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:-.1782,2.4103,-.4794;-.1488,2.6578,.5071;.8159,2.3376,-.8273;-.9997,2.8096,2.3651;2.6717,-.3105,-.7208;2.3131,-.4002,.1686;-1.1781,.0391,-.5526;-.5957,1.4839,-.5348;2.0062,-.767,-1.2923;-2.0438,.0635,-.9766;-.1093,2.9702,2.032;.4173,2.265,2.4241;.2111,-3.8268,-.838;-.3549,-3.3405,-.2242;-.4093,-4.3035,-1.4008;2.1576,2.207,-1.2895;2.7206,2.7551,-.7311;2.4091,1.2633,-1.0775;.7265,-1.4395,-2.2057;.0177,-.9114,-1.8049;.6081,-2.3227,-1.8026;-1.2117,-.6226,.7541;-2.1741,-.0496,1.5921;-1.5159,-1.997,.6198;.0572,-.4935,1.3272; 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 796.1177001116 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.965e-02 Time for diagonalization 0.012 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 0.031 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:-.1782,2.4103,-.4794;-.1488,2.6578,.5071;.8159,2.3376,-.8273;-.9997,2.8096,2.3651;2.6717,-.3105,-.7208;2.3131,-.4002,.1686;-1.1781,.0391,-.5526;-.5957,1.4839,-.5348;2.0062,-.767,-1.2923;-2.0438,.0635,-.9766;-.1093,2.9702,2.032;.4173,2.265,2.4241;.2111,-3.8268,-.838;-.3549,-3.3405,-.2242;-.4093,-4.3035,-1.4008;2.1576,2.207,-1.2895;2.7206,2.7551,-.7311;2.4091,1.2633,-1.0775;.7265,-1.4395,-2.2057;.0177,-.9114,-1.8049;.6081,-2.3227,-1.8026;-1.2117,-.6226,.7541;-2.1741,-.0496,1.5921;-1.5159,-1.997,.6198;.0572,-.4935,1.3272; 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 1778 GEPOL Volume 1157.9282 GEPOL Surface-area 861.9737 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02008598 796.11770011 -1654.13778609 -2775.41388099 1121.27609489 -0.07995978 -1710.72345830 852.70337232 2.00623513 50.999962763933 50.999962763933 101.999925527865 -54.239679204122 -4.634301066416 -58.873980270538 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 -681.5198 -681.4157 -681.3061 -531.5164 -530.9959 -530.5830 -530.4110 -530.3337 -530.1742 -529.9979 -191.8560 -35.4023 -34.1257 -34.0421 -31.9937 -30.8994 -30.5910 -30.3862 -30.1627 -29.9703 -29.6708 -17.2926 -17.2179 -17.1414 -16.4842 -16.3128 -16.1744 -15.9031 -15.8281 -15.6083 -15.0399 -14.8919 -13.6585 -13.1572 -12.9269 -12.7538 -12.6560 -12.5583 -12.5124 -12.3660 -12.2315 -11.7985 -11.7246 -11.3161 -11.0882 -10.7877 -10.5320 -10.1906 -10.1109 -10.0747 -9.8920 2.9206 3.6586 4.2867 4.5193 4.9911 5.9676 6.2827 6.3971 6.8611 7.6254 7.9678 8.3692 8.6623 9.1511 9.4697 9.5741 10.3462 11.0390 12.3774 13.2878 13.7470 15.1477 20.9478 21.8315 22.6875 22.8318 23.5784 23.7335 24.1715 24.4267 24.9091 25.3970 25.9217 26.2584 26.3188 26.4858 26.9203 27.1635 27.5866 27.6851 27.9840 28.7214 28.9788 29.3239 29.8889 30.5783 30.8897 31.1833 31.3667 31.5200 31.9163 32.1287 32.4154 32.8056 32.8889 33.0401 33.1823 33.6704 33.9277 34.3261 35.0508 35.5403 35.7552 36.2531 36.4423 36.7059 37.3648 37.6995 38.5242 38.6724 39.6387 40.0015 41.5607 42.1234 45.2514 46.3207 46.6587 46.8451 46.9069 47.2706 47.6415 47.8863 47.9115 48.0127 48.0751 48.1543 48.3951 48.4895 48.5803 48.6302 48.8558 48.9166 49.1038 49.2587 49.3599 49.4525 49.6439 49.9646 50.3222 50.8537 52.0837 52.5050 52.8788 53.4972 54.0898 54.2927 55.6318 57.0162 62.3732 64.7894 66.2917 66.8069 67.0820 67.6641 68.1637 69.3014 69.7033 70.6669 72.1968 72.6682 73.2523 73.9255 74.3804 74.7365 75.8817 77.8111 79.3735 84.2709 87.6426 88.9115 89.2381 270.6712 688.2020 688.6334 691.5543 693.7608 695.2762 696.2423 698.2932 890.6819 891.0716 899.2069 -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 -0.907111 0.507968 0.509731 0.485467 -0.914953 0.457261 -0.773251 0.523971 0.462696 0.486266 -0.856455 0.484204 -0.893843 0.466046 0.465488 -0.905924 0.476483 0.478958 -0.930802 0.462801 0.451784 0.696627 -0.407335 -0.415760 -0.410318 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 8.9071 0.4920 0.4903 0.5145 8.9150 0.5427 8.7733 0.4760 0.5373 0.5137 