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:.8338,1.3941,1.2317;1.802,1.1324,.9492;.5233,2.2039,.6813;3.6,.4124,1.358;3.0229,-1.2194,-1.1743;2.1354,-1.5673,-.9877;-.8793,-.3053,.4361;.1894,.6433,.9608;2.938,-.805,-2.0403;-1.2093,-.9194,1.1377;3.1704,.7859,.5804;3.1379,.0457,-.0803;-1.7628,-2.0786,2.2597;-1.1106,-2.7794,2.164;-2.5513,-2.4283,1.8265;-.1542,3.2726,-.1792;-1.0771,2.9187,-.1493;.1447,3.0897,-1.0795;-2.5315,1.9906,.0804;-2.9433,1.8823,-.7838;-2.0848,1.1384,.2424;-.5744,-.9836,-.8106;-.0708,-.0442,-1.7152;.4109,-2.0008,-.609;-1.6965,-1.6126,-1.3577; 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 798.5886788833 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 1.921e-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 0.026 sec Total time needed 0.038 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:.8338,1.3941,1.2317;1.802,1.1324,.9492;.5233,2.2039,.6813;3.6,.4124,1.358;3.0229,-1.2194,-1.1743;2.1354,-1.5673,-.9877;-.8793,-.3053,.4361;.1894,.6433,.9608;2.938,-.805,-2.0403;-1.2093,-.9194,1.1377;3.1704,.7859,.5804;3.1379,.0457,-.0803;-1.7628,-2.0786,2.2597;-1.1106,-2.7794,2.164;-2.5513,-2.4283,1.8265;-.1542,3.2726,-.1792;-1.0771,2.9187,-.1493;.1447,3.0897,-1.0795;-2.5315,1.9906,.0804;-2.9433,1.8823,-.7838;-2.0848,1.1384,.2424;-.5744,-.9836,-.8106;-.0708,-.0442,-1.7152;.4109,-2.0008,-.609;-1.6965,-1.6126,-1.3577; 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 1772 GEPOL Volume 1160.9338 GEPOL Surface-area 872.3618 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02171658 798.58867888 -1656.61039546 -2780.96809391 1124.35769844 -0.07320069 -1710.71972500 852.69800842 2.00624337 51.000055279582 51.000055279582 102.000110559165 -54.240463618053 -4.636563487722 -58.877027105775 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 -681.4996 -681.2921 -681.2421 -531.4107 -530.6658 -530.5576 -530.5457 -530.4609 -530.2993 -530.0572 -191.7350 -35.3176 -34.0391 -33.9680 -31.8762 -30.6919 -30.6491 -30.4981 -30.1671 -30.1065 -29.6097 -17.3328 -17.1023 -16.9294 -16.2957 -16.2785 -16.2211 -16.2021 -15.9318 -15.6583 -14.9394 -14.7892 -13.6419 -13.1988 -12.9549 -12.8249 -12.6816 -12.4651 -12.4175 -12.3273 -12.0581 -11.7557 -11.6629 -11.2599 -11.0616 -10.6184 -10.3666 -10.3165 -10.2816 -10.1192 -9.9878 3.1704 3.7254 3.8831 4.8447 5.0337 5.9321 6.1171 6.8380 7.0921 7.6386 7.7774 8.2042 8.6235 9.0837 9.4416 9.7885 10.4928 10.8805 12.7709 13.1476 13.9240 15.1782 21.0564 22.0689 22.7206 23.0108 23.2683 23.4859 23.9856 24.2605 25.0997 25.2887 25.8062 25.9300 26.2952 26.4553 26.7216 27.2342 27.4521 28.0073 28.2554 28.7656 29.2270 29.6982 30.3820 30.9005 31.2463 31.3767 31.6233 31.7538 31.9615 32.3538 32.4104 32.6912 32.7936 32.9584 33.3923 33.6836 33.9420 34.4554 34.5744 34.8741 35.1665 35.5754 36.1605 36.7673 37.0439 37.4844 37.9034 38.8556 39.8273 40.7185 41.0411 42.2611 45.3307 46.3480 46.6100 46.9072 47.2026 47.4448 47.7183 47.8131 47.8834 48.0255 48.0760 48.1989 48.2577 48.3639 48.4890 48.6799 48.8083 48.9105 49.1271 49.2143 49.3415 49.4362 49.6370 50.1229 50.2689 51.4231 51.6005 52.6485 53.3146 53.5222 54.1728 54.9353 55.9531 56.9294 63.1573 64.8788 66.1672 67.2142 67.3493 68.0431 68.4459 68.8586 69.5573 70.9912 72.5406 72.8068 73.1991 74.1061 74.5208 75.3881 76.0286 78.4642 78.7267 84.8358 87.2380 89.1108 89.3268 270.6800 688.1011 689.3377 690.5830 693.7676 694.9129 697.0883 698.6858 890.3913 891.3726 899.0735 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 -0.910575 0.510811 0.499289 0.475528 -0.897461 0.478026 -0.810577 0.522098 0.468940 0.494461 -0.905147 0.478611 -0.864411 0.475624 0.475549 -0.897795 0.469309 0.471929 -0.902698 0.464879 0.474966 0.679578 -0.414403 -0.430544 -0.405986 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 8.9106 0.4892 0.5007 0.5245 8.8975 0.5220 8.8106 0.4779 0.5311 0.5055 8.9051 0.5214 8.8644 0.5244 0.5245 8.8978 0.5307 0.5281 8.9027 0.5351 0.5250 4.3204 9.4144 9.4305 9.4060 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 -0.9106 0.5108 0.4993 0.4755 -0.8975 0.4780 -0.8106 0.5221 0.4689 0.4945 -0.9051 0.4786 -0.8644 0.4756 0.4755 -0.8978 0.4693 0.4719 -0.9027 0.4649 0.4750 0.6796 -0.4144 -0.4305 -0.4060 1.6746 0.7647 0.7786 0.7587 1.6621 0.7894 1.8493 0.7524 0.7653 0.7733 1.6646 0.7973 1.6980 0.7588 0.7586 1.6720 0.8053 0.7634 1.6501 0.7687 0.7920 3.6971 0.9784 0.9758 0.9927 1.6746 0.7647 0.7786 0.7587 1.6621 0.7894 1.8493 0.7524 0.7653 0.7733 1.6646 0.7973 1.6980 0.7588 0.7586 1.6720 0.8053 0.7634 1.6501 0.7687 0.7920 3.6971 0.9784 0.9758 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5158 0.5487 0.5371 0.2468 0.2306 0.7587 0.6842 0.7653 0.1727 0.2089 0.6151 0.1057 0.8579 0.1515 0.6239 0.7580 0.7587 0.6451 0.7609 0.1604 0.7700 0.6806 0.9365 0.8363 0.9621 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 20 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009668093 -857.946938383914 5.05793 -4.36345 0.69448 9.53384 -9.76000 -0.22616 9.14837 -8.51381 0.63456 0.96753 2.45927 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:.8337,1.3929,1.2318;1.8027,1.1335,.9492;.5234,2.2018,.6811;3.6009,.4132,1.3572;3.027,-1.22,-1.1759;2.1413,-1.5691,-.9874;-.8777,-.3075,.4351;.1913,.6412,.9597;2.9377,-.8056,-2.0406;-1.2071,-.9216,1.1354;3.1708,.7861,.5795;3.1406,.0459,-.0809;-1.7659,-2.0748,2.2589;-1.1138,-2.779,2.1764;-2.5526,-2.4324,1.8329;-.1564,3.2731,-.1735;-1.0791,2.9203,-.1454;.1416,3.0959,-1.0735;-2.5316,1.9895,.0782;-2.9426,1.8901,-.7865;-2.0849,1.1364,.2312;-.5748,-.985,-.813;-.0733,-.0461,-1.7191;.4114,-2.0001,-.613;-1.6999,-1.6124,-1.3568; 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 798.4265930680 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 1.918e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.148 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:.8337,1.3929,1.2318;1.8027,1.1335,.9492;.5234,2.2018,.6811;3.6009,.4132,1.3572;3.027,-1.22,-1.1759;2.1413,-1.5691,-.9874;-.8777,-.3075,.4351;.1913,.6412,.9597;2.9377,-.8056,-2.0406;-1.2071,-.9216,1.1354;3.1708,.7861,.5795;3.1406,.0459,-.0809;-1.7659,-2.0748,2.2589;-1.1138,-2.779,2.1764;-2.5526,-2.4324,1.8329;-.1564,3.2731,-.1735;-1.0791,2.9203,-.1454;.1416,3.0959,-1.0735;-2.5316,1.9895,.0782;-2.9426,1.8901,-.7865;-2.0849,1.1364,.2312;-.5748,-.985,-.813;-.0733,-.0461,-1.7191;.4114,-2.0001,-.613;-1.6999,-1.6124,-1.3568; 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 1773 GEPOL Volume 1160.8121 GEPOL Surface-area 872.3665 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02163600 798.42659307 -1656.44822907 -2780.66222274 1124.21399367 -0.07326580 -1710.73595107 852.71431506 2.00622403 51.000052237249 51.000052237249 102.000104474498 -54.242703632431 -4.636686096181 -58.879389728612 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 -681.5023 -681.2884 -681.2400 -531.4074 -530.6585 -530.5619 -530.5375 -530.4571 -530.2950 -530.0524 -191.7307 -35.3180 -34.0404 -33.9671 -31.8801 -30.6974 -30.6523 -30.5098 -30.1756 -30.1156 -29.6109 -17.3317 -17.1031 -16.9344 -16.2967 -16.2810 -16.2171 -16.2120 -15.9425 -15.6588 -14.9418 -14.7906 -13.6454 -13.2020 -12.9597 -12.8260 -12.6822 -12.4616 -12.4194 -12.3260 -12.0636 -11.7580 -11.6618 -11.2596 -11.0571 -10.6205 -10.3687 -10.3170 -10.2830 -10.1207 -9.9842 3.1765 3.7302 3.8861 4.8481 5.0436 5.9410 6.1175 6.8358 7.0870 7.6445 7.7832 8.2126 8.6164 9.0957 9.4523 9.8051 10.4916 10.9047 12.7675 13.1533 13.9189 