450 -13.9782 -13.7306 -13.2189 -13.0669 -12.9415 -12.9057 -12.7875 -12.4366 -12.2795 -12.0150 -11.6420 -11.4091 -11.1883 -11.0119 -10.8814 -10.5016 3.0729 3.2744 3.8254 4.2741 4.7349 5.4933 5.7318 5.9637 5.9725 7.3247 7.9120 8.0515 8.3152 9.1567 9.6442 9.8755 10.1762 12.2557 12.6913 13.4802 14.7347 20.3677 21.2176 21.7585 22.3904 22.7725 22.9520 23.8025 24.2988 24.6921 24.8479 25.1186 25.6019 25.8708 26.0051 26.2468 26.3785 27.5038 28.1793 28.2950 28.8540 29.2663 30.1107 30.3520 30.9407 31.1167 31.3360 31.6907 31.9259 32.0433 32.1788 32.3606 32.5820 33.1648 33.4933 34.2789 34.3969 34.5999 35.0549 35.3003 35.9796 36.3226 36.6568 37.2958 37.8137 39.0723 40.8110 40.8752 42.6724 44.7954 45.4115 45.9958 46.2430 46.3883 46.4308 46.7141 47.0570 47.3268 47.4386 47.5790 47.6681 47.6943 47.9972 48.3781 48.6285 48.7317 48.9083 49.0760 49.3974 49.4936 49.7065 50.3125 51.3875 51.6178 52.4755 52.5832 53.4529 55.9755 62.0884 64.6309 64.7280 64.9542 65.1554 65.9755 67.1297 68.1331 70.1780 71.5684 71.8572 72.0279 72.4164 73.7849 76.0804 77.5024 78.2840 80.2665 82.5814 87.0348 88.5348 88.8438 270.4279 687.6502 687.9803 691.3331 693.8365 697.0833 697.2416 889.6497 890.4063 898.1803 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 0.721589 -0.419129 -0.408841 -0.398637 -0.771987 0.521710 0.545959 0.490082 0.492080 0.490292 -0.855087 0.517400 -0.881409 0.520444 0.520246 0.518623 -0.852822 0.492491 -0.853505 0.492430 -0.862047 0.484371 0.495747 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 4.2784 9.4191 9.4088 9.3986 8.7720 0.4783 0.4540 0.5099 0.5079 0.5097 8.8551 0.4826 8.8814 0.4796 0.4798 0.4814 8.8528 0.5075 8.8535 0.5076 8.8620 0.5156 0.5043 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 0.7216 -0.4191 -0.4088 -0.3986 -0.7720 0.5217 0.5460 0.4901 0.4921 0.4903 -0.8551 0.5174 -0.8814 0.5204 0.5202 0.5186 -0.8528 0.4925 -0.8535 0.4924 -0.8620 0.4844 0.4957 3.6262 0.9909 0.9962 0.9984 1.8715 0.7503 0.7149 0.7484 0.7430 0.7452 1.7552 0.7222 1.7211 0.7534 0.7508 0.7542 1.7363 0.7429 1.7337 0.7431 1.7249 0.7677 0.7376 3.6262 0.9909 0.9962 0.9984 1.8715 0.7503 0.7149 0.7484 0.7430 0.7452 1.7552 0.7222 1.7211 0.7534 0.7508 0.7542 1.7363 0.7429 1.7337 0.7431 1.7249 0.7677 0.7376 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8246 0.9134 0.9561 0.8670 0.1269 0.2401 0.7257 0.6187 0.4687 0.7402 0.7433 0.7459 0.7194 0.5176 0.5191 0.5229 0.2340 0.2319 0.2329 0.7431 0.7434 0.7189 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007334626 -782.099937400503 -2.76768 1.93619 -0.83149 2.15460 -2.61719 -0.46259 -3.21864 2.20652 -1.01212 1.38915 3.53094 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:.3961,-.213,.4344;-.0872,1.0396,-.0456;-.5309,-.7188,1.3612;.5196,-1.0778,-.6465;1.7089,-.0282,1.0391;-1.6581,1.2537,-.6023;2.7717,-.8758,.8015;2.8724,-1.3428,-2.2831;-3.0926,4.2289,-.7059;-3.7887,-1.2547,.1425;3.6133,-1.4858,.5525;3.4415,-2.3808,.8842;-2.6272,1.3246,-.7702;-2.9353,2.2622,-.4469;3.6771,-1.5362,-.4847;-3.0638,.5887,-.1821;-3.344,3.6094,-.0102;-4.3081,3.6527,.0208;3.7606,-1.5272,-1.9523;3.9564,-2.422,-2.2587;-3.5488,-.5008,.6961;-2.7492,-.7842,1.16;1.698,.3489,1.9264; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 