8.8565 0.5158 8.8938 0.5340 0.5345 8.9059 0.5235 0.5210 8.9308 0.5372 0.5482 4.3034 9.4073 9.4158 9.4103 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 -0.9071 0.5080 0.5097 0.4855 -0.9150 0.4573 -0.7733 0.5240 0.4627 0.4863 -0.8565 0.4842 -0.8938 0.4660 0.4655 -0.9059 0.4765 0.4790 -0.9308 0.4628 0.4518 0.6966 -0.4073 -0.4158 -0.4103 1.6817 0.7690 0.7636 0.7500 1.6363 0.7841 1.8888 0.7512 0.8140 0.7446 1.7250 0.7525 1.6497 0.7938 0.7682 1.6641 0.7584 0.7977 1.6201 0.7998 0.8213 3.6714 0.9901 0.9915 0.9855 1.6817 0.7690 0.7636 0.7500 1.6363 0.7841 1.8888 0.7512 0.8140 0.7446 1.7250 0.7525 1.6497 0.7938 0.7682 1.6641 0.7584 0.7977 1.6201 0.7998 0.8213 3.6714 0.9901 0.9915 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5632 0.4992 0.5485 0.2040 0.2630 0.7483 0.7630 0.6428 0.1903 0.1974 0.7368 0.8210 0.1727 0.7476 0.7153 0.7704 0.1384 0.7576 0.6061 0.7080 0.6842 0.9557 0.8808 0.9245 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009790114 -857.946902181483 11.00831 -11.45805 -0.44974 7.15251 -4.90674 2.24577 -9.05892 9.69883 0.63992 2.37807 6.04459 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:-.1788,2.4086,-.4829;-.1556,2.656,.5033;.8185,2.3385,-.8234;-.9998,2.8097,2.3649;2.6723,-.3111,-.7198;2.3122,-.4004,.169;-1.1775,.0373,-.5502;-.5931,1.4812,-.5387;2.0078,-.7673,-1.2923;-2.0432,.0607,-.9746;-.1101,2.969,2.028;.4205,2.2671,2.4234;.2106,-3.8244,-.8409;-.356,-3.3422,-.2244;-.4087,-4.3,-1.4038;2.158,2.2066,-1.2888;2.7207,2.7556,-.7307;2.41,1.2631,-1.0764;.7272,-1.4376,-2.207;.0184,-.9104,-1.8048;.6072,-2.3214,-1.8063;-1.2121,-.6222,.7576;-2.1741,-.0477,1.5949;-1.5184,-1.9968,.6244;.0566,-.4941,1.3315; 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 796.0548536340 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 1.968e-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:-.1788,2.4086,-.4829;-.1556,2.656,.5033;.8185,2.3385,-.8234;-.9998,2.8097,2.3649;2.6723,-.3111,-.7198;2.3122,-.4004,.169;-1.1775,.0373,-.5502;-.5931,1.4812,-.5387;2.0078,-.7673,-1.2923;-2.0432,.0607,-.9746;-.1101,2.969,2.028;.4205,2.2671,2.4234;.2106,-3.8244,-.8409;-.356,-3.3422,-.2244;-.4087,-4.3,-1.4038;2.158,2.2066,-1.2888;2.7207,2.7556,-.7307;2.41,1.2631,-1.0764;.7272,-1.4376,-2.207;.0184,-.9104,-1.8048;.6072,-2.3214,-1.8063;-1.2121,-.6222,.7576;-2.1741,-.0477,1.5949;-1.5184,-1.9968,.6244;.0566,-.4941,1.3315; 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 1778 GEPOL Volume 1158.0228 GEPOL Surface-area 862.1566 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02001545 796.05485363 -1654.07486909 -2775.29763111 1121.22276202 -0.08000473 -1710.72279414 852.70277869 2.00623574 50.999966158788 50.999966158788 101.999932317575 -54.239683617364 -4.634272445419 -58.873956062783 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 -681.5069 -681.4183 -681.3075 -531.5152 -530.9767 -530.5850 -530.4086 -530.3517 -530.1769 -529.9948 -191.8546 -35.3982 -34.1213 -34.0399 -31.9962 -30.8801 -30.5915 -30.3972 -30.1670 -29.9704 -29.6731 -17.2914 -17.2177 -17.1388 -16.4706 -16.3145 -16.1783 -15.9052 -15.8273 -15.6108 -15.0361 -14.8903 -13.6579 -13.1557 -12.9167 -12.7516 -12.6536 -12.5585 -12.5166 -12.3687 -12.2316 -11.7974 -11.7248 -11.3141 -11.0873 -10.7772 -10.5353 -10.1934 -10.1135 -10.0767 -9.8916 2.9193 3.6569 4.2863 4.5198 4.9910 5.9637 6.2799 6.3994 6.8623 7.6230 7.9649 8.3687 8.6643 9.1448 9.4711 9.5767 10.3477 11.0278 12.3814 13.2856 13.7474 15.1433 20.9412 21.8229 22.6857 22.8435 23.5841 23.7366 24.1715 24.4292 24.9055 25.4008 25.9201 26.2582 26.3138 26.4888 26.9351 27.1614 27.5958 27.6808 27.9836 28.7264 28.9783 29.3247 29.9000 30.5792 30.8940 31.1803 31.3628 31.5159 31.9084 32.1289 32.4165 32.7998 32.8848 33.0430 33.1776 33.6616 33.9264 34.3225 35.0544 35.5418 35.7543 36.2469 36.4346 36.7020 37.3590 37.6984 38.5162 38.6663 39.6465 40.0084 41.5635 