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:.0896,-1.3645,.2937;-1.148,-1.9799,.4926;.3858,-.5266,1.3645;1.0761,-2.3457,.1573;.0473,-.5068,-.926;-1.0925,.6242,-.8785;1.287,.2962,-1.1413;4.5095,-.7231,-.3676;-.4255,2.3286,1.617;-3.4025,-.7671,.5059;2.1685,.8264,-1.2463;2.016,1.7209,-.9029;-1.8123,1.3226,-.7714;-1.4863,1.9717,-.0397;2.9013,.3608,-.6407;-2.6413,.8263,-.4172;-.9558,2.8803,1.0292;-1.6923,3.1814,1.5749;3.8405,-.3024,.1883;3.3754,-1.0348,.6138;-3.8008,.0252,.1225;-4.3167,-.2982,-.6259;-.112,-1.0217,-1.7288; 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 678.9385905432 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 2.034e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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:.0896,-1.3645,.2937;-1.148,-1.9799,.4926;.3858,-.5266,1.3645;1.0761,-2.3457,.1573;.0473,-.5068,-.926;-1.0925,.6242,-.8785;1.287,.2962,-1.1413;4.5095,-.7231,-.3676;-.4255,2.3286,1.617;-3.4025,-.7671,.5059;2.1685,.8264,-1.2463;2.016,1.7209,-.9029;-1.8123,1.3226,-.7714;-1.4863,1.9717,-.0397;2.9013,.3608,-.6407;-2.6413,.8263,-.4172;-.9558,2.8803,1.0292;-1.6923,3.1814,1.5749;3.8405,-.3024,.1883;3.3754,-1.0348,.6138;-3.8008,.0252,.1225;-4.3167,-.2982,-.6259;-.112,-1.0217,-1.7288; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1637 GEPOL Volume 1066.0192 GEPOL Surface-area 815.5228 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16616809 678.93859054 -1461.10475863 -2422.04719715 960.94243852 -0.16464745 -1559.38816827 777.22200018 2.00636133 46.000004904955 46.000004904955 92.000009809911 -49.261295100618 -4.187764963643 -53.449060064261 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 -681.5311 -681.5288 -681.4913 -532.2844 -531.8736 -531.3979 -531.1397 -531.1206 -531.0272 -192.0700 -35.5463 -34.2546 -34.1947 -32.6808 -32.3515 -31.2710 -31.0919 -30.9267 -30.5304 -17.8080 -17.7927 -17.5340 -17.4759 -17.3852 -16.8575 -16.6390 -16.6303 -16.0052 -15.1971 -15.0833 -14.0514 -13.7167 -13.2381 -12.9699 -12.8167 -12.8065 -12.7443 -12.6124 -12.0387 -11.9335 -11.4718 -11.4264 -11.1994 -10.9959 -10.8757 -10.6982 2.7251 3.3535 3.7961 4.2533 4.6678 5.5634 5.7534 5.9011 6.6097 7.3235 7.6278 7.9311 8.8014 9.0760 9.6731 9.7529 10.5329 11.6844 13.2776 13.5878 15.0316 20.6890 21.5197 21.7971 22.1504 22.8183 23.5779 23.9052 24.3371 24.3586 24.6062 25.7296 25.8042 26.0861 26.1400 26.5470 27.0362 27.6443 28.1434 28.4196 28.8754 29.6186 30.1586 30.4631 30.9533 31.3106 31.5216 31.5929 31.9584 32.2235 32.3940 32.8021 33.0674 33.3770 33.6202 33.9375 34.7944 35.0987 35.3874 35.8123 36.2127 36.7159 37.1443 37.5430 37.8537 38.5321 39.8375 40.2197 40.5305 44.9806 45.9306 46.0259 46.2070 46.2872 46.5163 46.8881 46.9984 47.1777 47.4208 47.4417 47.6122 47.7577 47.8089 48.0367 48.6590 48.7180 48.8533 49.0763 49.0889 49.5645 49.7562 49.9040 51.6823 52.1036 52.7057 53.0637 