644.6783518093 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 2.038e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3961,-.213,.4344;-.0872,1.0396,-.0456;-.5309,-.7188,1.3612;.5196,-1.0778,-.6465;1.7089,-.0282,1.0391;-1.6581,1.2537,-.6023;2.7717,-.8758,.8015;2.8724,-1.3428,-2.2831;-3.0926,4.2289,-.7059;-3.7887,-1.2547,.1425;3.6133,-1.4858,.5525;3.4415,-2.3808,.8842;-2.6272,1.3246,-.7702;-2.9353,2.2622,-.4469;3.6771,-1.5362,-.4847;-3.0638,.5887,-.1821;-3.344,3.6094,-.0102;-4.3081,3.6527,.0208;3.7606,-1.5272,-1.9523;3.9564,-2.422,-2.2587;-3.5488,-.5008,.6961;-2.7492,-.7842,1.16;1.698,.3489,1.9264; 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 1631 GEPOL Volume 1056.6713 GEPOL Surface-area 798.6244 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16279408 644.67835181 -1426.84114589 -2355.72290803 928.88176214 -0.14436361 -1559.38528805 777.22249396 2.00635635 46.000019453283 46.000019453283 92.000038906566 -49.261951245815 -4.187176670472 -53.449127916287 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 -681.9776 -681.6876 -681.5978 -532.0716 -532.0243 -531.2178 -531.2039 -531.1758 -530.6357 -192.2115 -35.7268 -34.4909 -34.3462 -32.4647 -32.4521 -31.1619 -31.0991 -30.9611 -30.3808 -17.9858 -17.7014 -17.6700 -17.5842 -17.2903 -16.6957 -16.6886 -16.6745 -16.1137 -15.4076 -15.1507 -13.9719 -13.7264 -13.2153 -13.0659 -12.9503 -12.9071 -12.7889 -12.4347 -12.2806 -12.0165 -11.6425 -11.4101 -11.1844 -11.0105 -10.8810 -10.5052 3.0825 3.2770 3.8272 4.2775 4.7457 5.5174 5.7454 5.9551 5.9782 7.3205 7.9032 8.0373 8.3061 9.1657 9.6474 9.8839 10.1942 12.2417 12.6876 13.5146 14.7504 20.3919 21.2174 21.7625 22.3861 22.7767 22.9513 23.7802 24.3034 24.7024 24.8234 25.1304 25.6148 25.8909 26.0360 26.2583 26.3737 27.5055 28.1754 28.2701 28.8373 29.2712 30.0903 30.3110 30.9342 31.1186 31.3503 31.6946 31.9181 32.0398 32.2034 32.3593 32.5741 33.1658 33.4813 34.2866 34.4423 34.6108 35.0509 35.3129 35.9876 36.2844 36.5919 37.2813 37.8506 39.0967 40.7735 40.8370 42.6588 44.8010 45.4341 45.9894 46.2615 46.3829 46.4298 46.7104 47.0613 47.3327 47.4269 47.5843 47.6790 47.6912 47.9856 48.3603 48.6136 48.7508 48.9329 49.0794 49.3947 49.4935 49.7306 50.3486 51.4041 51.6286 52.4838 52.5691 53.4691 55.9705 62.1036 64.6402 64.7677 64.9442 65.1024 65.9882 67.1727 68.1553 70.2445 71.7110 71.9023 72.0807 72.5081 73.8198 76.1364 77.6425 78.2343 80.3243 82.5873 87.0197 88.5491 88.8813 270.4549 687.6527 687.9861 691.2887 693.8481 697.0954 697.2732 889.6896 890.4173 898.1831 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 0.720349 -0.419260 -0.407902 -0.398087 -0.771998 0.522176 0.546533 0.490074 0.491700 0.490227 -0.855406 0.517137 -0.882229 0.520446 0.520320 0.518699 -0.852927 0.491951 -0.853302 0.492191 -0.860830 0.484233 0.495905 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 4.2797 9.4193 9.4079 9.3981 8.7720 0.4778 0.4535 0.5099 0.5083 0.5098 8.8554 0.4829 8.8822 0.4796 0.4797 0.4813 8.8529 0.5080 8.8533 0.5078 8.8608 0.5158 0.5041 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 0.7203 -0.4193 -0.4079 -0.3981 -0.7720 0.5222 0.5465 0.4901 