42.1279 45.2438 46.3264 46.6628 46.8422 46.9048 47.2865 47.6440 47.8926 47.9167 48.0144 48.0696 48.1466 48.3946 48.4886 48.5810 48.6292 48.8557 48.9179 49.0989 49.2585 49.3571 49.4581 49.6389 49.9554 50.3156 50.8433 52.0841 52.5079 52.8728 53.4995 54.0853 54.2862 55.6243 57.0169 62.3772 64.7778 66.2886 66.8024 67.0746 67.6589 68.1570 69.3007 69.7049 70.6571 72.1672 72.6696 73.2622 73.9290 74.3715 74.7338 75.8742 77.8328 79.3760 84.2744 87.6289 88.9168 89.2290 270.6680 688.2049 688.6265 691.5444 693.7589 695.2736 696.2395 698.3037 890.6770 891.0695 899.1947 -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 -0.907081 0.507946 0.509730 0.485442 -0.914933 0.457282 -0.773187 0.523869 0.462678 0.486297 -0.856440 0.484212 -0.893750 0.466121 0.465465 -0.905769 0.476544 0.478973 -0.930844 0.462727 0.451812 0.696709 -0.407325 -0.416144 -0.410336 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 8.9071 0.4921 0.4903 0.5146 8.9149 0.5427 8.7732 0.4761 0.5373 0.5137 8.8564 0.5158 8.8938 0.5339 0.5345 8.9058 0.5235 0.5210 8.9308 0.5373 0.5482 4.3033 9.4073 9.4161 9.4103 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 -0.9071 0.5079 0.5097 0.4854 -0.9149 0.4573 -0.7732 0.5239 0.4627 0.4863 -0.8564 0.4842 -0.8938 0.4661 0.4655 -0.9058 0.4765 0.4790 -0.9308 0.4627 0.4518 0.6967 -0.4073 -0.4161 -0.4103 1.6816 0.7690 0.7635 0.7501 1.6363 0.7841 1.8889 0.7513 0.8141 0.7446 1.7250 0.7525 1.6498 0.7937 0.7682 1.6643 0.7583 0.7977 1.6201 0.7998 0.8212 3.6713 0.9901 0.9909 0.9855 1.6816 0.7690 0.7635 0.7501 1.6363 0.7841 1.8889 0.7513 0.8141 0.7446 1.7250 0.7525 1.6498 0.7937 0.7682 1.6643 0.7583 0.7977 1.6201 0.7998 0.8212 3.6713 0.9901 0.9909 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5634 0.4989 0.5487 0.2039 0.2633 0.7483 0.7630 0.6429 0.1902 0.1973 0.7368 0.8212 0.1726 0.7476 0.7156 0.7704 0.1383 0.7576 0.6061 0.7082 0.6843 0.9556 0.8806 0.9246 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009788721 -857.946893118572 11.01711 -11.46070 -0.44359 7.14983 -4.90298 2.24685 -9.08586 9.72631 0.64044 2.37809 6.04462 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:-.1797,2.4073,-.4873;-.1464,2.6525,.4985;.8155,2.3362,-.8361;-1.0024,2.8089,2.3575;2.673,-.3121,-.7183;2.3126,-.4019,.1702;-1.1767,.0353,-.545;-.5956,1.4807,-.5376;2.0087,-.7673,-1.2915;-2.0423,.0559,-.9701;-.1109,2.9681,2.0233;.4214,2.268,2.4222;.2096,-3.8231,-.8455;-.3564,-3.3411,-.2285;-.4096,-4.2947,-1.4095;2.1596,2.2067,-1.2857;2.7175,2.7565,-.7232;2.4115,1.2633,-1.0731;.7273,-1.435,-2.2094;.0189,-.9087,-1.8052;.6079,-2.3182,-1.808;-1.2124,-.622,.7639;-2.1744,-.0468,1.6004;-1.52,-1.9971,.6315;.0558,-.4938,1.3389; 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 795.8921262558 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 1.970e-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 0.025 sec Total time needed 0.051 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:-.1797,2.4073,-.4873;-.1464,2.6525,.4985;.8155,2.3362,-.8361;-1.0024,2.8089,2.3575;2.673,-.3121,-.7183;2.3126,-.4019,.1702;-1.1767,.0353,-.545;-.5956,1.4807,-.5376;2.0087,-.7673,-1.2915;-2.0423,.0559,-.9701;-.1109,2.9681,2.0233;.4214,2.268,2.4222;.2096,-3.8231,-.8455;-.3564,-3.3411,-.2285;-.4096,-4.2947,-1.4095;2.1596,2.2067,-1.2857;2.7175,2.7565,-.7232;2.4115,1.2633,-1.0731;.7273,-1.435,-2.2094;.0189,-.9087,-1.8052;.6079,-2.3182,-1.808;-1.2124,-.622,.7639;-2.1744,-.0468,1.6004;-1.52,-1.9971,.6315;.0558,-.4938,1.3389; 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 1779 GEPOL Volume 1158.1988 GEPOL Surface-area 862.6161 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01995611 795.89212626 -1653.91208236 -2774.96127550 1121.04919314 -0.08006501 -1710.72138781 852.70143171 2.00623726 50.999962352047 50.999962352047 101.999924704093 -54.239459992778 -4.634184939540 -58.873644932318 