Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9498,1.3548,1.1959;1.7089,.6681,1.2102;1.2002,2.0634,.4958;2.3868,-1.1979,1.5478;.5947,1.2577,-2.4694;-.1993,1.0234,-1.9642;-.9839,.0531,.2921;.1198,.8256,.8266;1.2012,.5137,-2.2849;-1.8169,.5415,.4865;2.7666,-.4457,1.0728;2.6565,-.6775,.1248;-3.257,1.467,.7523;-3.3458,1.5333,1.7094;-3.9399,.8374,.5041;1.5288,3.0239,-.6342;2.492,3.0521,-.7076;1.2305,2.4693,-1.3962;2.0799,-.9459,-1.5379;1.263,-1.4063,-1.2815;2.5746,-1.5702,-2.0846;-1.0306,-1.3759,.5261;-2.339,-1.8664,.4635;-.2752,-2.0433,-.4847;-.472,-1.7142,1.7749; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 799.7248783532 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.957e-02 Time for diagonalization 0.011 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 0.025 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9498,1.3548,1.1959;1.7089,.6681,1.2102;1.2002,2.0634,.4958;2.3868,-1.1979,1.5478;.5947,1.2577,-2.4694;-.1993,1.0234,-1.9642;-.9839,.0531,.2921;.1198,.8256,.8266;1.2012,.5137,-2.2849;-1.8169,.5415,.4865;2.7666,-.4457,1.0728;2.6565,-.6775,.1248;-3.257,1.467,.7523;-3.3458,1.5333,1.7094;-3.9399,.8374,.5041;1.5288,3.0239,-.6342;2.492,3.0521,-.7076;1.2305,2.4693,-1.3962;2.0799,-.9459,-1.5379;1.263,-1.4063,-1.2815;2.5746,-1.5702,-2.0846;-1.0306,-1.3759,.5261;-2.339,-1.8664,.4635;-.2752,-2.0433,-.4847;-.472,-1.7142,1.7749; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1788 GEPOL Volume 1159.8232 GEPOL Surface-area 868.4730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -858.02064194 799.72487835 -1657.74552030 -2783.21364029 1125.46812000 -0.07969030 -1710.66315815 852.64251621 2.00630760 51.000023584731 51.000023584731 102.000047169463 -54.232426380476 -4.634809159343 -58.867235539819 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4687 -681.2410 -681.1712 -531.3938 -530.7436 -530.6171 -530.6146 -530.5386 -530.2828 -529.9718 -191.7354 -35.2489 -33.9929 -33.8707 -31.8566 -30.7534 -30.6186 -30.5620 -30.2850 -30.0027 -29.6201 -17.2287 -17.1048 -16.8806 -16.5690 -16.2138 -16.1728 -16.1629 -15.8516 -15.6031 -14.8948 -14.7726 -13.5949 -13.0845 -13.0104 -12.6808 -12.6322 -12.6289 -12.5426 -12.3203 -12.1349 -11.7526 -11.6490 -11.2088 -10.8765 -10.5578 -10.4571 -10.4203 -10.3087 -10.1110 -9.9259 2.8538 3.7094 4.2421 4.5060 5.1423 6.0939 6.4945 6.5643 7.1697 7.4077 7.7883 8.1358 8.4600 8.6487 8.9140 9.8487 10.0025 10.9476 12.5622 13.2211 14.1152 15.0041 20.8084 22.2430 22.5225 23.0725 23.3745 23.8863 24.2919 24.5682 25.0457 25.1663 25.6081 25.8351 26.2584 26.4511 26.9431 27.0259 27.5674 27.9785 28.6717 29.3122 29.5826 30.1008 30.4136 30.7364 30.9570 31.0896 31.4599 31.6128 31.7940 32.1205 32.4446 32.7066 32.9990 33.1055 33.7069 33.8105 34.0988 34.9177 35.1009 35.1699 35.4856 35.6094 36.3375 36.6739 37.2304 37.6388 37.8775 38.2284 38.7758 40.1248 40.9665 42.2947 44.8478 46.1435 46.4446 46.9134 46.9945 47.4443 47.6811 47.7142 47.9271 47.9828 48.1087 48.2642 48.2988 48.4169 48.5714 48.6077 48.6863 48.8965 48.9706 49.2207 49.3188 49.4005 49.7834 50.2770 50.9933 51.1963 51.7207 52.6019 52.9320 53.1557 53.9317 54.1495 55.8522 57.1547 63.0416 65.0332 65.8514 66.0423 66.7132 67.6346 68.3435 68.5807 69.9284 71.0520 72.5826 72.8834 73.1292 73.7841 74.1088 74.3558 75.8847 77.8673 79.6966 84.0712 87.1792 88.8769 89.1387 270.8002 688.4823 688.6929 690.0112 693.7435 694.5846 696.9445 698.9267 889.9866 891.0500 898.3606 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.910362 0.500423 0.498909 0.474127 -0.902564 0.455126 -0.814538 0.523575 0.462388 0.492700 -0.893396 0.473447 -0.865645 0.474044 0.473399 -0.899152 0.473475 0.470650 -0.879965 0.480795 0.480535 0.690407 -0.412263 -0.426133 -0.419984 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9104 0.4996 0.5011 0.5259 8.9026 0.5449 8.8145 0.4764 0.5376 0.5073 8.8934 0.5266 8.8656 0.5260 0.5266 8.8992 0.5265 0.5293 8.8800 0.5192 0.5195 4.3096 9.4123 9.4261 9.4200 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9104 0.5004 0.4989 0.4741 -0.9026 0.4551 -0.8145 0.5236 0.4624 0.4927 -0.8934 0.4734 -0.8656 0.4740 0.4734 -0.8992 0.4735 0.4707 -0.8800 0.4808 0.4805 0.6904 -0.4123 -0.4261 -0.4200 1.6745 0.7780 0.7813 0.7633 1.6470 0.7887 1.8258 0.7455 0.8058 0.7769 1.6805 0.7979 1.6933 0.7595 0.7610 1.6710 0.7611 0.8039 1.7175 0.7815 0.7554 3.6773 0.9820 0.9765 0.9740 1.6745 0.7780 0.7813 0.7633 1.6470 0.7887 1.8258 0.7455 0.8058 0.7769 1.6805 0.7979 1.6933 0.7595 0.7610 1.6710 0.7611 0.8039 1.7175 0.7815 0.7554 3.6773 0.9820 0.9765 0.9740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5552 0.5451 0.5039 0.2231 0.2344 0.7561 0.7594 0.6909 0.1613 0.2350 0.6144 0.8899 0.1150 0.1528 0.6606 0.1363 0.7611 0.7599 0.7609 0.6420 0.6769 0.7540 0.9462 0.8446 0.9328 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009991881 -857.946149956666 10.92498 -9.30223 1.62275 15.51344 -14.55432 0.95911 -5.42841 4.93905 -0.48936 1.94749 4.95011 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9547,1.3515,1.196;1.7152,.6669,1.2075;1.2009,2.0595,.493;2.4015,-1.1945,1.5513;.6018,1.2635,-2.4774;-.2007,1.0334,-1.9929;-.9795,.0561,.2936;.124,.8223,.8343;1.1984,.5165,-2.2831;-1.8152,.5426,.4799;2.7753,-.443,1.0757;2.6635,-.6753,.1279;-3.2507,1.4522,.7597;-3.3396,1.5248,1.7161;-3.9469,.8355,.509;1.525,3.0203,-.6361;2.4859,3.0523,-.7104;1.2282,2.4659,-1.3981;2.0785,-.9455,-1.5337;1.2724,-1.4186,-1.2698;2.5719,-1.5621,-2.0858;-1.0418,-1.3737,.5275;-2.353,-1.8529,.4491;-.2771,-2.0381,-.4745;-.4991,-1.7183,1.7786; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 799.7942548141 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.948e-02 Time for diagonalization 0.012 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 0.023 