0.4917 0.4902 -0.8554 0.5171 -0.8822 0.5204 0.5203 0.5187 -0.8529 0.4920 -0.8533 0.4922 -0.8608 0.4842 0.4959 3.6277 0.9906 0.9967 0.9989 1.8715 0.7500 0.7143 0.7481 0.7433 0.7451 1.7547 0.7224 1.7199 0.7537 0.7509 0.7544 1.7357 0.7433 1.7339 0.7433 1.7264 0.7668 0.7375 3.6277 0.9906 0.9967 0.9989 1.8715 0.7500 0.7143 0.7481 0.7433 0.7451 1.7547 0.7224 1.7199 0.7537 0.7509 0.7544 1.7357 0.7433 1.7339 0.7433 1.7264 0.7668 0.7375 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8216 0.9176 0.9572 0.8667 0.1297 0.2405 0.7256 0.6155 0.4676 0.7407 0.7437 0.7460 0.7197 0.5179 0.5206 0.5234 0.2327 0.2315 0.2324 0.7436 0.7436 0.7215 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007316277 -782.100057059611 -2.81184 1.97184 -0.84000 2.15127 -2.64059 -0.48933 -3.26556 2.24759 -1.01797 1.40759 3.57780 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:.4044,-.2157,.4444;-.0886,1.038,-.0307;-.516,-.7221,1.3707;.531,-1.0711,-.6404;1.7184,-.0248,1.0434;-1.6413,1.2672,-.5316;2.782,-.8585,.7848;2.909,-1.3794,-2.3175;-3.1242,4.2454,-.7167;-3.82,-1.2422,.0982;3.6259,-1.466,.5365;3.4615,-2.3587,.873;-2.6081,1.3381,-.73;-2.9323,2.2753,-.4302;3.6976,-1.5274,-.4992;-3.0671,.6035,-.1598;-3.3755,3.6287,-.0193;-4.3392,3.6507,-.01;3.789,-1.5682,-1.9692;3.9747,-2.4713,-2.2504;-3.5939,-.5052,.6794;-2.8141,-.8071,1.1643;1.708,.3307,1.9401; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.2214212728 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 2.019e-02 Time for diagonalization 0.015 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 0.028 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:.4044,-.2157,.4444;-.0886,1.038,-.0307;-.516,-.7221,1.3707;.531,-1.0711,-.6404;1.7184,-.0248,1.0434;-1.6413,1.2672,-.5316;2.782,-.8585,.7848;2.909,-1.3794,-2.3175;-3.1242,4.2454,-.7167;-3.82,-1.2422,.0982;3.6259,-1.466,.5365;3.4615,-2.3587,.873;-2.6081,1.3381,-.73;-2.9323,2.2753,-.4302;3.6976,-1.5274,-.4992;-3.0671,.6035,-.1598;-3.3755,3.6287,-.0193;-4.3392,3.6507,-.01;3.789,-1.5682,-1.9692;3.9747,-2.4713,-2.2504;-3.5939,-.5052,.6794;-2.8141,-.8071,1.1643;1.708,.3307,1.9401; 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 1057.8114 GEPOL Surface-area 801.8412 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16255410 643.22142127 -1425.38397538 -2352.84202020 927.45804482 -0.14445718 -1559.41016444 777.24761034 2.00632352 45.999995332853 45.999995332853 91.999990665707 -49.265156484683 -4.187388914403 -53.452545399087 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 -682.0022 -681.6617 -681.6079 -532.0728 -532.0258 -531.2190 -531.1885 -531.1694 -530.6439 -192.2032 -35.7500 -34.5065 -34.3649 -32.4623 -32.4407 -31.1550 -31.1080 -30.9586 -30.3914 -18.0314 -17.7105 -17.6694 -17.6097 -17.2826 -16.7004 -16.6810 -16.6697 -16.1276 -15.4083 -15.1671 -13.9629 -13.7192 -13.2108 -13.0636 -12.9645 -12.9129 -12.7907 -12.4254 -12.2848 -12.0260 -11.6477 -11.4147 -11.1773 -11.0073 -10.8775 -10.5143 3.0924 3.2717 3.8216 4.2786 4.7649 5.5647 5.7570 5.9157 5.9962 7.3065 7.8758 7.9970 8.2839 9.1583 9.6579 9.9041 10.2224 12.1947 12.6774 13.5940 14.7887 20.4311 21.2063 21.7776 22.4005 22.7742 22.9516 23.7211 