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 -681.5044 -681.4158 -681.3064 -531.5110 -530.9906 -530.5976 -530.4086 -530.3374 -530.1772 -529.9960 -191.8547 -35.3941 -34.1172 -34.0371 -31.9973 -30.8715 -30.5934 -30.4025 -30.1693 -29.9714 -29.6770 -17.2886 -17.2160 -17.1340 -16.4699 -16.3200 -16.1776 -15.9061 -15.8255 -15.6115 -15.0326 -14.8875 -13.6614 -13.1553 -12.9114 -12.7493 -12.6532 -12.5582 -12.5178 -12.3700 -12.2338 -11.7964 -11.7254 -11.3122 -11.0863 -10.7785 -10.5338 -10.1927 -10.1138 -10.0792 -9.8928 2.9140 3.6530 4.2851 4.5207 4.9887 5.9548 6.2760 6.4030 6.8657 7.6206 7.9624 8.3642 8.6648 9.1399 9.4698 9.5790 10.3385 11.0297 12.3820 13.2848 13.7486 15.1398 20.9355 21.8419 22.6856 22.8235 23.5763 23.7421 24.1718 24.4324 24.9057 25.4076 25.9159 26.2590 26.3090 26.4908 26.9223 27.1646 27.5916 27.6740 27.9747 28.7313 28.9862 29.3271 29.9105 30.5799 30.8878 31.1792 31.3584 31.5223 31.9040 32.1297 32.4134 32.7973 32.8871 33.0450 33.1695 33.6604 33.9274 34.3177 35.0559 35.5447 35.7555 36.2517 36.4388 36.6931 37.3596 37.6994 38.5164 38.6651 39.6431 40.0212 41.5537 42.1311 45.2403 46.3338 46.6592 46.8494 46.9060 47.2906 47.6458 47.8885 47.9133 48.0115 48.0677 48.1479 48.3940 48.4830 48.5771 48.6255 48.8547 48.9187 49.0890 49.2564 49.3572 49.4383 49.6316 49.9388 50.3070 50.8522 52.0787 52.5083 52.8586 53.4972 54.0995 54.2870 55.6120 57.0130 62.3815 64.7507 66.2872 66.8053 67.0796 67.6539 68.1455 69.2758 69.6954 70.6545 72.1329 72.6708 73.2667 73.9137 74.3682 74.7141 75.8642 77.8599 79.3902 84.2794 87.6140 88.9249 89.2162 270.6604 688.1934 688.6178 691.5356 693.7654 695.2620 696.2297 698.3017 890.6700 891.0641 899.1823 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 -0.906970 0.507781 0.509755 0.485486 -0.914803 0.457330 -0.773087 0.523777 0.462643 0.486313 -0.856683 0.484356 -0.893506 0.466034 0.465391 -0.905675 0.476709 0.479060 -0.930781 0.462559 0.451812 0.696859 -0.407292 -0.416761 -0.410307 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 8.9070 0.4922 0.4902 0.5145 8.9148 0.5427 8.7731 0.4762 0.5374 0.5137 8.8567 0.5156 8.8935 0.5340 0.5346 8.9057 0.5233 0.5209 8.9308 0.5374 0.5482 4.3031 9.4073 9.4168 9.4103 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 -0.9070 0.5078 0.5098 0.4855 -0.9148 0.4573 -0.7731 0.5238 0.4626 0.4863 -0.8567 0.4844 -0.8935 0.4660 0.4654 -0.9057 0.4767 0.4791 -0.9308 0.4626 0.4518 0.6969 -0.4073 -0.4168 -0.4103 1.6820 0.7692 0.7635 0.7501 1.6364 0.7840 1.8890 0.7514 0.8141 0.7445 1.7245 0.7524 1.6500 0.7937 0.7682 1.6646 0.7582 0.7976 1.6201 0.7999 0.8212 3.6711 0.9902 0.9899 0.9855 1.6820 0.7692 0.7635 0.7501 1.6364 0.7840 1.8890 0.7514 0.8141 0.7445 1.7245 0.7524 1.6500 0.7937 0.7682 1.6646 0.7582 0.7976 1.6201 0.7999 0.8212 3.6711 0.9902 0.9899 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5638 0.4986 0.5491 0.2037 0.2635 0.7481 0.7630 0.6432 0.1901 0.1972 0.7368 0.8218 0.1724 0.7474 0.7160 0.7704 0.1381 0.7574 0.6061 0.7085 0.6845 0.9556 0.8800 0.9248 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009787545 -857.946916499305 11.02425 -11.46076 -0.43651 7.14885 -4.90035 2.24851 -9.14413 9.76794 0.62380 2.37391 6.03401 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:-.1796,2.4072,-.4882;-.151,2.654,.4975;.8173,2.3361,-.8321;-1.0016,2.8096,2.3574;2.6731,-.3122,-.7175;2.3131,-.4021,.1712;-1.1772,.035,-.5439;-.595,1.4803,-.5388;2.0085,-.7673,-1.2905;-2.0429,.0555,-.9687;-.1106,2.9687,2.0227;.4205,2.2666,2.418;.2095,-3.8228,-.8463;-.3564,-3.3397,-.2302;-.4101,-4.2954,-1.4102;2.1595,2.2064,-1.2852;2.7194,2.756,-.7247;2.4115,1.263,-1.073;.7273,-1.4342,-2.2094;.0188,-.9079,-1.8056;.6079,-2.3174,-1.8079;-1.2123,-.6226,.7648;-2.1742,-.0476,1.6017;-1.5192,-1.9977,.6324;.0561,-.4939,1.3391; 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 795.8920990505 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.040 