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9547,1.3515,1.196;1.7152,.6669,1.2075;1.2009,2.0595,.493;2.4015,-1.1945,1.5513;.6018,1.2635,-2.4774;-.2007,1.0334,-1.9929;-.9795,.0561,.2936;.124,.8223,.8343;1.1984,.5165,-2.2831;-1.8152,.5426,.4799;2.7753,-.443,1.0757;2.6635,-.6753,.1279;-3.2507,1.4522,.7597;-3.3396,1.5248,1.7161;-3.9469,.8355,.509;1.525,3.0203,-.6361;2.4859,3.0523,-.7104;1.2282,2.4659,-1.3981;2.0785,-.9455,-1.5337;1.2724,-1.4186,-1.2698;2.5719,-1.5621,-2.0858;-1.0418,-1.3737,.5275;-2.353,-1.8529,.4491;-.2771,-2.0381,-.4745;-.4991,-1.7183,1.7786; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1790 GEPOL Volume 1159.2636 GEPOL Surface-area 869.4869 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02090868 799.79425481 -1657.81516349 -2783.39317482 1125.57801133 -0.07960589 -1710.70077734 852.67986866 2.00626383 51.000020524295 51.000020524295 102.000041048590 -54.237450149434 -4.635358751479 -58.872808900913 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4558 -681.2449 -681.1697 -531.3802 -530.7331 -530.6157 -530.6115 -530.5258 -530.2750 -529.9444 -191.7075 -35.2600 -33.9998 -33.8799 -31.8602 -30.7716 -30.6112 -30.5856 -30.3027 -30.0386 -29.5968 -17.2228 -17.1030 -16.8926 -16.5697 -16.2284 -16.1854 -16.1693 -15.8919 -15.6086 -14.8963 -14.7784 -13.6066 -13.0965 -13.0249 -12.6800 -12.6301 -12.6288 -12.5444 -12.3062 -12.1373 -11.7543 -11.6510 -11.2085 -10.8716 -10.5624 -10.4631 -10.4216 -10.3000 -10.1224 -9.9051 2.8700 3.7121 4.2540 4.5260 5.1666 6.0903 6.5002 6.5817 7.1813 7.4317 7.8008 8.1460 8.4824 8.6778 8.9333 9.8788 10.0392 10.9850 12.5699 13.2477 14.1266 15.0452 20.8027 22.2377 22.5308 23.0728 23.3865 23.8775 24.2931 24.5748 25.0404 25.1778 25.6134 25.8380 26.2860 26.4445 26.9662 27.0312 27.5614 27.9935 28.6672 29.3297 29.5875 30.0828 30.4181 30.7464 30.9508 31.0648 31.4510 31.6446 31.8095 32.1405 32.4618 32.7300 33.0070 33.0769 33.7060 33.8115 34.1107 34.9209 35.0790 35.1919 35.4910 35.5977 36.2712 36.6777 37.2212 37.6313 37.8784 38.2201 38.8045 40.1518 40.9860 42.2934 44.8942 46.1954 46.4422 46.9197 47.0115 47.4221 47.7054 47.7175 47.9156 47.9715 48.0997 48.2494 48.2855 48.4122 48.5654 48.5919 48.6655 48.8847 48.9729 49.2191 49.3619 49.3900 49.7694 50.3102 51.0433 51.2208 51.7752 52.6286 52.9087 53.1692 53.9406 54.1727 55.8233 57.1872 63.0274 65.0230 65.9712 66.1615 66.8385 67.6905 68.4539 68.6397 70.0749 71.0779 72.5587 72.9634 73.2144 73.8692 74.1582 74.4089 75.9796 77.9156 79.8503 84.0490 87.2664 88.9438 89.1790 270.8846 688.4924 688.6903 690.0407 693.7701 694.6268 697.0170 698.9656 890.0670 891.0660 898.4183 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.910738 0.500371 0.498879 0.474343 -0.901735 0.455532 -0.817003 0.523629 0.462446 0.493291 -0.893028 0.473472 -0.865625 0.474308 0.473713 -0.899441 0.473295 0.470981 -0.879229 0.480438 0.480199 0.686971 -0.412208 -0.424627 -0.418235 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9107 0.4996 0.5011 0.5257 8.9017 0.5445 8.8170 0.4764 0.5376 0.5067 8.8930 0.5265 8.8656 0.5257 0.5263 8.8994 0.5267 0.5290 8.8792 0.5196 0.5198 4.3130 9.4122 9.4246 9.4182 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9107 0.5004 0.4989 0.4743 -0.9017 0.4555 -0.8170 0.5236 0.4624 0.4933 -0.8930 0.4735 -0.8656 0.4743 0.4737 -0.8994 0.4733 0.4710 -0.8792 0.4804 0.4802 0.6870 -0.4122 -0.4246 -0.4182 1.6735 0.7780 0.7813 0.7627 1.6483 0.7877 1.8226 0.7459 0.8059 0.7760 1.6809 0.7979 1.6936 0.7593 0.7609 1.6707 0.7612 0.8037 1.7181 0.7817 0.7556 3.6821 0.9823 0.9777 0.9761 1.6735 0.7780 0.7813 0.7627 1.6483 0.7877 1.8226 0.7459 0.8059 0.7760 1.6809 0.7979 1.6936 0.7593 0.7609 1.6707 0.7612 0.8037 1.7181 0.7817 0.7556 3.6821 0.9823 0.9777 0.9761 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5550 0.5445 0.5040 0.2234 0.2349 0.7564 0.7603 0.6912 0.1622 0.2353 0.6137 0.8891 0.1149 0.1530 0.6609 0.1359 0.7606 0.7595 0.7611 0.6409 0.6782 0.7544 0.9461 0.8473 0.9360 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009977547 -857.946524595354 11.02461 -9.39872 1.62589 15.48503 -14.52604 0.95899 -5.44058 4.93596 -0.50461 1.95392 4.96647 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9652,1.3454,1.1972;1.7252,.6608,1.2112;1.2114,2.0501,.4895;2.4426,-1.1871,1.5635;.6219,1.2731,-2.5004;-.203,1.0512,-2.0566;-.9756,.0635,.3017;.1325,.8208,.8412;1.2011,.52,-2.2837;-1.8156,.5475,.4785;2.7992,-.4339,1.0812;2.6855,-.6728,.1356;-3.2466,1.4263,.7751;-3.3264,1.5006,1.7318;-3.9571,.8245,.5231;1.5153,3.0118,-.6399;2.4737,3.0554,-.7187;1.2204,2.4595,-1.4046;2.0794,-.9446,-1.5213;1.2792,-1.4256,-1.2575;2.5664,-1.5525,-2.0855;-1.0666,-1.3688,.5286;-2.3851,-1.8214,.4127;-.2841,-2.0334,-.4541;-.5652,-1.7294,1.7892; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.9773618925 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.949e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.031 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9652,1.3454,1.1972;1.7252,.6608,1.2112;1.2114,2.0501,.4895;2.4426,-1.1871,1.5635;.6219,1.2731,-2.5004;-.203,1.0512,-2.0566;-.9756,.0635,.3017;.1325,.8208,.8412;1.2011,.52,-2.2837;-1.8156,.5475,.4785;2.7992,-.4339,1.0812;2.6855,-.6728,.1356;-3.2466,1.4263,.7751;-3.3264,1.5006,1.7318;-3.9571,.8245,.5231;1.5153,3.0118,-.6399;2.4737,3.0554,-.7187;1.2204,2.4595,-1.4046;2.0794,-.9446,-1.5213;1.2792,-1.4256,-1.2575;2.5664,-1.5525,-2.0855;-1.0666,-1.3688,.5286;-2.3851,-1.8214,.4127;-.2841,-2.0334,-.4541;-.5652,-1.7294,1.7892; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1784 GEPOL Volume 1159.8967 GEPOL Surface-area 872.2950 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02082422 798.97736189 -1656.99818611 -2781.86914761 1124.87096149 -0.07993019 -1710.74314350 852.72231928 2.00621363 51.000009544080 51.000009544080 102.000019088160 -54.242606298376 -4.635843891394 -58.878450189770 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4521 -681.2390 -681.1726 -531.3680 -530.7466 -530.6300 -530.6199 -530.5263 -530.3143 -529.8632 -191.6829 -35.2691 -34.0074 -33.8870 -31.8594 -30.7916 -30.6177 -30.6066 -30.3215 -30.0715 -29.5378 -17.2071 -17.0900 -16.9036 -16.5605 -16.2440 -16.2028 -16.1917 -15.9392 -15.6014 -14.8949 -14.7789 -13.6240 -13.1111 -13.0460 -12.6799 -12.6259 -12.6189 -12.5449 -12.2935 -12.1412 -11.7584 -11.6513 -11.2078 -10.8561 -10.5711 -10.4716 -10.4266 -10.2884 -10.1448 -9.8592 2.8763 3.7167 4.2495 4.5334 5.1745 6.0831 6.4809 6.5966 7.2008 7.4457 7.7943 8.1633 8.4755 8.7200 8.9505 9.9207 10.0969 11.0067 12.5773 13.2707 14.0948 15.0786 20.7882 22.2206 22.5512 23.0796 23.3963 23.8543 24.2753 24.5880 25.0169 25.1838 25.6005 25.8378 26.3001 26.4297 26.9785 27.0288 27.5377 28.0057 28.6354 29.3509 29.5796 30.0587 30.4057 30.7734 30.9200 31.0445 31.4313 31.6709 31.8538 32.1637 32.4656 32.7592 32.9923 33.0369 33.7181 33.7719 34.1121 34.8912 34.9990 35.2366 35.4432 35.5651 36.0758 36.6839 37.1272 37.6176 37.8570 38.1791 38.8123 40.1767 41.0901 42.3152 44.9576 46.2453 46.4512 46.9259 47.0160 47.3977 47.7180 47.7419 47.8984 47.9584 48.0900 48.2297 48.2623 48.3959 48.5525 48.5727 48.6433 48.8667 48.9741 49.2073 49.3478 49.4011 49.7350 50.3447 51.0699 51.2393 51.8450 52.6437 52.8368 53.1883 53.9470 54.2255 55.7484 57.1773 62.9602 65.0144 66.1229 66.3187 66.9169 67.7132 68.5364 68.6301 70.2136 71.0574 72.5533 73.0206 73.2503 73.8411 74.2630 74.4596 76.1101 77.9797 80.0801 83.9623 87.3496 88.9774 89.2376 270.9521 688.4728 688.6527 690.0503 693.7620 694.6702 697.1392 699.0131 890.1609 891.0435 898.4495 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911675 0.500531 0.498992 0.475013 -0.901099 0.457099 -0.820493 0.523275 0.462907 0.493995 -0.892887 0.473767 -0.865722 0.474936 0.474248 -0.900459 0.473258 0.471755 -0.878286 0.480010 0.480118 0.682964 -0.413613 -0.422493 -0.416140 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9117 0.4995 0.5010 0.5250 8.9011 0.5429 8.8205 0.4767 0.5371 0.5060 8.8929 0.5262 8.8657 0.5251 0.5258 8.9005 0.5267 0.5282 8.8783 0.5200 0.5199 4.3170 9.4136 9.4225 9.4161 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9117 0.5005 0.4990 0.4750 -0.9011 0.4571 -0.8205 0.5233 0.4629 0.4940 -0.8929 0.4738 -0.8657 0.4749 0.4742 -0.9005 0.4733 0.4718 -0.8783 0.4800 0.4801 0.6830 -0.4136 -0.4225 -0.4161 1.6715 0.7779 0.7808 0.7612 1.6496 0.7849 1.8179 0.7468 0.8056 0.7747 1.6812 0.7974 1.6942 0.7588 0.7608 1.6695 0.7612 0.8031 1.7189 0.7817 0.7555 3.6880 0.9805 0.9798 0.9789 1.6715 0.7779 0.7808 0.7612 1.6496 0.7849 1.8179 0.7468 0.8056 0.7747 1.6812 0.7974 1.6942 0.7588 0.7608 1.6695 0.7612 0.8031 1.7189 0.7817 0.7555 3.6880 0.9805 0.9798 0.9789 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5547 0.5433 0.5042 0.2236 0.2358 0.7569 0.7614 0.6909 0.1639 0.2361 0.6125 0.8886 0.1146 0.1535 0.6616 0.1347 0.7598 0.7587 0.7611 0.6387 0.6809 0.7546 0.9435 0.8522 0.9409 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009929646 -857.946745816284 11.27988 -9.61499 1.66489 15.42701 -14.47597 0.95104 -5.45411 4.91417 -0.53994 1.99195 5.06314 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9818,1.3376,1.1994;1.7505,.6627,1.2056;1.2085,2.0442,.4847;2.5003,-1.177,1.5864;.6582,1.2854,-2.5361;-.2091,1.0784,-2.1603;-.9718,.0731,.3129;.1459,.8095,.8587;1.2065,.5187,-2.2822;-1.813,.5588,.4868;2.8345,-.4223,1.09;2.7146,-.6731,.1485;-3.2492,1.3987,.7981;-3.313,1.4633,1.7567;-3.9639,.8029,.5463;1.5023,2.9995,-.646;2.4594,3.0623,-.7278;1.2148,2.4475,-1.4149;2.0811,-.9418,-1.5027;1.2864,-1.4294,-1.2369;2.5587,-1.5395,-2.0859;-1.1022,-1.3616,.5262;-2.4328,-1.774,.3612;-.2996,-2.0345,-.4302;-.655,-1.7483,1.7991; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.9993178196 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.950e-02 Time for diagonalization 0.012 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 0.022 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9818,1.3376,1.1994;1.7505,.6627,1.2056;1.2085,2.0442,.4847;2.5003,-1.177,1.5864;.6582,1.2854,-2.5361;-.2091,1.0784,-2.1603;-.9718,.0731,.3129;.1459,.8095,.8587;1.2065,.5187,-2.2822;-1.813,.5588,.4868;2.8345,-.4223,1.09;2.7146,-.6731,.1485;-3.2492,1.3987,.7981;-3.313,1.4633,1.7567;-3.9639,.8029,.5463;1.5023,2.9995,-.646;2.4594,3.0623,-.7278;1.2148,2.4475,-1.4149;2.0811,-.9418,-1.5027;1.2864,-1.4294,-1.2369;2.5587,-1.5395,-2.0859;-1.1022,-1.3616,.5262;-2.4328,-1.774,.3612;-.2996,-2.0345,-.4302;-.655,-1.7483,1.7991; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1784 GEPOL Volume 1162.3540 GEPOL Surface-area 875.9030 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02048761 796.99931782 -1655.01980543 -2778.04270123 1123.02289580 -0.08052612 -1710.72261251 852.70212490 2.00623707 50.999981792326 50.999981792326 101.999963584653 -54.240674313813 -4.635665855263 -58.876340169076 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4473 -681.2278 -681.1671 -531.3416 -530.7538 -530.6279 -530.6192 -530.5056 -530.3367 -529.8531 -191.6764 -35.2556 -34.0024 -33.8717 -31.8375 -30.7928 -30.6231 -30.5994 -30.3219 -30.0419 -29.5024 -17.1882 -17.0634 -16.9051 -16.5416 -16.2423 -16.2257 -16.1927 -15.9362 -15.5792 -14.8746 -14.7674 -13.6373 -13.1075 -13.0570 -12.6723 -12.6106 -12.5904 -12.5304 -12.2823 -12.1305 -11.7511 -11.6477 -11.2016 -10.8470 -10.5717 -10.4747 -10.4172 -10.2793 -10.1456 -9.8405 2.8678 3.7257 4.2216 4.5242 5.1539 6.0764 6.4236 6.5913 7.2105 7.4567 7.7604 8.1740 8.4228 8.7398 8.9768 9.9723 10.1244 11.0089 12.5616 13.2512 14.0166 15.0472 20.7889 22.2210 22.5712 23.0809 23.3919 23.8377 24.2472 24.6284 24.9335 25.1809 25.5586 25.8348 26.2642 26.4303 26.9318 27.0304 27.5158 28.0136 28.5617 29.3758 29.5600 30.0422 30.3889 30.8003 30.9072 31.0330 31.4270 31.6729 31.9088 32.1959 32.4380 32.8165 32.9401 33.0176 33.6778 33.7594 34.0830 34.7415 34.9522 35.3025 35.3353 35.5718 35.8778 36.6831 36.9441 37.5670 37.8285 38.1073 38.8258 40.1784 41.1800 42.3440 44.9632 46.2595 46.4069 46.9485 47.0150 47.3762 47.7465 47.7532 47.8926 