55.0894 56.4103 61.0376 64.5997 64.6879 64.8705 66.6133 67.0957 67.4601 68.3782 69.9870 71.5199 71.9383 72.1803 72.2726 73.0566 75.9676 77.3535 78.0472 79.0087 83.4585 87.9334 88.7529 88.9754 270.3211 687.1211 688.4845 691.0389 694.4218 696.9851 697.7013 890.6597 891.4666 899.6404 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 0.714311 -0.402167 -0.403919 -0.406473 -0.796592 0.529866 0.542894 0.497242 0.487452 0.484612 -0.848707 0.521773 -0.889120 0.514776 0.528551 0.513582 -0.855082 0.489743 -0.852680 0.496367 -0.857807 0.488866 0.502515 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 4.2857 9.4022 9.4039 9.4065 8.7966 0.4701 0.4571 0.5028 0.5125 0.5154 8.8487 0.4782 8.8891 0.4852 0.4714 0.4864 8.8551 0.5103 8.8527 0.5036 8.8578 0.5111 0.4975 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 0.7143 -0.4022 -0.4039 -0.4065 -0.7966 0.5299 0.5429 0.4972 0.4875 0.4846 -0.8487 0.5218 -0.8891 0.5148 0.5286 0.5136 -0.8551 0.4897 -0.8527 0.4964 -0.8578 0.4889 0.5025 3.6497 0.9996 0.9928 0.9923 1.8846 0.7434 0.7256 0.7387 0.7499 0.7581 1.7683 0.7179 1.7145 0.7599 0.7390 0.7624 1.7293 0.7454 1.7412 0.7451 1.7261 0.7462 0.7301 3.6497 0.9996 0.9928 0.9923 1.8846 0.7434 0.7256 0.7387 0.7499 0.7581 1.7683 0.7179 1.7145 0.7599 0.7390 0.7624 1.7293 0.7454 1.7412 0.7451 1.7261 0.7462 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9479 0.9497 0.9460 0.7339 0.1706 0.2088 0.7227 0.5680 0.5115 0.7387 0.7438 0.7377 0.7156 0.4901 0.5380 0.5402 0.2220 0.2485 0.2210 0.7458 0.7289 0.7468 0 1 0 2 0 3 0 4 4 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 -0.008380827 -782.104687224717 -1.26278 1.52142 0.25864 14.15134 -11.47275 2.67859 -5.05249 3.49545 -1.55704 3.10904 7.90255 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:.0918,-1.3684,.2934;-1.1453,-1.9836,.4929;.3904,-.5318,1.3643;1.0766,-2.3495,.154;.0483,-.5072,-.9246;-1.0913,.6241,-.8764;1.2888,.2944,-1.1422;4.5053,-.7232,-.37;-.4264,2.331,1.6176;-3.4029,-.7648,.5024;2.1701,.8246,-1.2479;2.014,1.7211,-.9114;-1.8111,1.3222,-.7699;-1.488,1.9675,-.0334;2.8984,.3653,-.632;-2.6422,.8245,-.4222;-.9553,2.8824,1.0284;-1.6925,3.1836,1.5729;3.8415,-.3011,.1902;3.3767,-1.0322,.6175;-3.8013,.0282,.1228;-4.3208,-.2941,-.6236;-.1137,-1.019,-1.7292; 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 678.8075191058 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 2.037e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.061 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:.0918,-1.3684,.2934;-1.1453,-1.9836,.4929;.3904,-.5318,1.3643;1.0766,-2.3495,.154;.0483,-.5072,-.9246;-1.0913,.6241,-.8764;1.2888,.2944,-1.1422;4.5053,-.7232,-.37;-.4264,2.331,1.6176;-3.4029,-.7648,.5024;2.1701,.8246,-1.2479;2.014,1.7211,-.9114;-1.8111,1.3222,-.7699;-1.488,1.9675,-.0334;2.8984,.3653,-.632;-2.6422,.8245,-.4222;-.9553,2.8824,1.0284;-1.6925,3.1836,1.5729;3.8415,-.3011,.1902;3.3767,-1.0322,.6175;-3.8013,.0282,.1228;-4.3208,-.2941,-.6236;-.1137,-1.019,-1.7292; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1636 