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:-.1796,2.4072,-.4882;-.151,2.654,.4975;.8173,2.3361,-.8321;-1.0016,2.8096,2.3574;2.6731,-.3122,-.7175;2.3131,-.4021,.1712;-1.1772,.035,-.5439;-.595,1.4803,-.5388;2.0085,-.7673,-1.2905;-2.0429,.0555,-.9687;-.1106,2.9687,2.0227;.4205,2.2666,2.418;.2095,-3.8228,-.8463;-.3564,-3.3397,-.2302;-.4101,-4.2954,-1.4102;2.1595,2.2064,-1.2852;2.7194,2.756,-.7247;2.4115,1.263,-1.073;.7273,-1.4342,-2.2094;.0188,-.9079,-1.8056;.6079,-2.3174,-1.8079;-1.2123,-.6226,.7648;-2.1742,-.0476,1.6017;-1.5192,-1.9977,.6324;.0561,-.4939,1.3391; 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 1158.1689 GEPOL Surface-area 862.5888 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01999378 795.89209905 -1653.91209283 -2774.95856647 1121.04647364 -0.08008847 -1710.72252327 852.70252949 2.00623601 50.999963526193 50.999963526193 101.999927052386 -54.239535997802 -4.634191649293 -58.873727647095 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 -681.5122 -681.4173 -681.3056 -531.5109 -531.0028 -530.5862 -530.4107 -530.3292 -530.1746 -529.9980 -191.8549 -35.3953 -34.1189 -34.0378 -31.9965 -30.8834 -30.5934 -30.3964 -30.1667 -29.9714 -29.6760 -17.2885 -17.2158 -17.1333 -16.4807 -16.3196 -16.1741 -15.9046 -15.8248 -15.6099 -15.0338 -14.8879 -13.6619 -13.1544 -12.9153 -12.7496 -12.6541 -12.5583 -12.5166 -12.3678 -12.2324 -11.7971 -11.7258 -11.3132 -11.0873 -10.7836 -10.5348 -10.1906 -10.1121 -10.0777 -9.8931 2.9137 3.6532 4.2859 4.5206 4.9889 5.9567 6.2772 6.4014 6.8656 7.6203 7.9651 8.3641 8.6637 9.1426 9.4697 9.5738 10.3445 11.0276 12.3826 13.2862 13.7488 15.1397 20.9342 21.8303 22.6867 22.8296 23.5787 23.7434 24.1737 24.4340 24.9056 25.4056 25.9173 26.2592 26.3094 26.4896 26.9278 27.1665 27.5943 27.6759 27.9765 28.7302 28.9856 29.3264 29.9090 30.5797 30.8845 31.1824 31.3576 31.5238 31.9045 32.1309 32.4153 32.7979 32.8866 33.0460 33.1690 33.6596 33.9253 34.3195 35.0549 35.5436 35.7589 36.2524 36.4370 36.6943 37.3600 37.6986 38.5138 38.6612 39.6462 40.0219 41.5574 42.1348 45.2381 46.3326 46.6578 46.8487 46.9049 47.2849 47.6433 47.8873 47.9106 48.0118 48.0700 48.1498 48.3945 48.4830 48.5785 48.6274 48.8550 48.9179 49.0931 49.2540 49.3580 49.4488 49.6359 49.9447 50.3129 50.8492 52.0758 52.5050 52.8577 53.4996 54.0939 54.2893 55.6118 57.0147 62.3815 64.7576 66.2895 66.8075 67.0826 67.6555 68.1494 69.2825 69.6940 70.6494 72.1511 72.6693 73.2632 73.9114 74.3693 74.7164 75.8629 77.8421 79.4017 84.2794 87.6171 88.9239 89.2156 270.6631 688.1940 688.6221 691.5457 693.7655 695.2594 696.2350 698.3048 890.6677 891.0603 899.1796 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 -0.906930 0.507732 0.509892 0.485521 -0.914742 0.457332 -0.773009 0.523712 0.462623 0.486287 -0.856811 0.484344 -0.893416 0.465893 0.465447 -0.905632 0.476717 0.479062 -0.930687 0.462422 0.451821 0.696846 -0.407299 -0.416848 -0.410278 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 8.9069 0.4923 0.4901 0.5145 8.9147 0.5427 8.7730 0.4763 0.5374 0.5137 8.8568 0.5157 8.8934 0.5341 0.5346 8.9056 0.5233 0.5209 8.9307 0.5376 0.5482 4.3032 9.4073 9.4168 9.4103 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 -0.9069 0.5077 0.5099 0.4855 -0.9147 0.4573 -0.7730 0.5237 0.4626 0.4863 -0.8568 0.4843 -0.8934 0.4659 0.4654 -0.9056 0.4767 0.4791 -0.9307 0.4624 0.4518 0.6968 -0.4073 -0.4168 -0.4103 1.6820 0.7692 0.7632 0.7501 1.6365 0.7840 1.8891 0.7515 0.8141 0.7445 1.7243 0.7524 1.6501 0.7938 0.7682 1.6645 0.7582 0.7977 1.6202 0.8000 0.8212 3.6712 0.9902 0.9898 0.9856 1.6820 0.7692 0.7632 0.7501 1.6365 0.7840 1.8891 0.7515 0.8141 0.7445 1.7243 0.7524 1.6501 0.7938 0.7682 1.6645 0.7582 0.7977 1.6202 0.8000 0.8212 3.6712 0.9902 0.9898 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5639 0.4984 0.5492 0.2036 0.2635 0.7481 0.7631 0.6432 0.1901 0.1970 