15.1846 21.0539 22.0607 22.7197 23.0131 23.2622 23.4796 23.9804 24.2633 25.1060 25.3034 25.8183 25.9434 26.3009 26.4531 26.7352 27.2437 27.4738 28.0110 28.2466 28.7617 29.2334 29.7065 30.3737 30.9052 31.2591 31.3812 31.6275 31.7554 31.9694 32.3525 32.4091 32.6814 32.7898 32.9533 33.4056 33.6806 33.9430 34.4419 34.5747 34.8638 35.1620 35.5671 36.1619 36.7687 37.0419 37.4897 37.8827 38.8579 39.8318 40.7332 41.0483 42.2702 45.3534 46.3588 46.5938 46.9111 47.2093 47.4373 47.7201 47.8103 47.8825 48.0189 48.0730 48.1977 48.2555 48.3567 48.4870 48.6873 48.8121 48.9101 49.1203 49.2086 49.3246 49.4329 49.6372 50.1138 50.2609 51.4358 51.5971 52.6462 53.3158 53.5261 54.1902 54.9197 55.9934 56.9421 63.1402 64.9002 66.1944 67.2237 67.3834 68.0266 68.4988 68.8601 69.5726 70.9927 72.5481 72.8235 73.2112 74.1550 74.5168 75.3720 76.1024 78.4903 78.7216 84.8246 87.2692 89.1264 89.3084 270.6909 688.1060 689.3408 690.5894 693.7704 694.9204 697.0865 698.6918 890.4121 891.3656 899.0962 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 -0.910443 0.510838 0.499347 0.475581 -0.897184 0.477840 -0.811251 0.522006 0.468934 0.494728 -0.905063 0.478606 -0.864419 0.475680 0.475379 -0.897935 0.469434 0.471894 -0.902755 0.464812 0.475125 0.679313 -0.414265 -0.429761 -0.406439 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 0.4892 0.5007 0.5244 8.8972 0.5222 8.8113 0.4780 0.5311 0.5053 8.9051 0.5214 8.8644 0.5243 0.5246 8.8979 0.5306 0.5281 8.9028 0.5352 0.5249 4.3207 9.4143 9.4298 9.4064 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 0.5108 0.4993 0.4756 -0.8972 0.4778 -0.8113 0.5220 0.4689 0.4947 -0.9051 0.4786 -0.8644 0.4757 0.4754 -0.8979 0.4694 0.4719 -0.9028 0.4648 0.4751 0.6793 -0.4143 -0.4298 -0.4064 1.6748 0.7647 0.7785 0.7587 1.6624 0.7895 1.8483 0.7526 0.7653 0.7731 1.6648 0.7973 1.6979 0.7587 0.7587 1.6717 0.8053 0.7633 1.6500 0.7688 0.7919 3.6976 0.9786 0.9769 0.9921 1.6748 0.7647 0.7785 0.7587 1.6624 0.7895 1.8483 0.7526 0.7653 0.7731 1.6648 0.7973 1.6979 0.7587 0.7587 1.6717 0.8053 0.7633 1.6500 0.7688 0.7919 3.6976 0.9786 0.9769 0.9921 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5160 0.5488 0.5372 0.2466 0.2304 0.7587 0.6850 0.7653 0.1724 0.2091 0.6151 0.1057 0.8571 0.1512 0.6243 0.7581 0.7589 0.6451 0.7610 0.1604 0.7701 0.6805 0.9369 0.8381 0.9614 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 20 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009659307 -857.946929468622 5.07255 -4.36751 0.70504 9.54096 -9.76456 -0.22359 9.17424 -8.52726 0.64699 0.98269 2.49779 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:.8337,1.3889,1.2333;1.8027,1.1336,.9468;.5211,2.2008,.6889;3.6023,.4147,1.3535;3.035,-1.2216,-1.1783;2.1504,-1.5721,-.9912;-.8771,-.311,.4322;.1922,.6375,.9589;2.9439,-.8079,-2.0428;-1.2092,-.9249,1.1307;3.1715,.788,.5762;3.1437,.0485,-.0845;-1.7691,-2.0698,2.2651;-1.1187,-2.7774,2.1906;-2.5556,-2.4319,1.8447;-.1584,3.2757,-.1623;-1.0809,2.9236,-.1358;.1387,3.1051,-1.0627;-2.5326,1.9907,.0684;-2.9389,1.8914,-.7977;-2.0877,1.1381,.2256;-.5752,-.9884,-.8171;-.0761,-.0504,-1.7251;.4111,-2.001,-.6191;-1.7038,-1.6141,-1.3571; 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 797.8581112413 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 1.922e-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:.8337,1.3889,1.2333;1.8027,1.1336,.9468;.5211,2.2008,.6889;3.6023,.4147,1.3535;3.035,-1.2216,-1.1783;2.1504,-1.5721,-.9912;-.8771,-.311,.4322;.1922,.6375,.9589;2.9439,-.8079,-2.0428;-1.2092,-.9249,1.1307;3.1715,.788,.5762;3.1437,.0485,-.0845;-1.7691,-2.0698,2.2651;-1.1187,-2.7774,2.1906;-2.5556,-2.4319,1.8447;-.1584,3.2757,-.1623;-1.0809,2.9236,-.1358;.1387,3.1051,-1.0627;-2.5326,1.9907,.0684;-2.9389,1.8914,-.7977;-2.0877,1.1381,.2256;-.5752,-.9884,-.8171;-.0761,-.0504,-1.7251;.4111,-2.001,-.6191;-1.7038,-1.6141,-1.3571; 