47.9673 48.0991 48.2034 48.2467 48.3819 48.5398 48.5844 48.6393 48.8265 48.9607 49.1529 49.3138 49.4039 49.7132 50.3450 51.0985 51.2546 51.8695 52.5858 52.7849 53.2023 53.9492 54.2837 55.6140 57.0790 62.8469 65.0207 66.2132 66.3676 66.8992 67.6831 68.4346 68.6406 70.2379 71.0123 72.6065 73.0743 73.1769 73.7268 74.1887 74.6116 76.1221 78.0846 80.1848 83.8008 87.3297 88.8795 89.3148 270.9097 688.4151 688.6241 690.0540 693.7558 694.7453 697.2068 699.0283 890.2377 890.9256 898.3978 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912945 0.500186 0.499216 0.475483 -0.899863 0.459230 -0.825068 0.523445 0.463177 0.494758 -0.892357 0.474077 -0.865492 0.475375 0.474445 -0.901661 0.472951 0.472420 -0.876425 0.479533 0.480220 0.683389 -0.417757 -0.420499 -0.415840 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9129 0.4998 0.5008 0.5245 8.8999 0.5408 8.8251 0.4766 0.5368 0.5052 8.8924 0.5259 8.8655 0.5246 0.5256 8.9017 0.5270 0.5276 8.8764 0.5205 0.5198 4.3166 9.4178 9.4205 9.4158 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9129 0.5002 0.4992 0.4755 -0.8999 0.4592 -0.8251 0.5234 0.4632 0.4948 -0.8924 0.4741 -0.8655 0.4754 0.4744 -0.9017 0.4730 0.4724 -0.8764 0.4795 0.4802 0.6834 -0.4178 -0.4205 -0.4158 1.6694 0.7783 0.7802 0.7601 1.6518 0.7809 1.8124 0.7469 0.8054 0.7732 1.6815 0.7967 1.6952 0.7584 0.7611 1.6677 0.7615 0.8027 1.7209 0.7816 0.7553 3.6884 0.9753 0.9821 0.9797 1.6694 0.7783 0.7802 0.7601 1.6518 0.7809 1.8124 0.7469 0.8054 0.7732 1.6815 0.7967 1.6952 0.7584 0.7611 1.6677 0.7615 0.8027 1.7209 0.7816 0.7553 3.6884 0.9753 0.9821 0.9797 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5546 0.5416 0.5040 0.2239 0.2367 0.7575 0.7632 0.6891 0.1669 0.2365 0.6116 0.8885 0.1156 0.1537 0.6625 0.1330 0.7592 0.7580 0.7614 0.6351 0.6841 0.7545 0.9370 0.8579 0.9435 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009852096 -857.946794167894 11.65017 -9.92295 1.72722 15.35453 -14.41800 0.93653 -5.43686 4.85528 -0.58157 2.04905 5.20826 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9858,1.3342,1.1971;1.7525,.6575,1.2143;1.2192,2.0363,.4799;2.525,-1.1711,1.5986;.6736,1.2853,-2.5534;-.2006,1.0871,-2.1942;-.9759,.074,.3183;.1499,.8078,.851;1.2129,.5165,-2.2851;-1.8133,.5633,.5027;2.8488,-.4153,1.0945;2.7249,-.6726,.1555;-3.2565,1.3995,.809;-3.3166,1.4501,1.7689;-3.9602,.794,.5549;1.4938,2.9943,-.65;2.4512,3.072,-.7305;1.2159,2.4398,-1.4221;2.079,-.9375,-1.4932;1.2841,-1.4247,-1.2274;2.555,-1.5334,-2.0812;-1.1153,-1.3603,.5211;-2.4494,-1.7596,.351;-.3148,-2.0367,-.4336;-.675,-1.7595,1.7917; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.2153012968 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.954e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.029 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9858,1.3342,1.1971;1.7525,.6575,1.2143;1.2192,2.0363,.4799;2.525,-1.1711,1.5986;.6736,1.2853,-2.5534;-.2006,1.0871,-2.1942;-.9759,.074,.3183;.1499,.8078,.851;1.2129,.5165,-2.2851;-1.8133,.5633,.5027;2.8488,-.4153,1.0945;2.7249,-.6726,.1555;-3.2565,1.3995,.809;-3.3166,1.4501,1.7689;-3.9602,.794,.5549;1.4938,2.9943,-.65;2.4512,3.072,-.7305;1.2159,2.4398,-1.4221;2.079,-.9375,-1.4932;1.2841,-1.4247,-1.2274;2.555,-1.5334,-2.0812;-1.1153,-1.3603,.5211;-2.4494,-1.7596,.351;-.3148,-2.0367,-.4336;-.675,-1.7595,1.7917; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1782 GEPOL Volume 1162.8692 GEPOL Surface-area 876.3755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02047680 796.21530130 -1654.23577809 -2776.48785269 1122.25207459 -0.08104970 -1710.72496694 852.70449015 2.00623427 50.999968902569 50.999968902569 101.999937805138 -54.240888662497 -4.635674576170 -58.876563238668 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4461 -681.2189 -681.1564 -531.3378 -530.7651 -530.6259 -530.6255 -530.5153 -530.3298 -529.8545 -191.6639 -35.2555 -33.9990 -33.8645 -31.8298 -30.7912 -30.6310 -30.5975 -30.3174 -30.0429 -29.5064 -17.1860 -17.0555 -16.8969 -16.5372 -16.2395 -16.2265 -16.1860 -15.9527 -15.5769 -14.8700 -14.7686 -13.6324 -13.1056 -13.0524 -12.6744 -12.6055 -12.5830 -12.5294 -12.2936 -12.1310 -11.7433 -11.6476 -11.1935 -10.8478 -10.5729 -10.4742 -10.4166 -10.2803 -10.1487 -9.8416 2.8649 3.7304 4.2162 4.5175 5.1569 6.0767 6.4000 6.5854 7.2246 7.4585 7.7548 8.1752 8.4120 8.7307 8.9864 9.9864 10.1185 10.9888 12.5821 13.2619 14.0115 15.0701 20.8016 22.1998 22.5812 23.0942 23.3819 23.8376 24.2259 24.6589 24.9443 25.1757 25.5604 25.8294 26.2572 26.4449 26.9216 27.0441 27.5226 28.0126 28.5420 29.3665 29.5409 30.0534 30.3833 30.8174 30.9155 31.0227 31.4343 31.6535 31.9090 32.1985 32.4294 32.8232 32.8966 33.0019 33.6488 33.7758 34.0717 34.6918 34.9160 35.2756 35.3398 35.5843 35.8236 36.6740 36.8794 37.5708 37.8350 38.0948 38.8106 40.1714 41.2747 42.3961 44.9773 46.3081 46.4570 46.9480 47.0143 47.3897 47.7308 47.7574 47.8849 47.9684 48.1030 48.1964 48.2539 48.3747 48.5392 48.5872 48.6431 48.8226 48.9582 49.1588 49.3251 49.4567 49.7201 50.3411 51.0439 51.2525 51.8375 52.5692 52.7595 53.1779 53.9615 54.3047 55.6144 57.0684 62.8964 65.0285 66.2738 66.3528 66.9509 67.6772 68.3645 68.6508 70.1994 71.0011 72.6508 73.0268 73.1917 73.6927 74.1879 74.6385 76.0430 78.0966 80.2092 83.8025 87.3240 88.8834 89.3863 270.9424 688.4081 688.6304 690.0574 693.7669 694.7704 697.2047 699.0294 890.2837 890.9114 898.3875 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.913261 0.500227 0.499254 0.475574 -0.899747 0.459820 -0.824426 0.523257 0.463410 0.494447 -0.892337 0.474117 -0.865408 0.475311 0.474160 -0.902059 0.473033 0.472491 -0.876031 0.479591 0.480435 0.682034 -0.418345 -0.420217 -0.415329 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9133 0.4998 0.5007 0.5244 8.8997 0.5402 8.8244 0.4767 0.5366 0.5056 8.8923 0.5259 8.8654 0.5247 0.5258 8.9021 0.5270 0.5275 8.8760 0.5204 0.5196 4.3180 9.4183 9.4202 9.4153 