24.2956 24.7223 24.8008 25.1478 25.6319 25.9156 26.0757 26.2557 26.3587 27.4697 28.1569 28.2273 28.7935 29.2710 30.0531 30.2196 30.9119 31.1290 31.3796 31.6942 31.8904 32.0373 32.2172 32.3564 32.5559 33.1743 33.4449 34.2861 34.5259 34.6203 35.0332 35.3684 36.0030 36.2160 36.5081 37.2424 37.9024 39.1654 40.5208 40.7668 42.6670 44.8157 45.4709 45.9744 46.3123 46.3724 46.4285 46.7013 47.0705 47.3392 47.4335 47.5986 47.6897 47.6935 47.9702 48.3401 48.5785 48.7886 48.9763 49.0842 49.3560 49.5093 49.7734 50.4046 51.4269 51.6480 52.4904 52.5482 53.5004 55.9511 62.1103 64.6335 64.7969 64.8870 65.0192 66.0243 67.2695 68.1487 70.3634 71.9133 71.9694 72.1308 72.7079 73.8458 76.2479 77.9887 78.1095 80.4481 82.5913 86.9785 88.5717 88.9738 270.5018 687.6436 687.9750 691.1657 693.8239 697.1019 697.2962 889.7700 890.4520 898.2007 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 0.717692 -0.420843 -0.404796 -0.396202 -0.771947 0.523503 0.547622 0.490128 0.491137 0.490172 -0.856330 0.516832 -0.884566 0.520448 0.520740 0.518769 -0.853457 0.491259 -0.853668 0.491999 -0.858846 0.484204 0.496153 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 4.2823 9.4208 9.4048 9.3962 8.7719 0.4765 0.4524 0.5099 0.5089 0.5098 8.8563 0.4832 8.8846 0.4796 0.4793 0.4812 8.8535 0.5087 8.8537 0.5080 8.8588 0.5158 0.5038 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 0.7177 -0.4208 -0.4048 -0.3962 -0.7719 0.5235 0.5476 0.4901 0.4911 0.4902 -0.8563 0.5168 -0.8846 0.5204 0.5207 0.5188 -0.8535 0.4913 -0.8537 0.4920 -0.8588 0.4842 0.4962 3.6307 0.9878 0.9995 1.0011 1.8715 0.7489 0.7131 0.7476 0.7439 0.7451 1.7536 0.7227 1.7166 0.7545 0.7509 0.7545 1.7347 0.7438 1.7333 0.7434 1.7282 0.7644 0.7373 3.6307 0.9878 0.9995 1.0011 1.8715 0.7489 0.7131 0.7476 0.7439 0.7451 1.7536 0.7227 1.7166 0.7545 0.7509 0.7545 1.7347 0.7438 1.7333 0.7434 1.7282 0.7644 0.7373 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 0.9279 0.9606 0.8661 0.1359 0.2416 0.7254 0.6079 0.4650 0.7413 0.7443 0.7459 0.7200 0.5189 0.5231 0.5251 0.2307 0.2303 0.2305 0.7442 0.7437 0.7267 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007275815 -782.100174082170 -2.88689 2.03947 -0.84742 2.13375 -2.66751 -0.53376 -3.34817 2.32889 -1.01928 1.42897 3.63215 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:.4022,-.2134,.442;-.0934,1.0449,-.0238;-.5144,-.7229,1.3684;.524,-1.06,-.6492;1.7194,-.0243,1.036;-1.6422,1.2676,-.5243;2.7861,-.855,.7817;2.9156,-1.3834,-2.316;-3.1242,4.2482,-.7147;-3.8304,-1.2375,.0991;3.6308,-1.463,.5353;3.4699,-2.3544,.8784;-2.6082,1.3383,-.726;-2.9331,2.2745,-.4249;3.6992,-1.5333,-.5001;-3.0682,.6007,-.1611;-3.376,3.628,-.0201;-4.3401,3.6476,-.0126;3.7958,-1.5729,-1.9687;3.9777,-2.4782,-2.2461;-3.5983,-.503,.679;-2.8205,-.8114,1.162;1.7097,.3229,1.9358; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.1298489297 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 2.022e-02 Time for diagonalization 0.010 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 