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 1774 GEPOL Volume 1161.0269 GEPOL Surface-area 872.8172 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02149984 797.85811124 -1655.87961108 -2779.54201548 1123.66240441 -0.07335160 -1710.74371684 852.72221701 2.00621455 51.000048195921 51.000048195921 102.000096391842 -54.243796283973 -4.636618160816 -58.880414444789 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 -681.5027 -681.2845 -681.2315 -531.4102 -530.6538 -530.5650 -530.5291 -530.4599 -530.2982 -530.0413 -191.7234 -35.3176 -34.0420 -33.9614 -31.8822 -30.7014 -30.6522 -30.5179 -30.1846 -30.1206 -29.6049 -17.3315 -17.0992 -16.9393 -16.2968 -16.2776 -16.2215 -16.2085 -15.9504 -15.6569 -14.9427 -14.7908 -13.6453 -13.2020 -12.9612 -12.8283 -12.6808 -12.4579 -12.4212 -12.3239 -12.0699 -11.7597 -11.6595 -11.2568 -11.0484 -10.6211 -10.3694 -10.3186 -10.2858 -10.1232 -9.9749 3.1782 3.7317 3.8854 4.8472 5.0516 5.9404 6.1188 6.8269 7.0859 7.6367 7.7808 8.2200 8.6130 9.0962 9.4495 9.8089 10.4859 10.9152 12.7631 13.1637 13.9151 15.1936 21.0638 22.0688 22.7130 23.0208 23.2562 23.4795 23.9804 24.2709 25.1108 25.3168 25.8293 25.9376 26.2975 26.4494 26.7478 27.2514 27.4916 28.0114 28.2463 28.7609 29.2421 29.7078 30.3659 30.9032 31.2819 31.3833 31.6165 31.7571 31.9716 32.3478 32.4102 32.6779 32.7815 32.9509 33.4018 33.6747 33.9361 34.4196 34.5727 34.8434 35.1569 35.5529 36.1482 36.7660 37.0466 37.4946 37.8640 38.8339 39.8291 40.7411 41.0617 42.2704 45.3761 46.3759 46.5849 46.9122 47.2167 47.4339 47.7173 47.8105 47.8783 48.0137 48.0730 48.2002 48.2552 48.3571 48.4856 48.6935 48.8144 48.9041 49.1151 49.1963 49.3200 49.4300 49.6368 50.1090 50.2563 51.4580 51.5900 52.6509 53.3138 53.5198 54.2109 54.8860 56.0066 56.9591 63.1192 64.9178 66.2176 67.2260 67.3729 67.9863 68.5186 68.8449 69.5686 70.9909 72.5516 72.8622 73.2097 74.1958 74.4482 75.3474 76.0965 78.4945 78.6972 84.8081 87.3000 89.1365 89.3054 270.7073 688.1000 689.3316 690.5622 693.7521 694.9111 697.0699 698.6752 890.4397 891.3556 899.1100 -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 -0.910410 0.510965 0.499452 0.475624 -0.896593 0.477500 -0.811594 0.521891 0.468961 0.494564 -0.904841 0.478551 -0.864495 0.475519 0.475222 -0.898180 0.469665 0.471811 -0.902448 0.465030 0.474915 0.678812 -0.414179 -0.428492 -0.407250 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 0.4890 0.5005 0.5244 8.8966 0.5225 8.8116 0.4781 0.5310 0.5054 8.9048 0.5214 8.8645 0.5245 0.5248 8.8982 0.5303 0.5282 8.9024 0.5350 0.5251 4.3212 9.4142 9.4285 9.4073 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 0.5110 0.4995 0.4756 -0.8966 0.4775 -0.8116 0.5219 0.4690 0.4946 -0.9048 0.4786 -0.8645 0.4755 0.4752 -0.8982 0.4697 0.4718 -0.9024 0.4650 0.4749 0.6788 -0.4142 -0.4285 -0.4073 1.6749 0.7645 0.7785 0.7586 1.6630 0.7896 1.8477 0.7529 0.7652 0.7733 1.6650 0.7974 1.6975 0.7588 0.7588 1.6715 0.8051 0.7634 1.6503 0.7686 0.7921 3.6984 0.9787 0.9784 0.9909 1.6749 0.7645 0.7785 0.7586 1.6630 0.7896 1.8477 0.7529 0.7652 0.7733 1.6650 0.7974 1.6975 0.7588 0.7588 1.6715 0.8051 0.7634 1.6503 0.7686 0.7921 3.6984 0.9787 0.9784 0.9909 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5161 0.5490 0.5372 0.2464 0.2302 0.7586 0.6864 0.7654 0.1719 0.2093 0.6157 0.1051 0.8566 0.1507 0.6248 0.7584 0.7591 0.6449 0.7611 0.1604 0.7699 0.6813 0.9374 0.8411 0.9601 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 20 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009640290 -857.946961923990 5.08773 -4.37258 0.71514 9.56476 -9.78094 -0.21618 9.21661 -8.55367 0.66294 0.99883 2.53882 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:.8331,1.3846,1.2343;1.8021,1.1285,.9483;.5219,2.197,.6905;3.6054,.4194,1.3484;3.0442,-1.2227,-1.1823;2.1608,-1.5755,-.9945;-.8762,-.315,.4291;.1915,.6337,.9595;2.95,-.8095,-2.0468;-1.2104,-.928,1.1269;3.1716,.7907,.5719;3.1466,.0508,-.088;-1.7743,-2.0638,2.2721;-1.1243,-2.7728,2.2077;-2.5603,-2.4323,1.8561;-.1621,3.28,-.1477;-1.0836,2.925,-.1278;.138,3.12,-1.0491;-2.5345,1.9901,.0614;-2.9378,1.8996,-.8073;-2.09,1.1365,.2124;-.5752,-.9929,-.8208;-.0786,-.0551,-1.7303;.4113,-2.0038,-.6249;-1.706,-1.6184,-1.3577; 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 797.1772532238 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 1.927e-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:.8331,1.3846,1.2343;1.8021,1.1285,.9483;.5219,2.197,.6905;3.6054,.4194,1.3484;3.0442,-1.2227,-1.1823;2.1608,-1.5755,-.9945;-.8762,-.315,.4291;.1915,.6337,.9595;2.95,-.8095,-2.0468;-1.2104,-.928,1.1269;3.1716,.7907,.5719;3.1466,.0508,-.088;-1.7743,-2.0638,2.2721;-1.1243,-2.7728,2.2077;-2.5603,-2.4323,1.8561;-.1621,3.28,-.1477;-1.0836,2.925,-.1278;.138,3.12,-1.0491;-2.5345,1.9901,.0614;-2.9378,1.8996,-.8073;-2.09,1.1365,.2124;-.5752,-.9929,-.8208;-.0786,-.0551,-1.7303;.4113,-2.0038,-.6249;-1.706,-1.6184,-1.3577; 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 1774 GEPOL Volume 1161.4444 GEPOL Surface-area 873.3438 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02134856 797.17725322 -1655.19860178 -2778.20230829 1123.00370650 -0.07364705 -1710.74126415 852.71991559 2.00621709 51.000045232262 51.000045232262 102.000090464523 -54.243608957260 -4.636450613860 -58.880059571120 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 -681.5003 -681.2793 -681.2246 -531.4115 -530.6496 -530.5690 -530.5233 -530.4637 -530.2988 -530.0371 -191.7175 -35.3154 -34.0410 -33.9551 -31.8846 -30.7020 -30.6471 -30.5179 -30.1899 -30.1190 -29.6003 -17.3316 -17.0956 -16.9403 -16.2949 -16.2726 -16.2195 -16.1998 -15.9523 -15.6545 -14.9410 -14.7895 -13.6434 -13.1996 -12.9577 -12.8264 -12.6775 -12.4534 -12.4205 -12.3219 -12.0743 -11.7590 -11.6568 -11.2528 -11.0421 -10.6230 -10.3700 -10.3199 -10.2875 -10.1248 -9.9700 3.1779 3.7304 3.8805 4.8424 5.0526 5.9351 6.1188 6.8155 7.0725 7.6352 7.7804 8.2171 8.5983 9.0921 9.4515 9.8110 10.4813 10.9242 12.7556 13.1784 13.9099 15.2003 21.0675 22.0690 22.7170 23.0257 23.2539 23.4812 23.9812 24.2760 25.1185 25.3232 25.8401 25.9486 26.3023 26.4522 26.7570 27.2529 27.5041 28.0079 28.2352 28.7626 29.2436 29.7102 30.3577 30.9032 31.2987 31.3820 31.5980 31.7556 31.9701 32.3414 32.4145 32.6597 32.7701 32.9412 33.4026 33.6668 33.9292 34.3938 34.5599 34.8071 35.1491 35.5391 36.1350 36.7625 37.0374 37.4966 37.8492 38.8119 39.8247 40.7541 41.0700 42.2885 45.3897 46.3871 46.5801 46.9139 47.2289 47.4295 47.7166 47.8122 47.8748 48.0132 48.0737 48.2005 48.2599 48.3582 48.4844 48.6971 48.8235 48.9065 49.1114 49.1911 49.3239 49.4318 49.6363 50.1003 50.2426 51.4662 51.5778 52.6438 53.3041 53.5097 54.2302 54.8600 56.0346 56.9749 63.1029 64.9257 66.2402 67.2216 67.3723 67.9154 68.5329 68.8447 69.5553 70.9785 72.5438 72.8429 73.1945 74.2130 74.3553 75.3028 76.0743 78.4973 78.6845 84.7867 87.3151 89.1365 89.3169 270.7178 688.0906 689.3170 690.5377 693.7395 694.9128 697.0552 698.6664 890.4646 891.3431 899.1196 -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 -0.910257 0.510976 0.499424 0.475669 -0.895918 0.477096 -0.811958 0.521713 0.469024 0.494356 -0.904537 0.478441 -0.864573 0.475305 0.475142 -0.898263 0.469688 0.471790 -0.902138 0.465112 0.474906 0.678594 -0.414219 -0.427411 -0.407962 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 