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9133 0.5002 0.4993 0.4756 -0.8997 0.4598 -0.8244 0.5233 0.4634 0.4944 -0.8923 0.4741 -0.8654 0.4753 0.4742 -0.9021 0.4730 0.4725 -0.8760 0.4796 0.4804 0.6820 -0.4183 -0.4202 -0.4153 1.6688 0.7784 0.7799 0.7599 1.6522 0.7796 1.8127 0.7469 0.8053 0.7733 1.6816 0.7965 1.6953 0.7584 0.7615 1.6671 0.7614 0.8027 1.7215 0.7814 0.7551 3.6902 0.9743 0.9823 0.9802 1.6688 0.7784 0.7799 0.7599 1.6522 0.7796 1.8127 0.7469 0.8053 0.7733 1.6816 0.7965 1.6953 0.7584 0.7615 1.6671 0.7614 0.8027 1.7215 0.7814 0.7551 3.6902 0.9743 0.9823 0.9802 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5547 0.5409 0.5041 0.2239 0.2373 0.7577 0.7638 0.6881 0.1680 0.2363 0.6121 0.8902 0.1164 0.1536 0.6630 0.1324 0.7593 0.7580 0.7613 0.6340 0.6847 0.7543 0.9357 0.8589 0.9449 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009824202 -857.946870487003 11.80249 -10.01747 1.78502 15.34176 -14.41820 0.92357 -5.37885 4.80722 -0.57164 2.08950 5.31110 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9847,1.3331,1.1934;1.7564,.6618,1.213;1.2115,2.0366,.4749;2.532,-1.1658,1.6074;.6895,1.2795,-2.5611;-.1843,1.0821,-2.2107;-.9821,.0702,.3211;.1501,.8004,.8469;1.2243,.5097,-2.2916;-1.8126,.5651,.5207;2.8552,-.4113,1.1003;2.7279,-.6705,.1626;-3.2642,1.414,.8233;-3.3314,1.4455,1.7836;-3.95,.7922,.5601;1.4908,2.9919,-.6539;2.4488,3.0741,-.7311;1.2177,2.4382,-1.4292;2.0761,-.932,-1.4863;1.2745,-1.4104,-1.2243;2.5528,-1.5331,-2.0694;-1.1196,-1.3623,.5128;-2.4541,-1.7581,.3534;-.3321,-2.0382,-.4536;-.6681,-1.7718,1.7753; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 795.8326446229 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.948e-02 Time for diagonalization 0.012 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 0.023 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9847,1.3331,1.1934;1.7564,.6618,1.213;1.2115,2.0366,.4749;2.532,-1.1658,1.6074;.6895,1.2795,-2.5611;-.1843,1.0821,-2.2107;-.9821,.0702,.3211;.1501,.8004,.8469;1.2243,.5097,-2.2916;-1.8126,.5651,.5207;2.8552,-.4113,1.1003;2.7279,-.6705,.1626;-3.2642,1.414,.8233;-3.3314,1.4455,1.7836;-3.95,.7922,.5601;1.4908,2.9919,-.6539;2.4488,3.0741,-.7311;1.2177,2.4382,-1.4292;2.0761,-.932,-1.4863;1.2745,-1.4104,-1.2243;2.5528,-1.5331,-2.0694;-1.1196,-1.3623,.5128;-2.4541,-1.7581,.3534;-.3321,-2.0382,-.4536;-.6681,-1.7718,1.7753; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1782 GEPOL Volume 1162.3185 GEPOL Surface-area 876.3564 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02057753 795.83264462 -1653.85322215 -2775.68214130 1121.82891915 -0.08120014 -1710.73347490 852.71289737 2.00622446 50.999967615381 50.999967615381 101.999935230763 -54.242012306668 -4.635771657960 -58.877783964628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4433 -681.2102 -681.1476 -531.3429 -530.7696 -530.6293 -530.6228 -530.5150 -530.3010 -529.8697 -191.6455 -35.2608 -33.9947 -33.8639 -31.8175 -30.7923 -30.6295 -30.5998 -30.3146 -30.0533 -29.5331 -17.1896 -17.0500 -16.8890 -16.5408 -16.2421 -16.2040 -16.1814 -15.9737 -15.5863 -14.8749 -14.7746 -13.6189 -13.1071 -13.0451 -12.6813 -12.6084 -12.5821 -12.5277 -12.3104 -12.1315 -11.7386 -11.6469 -11.1858 -10.8496 -10.5715 -10.4720 -10.4155 -10.2851 -10.1451 -9.8560 2.8655 3.7270 4.2238 4.5154 5.1698 6.0751 6.3861 6.5769 7.2424 7.4753 7.7592 8.1713 8.4249 8.7061 9.0048 9.9837 10.0774 10.9934 12.6134 13.2978 14.0505 15.1226 20.8288 22.2085 22.5769 23.0844 23.3508 23.8500 24.2062 24.6595 24.9651 25.1799 25.5703 25.8301 26.2639 26.4551 26.9222 27.0315 27.5489 28.0132 28.5384 29.3652 29.5393 30.0765 30.3891 30.8477 30.9548 30.9948 31.4490 31.6358 31.8939 32.1859 32.4175 32.8142 32.8749 32.9944 33.6315 33.7808 34.0525 34.6895 34.8899 35.2775 35.3429 35.5960 35.8283 36.6445 36.8637 37.5872 37.8473 38.0941 38.8021 40.1665 41.3065 42.4362 44.9977 46.3815 46.5188 46.9569 47.0238 47.4167 47.7005 47.7642 47.8762 47.9687 48.0988 48.1994 48.2655 48.3697 48.5365 48.5934 48.6469 48.8256 48.9645 49.1618 49.3238 49.5225 49.7420 50.3449 51.0151 51.2752 51.8076 52.6125 52.7114 53.1611 53.9637 54.2999 55.6574 57.0637 63.0357 65.0117 66.2864 66.3430 67.0580 67.6873 68.3436 68.6213 70.1424 71.0578 72.6438 73.0460 73.2702 73.6798 74.2769 74.6119 75.8844 78.1084 80.1093 83.8705 87.3351 88.9622 89.4257 271.0069 688.4398 688.6355 690.0634 693.7920 694.7592 697.1522 699.0014 890.2994 890.9560 898.4045 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.913783 0.499972 0.499411 0.475449 -0.900051 0.459838 -0.821161 0.523474 0.463730 0.493484 -0.892160 0.474135 -0.865547 0.474934 0.473676 -0.902136 0.473044 0.472649 -0.876215 0.479879 0.480615 0.679581 -0.416978 -0.420900 -0.414939 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9138 0.5000 0.5006 0.5246 8.9001 0.5402 8.8212 0.4765 0.5363 0.5065 8.8922 0.5259 8.8655 0.5251 0.5263 8.9021 0.5270 0.5274 8.8762 0.5201 0.5194 4.3204 9.4170 9.4209 9.4149 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9138 0.5000 0.4994 0.4754 -0.9001 0.4598 -0.8212 0.5235 0.4637 0.4935 -0.8922 0.4741 -0.8655 0.4749 0.4737 -0.9021 0.4730 0.4726 -0.8762 0.4799 0.4806 0.6796 -0.4170 -0.4209 -0.4149 1.6683 0.7788 0.7797 0.7600 1.6520 0.7791 1.8162 0.7463 0.8053 0.7744 1.6818 0.7963 1.6947 0.7587 0.7620 1.6671 0.7614 0.8024 1.7217 0.7813 0.7549 3.6933 0.9755 0.9814 0.9804 1.6683 0.7788 0.7797 0.7600 1.6520 0.7791 1.8162 0.7463 0.8053 0.7744 1.6818 0.7963 1.6947 0.7587 0.7620 1.6671 0.7614 0.8024 1.7217 0.7813 0.7549 3.6933 0.9755 0.9814 0.9804 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5551 0.5403 0.5034 0.2238 0.2376 0.7579 0.7644 0.6869 0.1682 0.2363 0.6138 0.8930 0.1178 0.1528 0.6634 0.1318 0.7599 0.7584 0.7612 0.6336 0.6839 0.7541 0.9374 0.8576 0.9454 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009813131 -857.946951346660 11.85090 -10.04409 1.80681 15.36194 -14.44838 0.91356 -5.29090 4.73340 -0.55750 