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4022,-.2134,.442;-.0934,1.0449,-.0238;-.5144,-.7229,1.3684;.524,-1.06,-.6492;1.7194,-.0243,1.036;-1.6422,1.2676,-.5243;2.7861,-.855,.7817;2.9156,-1.3834,-2.316;-3.1242,4.2482,-.7147;-3.8304,-1.2375,.0991;3.6308,-1.463,.5353;3.4699,-2.3544,.8784;-2.6082,1.3383,-.726;-2.9331,2.2745,-.4249;3.6992,-1.5333,-.5001;-3.0682,.6007,-.1611;-3.376,3.628,-.0201;-4.3401,3.6476,-.0126;3.7958,-1.5729,-1.9687;3.9777,-2.4782,-2.2461;-3.5983,-.503,.679;-2.8205,-.8114,1.162;1.7097,.3229,1.9358; 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 1057.8236 GEPOL Surface-area 802.1191 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16253340 643.12984893 -1425.29238233 -2352.65814009 927.36575776 -0.14465177 -1559.41226965 777.24973625 2.00632074 45.999992921710 45.999992921710 91.999985843420 -49.265572632714 -4.187490069105 -53.453062701819 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 -681.9860 -681.6851 -681.6118 -532.0594 -532.0035 -531.2110 -531.1830 -531.1795 -530.6472 -192.2048 -35.7517 -34.5014 -34.3805 -32.4530 -32.4357 -31.1607 -31.1071 -30.9647 -30.3932 -18.0323 -17.7079 -17.6639 -17.6003 -17.2775 -16.6973 -16.6884 -16.6713 -16.1300 -15.4075 -15.1696 -13.9655 -13.7174 -13.2116 -13.0612 -12.9675 -12.9175 -12.7920 -12.4189 -12.2824 -12.0302 -11.6515 -11.4186 -11.1787 -11.0077 -10.8795 -10.5157 3.0938 3.2748 3.8218 4.2783 4.7672 5.5784 5.7570 5.9160 5.9928 7.3029 7.8843 7.9887 8.2948 9.1605 9.6880 9.9357 10.2125 12.1715 12.6770 13.6003 14.7944 20.4212 21.2056 21.7819 22.3966 22.7656 22.9610 23.7129 24.2998 24.7281 24.7914 25.1472 25.6386 25.9226 26.0736 26.2698 26.3643 27.4766 28.1586 28.2288 28.7884 29.2663 30.0533 30.2113 30.9139 31.1196 31.3781 31.7020 31.8902 32.0350 32.2309 32.3551 32.5498 33.1875 33.4317 34.2844 34.5295 34.6085 35.0292 35.3812 36.0089 36.1968 36.4960 37.2347 37.9165 39.1918 40.4942 40.7242 42.6866 44.8106 45.4757 45.9758 46.3168 46.3805 46.4385 46.7098 47.0710 47.3441 47.4205 47.5949 47.6875 47.6968 47.9662 48.3424 48.5821 48.7940 48.9863 49.0881 49.3672 49.5094 49.7753 50.4125 51.4154 51.6491 52.4898 52.5556 53.5169 55.9515 62.0865 64.6383 64.7978 64.8918 65.0333 66.0313 67.2908 68.1544 70.3704 71.9509 71.9568 72.1281 72.7918 73.8050 76.2352 78.1011 78.2063 80.4681 82.5789 86.9582 88.5741 88.9979 270.4987 687.6590 687.9827 691.1806 693.8405 697.1340 697.3174 889.7689 890.4622 898.2064 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 0.717891 -0.422162 -0.404030 -0.395288 -0.771930 0.523403 0.547274 0.490049 0.491157 0.490236 -0.856166 0.516712 -0.885061 0.520381 0.520486 0.518781 -0.853371 0.491267 -0.853203 0.491951 -0.858895 0.484449 0.496070 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 4.2821 9.4222 9.4040 9.3953 8.7719 0.4766 0.4527 0.5100 0.5088 0.5098 8.8562 0.4833 8.8851 0.4796 0.4795 0.4812 8.8534 0.5087 8.8532 0.5080 8.8589 0.5156 0.5039 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 0.7179 -0.4222 -0.4040 -0.3953 -0.7719 0.5234 0.5473 0.4900 0.4912 0.4902 -0.8562 0.5167 -0.8851 0.5204 0.5205 0.5188 -0.8534 0.4913 -0.8532 0.4920 -0.8589 0.4844 0.4961 3.6304 0.9860 1.0005 1.0024 1.8717 0.7491 0.7135 0.7476 0.7439 0.7450 1.7535 0.7228 1.7157 0.7545 0.7509 0.7545 1.7346 0.7438 1.7339 0.7434 1.7282 0.7639 0.7373 3.6304 0.9860 1.0005 1.0024 