8.9103 0.4890 0.5006 0.5243 8.8959 0.5229 8.8120 0.4783 0.5310 0.5056 8.9045 0.5216 8.8646 0.5247 0.5249 8.8983 0.5303 0.5282 8.9021 0.5349 0.5251 4.3214 9.4142 9.4274 9.4080 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 -0.9103 0.5110 0.4994 0.4757 -0.8959 0.4771 -0.8120 0.5217 0.4690 0.4944 -0.9045 0.4784 -0.8646 0.4753 0.4751 -0.8983 0.4697 0.4718 -0.9021 0.4651 0.4749 0.6786 -0.4142 -0.4274 -0.4080 1.6748 0.7645 0.7786 0.7586 1.6636 0.7897 1.8471 0.7532 0.7651 0.7735 1.6655 0.7975 1.6972 0.7589 0.7588 1.6713 0.8051 0.7633 1.6507 0.7685 0.7920 3.6988 0.9786 0.9797 0.9898 1.6748 0.7645 0.7786 0.7586 1.6636 0.7897 1.8471 0.7532 0.7651 0.7735 1.6655 0.7975 1.6972 0.7589 0.7588 1.6713 0.8051 0.7633 1.6507 0.7685 0.7920 3.6988 0.9786 0.9797 0.9898 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5162 0.5490 0.5373 0.2463 0.2302 0.7586 0.6880 0.7654 0.1714 0.2096 0.6163 0.1045 0.8559 0.1503 0.6255 0.7587 0.7592 0.6448 0.7612 0.1605 0.7698 0.6817 0.9376 0.8441 0.9591 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 20 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009618789 -857.946983232191 5.10260 -4.37110 0.73150 9.60188 -9.80676 -0.20488 9.25004 -8.58074 0.66931 1.01245 2.57343 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:.8333,1.3785,1.2354;1.8022,1.1292,.9436;.5175,2.1962,.7018;3.6069,.4228,1.3445;3.0525,-1.2234,-1.1871;2.1704,-1.5786,-.9985;-.8756,-.3181,.4254;.1935,.6282,.9548;2.9564,-.8103,-2.0518;-1.211,-.9293,1.1243;3.1726,.7928,.5675;3.1497,.0523,-.0916;-1.7801,-2.0571,2.2782;-1.1301,-2.7666,2.2241;-2.5662,-2.4315,1.8663;-.1649,3.2836,-.133;-1.0866,2.9275,-.1195;.1385,3.1312,-1.0354;-2.5362,1.9894,.0541;-2.9352,1.9054,-.8176;-2.0927,1.1347,.2017;-.5753,-.998,-.8238;-.0808,-.0599,-1.7345;.4115,-2.0077,-.629;-1.7069,-1.6246,-1.3584; 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 796.5350694288 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 1.924e-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:.8333,1.3785,1.2354;1.8022,1.1292,.9436;.5175,2.1962,.7018;3.6069,.4228,1.3445;3.0525,-1.2234,-1.1871;2.1704,-1.5786,-.9985;-.8756,-.3181,.4254;.1935,.6282,.9548;2.9564,-.8103,-2.0518;-1.211,-.9293,1.1243;3.1726,.7928,.5675;3.1497,.0523,-.0916;-1.7801,-2.0571,2.2782;-1.1301,-2.7666,2.2241;-2.5662,-2.4315,1.8663;-.1649,3.2836,-.133;-1.0866,2.9275,-.1195;.1385,3.1312,-1.0354;-2.5362,1.9894,.0541;-2.9352,1.9054,-.8176;-2.0927,1.1347,.2017;-.5753,-.998,-.8238;-.0808,-.0599,-1.7345;.4115,-2.0077,-.629;-1.7069,-1.6246,-1.3584; 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 1161.8953 GEPOL Surface-area 873.9967 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02121518 796.53506943 -1654.55628461 -2776.94418688 1122.38790227 -0.07382770 -1710.73457760 852.71336242 2.00622466 51.000040531066 51.000040531066 102.000081062132 -54.242801780551 -4.636247295605 -58.879049076156 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 -681.4953 -681.2745 -681.2208 -531.4096 -530.6469 -530.5713 -530.5230 -530.4687 -530.3034 -530.0366 -191.7136 -35.3114 -34.0370 -33.9502 -31.8817 -30.7000 -30.6401 -30.5138 -30.1916 -30.1148 -29.5984 -17.3298 -17.0920 -16.9399 -16.2930 -16.2674 -16.2128 -16.1944 -15.9509 -15.6538 -14.9372 -14.7869 -13.6409 -13.1963 -12.9540 -12.8240 -12.6734 -12.4479 -12.4200 -12.3183 -12.0760 -11.7571 -11.6543 -11.2492 -11.0386 -10.6215 -10.3681 -10.3208 -10.2885 -10.1249 -9.9695 3.1752 3.7275 3.8737 4.8360 5.0506 5.9280 6.1192 6.8025 7.0604 7.6280 7.7748 8.2100 8.5841 9.0817 9.4480 9.8091 10.4780 10.9389 12.7471 13.1898 13.9097 15.2061 21.0801 22.0837 22.7082 23.0280 23.2600 23.4831 23.9885 24.2825 25.1215 25.3255 25.8391 25.9482 26.2927 