2.09999 5.33775 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9871,1.33,1.1877;1.7632,.6646,1.2149;1.2089,2.0314,.464;2.5596,-1.1537,1.6231;.7291,1.2775,-2.5816;-.1735,1.0853,-2.2857;-.9862,.0667,.3283;.1536,.7908,.844;1.2423,.4991,-2.2875;-1.8085,.5698,.5403;2.8742,-.3995,1.11;2.7426,-.6639,.1747;-3.2697,1.4211,.8547;-3.3454,1.4288,1.8155;-3.9398,.787,.5764;1.4802,2.9879,-.6607;2.4375,3.0838,-.7336;1.2186,2.4318,-1.4394;2.0722,-.9266,-1.4706;1.2653,-1.3977,-1.2111;2.5463,-1.5307,-2.053;-1.1379,-1.3645,.5029;-2.4776,-1.7422,.3375;-.3592,-2.0377,-.473;-.6894,-1.7979,1.7595; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 794.4999295991 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.012 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 0.025 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9871,1.33,1.1877;1.7632,.6646,1.2149;1.2089,2.0314,.464;2.5596,-1.1537,1.6231;.7291,1.2775,-2.5816;-.1735,1.0853,-2.2857;-.9862,.0667,.3283;.1536,.7908,.844;1.2423,.4991,-2.2875;-1.8085,.5698,.5403;2.8742,-.3995,1.11;2.7426,-.6639,.1747;-3.2697,1.4211,.8547;-3.3454,1.4288,1.8155;-3.9398,.787,.5764;1.4802,2.9879,-.6607;2.4375,3.0838,-.7336;1.2186,2.4318,-1.4394;2.0722,-.9266,-1.4706;1.2653,-1.3977,-1.2111;2.5463,-1.5307,-2.053;-1.1379,-1.3645,.5029;-2.4776,-1.7422,.3375;-.3592,-2.0377,-.473;-.6894,-1.7979,1.7595; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1777 GEPOL Volume 1162.6006 GEPOL Surface-area 876.6411 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02045928 794.49992960 -1652.52038888 -2773.03842960 1120.51804072 -0.08161319 -1710.69937956 852.67892028 2.00626442 50.999944494209 50.999944494209 101.999888988418 -54.238287942094 -4.635504878358 -58.873792820451 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4334 -681.2062 -681.1441 -531.3231 -530.7855 -530.6157 -530.6117 -530.5023 -530.2931 -529.8956 -191.6493 -35.2522 -33.9849 -33.8582 -31.7979 -30.7962 -30.6083 -30.5784 -30.3115 -29.9990 -29.5548 -17.1961 -17.0366 -16.8775 -16.5436 -16.2457 -16.1761 -16.1602 -15.9361 -15.5873 -14.8694 -14.7705 -13.6038 -13.1068 -13.0354 -12.6814 -12.6041 -12.5663 -12.5173 -12.3120 -12.1122 -11.7353 -11.6452 -11.1822 -10.8514 -10.5721 -10.4705 -10.4089 -10.2809 -10.1255 -9.8682 2.8606 3.7218 4.2081 4.5121 5.1522 6.0641 6.3346 6.5652 7.2456 7.4996 7.7490 8.1637 8.3893 8.6799 9.0428 9.9974 10.0618 10.9788 12.6041 13.3076 14.0493 15.1153 20.8376 22.1932 22.5887 23.0773 23.3224 23.8327 24.1700 24.7018 24.9555 25.1852 25.5389 25.8300 26.2341 26.4721 26.8843 27.0430 27.5681 28.0165 28.5079 29.3743 29.5232 30.1012 30.4054 30.8621 30.9416 31.0131 31.4846 31.6292 31.9089 32.1842 32.3835 32.8067 32.8522 32.9912 33.5854 33.7767 34.0155 34.5916 34.8445 35.2460 35.3489 35.5985 35.7614 36.5426 36.8115 37.5610 37.8460 38.0730 38.7700 40.1556 41.3803 42.5041 44.9951 46.3993 46.5006 46.9697 47.0321 47.4293 47.6873 47.7867 47.8590 47.9836 48.1060 48.1995 48.2804 48.3606 48.5475 48.6274 48.6651 48.8042 48.9643 49.1675 49.3315 49.5156 49.7687 50.3378 50.9925 51.2926 51.7967 52.6117 52.6671 53.1535 53.9546 54.3045 55.6403 57.0081 63.0715 64.9716 66.2256 66.3342 67.0528 67.6637 68.2966 68.6284 70.0570 71.0481 72.6004 73.0328 73.2718 73.6475 74.2514 74.7264 75.7214 78.1321 80.1114 83.8275 87.3126 88.9381 89.4419 270.9915 688.4217 688.6388 690.0820 693.8417 694.8124 697.1144 698.9879 890.2952 890.9176 898.3650 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914176 0.499524 0.499409 0.475352 -0.900588 0.460690 -0.819580 0.523590 0.464461 0.492635 -0.891788 0.474220 -0.865237 0.474322 0.472934 -0.902642 0.472840 0.473032 -0.875886 0.480279 0.481029 0.679966 -0.417632 -0.421331 -0.415424 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9142 0.5005 0.5006 0.5246 8.9006 0.5393 8.8196 0.4764 0.5355 0.5074 8.8918 0.5258 8.8652 0.5257 0.5271 8.9026 0.5272 0.5270 8.8759 0.5197 0.5190 4.3200 9.4176 9.4213 9.4154 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9142 0.4995 0.4994 0.4754 -0.9006 0.4607 -0.8196 0.5236 0.4645 0.4926 -0.8918 0.4742 -0.8652 0.4743 0.4729 -0.9026 0.4728 0.4730 -0.8759 0.4803 0.4810 0.6800 -0.4176 -0.4213 -0.4154 1.6676 0.7794 0.7794 0.7599 1.6518 0.7772 1.8174 0.7458 0.8049 0.7751 1.6822 0.7959 1.6944 0.7592 0.7628 1.6665 0.7615 0.8022 1.7228 0.7811 0.7545 3.6928 0.9745 0.9807 0.9802 1.6676 0.7794 0.7794 0.7599 1.6518 0.7772 1.8174 0.7458 0.8049 0.7751 1.6822 0.7959 1.6944 0.7592 0.7628 1.6665 0.7615 0.8022 1.7228 0.7811 0.7545 3.6928 0.9745 0.9807 0.9802 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5558 0.5388 0.5033 0.2235 0.2388 0.7583 0.7657 0.6832 0.1701 0.2360 0.6159 0.8955 0.1207 0.1516 0.6645 0.1303 0.7606 0.7588 0.7614 0.6314 0.6835 0.7537 0.9360 0.8570 0.9454 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009772176 -857.946903117217 12.02795 -10.19034 1.83760 15.37409 -14.47957 0.89453 -5.18040 4.61665 -0.56375 2.12009 5.38883 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9841,1.3316,1.1855;1.7601,.6668,1.2146;1.2068,2.0315,.4604;2.5573,-1.1506,1.6227;.7305,1.273,-2.5845;-.1616,1.0796,-2.2767;-.9852,.0644,.3282;.1517,.7906,.8441;1.2531,.5031,-2.287;-1.8057,.5689,.5386;2.8727,-.3967,1.1101;2.7415,-.6612,.1747;-3.2663,1.4225,.8627;-3.3488,1.4294,1.8225;-3.9372,.7917,.5781;1.4767,2.988,-.6649;2.4339,3.0873,-.7322;1.2223,2.4275,-1.4428;2.0698,-.9259,-1.4707;1.2621,-1.3955,-1.21;2.5448,-1.5331,-2.0488;-1.1392,-1.3673,.5011;-2.4798,-1.7445,.3368;-.3633,-2.0361,-.4818;-.6868,-1.8037,1.7568; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 794.4776976284 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.944e-02 Time for diagonalization 0.012 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 0.024 