1.8717 0.7491 0.7135 0.7476 0.7439 0.7450 1.7535 0.7228 1.7157 0.7545 0.7509 0.7545 1.7346 0.7438 1.7339 0.7434 1.7282 0.7639 0.7373 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8099 0.9295 0.9621 0.8658 0.1371 0.2419 0.7256 0.6070 0.4652 0.7415 0.7443 0.7458 0.7201 0.5186 0.5230 0.5252 0.2307 0.2308 0.2305 0.7442 0.7438 0.7271 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007273335 -782.100207178691 -2.86685 2.01991 -0.84694 2.08072 -2.65061 -0.56989 -3.32247 2.32452 -0.99796 1.42758 3.62863 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:.3969,-.2076,.4354;-.0958,1.0563,-.0242;-.5177,-.717,1.3637;.51,-1.0505,-.6597;1.7179,-.0242,1.0247;-1.647,1.264,-.5296;2.7833,-.86,.7779;2.9162,-1.384,-2.307;-3.1184,4.2473,-.709;-3.8301,-1.2383,.1011;3.634,-1.4637,.5393;3.476,-2.3563,.8823;-2.6129,1.3351,-.7272;-2.9338,2.2731,-.4254;3.7081,-1.5344,-.4955;-3.0702,.5989,-.1596;-3.3705,3.6232,-.0174;-4.3349,3.6449,-.0071;3.7983,-1.5724,-1.9634;3.9792,-2.479,-2.2401;-3.5974,-.5031,.681;-2.8197,-.8114,1.1643;1.71,.3194,1.9255; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.1968175576 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 2.021e-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:.3969,-.2076,.4354;-.0958,1.0563,-.0242;-.5177,-.717,1.3637;.51,-1.0505,-.6597;1.7179,-.0242,1.0247;-1.647,1.264,-.5296;2.7833,-.86,.7779;2.9162,-1.384,-2.307;-3.1184,4.2473,-.709;-3.8301,-1.2383,.1011;3.634,-1.4637,.5393;3.476,-2.3563,.8823;-2.6129,1.3351,-.7272;-2.9338,2.2731,-.4254;3.7081,-1.5344,-.4955;-3.0702,.5989,-.1596;-3.3705,3.6232,-.0174;-4.3349,3.6449,-.0071;3.7983,-1.5724,-1.9634;3.9792,-2.479,-2.2401;-3.5974,-.5031,.681;-2.8197,-.8114,1.1643;1.71,.3194,1.9255; 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 1057.9072 GEPOL Surface-area 802.0707 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16253712 643.19681756 -1425.35935468 -2352.79561962 927.43626494 -0.14485097 -1559.40605511 777.24351799 2.00632880 45.999994697704 45.999994697704 91.999989395407 -49.264812756594 -4.187453095096 -53.452265851690 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 -681.9790 -681.6905 -681.6154 -532.0614 -531.9913 -531.2160 -531.1918 -531.1743 -530.6516 -192.2131 -35.7448 -34.4941 -34.3849 -32.4502 -32.4363 -31.1598 -31.1035 -30.9603 -30.3963 -18.0239 -17.7082 -17.6625 -17.5913 -17.2769 -16.6926 -16.6850 -16.6736 -16.1272 -15.4037 -15.1662 -13.9697 -13.7180 -13.2141 -13.0604 -12.9632 -12.9182 -12.7936 -12.4150 -12.2801 -12.0332 -11.6531 -11.4220 -11.1809 -11.0056 -10.8776 -10.5188 3.0897 3.2748 3.8194 4.2786 4.7653 5.5804 5.7493 5.9179 5.9852 7.2993 7.8956 7.9799 8.3027 9.1528 9.7189 9.9628 10.2143 12.1569 12.6645 13.5877 14.7852 20.4097 21.2187 21.7715 22.3937 22.7586 22.9749 23.7167 24.3042 24.7292 24.7907 25.1402 25.6373 25.9169 26.0605 26.2678 26.3652 27.4739 28.1566 28.2479 28.7907 29.2527 30.0574 30.2163 30.9202 31.1170 31.3803 31.7064 31.9007 32.0252 32.2361 32.3467 32.5504 33.2001 33.4201 34.2839 34.5228 34.5901 35.0217 35.3838 36.0172 36.2214 36.5005 37.2357 37.9185 39.1796 40.4962 40.6802 42.6900 44.8053 45.4635 45.9665 46.3109 46.3861 46.4403 46.7108 47.0703 47.3449 