GEPOL Volume 1066.1589 GEPOL Surface-area 815.8844 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16610560 678.80751911 -1460.97362471 -2421.78086291 960.80723820 -0.16488500 -1559.39420828 777.22810268 2.00635335 46.000003448723 46.000003448723 92.000006897446 -49.262044155695 -4.187838084780 -53.449882240474 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 -681.5274 -681.5230 -681.4906 -532.2907 -531.8710 -531.3946 -531.1422 -531.1213 -531.0223 -192.0657 -35.5491 -34.2551 -34.1967 -32.6855 -32.3513 -31.2760 -31.0982 -30.9319 -30.5223 -17.8057 -17.7898 -17.5327 -17.4756 -17.3792 -16.8625 -16.6406 -16.6312 -16.0059 -15.1975 -15.0836 -14.0512 -13.7166 -13.2378 -12.9744 -12.8203 -12.8099 -12.7452 -12.6133 -12.0383 -11.9322 -11.4683 -11.4242 -11.1998 -11.0001 -10.8788 -10.6943 2.7274 3.3547 3.7981 4.2535 4.6673 5.5660 5.7537 5.9007 6.6143 7.3243 7.6269 7.9293 8.8059 9.0792 9.6779 9.7551 10.5333 11.6778 13.2902 13.6000 15.0454 20.6899 21.5336 21.7916 22.1535 22.8171 23.5767 23.9075 24.3345 24.3604 24.6024 25.7325 25.8122 26.0926 26.1376 26.5519 27.0555 27.6571 28.1438 28.4096 28.8837 29.6250 30.1555 30.4727 30.9588 31.3083 31.5149 31.5807 31.9634 32.2223 32.3965 32.7978 33.0622 33.3799 33.6350 33.9388 34.7876 35.1023 35.3781 35.8062 36.2029 36.7183 37.1407 37.5397 37.8538 38.5163 39.8422 40.2306 40.5331 44.9806 45.9289 46.0283 46.2088 46.3060 46.5220 46.8816 46.9907 47.1762 47.4126 47.4429 47.6025 47.7539 47.8074 48.0343 48.6619 48.7262 48.8509 49.0822 49.1102 49.5697 49.7538 49.9005 51.6797 52.1075 52.6909 53.0799 55.0818 56.4214 61.0261 64.6005 64.6958 64.8872 66.6291 67.0942 67.4867 68.4055 69.9871 71.5329 71.9475 72.1857 72.2839 73.0619 75.9445 77.3551 78.0495 78.9989 83.4542 87.9508 88.7654 88.9942 270.3345 687.1214 688.4866 691.0572 694.4341 696.9958 697.7162 890.6681 891.4875 899.6547 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 0.713759 -0.401835 -0.403925 -0.405811 -0.796841 0.529718 0.542684 0.497213 0.487512 0.484609 -0.848586 0.521701 -0.889219 0.514663 0.528625 0.513547 -0.854899 0.489739 -0.852670 0.496443 -0.857660 0.488914 0.502320 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 4.2862 9.4018 9.4039 9.4058 8.7968 0.4703 0.4573 0.5028 0.5125 0.5154 8.8486 0.4783 8.8892 0.4853 0.4714 0.4865 8.8549 0.5103 8.8527 0.5036 8.8577 0.5111 0.4977 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 0.7138 -0.4018 -0.4039 -0.4058 -0.7968 0.5297 0.5427 0.4972 0.4875 0.4846 -0.8486 0.5217 -0.8892 0.5147 0.5286 0.5135 -0.8549 0.4897 -0.8527 0.4964 -0.8577 0.4889 0.5023 3.6505 1.0000 0.9927 0.9931 1.8843 0.7436 0.7258 0.7387 0.7498 0.7580 1.7686 0.7180 1.7141 0.7598 0.7388 0.7625 1.7296 0.7454 1.7410 0.7450 1.7264 0.7461 