26.4491 26.7575 27.2531 27.5082 27.9985 28.2268 28.7547 29.2487 29.7143 30.3446 30.9044 31.3122 31.3767 31.5779 31.7532 31.9697 32.3307 32.4156 32.6464 32.7565 32.9366 33.3941 33.6623 33.9246 34.3672 34.5517 34.7858 35.1441 35.5274 36.1213 36.7568 37.0436 37.4896 37.8429 38.7859 39.8173 40.7530 41.0754 42.2843 45.4040 46.3900 46.5806 46.9109 47.2316 47.4291 47.7203 47.8168 47.8749 48.0144 48.0772 48.2032 48.2632 48.3582 48.4837 48.6947 48.8267 48.9041 49.1077 49.1912 49.3278 49.4272 49.6313 50.0985 50.2492 51.4689 51.5729 52.6361 53.2963 53.5142 54.2411 54.8393 56.0475 56.9814 63.0945 64.9262 66.2454 67.2148 67.3456 67.8397 68.5125 68.8307 69.5468 70.9808 72.5330 72.8499 73.1806 74.1912 74.2587 75.2605 76.0459 78.5065 78.6715 84.7714 87.3203 89.1340 89.3286 270.7199 688.0794 689.2990 690.5080 693.7207 694.8925 697.0306 698.6671 890.4750 891.3377 899.1298 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 -0.910407 0.510998 0.499389 0.475701 -0.895327 0.476735 -0.812083 0.521812 0.469123 0.494178 -0.904385 0.478358 -0.864692 0.475162 0.475099 -0.898408 0.469802 0.471770 -0.901937 0.465230 0.474903 0.678657 -0.414458 -0.426876 -0.408344 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 0.4890 0.5006 0.5243 8.8953 0.5233 8.8121 0.4782 0.5309 0.5058 8.9044 0.5216 8.8647 0.5248 0.5249 8.8984 0.5302 0.5282 8.9019 0.5348 0.5251 4.3213 9.4145 9.4269 9.4083 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 0.5110 0.4994 0.4757 -0.8953 0.4767 -0.8121 0.5218 0.4691 0.4942 -0.9044 0.4784 -0.8647 0.4752 0.4751 -0.8984 0.4698 0.4718 -0.9019 0.4652 0.4749 0.6787 -0.4145 -0.4269 -0.4083 1.6747 0.7644 0.7787 0.7585 1.6641 0.7897 1.8467 0.7531 0.7650 0.7738 1.6656 0.7976 1.6967 0.7590 0.7589 1.6712 0.8049 0.7633 1.6509 0.7685 0.7919 3.6989 0.9782 0.9803 0.9892 1.6747 0.7644 0.7787 0.7585 1.6641 0.7897 1.8467 0.7531 0.7650 0.7738 1.6656 0.7976 1.6967 0.7590 0.7589 1.6712 0.8049 0.7633 1.6509 0.7685 0.7919 3.6989 0.9782 0.9803 0.9892 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5165 0.5491 0.5368 0.2460 0.2302 0.7586 0.6894 0.7654 0.1710 0.2100 0.6168 0.1040 0.8553 0.1500 0.6260 0.7589 0.7593 0.6445 0.7613 0.1606 0.7697 0.6821 0.9375 0.8461 0.9585 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 20 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009599678 -857.946998856798 5.11104 -4.37148 0.73955 9.65176 -9.83766 -0.18590 9.27869 -8.60098 0.67771 1.02019 2.59312 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:.8333,1.3785,1.2354;1.8022,1.1292,.9436;.5175,2.1962,.7018;3.6069,.4228,1.3445;3.0525,-1.2234,-1.1871;2.1704,-1.5786,-.9985;-.8756,-.3181,.4254;.1935,.6282,.9548;2.9564,-.8103,-2.0518;-1.211,-.9293,1.1243;3.1726,.7928,.5675;3.1497,.0523,-.0916;-1.7801,-2.0571,2.2782;-1.1301,-2.7666,2.2241;-2.5662,-2.4315,1.8663;-.1649,3.2836,-.133;-1.0866,2.9275,-.1195;.1385,3.1312,-1.0354;-2.5362,1.9894,.0541;-2.9352,1.9054,-.8176;-2.0927,1.1347,.2017;-.5753,-.998,-.8238;-.0808,-.0599,-1.7345;.4115,-2.0077,-.629;-1.7069,-1.6246,-1.3584; 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 796.5350694288 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 1.924e-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 0.015 sec Total time needed 0.027 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:.8333,1.3785,1.2354;1.8022,1.1292,.9436;.5175,2.1962,.7018;3.6069,.4228,1.3445;3.0525,-1.2234,-1.1871;2.1704,-1.5786,-.9985;-.8756,-.3181,.4254;.1935,.6282,.9548;2.9564,-.8103,-2.0518;-1.211,-.9293,1.1243;3.1726,.7928,.5675;3.1497,.0523,-.0916;-1.7801,-2.0571,2.2782;-1.1301,-2.7666,2.2241;-2.5662,-2.4315,1.8663;-.1649,3.2836,-.133;-1.0866,2.9275,-.1195;.1385,3.1312,-1.0354;-2.5362,1.9894,.0541;-2.9352,1.9054,-.8176;-2.0927,1.1347,.2017;-.5753,-.998,-.8238;-.0808,-.0599,-1.7345;.4115,-2.0077,-.629;-1.7069,-1.6246,-1.3584; 