47.4279 47.5954 47.6911 47.6914 47.9664 48.3543 48.5877 48.7767 48.9752 49.0873 49.3883 49.4928 49.7746 50.3977 51.3965 51.6335 52.5034 52.5535 53.5382 55.9505 62.0463 64.6257 64.7743 64.8836 65.0324 66.0275 67.2882 68.1486 70.3660 71.9262 71.9428 72.1019 72.8043 73.7705 76.2396 78.1479 78.3198 80.4338 82.5464 86.9491 88.5653 88.9693 270.4619 687.6727 687.9885 691.2127 693.8222 697.1524 697.3402 889.7337 890.4586 898.2068 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 0.719309 -0.423719 -0.403702 -0.395137 -0.772141 0.523409 0.547140 0.490113 0.491429 0.490317 -0.856282 0.516761 -0.885682 0.520471 0.520358 0.518720 -0.853319 0.491502 -0.853208 0.492071 -0.858798 0.484415 0.495973 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 4.2807 9.4237 9.4037 9.3951 8.7721 0.4766 0.4529 0.5099 0.5086 0.5097 8.8563 0.4832 8.8857 0.4795 0.4796 0.4813 8.8533 0.5085 8.8532 0.5079 8.8588 0.5156 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 0.7193 -0.4237 -0.4037 -0.3951 -0.7721 0.5234 0.5471 0.4901 0.4914 0.4903 -0.8563 0.5168 -0.8857 0.5205 0.5204 0.5187 -0.8533 0.4915 -0.8532 0.4921 -0.8588 0.4844 0.4960 3.6287 0.9841 1.0012 1.0028 1.8716 0.7492 0.7135 0.7476 0.7437 0.7449 1.7533 0.7227 1.7146 0.7543 0.7510 0.7546 1.7348 0.7436 1.7340 0.7433 1.7283 0.7640 0.7373 3.6287 0.9841 1.0012 1.0028 1.8716 0.7492 0.7135 0.7476 0.7437 0.7449 1.7533 0.7227 1.7146 0.7543 0.7510 0.7546 1.7348 0.7436 1.7340 0.7433 1.7283 0.7640 0.7373 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8075 0.9299 0.9625 0.8655 0.1374 0.2418 0.7257 0.6069 0.4652 0.7414 0.7440 0.7458 0.7201 0.5187 0.5221 0.5250 0.2314 0.2310 0.2307 0.7439 0.7437 0.7270 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007277269 -782.100217866023 -2.81098 1.97993 -0.83105 2.00839 -2.60437 -0.59598 -3.26758 2.29144 -0.97614 1.41375 3.59347 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:.3969,-.2076,.4354;-.0958,1.0563,-.0242;-.5177,-.717,1.3637;.51,-1.0505,-.6597;1.7179,-.0242,1.0247;-1.647,1.264,-.5296;2.7833,-.86,.7779;2.9162,-1.384,-2.307;-3.1184,4.2473,-.709;-3.8301,-1.2383,.1011;3.634,-1.4637,.5393;3.476,-2.3563,.8823;-2.6129,1.3351,-.7272;-2.9338,2.2731,-.4254;3.7081,-1.5344,-.4955;-3.0702,.5989,-.1596;-3.3705,3.6232,-.0174;-4.3349,3.6449,-.0071;3.7983,-1.5724,-1.9634;3.9792,-2.479,-2.2401;-3.5974,-.5031,.681;-2.8197,-.8114,1.1643;1.71,.3194,1.9255; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.1968175576 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 2.021e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3969,-.2076,.4354;-.0958,1.0563,-.0242;-.5177,-.717,1.3637;.51,-1.0505,-.6597;1.7179,-.0242,1.0247;-1.647,1.264,-.5296;2.7833,-.86,.7779;2.9162,-1.384,-2.307;-3.1184,4.2473,-.709;-3.8301,-1.2383,.1011;3.634,-1.4637,.5393;3.476,-2.3563,.8823;-2.6129,1.3351,-.7272;-2.9338,2.2731,-.4254;3.7081,-1.5344,-.4955;-3.0702,.5989,-.1596;-3.3705,3.6232,-.0174;-4.3349,3.6449,-.0071;3.7983,-1.5724,-1.9634;3.9792,-2.479,-2.2401;-3.5974,-.5031,.681;-2.8197,-.8114,1.1643;1.71,.3194,1.9255; 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 1057.9072 GEPOL Surface-area 802.0707 