0.7303 3.6505 1.0000 0.9927 0.9931 1.8843 0.7436 0.7258 0.7387 0.7498 0.7580 1.7686 0.7180 1.7141 0.7598 0.7388 0.7625 1.7296 0.7454 1.7410 0.7450 1.7264 0.7461 0.7303 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9485 0.9497 0.9470 0.7332 0.1707 0.2090 0.7228 0.5681 0.5117 0.7388 0.7439 0.7378 0.7157 0.4902 0.5377 0.5401 0.2224 0.2482 0.2213 0.7458 0.7289 0.7468 0 1 0 2 0 3 0 4 4 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 -0.008376614 -782.104668017247 -1.29683 1.52925 0.23242 14.18838 -11.49906 2.68932 -5.04712 3.49086 -1.55625 3.11583 7.91981 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:.0954,-1.3749,.2927;-1.1406,-1.9904,.4931;.3967,-.5394,1.3635;1.0788,-2.3549,.1492;.049,-.509,-.9231;-1.0919,.6217,-.8715;1.2883,.2937,-1.1433;4.5027,-.7196,-.3648;-.4288,2.3318,1.619;-3.4069,-.7626,.4983;2.1696,.823,-1.2534;2.0153,1.7186,-.9141;-1.8107,1.3207,-.7674;-1.4833,1.9715,-.037;2.8982,.3609,-.6396;-2.6415,.8267,-.4129;-.9552,2.8844,1.0285;-1.6948,3.1837,1.5711;3.8393,-.2951,.1932;3.3759,-1.0242,.6248;-3.804,.0318,.1223;-4.3235,-.2881,-.625;-.1167,-1.0162,-1.7301; 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 678.6014337011 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 0.007 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 0.022 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:.0954,-1.3749,.2927;-1.1406,-1.9904,.4931;.3967,-.5394,1.3635;1.0788,-2.3549,.1492;.049,-.509,-.9231;-1.0919,.6217,-.8715;1.2883,.2937,-1.1433;4.5027,-.7196,-.3648;-.4288,2.3318,1.619;-3.4069,-.7626,.4983;2.1696,.823,-1.2534;2.0153,1.7186,-.9141;-1.8107,1.3207,-.7674;-1.4833,1.9715,-.037;2.8982,.3609,-.6396;-2.6415,.8267,-.4129;-.9552,2.8844,1.0285;-1.6948,3.1837,1.5711;3.8393,-.2951,.1932;3.3759,-1.0242,.6248;-3.804,.0318,.1223;-4.3235,-.2881,-.625;-.1167,-1.0162,-1.7301; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1634 GEPOL Volume 1066.5050 GEPOL Surface-area 816.7282 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16603213 678.60143370 -1460.76746583 -2421.36741220 960.59994637 -0.16508238 -1559.40074300 777.23471087 2.00634470 46.000002012317 46.000002012317 92.000004024633 -49.262772481982 -4.187906267796 -53.450678749778 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 -681.5236 -681.5214 -681.4936 -532.2905 -531.8668 -531.3943 -531.1450 -531.1243 -531.0148 -192.0593 -35.5539 -34.2563 -34.2021 -32.6878 -32.3483 -31.2822 -31.1040 -30.9360 -30.5102 -17.8028 -17.7840 -17.5304 -17.4760 -17.3722 -16.8668 -16.6428 -16.6298 -16.0077 -15.1997 -15.0845 -14.0539 -13.7204 -13.2400 -12.9813 -12.8221 -12.8107 -12.7456 -12.6128 -12.0397 -11.9309 -11.4637 -11.4230 -11.2014 -11.0017 -10.8786 -10.6893 2.7288 3.3550 3.7996 4.2545 4.6685 5.5675 5.7529 5.8994 6.6186 7.3218 7.6273 7.9318 8.8109 9.0825 9.6740 9.7599 10.5413 11.6651 13.3084 13.6184 15.0649 20.6883 21.5347 21.7993 22.1552 