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 1161.8953 GEPOL Surface-area 873.9967 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02124242 796.53506943 -1654.55631185 -2776.94556095 1122.38924910 -0.07382774 -1710.73626794 852.71502552 2.00622273 51.000040529715 51.000040529715 102.000081059430 -54.242848894452 -4.636248506721 -58.879097401173 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 -681.4957 -681.2753 -681.2208 -531.4113 -530.6493 -530.5707 -530.5270 -530.4710 -530.3047 -530.0370 -191.7136 -35.3114 -34.0371 -33.9500 -31.8824 -30.7007 -30.6410 -30.5151 -30.1923 -30.1159 -29.5987 -17.3304 -17.0922 -16.9403 -16.2930 -16.2681 -16.2139 -16.1950 -15.9516 -15.6540 -14.9372 -14.7870 -13.6413 -13.1967 -12.9546 -12.8252 -12.6737 -12.4483 -12.4203 -12.3188 -12.0765 -11.7572 -11.6545 -11.2492 -11.0389 -10.6222 -10.3691 -10.3217 -10.2894 -10.1259 -9.9697 3.1747 3.7271 3.8733 4.8356 5.0502 5.9277 6.1190 6.8023 7.0602 7.6279 7.7746 8.2094 8.5839 9.0814 9.4478 9.8087 10.4776 10.9388 12.7472 13.1897 13.9098 15.2061 21.0798 22.0834 22.7078 23.0277 23.2597 23.4827 23.9882 24.2822 25.1209 25.3247 25.8384 25.9475 26.2923 26.4488 26.7570 27.2526 27.5079 27.9981 28.2264 28.7544 29.2484 29.7141 30.3444 30.9040 31.3114 31.3762 31.5776 31.7528 31.9692 32.3305 32.4154 32.6462 32.7565 32.9362 33.3939 33.6619 33.9244 34.3667 34.5516 34.7857 35.1443 35.5274 36.1211 36.7568 37.0433 37.4894 37.8430 38.7856 39.8170 40.7528 41.0753 42.2840 45.4039 46.3898 46.5806 46.9104 47.2313 47.4285 47.7198 47.8160 47.8748 48.0136 48.0767 48.2027 48.2624 48.3575 48.4831 48.6943 48.8259 48.9035 49.1072 49.1908 49.3278 49.4269 49.6309 50.0981 50.2486 51.4685 51.5724 52.6355 53.2956 53.5137 54.2407 54.8391 56.0474 56.9813 63.0945 64.9257 66.2453 67.2148 67.3450 67.8388 68.5117 68.8306 69.5467 70.9807 72.5325 72.8492 73.1801 74.1903 74.2579 75.2603 76.0456 78.5061 78.6708 84.7713 87.3204 89.1341 89.3288 270.7199 688.0777 689.2971 690.5064 693.7191 694.8908 697.0301 698.6658 890.4746 891.3375 899.1295 -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 -0.910423 0.510990 0.499412 0.475702 -0.895319 0.476712 -0.812072 0.521822 0.469140 0.494152 -0.904353 0.478349 -0.864721 0.475185 0.475086 -0.898471 0.469829 0.471791 -0.901937 0.465244 0.474901 0.678664 -0.414469 -0.426862 -0.408352 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 0.4890 0.5006 0.5243 8.8953 0.5233 8.8121 0.4782 0.5309 0.5058 8.9044 0.5217 8.8647 0.5248 0.5249 8.8985 0.5302 0.5282 8.9019 0.5348 0.5251 4.3213 9.4145 9.4269 9.4084 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 0.5110 0.4994 0.4757 -0.8953 0.4767 -0.8121 0.5218 0.4691 0.4942 -0.9044 0.4783 -0.8647 0.4752 0.4751 -0.8985 0.4698 0.4718 -0.9019 0.4652 0.4749 0.6787 -0.4145 -0.4269 -0.4084 1.6747 0.7644 0.7787 0.7585 1.6641 0.7897 1.8467 0.7531 0.7650 0.7738 1.6657 0.7976 1.6967 0.7590 0.7589 1.6711 0.8049 0.7633 1.6509 0.7684 0.7919 3.6989 0.9782 0.9803 0.9892 1.6747 0.7644 0.7787 0.7585 1.6641 0.7897 1.8467 0.7531 0.7650 0.7738 1.6657 0.7976 1.6967 0.7590 0.7589 1.6711 0.8049 0.7633 1.6509 0.7684 0.7919 3.6989 0.9782 0.9803 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5165 0.5491 0.5367 0.2459 0.2302 0.7586 0.6895 0.7653 0.1709 0.2100 0.6168 0.1040 0.8553 0.1499 0.6261 0.7588 0.7593 0.6445 0.7613 0.1606 0.7697 0.6821 0.9375 0.8462 0.9585 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 20 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009599678 -857.947026094169 5.11104 -4.37125 0.73979 9.65176 -9.83754 -0.18578 9.27869 -8.60105 0.67764 1.02029 2.59337