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16256412 643.19681756 -1425.35938167 -2352.79719944 927.43781777 -0.14485108 -1559.40796498 777.24540086 2.00632640 45.999994697657 45.999994697657 91.999989395315 -49.264862069692 -4.187455037484 -53.452317107176 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 -681.9835 -681.6906 -681.6156 -532.0646 -531.9887 -531.2185 -531.1929 -531.1787 -530.6521 -192.2147 -35.7456 -34.4950 -34.3852 -32.4510 -32.4350 -31.1613 -31.1051 -30.9614 -30.3968 -18.0239 -17.7077 -17.6629 -17.5914 -17.2763 -16.6939 -16.6865 -16.6748 -16.1278 -15.4042 -15.1668 -13.9700 -13.7188 -13.2148 -13.0611 -12.9639 -12.9187 -12.7944 -12.4145 -12.2804 -12.0335 -11.6537 -11.4225 -11.1815 -11.0070 -10.8785 -10.5189 3.0893 3.2744 3.8187 4.2781 4.7649 5.5807 5.7487 5.9175 5.9847 7.2989 7.8953 7.9794 8.3025 9.1526 9.7195 9.9635 10.2136 12.1561 12.6638 13.5868 14.7846 20.4101 21.2183 21.7715 22.3934 22.7589 22.9744 23.7169 24.3039 24.7285 24.7907 25.1401 25.6369 25.9160 26.0597 26.2670 26.3647 27.4733 28.1561 28.2476 28.7906 29.2521 30.0571 30.2155 30.9199 31.1163 31.3797 31.7056 31.9005 32.0243 32.2356 32.3462 32.5501 33.1998 33.4197 34.2836 34.5226 34.5899 35.0216 35.3841 36.0172 36.2208 36.5002 37.2355 37.9186 39.1797 40.4958 40.6797 42.6901 44.8048 45.4634 45.9668 46.3115 46.3862 46.4400 46.7104 47.0694 47.3442 47.4269 47.5947 47.6902 47.6906 47.9654 48.3535 48.5868 48.7764 48.9747 49.0870 49.3879 49.4925 49.7743 50.3980 51.3961 51.6330 52.5032 52.5531 53.5382 55.9502 62.0456 64.6248 64.7733 64.8828 65.0314 66.0267 67.2876 68.1478 70.3654 71.9253 71.9419 72.1009 72.8049 73.7702 76.2392 78.1493 78.3205 80.4330 82.5458 86.9482 88.5647 88.9686 270.4605 687.6713 687.9863 691.2102 693.8209 697.1520 697.3400 889.7312 890.4581 898.2058 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 0.719301 -0.423771 -0.403678 -0.395115 -0.772119 0.523415 0.547112 0.490136 0.491451 0.490339 -0.856329 0.516774 -0.885678 0.520465 0.520409 0.518739 -0.853342 0.491518 -0.853240 0.492072 -0.858879 0.484448 0.495973 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 4.2807 9.4238 9.4037 9.3951 8.7721 0.4766 0.4529 0.5099 0.5085 0.5097 8.8563 0.4832 8.8857 0.4795 0.4796 0.4813 8.8533 0.5085 8.8532 0.5079 8.8589 0.5156 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 0.7193 -0.4238 -0.4037 -0.3951 -0.7721 0.5234 0.5471 0.4901 0.4915 0.4903 -0.8563 0.5168 -0.8857 0.5205 0.5204 0.5187 -0.8533 0.4915 -0.8532 0.4921 -0.8589 0.4844 0.4960 3.6287 0.9841 1.0012 1.0028 1.8716 0.7492 0.7136 0.7476 0.7437 0.7449 1.7533 0.7227 1.7147 0.7543 0.7510 0.7546 1.7348 0.7436 1.7340 0.7433 1.7282 0.7640 0.7373 3.6287 0.9841 1.0012 1.0028 1.8716 0.7492 0.7136 0.7476 0.7437 0.7449 1.7533 0.7227 1.7147 0.7543 0.7510 0.7546 1.7348 0.7436 1.7340 0.7433 1.7282 0.7640 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8075 0.9299 0.9626 0.8655 0.1374 0.2418 0.7257 0.6069 0.4652 0.7414 0.7440 0.7457 0.7200 0.5186 0.5221 0.5250 0.2314 0.2310 0.2307 0.7439 0.7437 0.7269 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007277269 -782.100244864925 -2.81098 1.98003 -0.83096 2.00839 -2.60420 -0.59582 -3.26758 2.29139 -0.97619 1.41366 3.59324