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9841,1.3316,1.1855;1.7601,.6668,1.2146;1.2068,2.0315,.4604;2.5573,-1.1506,1.6227;.7305,1.273,-2.5845;-.1616,1.0796,-2.2767;-.9852,.0644,.3282;.1517,.7906,.8441;1.2531,.5031,-2.287;-1.8057,.5689,.5386;2.8727,-.3967,1.1101;2.7415,-.6612,.1747;-3.2663,1.4225,.8627;-3.3488,1.4294,1.8225;-3.9372,.7917,.5781;1.4767,2.988,-.6649;2.4339,3.0873,-.7322;1.2223,2.4275,-1.4428;2.0698,-.9259,-1.4707;1.2621,-1.3955,-1.21;2.5448,-1.5331,-2.0488;-1.1392,-1.3673,.5011;-2.4798,-1.7445,.3368;-.3633,-2.0361,-.4818;-.6868,-1.8037,1.7568; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1775 GEPOL Volume 1162.2447 GEPOL Surface-area 876.4321 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02048104 794.47769763 -1652.49817867 -2772.96523733 1120.46705866 -0.08166948 -1710.71243056 852.69194952 2.00624907 50.999946101888 50.999946101888 101.999892203775 -54.239903194425 -4.635567454837 -58.875470649262 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4383 -681.2162 -681.1555 -531.3272 -530.7819 -530.6167 -530.6140 -530.5087 -530.2824 -529.8932 -191.6685 -35.2465 -33.9849 -33.8616 -31.8046 -30.7986 -30.6070 -30.5918 -30.3152 -30.0271 -29.5627 -17.2052 -17.0407 -16.8805 -16.5443 -16.2470 -16.1797 -16.1615 -15.9766 -15.5897 -14.8701 -14.7666 -13.6027 -13.1135 -13.0337 -12.6795 -12.6075 -12.5711 -12.5224 -12.3096 -12.1179 -11.7432 -11.6473 -11.1903 -10.8547 -10.5751 -10.4685 -10.4107 -10.2828 -10.1348 -9.8722 2.8666 3.7224 4.2226 4.5178 5.1737 6.0661 6.3429 6.5669 7.2405 7.5005 7.7445 8.1583 8.4134 8.6735 9.0483 9.9936 10.0670 10.9840 12.5773 13.2952 14.0424 15.0758 20.8468 22.1859 22.5873 23.0606 23.3238 23.8437 24.1762 24.7028 24.9706 25.1857 25.5397 25.8258 26.2456 26.4825 26.8885 27.0386 27.5781 28.0050 28.5117 29.3651 29.5336 30.1103 30.4089 30.8532 30.9363 31.0363 31.4944 31.6371 31.9196 32.1904 32.4003 32.8089 32.8599 32.9949 33.5973 33.7935 34.0237 34.6327 34.8414 35.2429 35.3387 35.5877 35.7732 36.5542 36.7994 37.5457 37.8220 38.0687 38.7781 40.1578 41.3774 42.5248 44.9834 46.3437 46.4426 46.9666 47.0244 47.4243 47.6950 47.7773 47.8608 47.9782 48.0998 48.1948 48.2803 48.3618 48.5362 48.6095 48.6603 48.7979 48.9621 49.1630 49.3270 49.4380 49.7622 50.3386 50.9956 51.2727 51.8073 52.6198 52.6548 53.1522 53.9466 54.2945 55.6386 56.9825 63.0235 64.9740 66.1885 66.2816 67.1189 67.6990 68.3259 68.6637 70.0450 71.0218 72.5983 73.0409 73.3494 73.6648 74.3300 74.7031 75.7302 78.1135 80.1667 83.7939 87.2959 88.8967 89.3749 270.9365 688.4474 688.6304 690.0848 693.8594 694.8169 697.1117 698.9885 890.2351 890.8890 898.3352 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914101 0.499512 0.499425 0.475305 -0.901071 0.460487 -0.819292 0.523681 0.464767 0.492580 -0.891835 0.474155 -0.865584 0.474270 0.472934 -0.902580 0.472930 0.472954 -0.876002 0.480289 0.480988 0.682360 -0.417750 -0.422172 -0.416249 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9141 0.5005 0.5006 0.5247 8.9011 0.5395 8.8193 0.4763 0.5352 0.5074 8.8918 0.5258 8.8656 0.5257 0.5271 8.9026 0.5271 0.5270 8.8760 0.5197 0.5190 4.3176 9.4178 9.4222 9.4162 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9141 0.4995 0.4994 0.4753 -0.9011 0.4605 -0.8193 0.5237 0.4648 0.4926 -0.8918 0.4742 -0.8656 0.4743 0.4729 -0.9026 0.4729 0.4730 -0.8760 0.4803 0.4810 0.6824 -0.4178 -0.4222 -0.4162 1.6676 0.7795 0.7794 0.7600 1.6513 0.7774 1.8176 0.7458 0.8048 0.7752 1.6821 0.7960 1.6937 0.7593 0.7628 1.6666 0.7614 0.8023 1.7228 0.7812 0.7545 3.6894 0.9746 0.9797 0.9794 1.6676 0.7795 0.7794 0.7600 1.6513 0.7774 1.8176 0.7458 0.8048 0.7752 1.6821 0.7960 1.6937 0.7593 0.7628 1.6666 0.7614 0.8023 1.7228 0.7812 0.7545 3.6894 0.9746 0.9797 0.9794 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5562 0.5386 0.5033 0.2233 0.2390 0.7583 0.7656 0.6827 0.1702 0.2360 0.6166 0.8951 0.1211 0.1509 0.6647 0.1302 0.7607 0.7588 0.7613 0.6313 0.6831 0.7537 0.9360 0.8553 0.9443 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009778014 -857.946956707729 12.04877 -10.19777 1.85100 15.39882 -14.49552 0.90330 -5.13989 4.60230 -0.53760 2.12866 5.41061 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9802,1.3328,1.1826;1.7575,.6707,1.2129;1.2029,2.0334,.458;2.5594,-1.1444,1.626;.7457,1.2706,-2.5853;-.15,1.0744,-2.2899;-.9858,.062,.3278;.1501,.7901,.8414;1.2646,.4993,-2.2852;-1.8035,.5675,.5418;2.8732,-.3915,1.1114;2.7412,-.6588,.177;-3.2632,1.4233,.8751;-3.35,1.4261,1.8343;-3.9347,.7969,.5833;1.4732,2.9894,-.6669;2.4297,3.0915,-.7315;1.2226,2.4288,-1.4454;2.0666,-.9271,-1.4667;1.2576,-1.3951,-1.2068;2.5415,-1.5363,-2.0426;-1.1431,-1.3703,.4959;-2.4848,-1.7454,.3394;-.3742,-2.0355,-.4964;-.6829,-1.8112,1.7475; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 794.4054482512 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.941e-02 Time for diagonalization 0.012 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 0.025 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9802,1.3328,1.1826;1.7575,.6707,1.2129;1.2029,2.0334,.458;2.5594,-1.1444,1.626;.7457,1.2706,-2.5853;-.15,1.0744,-2.2899;-.9858,.062,.3278;.1501,.7901,.8414;1.2646,.4993,-2.2852;-1.8035,.5675,.5418;2.8732,-.3915,1.1114;2.7412,-.6588,.177;-3.2632,1.4233,.8751;-3.35,1.4261,1.8343;-3.9347,.7969,.5833;1.4732,2.9894,-.6669;2.4297,3.0915,-.7315;1.2226,2.4288,-1.4454;2.0666,-.9271,-1.4667;1.2576,-1.3951,-1.2068;2.5415,-1.5363,-2.0426;-1.1431,-1.3703,.4959;-2.4848,-1.7454,.3394;-.3742,-2.0355,-.4964;-.6829,-1.8112,1.7475; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1776 GEPOL Volume 1161.5433 GEPOL Surface-area 875.9532 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02050245 794.40544825 -1652.42595070 -2772.83051753 1120.40456683 -0.08157768 -1710.72608454 852.70558209 2.00623301 50.999947294237 50.999947294237 101.999894588474 -54.241375305951 -4.635701578148 -58.877076884099 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4373 -681.2242 -681.1564 -531.3333 -530.7859 -530.6149 -530.6131 -530.5045 -530.3018 -529.8918 -191.6723 -35.2440 -33.9858 -33.8633 -31.8140 -30.8043 -30.6079 -30.5958 -30.3178 -30.0306 -29.5674 -17.2146 -17.0460 -16.8831 -16.5452 -16.2486 -16.1859 -16.1677 -15.9809 -15.5926 -14.8705 -14.7642 -13.6037 -13.1244 -13.0373 -12.6788 -12.6087 -12.5750 -12.5223 -12.3071 -12.1159 -11.7464 -11.6482 -11.1935 -10.8570 -10.5772 -10.4689 -10.4120 -10.2844 -10.1373 -9.8716 2.8707 3.7253 4.2269 4.5214 5.1787 6.0695 6.3382 6.5683 7.2424 7.5128 7.7405 8.1594 8.4156 8.6780 9.0687 9.9987 10.0782 10.9894 12.5614 13.2862 14.0531 15.0636 20.8417 22.1822 22.5797 23.0493 23.3285 23.8352 24.1707 24.6991 24.9748 25.1921 25.5332 25.8209 26.2438 26.4887 26.8855 27.0374 27.5735 28.0105 28.5120 29.3756 29.5360 30.1205 30.4240 30.8484 30.9399 31.0632 31.5074 31.6429 31.9301 32.1928 32.3986 32.8088 32.8675 32.9948 33.5973 33.7976 34.0059 34.6330 34.8274 35.2410 35.3345 35.5824 35.7657 36.5330 36.7878 37.5428 37.7990 38.0752 38.7733 40.1614 41.3745 42.5440 44.9805 46.3062 46.4306 46.9604 47.0173 47.4266 47.6980 47.7766 47.8551 47.9752 48.0942 48.1886 48.2782 48.3594 48.5316 48.6133 48.6599 48.7961 48.9583 49.1598 49.3278 49.4035 49.7628 50.3533 51.0087 51.2637 51.8117 52.6330 52.6459 53.1488 53.9371 54.2885 55.6494 56.9632 62.9914 64.9843 66.1815 66.2562 67.1437 67.7144 68.3416 68.6817 70.0493 71.0056 72.6124 73.0485 73.4036 73.6764 74.3542 74.7728 75.7342 78.1218 80.2353 83.7708 87.3008 88.8937 89.3366 270.9164 688.4516 688.6259 690.1024 693.8834 694.8283 697.1132 698.9888 890.2009 890.8893 898.3283 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914137 0.499466 0.499563 0.475181 -0.902150 0.460782 -0.819625 0.523711 0.465313 0.492527 -0.891895 0.474218 -0.865877 0.474270 0.472899 -0.902770 0.472840 0.473285 -0.875998 0.480467 0.481080 0.683494 -0.417317 -0.422907 -0.416419 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9141 0.5005 0.5004 0.5248 8.9021 0.5392 8.8196 0.4763 0.5347 0.5075 8.8919 0.5258 8.8659 0.5257 0.5271 8.9028 0.5272 0.5267 8.8760 0.5195 0.5189 4.3165 9.4173 9.4229 9.4164 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9141 0.4995 0.4996 0.4752 -0.9021 0.4608 -0.8196 0.5237 0.4653 0.4925 -0.8919 0.4742 -0.8659 0.4743 0.4729 -0.9028 0.4728 0.4733 -0.8760 0.4805 0.4811 0.6835 -0.4173 -0.4229 -0.4164 1.6674 0.7797 0.7793 0.7600 1.6503 0.7770 1.8170 0.7458 0.8044 0.7752 1.6820 0.7958 1.6931 0.7594 0.7628 1.6665 0.7615 0.8020 1.7232 0.7812 0.7544 3.6879 0.9754 0.9789 0.9792 1.6674 0.7797 0.7793 0.7600 1.6503 0.7770 1.8170 0.7458 0.8044 0.7752 1.6820 0.7958 1.6931 0.7594 0.7628 1.6665 0.7615 0.8020 1.7232 0.7812 0.7544 3.6879 0.9754 0.9789 0.9792 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5565 0.5383 0.5035 0.2232 0.2392 0.7584 0.7656 0.6814 0.1703 0.2359 0.6171 0.8947 0.1221 0.1503 0.6648 0.1300 0.7607 0.7588 0.7614 0.6309 0.6825 0.7536 0.9367 0.8539 0.9441 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009775843 -857.946969768846 12.07767 -10.22932 1.84835 15.42236 -14.51809 0.90427 -5.08913 4.55545 -0.53368 2.12577 5.40329 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9802,1.3328,1.1826;1.7575,.6707,1.2129;1.2029,2.0334,.458;2.5594,-1.1444,1.626;.7457,1.2706,-2.5853;-.15,1.0744,-2.2899;-.9858,.062,.3278;.1501,.7901,.8414;1.2646,.4993,-2.2852;-1.8035,.5675,.5418;2.8732,-.3915,1.1114;2.7412,-.6588,.177;-3.2632,1.4233,.8751;-3.35,1.4261,1.8343;-3.9347,.7969,.5833;1.4732,2.9894,-.6669;2.4297,3.0915,-.7315;1.2226,2.4288,-1.4454;2.0666,-.9271,-1.4667;1.2576,-1.3951,-1.2068;2.5415,-1.5363,-2.0426;-1.1431,-1.3703,.4959;-2.4848,-1.7454,.3394;-.3742,-2.0355,-.4964;-.6829,-1.8112,1.7475; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 794.4054482512 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.941e-02 Time for diagonalization 0.012 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 0.024 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9802,1.3328,1.1826;1.7575,.6707,1.2129;1.2029,2.0334,.458;2.5594,-1.1444,1.626;.7457,1.2706,-2.5853;-.15,1.0744,-2.2899;-.9858,.062,.3278;.1501,.7901,.8414;1.2646,.4993,-2.2852;-1.8035,.5675,.5418;2.8732,-.3915,1.1114;2.7412,-.6588,.177;-3.2632,1.4233,.8751;-3.35,1.4261,1.8343;-3.9347,.7969,.5833;1.4732,2.9894,-.6669;2.4297,3.0915,-.7315;1.2226,2.4288,-1.4454;2.0666,-.9271,-1.4667;1.2576,-1.3951,-1.2068;2.5415,-1.5363,-2.0426;-1.1431,-1.3703,.4959;-2.4848,-1.7454,.3394;-.3742,-2.0355,-.4964;-.6829,-1.8112,1.7475; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1776 GEPOL Volume 1161.5433 GEPOL Surface-area 875.9532 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02045293 794.40544825 -1652.42590118 -2772.82786247 1120.40196129 -0.08157784 -1710.72285188 852.70239895 2.00623671 50.999947294626 50.999947294626 101.999894589251 -54.241283986545 -4.635698666747 -58.876982653292 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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25.5338 25.8212 26.2444 26.4897 26.8859 27.0381 27.5744 28.0111 28.5127 29.3766 29.5368 30.1209 30.4245 30.8489 30.9409 31.0639 31.5083 31.6439 31.9304 32.1940 32.3993 32.8092 32.8674 32.9949 33.5975 33.7977 34.0065 34.6338 34.8275 35.2410 35.3350 35.5824 35.7659 36.5332 36.7876 37.5428 37.7987 38.0760 38.7745 40.1619 41.3748 42.5443 44.9803 46.3060 46.4302 46.9620 47.0187 47.4279 47.6994 47.7771 47.8558 47.9765 48.0950 48.1896 48.2792 48.3600 48.5333 48.6147 48.6605 48.7969 48.9594 49.1611 49.3286 49.4032 49.7643 50.3538 51.0093 51.2641 51.8122 52.6333 52.6465 53.1495 53.9385 54.2890 55.6501 56.9632 62.9906 64.9856 66.1809 66.2553 67.1448 67.7155 68.3419 68.6828 70.0486 71.0051 72.6138 73.0490 73.4049 73.6767 74.3556 74.7737 75.7351 78.1232 80.2367 83.7705 87.3000 88.8928 89.3354 270.9143 688.4559 688.6289 690.1050 693.8865 694.8318 697.1159 698.9929 890.1993 890.8894 898.3276 -0.0000000 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 O H H H O H O H H H O H O H H O H 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