22.8013 23.5786 23.9026 24.3314 24.3607 24.6025 25.7359 25.8157 26.0988 26.1423 26.5595 27.0563 27.6634 28.1667 28.4078 28.8970 29.6296 30.1511 30.4774 30.9621 31.3270 31.5043 31.5793 31.9697 32.2165 32.3989 32.8098 33.0532 33.3794 33.6354 33.9365 34.7783 35.1039 35.3983 35.7949 36.2021 36.7233 37.1268 37.5162 37.8522 38.4794 39.8526 40.2323 40.5401 44.9855 45.9301 46.0284 46.2101 46.3261 46.5258 46.8780 46.9858 47.1700 47.4062 47.4349 47.6022 47.7548 47.8050 48.0342 48.6542 48.7086 48.8640 49.0833 49.1367 49.5715 49.7378 49.9118 51.6852 52.1068 52.6936 53.0752 55.0960 56.4329 61.0031 64.6185 64.6933 64.8792 66.6460 67.0846 67.5053 68.4081 69.9920 71.5524 71.9606 72.1919 72.2931 73.0682 75.9667 77.3798 78.0688 78.9931 83.4423 87.9769 88.7799 89.0195 270.3510 687.1246 688.4928 691.0527 694.4419 697.0070 697.7260 890.6779 891.5134 899.6757 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 0.713185 -0.401400 -0.404017 -0.404809 -0.797365 0.529602 0.542540 0.497149 0.487584 0.484723 -0.848522 0.521656 -0.889543 0.514616 0.528472 0.513622 -0.854845 0.489757 -0.852490 0.496533 -0.857462 0.488997 0.502016 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 4.2868 9.4014 9.4040 9.4048 8.7974 0.4704 0.4575 0.5029 0.5124 0.5153 8.8485 0.4783 8.8895 0.4854 0.4715 0.4864 8.8548 0.5102 8.8525 0.5035 8.8575 0.5110 0.4980 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 0.7132 -0.4014 -0.4040 -0.4048 -0.7974 0.5296 0.5425 0.4971 0.4876 0.4847 -0.8485 0.5217 -0.8895 0.5146 0.5285 0.5136 -0.8548 0.4898 -0.8525 0.4965 -0.8575 0.4890 0.5020 3.6512 1.0004 0.9924 0.9944 1.8836 0.7438 0.7260 0.7387 0.7496 0.7576 1.7687 0.7180 1.7137 0.7600 0.7390 0.7623 1.7298 0.7454 1.7415 0.7449 1.7267 0.7461 0.7306 3.6512 1.0004 0.9924 0.9944 1.8836 0.7438 0.7260 0.7387 0.7496 0.7576 1.7687 0.7180 1.7137 0.7600 0.7390 0.7623 1.7298 0.7454 1.7415 0.7449 1.7267 0.7461 0.7306 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9495 0.9495 0.9487 0.7319 0.1709 0.2092 0.7230 0.5681 0.5117 0.7388 0.7439 0.7381 0.7158 0.4902 0.5377 0.5396 0.2224 0.2485 0.2214 0.7458 0.7290 0.7468 0 1 0 2 0 3 0 4 4 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 -0.008370672 -782.104657112344 -1.33405 1.55327 0.21922 14.24604 -11.54331 2.70273 -5.03276 3.48562 -1.54714 3.12193 7.93532 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:.0969,-1.3762,.2916;-1.139,-1.9917,.4921;.3977,-.5396,1.3619;1.0808,-2.3556,.1484;.0493,-.5105,-.9247;-1.09,.6217,-.8701;1.2891,.2907,-1.1462;4.5017,-.7182,-.3622;-.4281,2.3328,1.6211;-3.4098,-.7618,.4991;2.1699,.8212,-1.2559;2.0135,1.7175,-.9189;-1.809,1.3208,-.7658;-1.4845,1.9684,-.0315;2.8982,.3617,-.64;-2.642,.8257,-.4174;-.9549,2.8842,1.0299;-1.6939,3.1851,1.5725;3.8383,-.2926,.1955;3.3747,-1.0211,.6284;-3.8043,.0341,.1216;-4.3261,-.285,-.6245;-.1175,-1.0175,-1.7313; 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 