0.7368 0.8221 0.1723 0.7474 0.7161 0.7704 0.1382 0.7574 0.6061 0.7087 0.6845 0.9556 0.8798 0.9248 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009788000 -857.946956873872 11.02078 -11.45810 -0.43731 7.15280 -4.90481 2.24798 -9.15245 9.77194 0.61949 2.37243 6.03025 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:-.1795,2.4044,-.494;-.1559,2.6541,.4912;.8202,2.334,-.8318;-1.0012,2.8071,2.3533;2.674,-.313,-.7137;2.311,-.4032,.1737;-1.1772,.0313,-.5388;-.593,1.4764,-.5426;2.0104,-.7657,-1.2896;-2.0428,.0503,-.9636;-.1124,2.9701,2.0166;.4231,2.2739,2.4146;.2077,-3.8189,-.8522;-.3577,-3.3415,-.231;-.4127,-4.2895,-1.4187;2.161,2.2054,-1.2836;2.7184,2.7561,-.7219;2.4132,1.2625,-1.0698;.7278,-1.4297,-2.2103;.0199,-.9046,-1.8042;.6068,-2.3149,-1.8129;-1.2121,-.6243,.7707;-2.1735,-.047,1.6066;-1.5197,-1.9996,.6404;.0565,-.4959,1.3445; 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 795.8412861399 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 1.974e-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 0.011 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:-.1795,2.4044,-.494;-.1559,2.6541,.4912;.8202,2.334,-.8318;-1.0012,2.8071,2.3533;2.674,-.313,-.7137;2.311,-.4032,.1737;-1.1772,.0313,-.5388;-.593,1.4764,-.5426;2.0104,-.7657,-1.2896;-2.0428,.0503,-.9636;-.1124,2.9701,2.0166;.4231,2.2739,2.4146;.2077,-3.8189,-.8522;-.3577,-3.3415,-.231;-.4127,-4.2895,-1.4187;2.161,2.2054,-1.2836;2.7184,2.7561,-.7219;2.4132,1.2625,-1.0698;.7278,-1.4297,-2.2103;.0199,-.9046,-1.8042;.6068,-2.3149,-1.8129;-1.2121,-.6243,.7707;-2.1735,-.047,1.6066;-1.5197,-1.9996,.6404;.0565,-.4959,1.3445; 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 1158.1489 GEPOL Surface-area 862.6188 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01992749 795.84128614 -1653.86121363 -2774.86218090 1121.00096727 -0.08017232 -1710.72272877 852.70280128 2.00623561 50.999965711570 50.999965711570 101.999931423140 -54.239612703982 -4.634182841395 -58.873795545377 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 -681.4979 -681.4160 -681.3067 -531.5028 -530.9964 -530.6047 -530.4075 -530.3375 -530.1776 -529.9908 -191.8529 -35.3920 -34.1146 -34.0366 -31.9926 -30.8910 -30.5992 -30.3932 -30.1649 -29.9722 -29.6736 -17.2852 -17.2127 -17.1280 -16.4864 -16.3277 -16.1686 -15.9044 -15.8192 -15.6098 -15.0310 -14.8865 -13.6640 -13.1545 -12.9162 -12.7468 -12.6519 -12.5576 -12.5174 -12.3674 -12.2338 -11.7942 -11.7253 -11.3111 -11.0851 -10.7821 -10.5424 -10.1888 -10.1095 -10.0798 -9.8904 2.9134 3.6533 4.2854 4.5210 4.9875 5.9631 6.2743 6.3984 6.8665 7.6185 7.9629 8.3654 8.6642 9.1377 9.4678 9.5679 10.3449 11.0174 12.3891 13.2874 13.7499 15.1378 20.9291 21.8188 22.6841 22.8336 23.5865 23.7468 24.1733 24.4372 24.9018 25.4077 25.9187 26.2619 26.3128 26.4897 26.9336 27.1678 27.5946 27.6727 27.9809 28.7359 28.9895 29.3316 29.9174 30.5808 30.8913 31.1824 31.3555 31.5089 31.8999 32.1319 32.4149 32.7941 32.8837 33.0459 33.1672 33.6496 33.9216 34.3158 35.0615 35.5476 35.7534 36.2484 36.4298 36.6903 37.3586 37.6954 38.5156 38.6505 39.6668 40.0311 41.5626 42.1404 45.2381 46.3360 46.6610 46.8520 46.9072 47.2849 47.6441 47.8834 47.9116 48.0096 48.0682 48.1480 48.3901 48.4783 48.5802 48.6269 48.8557 48.9158 49.0890 49.2514 49.3564 49.4520 49.6371 49.9405 50.3106 50.8423 52.0733 52.4976 52.8530 53.4970 54.0898 54.2812 55.6022 57.0150 62.3870 64.7833 66.2884 66.7913 67.0627 67.6534 68.1369 69.2831 69.6913 70.6370 72.1825 72.6630 73.2540 73.9170 74.3555 74.7084 75.8444 77.8290 79.4159 84.2860 87.6144 88.9218 89.2149 270.6683 688.1957 688.6145 691.5337 693.7551 695.2567 696.2273 698.3100 890.6719 891.0554 899.1736 -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 -0.906933 0.507718 0.509901 0.485510 -0.914701 0.457360 -0.772860 0.523587 0.462586 0.486251 -0.856786 0.484195 -0.893275 0.465865 0.465638 -0.905503 0.476851 0.479164 -0.930790 0.462271 0.451815 0.696710 -0.407350 -0.416995 -0.410231 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 8.9069 0.4923 0.4901 0.5145 8.9147 0.5426 8.7729 0.4764 0.5374 0.5137 8.8568 0.5158 8.8933 0.5341 0.5344 8.9055 0.5231 0.5208 8.9308 0.5377 0.5482 4.3033 9.4074 9.4170 9.4102 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 -0.9069 0.5077 0.5099 0.4855 -0.9147 0.4574 -0.7729 0.5236 0.4626 0.4863 -0.8568 0.4842 -0.8933 0.4659 0.4656 -0.9055 0.4769 0.4792 -0.9308 0.4623 0.4518 0.6967 -0.4074 -0.4170 -0.4102 1.6821 0.7692 0.7630 0.7501 1.6366 0.7840 1.8893 0.7516 0.8142 0.7445 1.7243 0.7525 1.6504 0.7938 0.7681 1.6648 0.7581 0.7976 1.6200 0.8002 0.8212 3.6713 0.9901 0.9895 0.9856 1.6821 0.7692 0.7630 0.7501 1.6366 0.7840 1.8893 0.7516 0.8142 0.7445 1.7243 0.7525 1.6504 0.7938 0.7681 1.6648 0.7581 0.7976 1.6200 0.8002 0.8212 3.6713 0.9901 0.9895 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5643 0.4978 0.5496 0.2033 0.2640 0.7481 0.7630 0.6434 0.1902 0.1968 0.7368 0.8225 0.1722 0.7476 0.7164 0.7702 0.1383 0.7573 0.6060 0.7089 0.6844 0.9555 0.8799 0.9249 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009787832 -857.946935256632 11.01946 -11.45336 -0.43390 7.16329 -4.91682 2.24647 -9.20204 9.81299 0.61096 2.36815 6.01937 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:-.18,2.4038,-.4948;-.1548,2.6532,.4903;.8196,2.3336,-.8338;-1.0012,2.8117,2.3522;2.6736,-.3126,-.7135;2.3127,-.4025,.1748;-1.1768,.0304,-.5375;-.5932,1.4758,-.5426;2.0095,-.767,-1.2873;-2.0424,.0489,-.9624;-.1113,2.9703,2.0154;.4209,2.2713,2.4133;.2071,-3.8187,-.854;-.3586,-3.3387,-.2353;-.4128,-4.29,-1.4196;2.1609,2.2055,-1.283;2.7183,2.7557,-.7206;2.4132,1.2623,-1.0703;.7277,-1.4292,-2.2107;.0198,-.9035,-1.8051;.6075,-2.3135,-1.8111;-1.2116,-.6249,.7721;-2.1731,-.0478,1.6081;-1.5195,-2.0001,.6419;.0569,-.4966,1.3464; 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 795.8346526802 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 1.975e-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:-.18,2.4038,-.4948;-.1548,2.6532,.4903;.8196,2.3336,-.8338;-1.0012,2.8117,2.3522;2.6736,-.3126,-.7135;2.3127,-.4025,.1748;-1.1768,.0304,-.5375;-.5932,1.4758,-.5426;2.0095,-.767,-1.2873;-2.0424,.0489,-.9624;-.1113,2.9703,2.0154;.4209,2.2713,2.4133;.2071,-3.8187,-.854;-.3586,-3.3387,-.2353;-.4128,-4.29,-1.4196;2.1609,2.2055,-1.283;2.7183,2.7557,-.7206;2.4132,1.2623,-1.0703;.7277,-1.4292,-2.2107;.0198,-.9035,-1.8051;.6075,-2.3135,-1.8111;-1.2116,-.6249,.7721;-2.1731,-.0478,1.6081;-1.5195,-2.0001,.6419;.0569,-.4966,1.3464; 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 1158.1304 GEPOL Surface-area 862.6970 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01995128 795.83465268 -1653.85460396 -2774.84423340 1120.98962943 -0.08018913 -1710.72343514 852.70348386 2.00623484 50.999964432244 50.999964432244 101.999928864488 -54.239675168757 -4.634196552698 -58.873871721455 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 -681.5106 -681.4154 -681.3029 -531.5170 -530.9779 -530.5905 -530.4041 -530.3462 -530.1796 -529.9952 -191.8524 -35.3931 -34.1165 -34.0359 -31.9968 -30.8795 -30.5966 -30.4000 -30.1671 -29.9711 -29.6757 -17.2877 -17.2145 -17.1286 -16.4758 -16.3244 -16.1743 -15.9052 -15.8229 -15.6109 -15.0319 -14.8867 -13.6645 -13.1545 -12.9119 -12.7478 -12.6532 -12.5583 -12.5186 -12.3688 -12.2340 -11.7960 -11.7260 -11.3117 -11.0848 -10.7760 -10.5384 -10.1914 -10.1117 -10.0805 -9.8921 2.9130 3.6533 4.2862 4.5214 4.9873 5.9628 6.2771 6.3984 6.8683 7.6162 7.9664 8.3647 8.6659 9.1381 9.4677 9.5706 10.3460 11.0168 12.3898 13.2895 13.7493 15.1377 20.9266 21.8214 22.6849 22.8276 23.5809 23.7492 24.1753 24.4388 24.9035 25.4084 25.9180 26.2607 26.3132 26.4895 26.9318 27.1663 27.5951 27.6767 27.9824 28.7332 28.9915 29.3293 29.9214 30.5837 30.8945 