678.5643788218 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 0.005 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 0.021 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:.0969,-1.3762,.2916;-1.139,-1.9917,.4921;.3977,-.5396,1.3619;1.0808,-2.3556,.1484;.0493,-.5105,-.9247;-1.09,.6217,-.8701;1.2891,.2907,-1.1462;4.5017,-.7182,-.3622;-.4281,2.3328,1.6211;-3.4098,-.7618,.4991;2.1699,.8212,-1.2559;2.0135,1.7175,-.9189;-1.809,1.3208,-.7658;-1.4845,1.9684,-.0315;2.8982,.3617,-.64;-2.642,.8257,-.4174;-.9549,2.8842,1.0299;-1.6939,3.1851,1.5725;3.8383,-.2926,.1955;3.3747,-1.0211,.6284;-3.8043,.0341,.1216;-4.3261,-.285,-.6245;-.1175,-1.0175,-1.7313; 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 1633 GEPOL Volume 1066.6646 GEPOL Surface-area 816.9590 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16602087 678.56437882 -1460.73039969 -2421.30342282 960.57302313 -0.16500690 -1559.39636626 777.23034539 2.00635034 46.000001720493 46.000001720493 92.000003440985 -49.262286364545 -4.187878158644 -53.450164523189 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 -681.5232 -681.5203 -681.4944 -532.2885 -531.8636 -531.3933 -531.1448 -531.1234 -531.0154 -192.0603 -35.5533 -34.2555 -34.2031 -32.6843 -32.3445 -31.2770 -31.1017 -30.9328 -30.5102 -17.7998 -17.7811 -17.5303 -17.4738 -17.3731 -16.8617 -16.6390 -16.6288 -16.0074 -15.1998 -15.0844 -14.0524 -13.7182 -13.2384 -12.9787 -12.8212 -12.8105 -12.7425 -12.6111 -12.0401 -11.9309 -11.4623 -11.4234 -11.1990 -11.0015 -10.8790 -10.6890 2.7297 3.3534 3.7982 4.2532 4.6678 5.5658 5.7509 5.8977 6.6194 7.3172 7.6256 7.9322 8.8085 9.0826 9.6810 9.7609 10.5398 11.6595 13.3066 13.6184 15.0634 20.6920 21.5377 21.7985 22.1525 22.8059 23.5802 23.9032 24.3283 24.3629 24.5950 25.7377 25.8107 26.0941 26.1406 26.5603 27.0612 27.6647 28.1646 28.3989 28.9017 29.6267 30.1540 30.4822 30.9654 31.3257 31.5025 31.5764 31.9719 32.2173 32.3986 32.8149 33.0543 33.3786 33.6359 33.9348 34.7756 35.1023 35.3907 35.7853 36.1969 36.7206 37.1246 37.5055 37.8467 38.4671 39.8518 40.2304 40.5393 44.9879 45.9293 46.0336 46.2130 46.3168 46.5242 46.8781 46.9858 47.1718 47.4069 47.4367 47.5988 47.7540 47.8080 48.0337 48.6625 48.7198 48.8641 49.0884 49.1290 49.5755 49.7407 49.9108 51.6847 52.1128 52.6856 53.0812 55.0997 56.4332 60.9912 64.6067 64.6917 64.8829 66.6493 67.0827 67.5042 68.4036 69.9918 71.5567 71.9467 72.1852 72.2813 73.0767 75.9655 77.3763 78.0830 78.9891 83.4345 87.9806 88.7758 89.0148 270.3460 687.1222 688.4936 691.0602 694.4393 697.0064 697.7335 890.6764 891.5149 899.6794 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 0.713354 -0.401347 -0.404166 -0.404699 -0.797549 0.529651 0.542498 0.497157 0.487596 0.484829 -0.848568 0.521635 -0.889753 0.514611 0.528421 0.513621 -0.854777 0.489768 -0.852452 0.496562 -0.857327 0.488999 0.501936 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 4.2866 9.4013 9.4042 9.4047 8.7975 0.4703 0.4575 0.5028 0.5124 0.5152 8.8486 0.4784 8.8898 0.4854 0.4716 0.4864 8.8548 0.5102 8.8525 0.5034 8.8573 0.5110 0.4981 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 0.7134 -0.4013 -0.4042 -0.4047 -0.7975 0.5297 0.5425 0.4972 0.4876 0.4848 -0.8486 0.5216 -0.8898 0.5146 0.5284 0.5136 -0.8548 0.4898 -0.8525 0.4966 -0.8573 0.4890 0.5019 3.6510 1.0005 0.9922 0.9946 1.8833 0.7437 0.7260 0.7387 0.7496 0.7575 1.7686 0.7180 1.7133 0.7599 0.7390 0.7623 1.7298 0.7454 1.7416 0.7448 1.7269 0.7460 0.7306 3.6510 1.0005 0.9922 0.9946 1.8833 0.7437 0.7260 0.7387 0.7496 0.7575 1.7686 0.7180 1.7133 0.7599 0.7390 0.7623 1.7298 0.7454 1.7416 0.7448 1.7269 0.7460 0.7306 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9498 0.9492 0.9489 0.7315 0.1708 0.2093 0.7230 0.5680 0.5115 0.7388 0.7440 0.7381 0.7159 0.4902 0.5375 0.5395 0.2226 0.2485 0.2216 0.7458 0.7290 0.7467 0 1 0 2 0 3 0 4 4 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 -0.008368562 -782.104659494314 -1.35241 1.55905 0.20664 14.25279 -11.55156 2.70123 -5.02172 3.48009 -1.54163 3.11705 7.92291 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:.0969,-1.3762,.2916;-1.139,-1.9917,.4921;.3977,-.5396,1.3619;1.0808,-2.3556,.1484;.0493,-.5105,-.9247;-1.09,.6217,-.8701;1.2891,.2907,-1.1462;4.5017,-.7182,-.3622;-.4281,2.3328,1.6211;-3.4098,-.7618,.4991;2.1699,.8212,-1.2559;2.0135,1.7175,-.9189;-1.809,1.3208,-.7658;-1.4845,1.9684,-.0315;2.8982,.3617,-.64;-2.642,.8257,-.4174;-.9549,2.8842,1.0299;-1.6939,3.1851,1.5725;3.8383,-.2926,.1955;3.3747,-1.0211,.6284;-3.8043,.0341,.1216;-4.3261,-.285,-.6245;-.1175,-1.0175,-1.7313; 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 678.5643788218 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 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.034 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:.0969,-1.3762,.2916;-1.139,-1.9917,.4921;.3977,-.5396,1.3619;1.0808,-2.3556,.1484;.0493,-.5105,-.9247;-1.09,.6217,-.8701;1.2891,.2907,-1.1462;4.5017,-.7182,-.3622;-.4281,2.3328,1.6211;-3.4098,-.7618,.4991;2.1699,.8212,-1.2559;2.0135,1.7175,-.9189;-1.809,1.3208,-.7658;-1.4845,1.9684,-.0315;2.8982,.3617,-.64;-2.642,.8257,-.4174;-.9549,2.8842,1.0299;-1.6939,3.1851,1.5725;3.8383,-.2926,.1955;3.3747,-1.0211,.6284;-3.8043,.0341,.1216;-4.3261,-.285,-.6245;-.1175,-1.0175,-1.7313; 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 1633 GEPOL Volume 1066.6646 GEPOL Surface-area 816.9590 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16603628 678.56437882 -1460.73041510 -2421.30433902 960.57392391 -0.16500692 -1559.39740370 777.23136742 2.00634903 46.000001721246 46.000001721246 92.000003442492 -49.262314505953 -4.187879309183 -53.450193815136 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 -681.5234 -681.5208 -681.4945 -532.2898 -531.8643 -531.3961 -531.1459 -531.1271 -531.0142 -192.0604 -35.5534 -34.2556 -34.2033 -32.6848 -32.3448 -31.2783 -31.1028 -30.9338 -30.5098 -17.8000 -17.7815 -17.5306 -17.4739 -17.3730 -16.8628 -16.6401 -16.6296 -16.0074 -15.2000 -15.0844 -14.0528 -13.7188 -13.2388 -12.9796 -12.8218 -12.8107 -12.7430 -12.6114 -12.0402 -11.9309 -11.4623 -11.4236 -11.1998 -11.0022 -10.8798 -10.6887 2.7294 3.3529 3.7979 4.2530 4.6677 5.5655 5.7505 5.8974 6.6192 7.3169 7.6256 7.9320 8.8083 9.0823 9.6807 9.7606 10.5398 11.6596 13.3065 13.6183 15.0634 20.6918 21.5376 21.7982 22.1522 22.8055 23.5798 23.9029 24.3279 24.3627 24.5948 25.7374 25.8099 26.0930 26.1403 26.5600 27.0609 27.6640 28.1642 28.3987 28.9019 29.6265 30.1534 30.4818 30.9651 31.3252 31.5023 31.5759 31.9712 32.2168 32.3983 32.8146 33.0542 33.3785 33.6358 33.9346 34.7755 35.1021 35.3905 35.7852 36.1967 36.7205 37.1245 37.5054 37.8466 38.4668 39.8519 40.2303 40.5393 44.9878 45.9290 46.0334 46.2129 46.3167 46.5240 46.8777 46.9855 47.1712 47.4062 47.4358 47.5980 47.7534 47.8072 48.0331 48.6617 48.7195 48.8637 49.0882 49.1290 49.5754 49.7405 49.9106 51.6843 52.1126 52.6852 53.0809 55.0996 56.4333 60.9913 64.6058 64.6909 64.8821 66.6493 67.0829 67.5041 68.4034 69.9918 71.5567 71.9458 72.1846 72.2804 73.0767 75.9653 77.3761 78.0827 78.9887 83.4347 87.9806 88.7757 89.0148 270.3459 687.1206 688.4916 691.0580 694.4392 697.0056 697.7328 890.6763 891.5146 899.6792 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 0.713352 -0.401348 -0.404168 -0.404696 -0.797526 0.529651 0.542496 0.497165 0.487603 0.484842 -0.848584 0.521639 -0.889758 0.514607 0.528423 0.513633 -0.854788 0.489778 -0.852486 0.496584 -0.857374 0.489027 0.501928 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 4.2866 9.4013 9.4042 9.4047 8.7975 0.4703 0.4575 0.5028 0.5124 0.5152 8.8486 0.4784 8.8898 0.4854 0.4716 0.4864 8.8548 0.5102 8.8525 0.5034 8.8574 0.5110 0.4981 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 0.7134 -0.4013 -0.4042 -0.4047 -0.7975 0.5297 0.5425 0.4972 0.4876 0.4848 -0.8486 0.5216 -0.8898 0.5146 0.5284 0.5136 -0.8548 0.4898 -0.8525 0.4966 -0.8574 0.4890 0.5019 3.6510 1.0005 0.9922 0.9946 1.8834 0.7437 0.7260 0.7387 0.7496 0.7574 1.7686 0.7180 1.7133 0.7599 0.7390 0.7623 1.7298 0.7454 1.7415 0.7448 1.7269 0.7460 0.7306 3.6510 1.0005 0.9922 0.9946 1.8834 0.7437 0.7260 0.7387 0.7496 0.7574 1.7686 0.7180 1.7133 0.7599 0.7390 0.7623 1.7298 0.7454 1.7415 0.7448 1.7269 0.7460 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9498 0.9492 0.9489 0.7315 0.1708 0.2094 0.7230 0.5680 0.5115 0.7388 0.7440 0.7381 0.7159 0.4902 0.5375 0.5395 0.2226 0.2485 0.2216 0.7458 0.7290 0.7467 0 1 0 2 0 3 0 4 4 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 -0.008368562 -782.104674903929 -1.35241 1.55893 0.20652 14.25279 -11.55155 2.70124 -5.02172 3.48005 -1.54167 3.11706 7.92295