31.1864 31.3551 31.5173 31.9029 32.1327 32.4146 32.7929 32.8847 33.0473 33.1648 33.6510 33.9229 34.3152 35.0597 35.5450 35.7572 36.2511 36.4309 36.6905 37.3595 37.6960 38.5107 38.6521 39.6608 40.0338 41.5590 42.1394 45.2349 46.3378 46.6635 46.8507 46.9059 47.2906 47.6445 47.8875 47.9122 48.0107 48.0678 48.1482 48.3929 48.4796 48.5797 48.6259 48.8549 48.9193 49.0877 49.2553 49.3575 49.4501 49.6347 49.9390 50.3135 50.8420 52.0693 52.4997 52.8480 53.4986 54.0944 54.2858 55.6017 57.0163 62.3892 64.7799 66.2937 66.8006 67.0730 67.6523 68.1427 69.2820 69.6947 70.6354 72.1749 72.6666 73.2572 73.9111 74.3726 74.7039 75.8520 77.8391 79.4224 84.2887 87.6135 88.9231 89.2169 270.6699 688.2052 688.6160 691.5440 693.7687 695.2578 696.2329 698.3039 890.6680 891.0531 899.1678 -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 -0.907006 0.507676 0.509935 0.485389 -0.914652 0.457379 -0.772755 0.523524 0.462613 0.486228 -0.856662 0.484181 -0.893368 0.465931 0.465650 -0.905400 0.476897 0.479178 -0.930812 0.462151 0.451891 0.696676 -0.407390 -0.417035 -0.410217 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 8.9070 0.4923 0.4901 0.5146 8.9147 0.5426 8.7728 0.4765 0.5374 0.5138 8.8567 0.5158 8.8934 0.5341 0.5344 8.9054 0.5231 0.5208 8.9308 0.5378 0.5481 4.3033 9.4074 9.4170 9.4102 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 -0.9070 0.5077 0.5099 0.4854 -0.9147 0.4574 -0.7728 0.5235 0.4626 0.4862 -0.8567 0.4842 -0.8934 0.4659 0.4656 -0.9054 0.4769 0.4792 -0.9308 0.4622 0.4519 0.6967 -0.4074 -0.4170 -0.4102 1.6820 0.7692 0.7630 0.7502 1.6366 0.7840 1.8894 0.7516 0.8141 0.7445 1.7244 0.7526 1.6502 0.7937 0.7680 1.6649 0.7580 0.7976 1.6199 0.8003 0.8211 3.6713 0.9900 0.9894 0.9856 1.6820 0.7692 0.7630 0.7502 1.6366 0.7840 1.8894 0.7516 0.8141 0.7445 1.7244 0.7526 1.6502 0.7937 0.7680 1.6649 0.7580 0.7976 1.6199 0.8003 0.8211 3.6713 0.9900 0.9894 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5644 0.4975 0.5498 0.2032 0.2642 0.7482 0.7630 0.6434 0.1902 0.1967 0.7368 0.8228 0.1722 0.7476 0.7162 0.7702 0.1383 0.7572 0.6059 0.7090 0.6842 0.9554 0.8798 0.9249 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009788618 -857.946964242618 11.01601 -11.44875 -0.43274 7.16982 -4.92066 2.24916 -9.21534 9.82345 0.60811 2.36976 6.02346 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:-.1802,2.4024,-.4968;-.1552,2.6538,.4877;.8198,2.3317,-.8353;-1.0022,2.8108,2.3502;2.6741,-.3135,-.711;2.3113,-.4038,.1765;-1.1765,.0287,-.5351;-.5935,1.4745,-.5424;2.0101,-.7656,-1.2867;-2.0422,.0461,-.9598;-.1131,2.9729,2.0125;.422,2.2744,2.4084;.2056,-3.8176,-.858;-.3593,-3.3378,-.2384;-.415,-4.2874,-1.4235;2.1613,2.2041,-1.2815;2.7186,2.7558,-.7205;2.4142,1.2614,-1.0671;.728,-1.4269,-2.2103;.0199,-.9019,-1.8041;.6074,-2.3118,-1.8124;-1.2106,-.6259,.775;-2.1721,-.0489,1.6111;-1.518,-2.0013,.6456;.0579,-.4968,1.3488; 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 795.8496251075 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 1.975e-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:-.1802,2.4024,-.4968;-.1552,2.6538,.4877;.8198,2.3317,-.8353;-1.0022,2.8108,2.3502;2.6741,-.3135,-.711;2.3113,-.4038,.1765;-1.1765,.0287,-.5351;-.5935,1.4745,-.5424;2.0101,-.7656,-1.2867;-2.0422,.0461,-.9598;-.1131,2.9729,2.0125;.422,2.2744,2.4084;.2056,-3.8176,-.858;-.3593,-3.3378,-.2384;-.415,-4.2874,-1.4235;2.1613,2.2041,-1.2815;2.7186,2.7558,-.7205;2.4142,1.2614,-1.0671;.728,-1.4269,-2.2103;.0199,-.9019,-1.8041;.6074,-2.3118,-1.8124;-1.2106,-.6259,.775;-2.1721,-.0489,1.6111;-1.518,-2.0013,.6456;.0579,-.4968,1.3488; 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 1158.0450 GEPOL Surface-area 862.5585 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01995392 795.84962511 -1653.86957903 -2774.86890891 1120.99932987 -0.08022675 -1710.72328152 852.70332759 2.00623502 50.999963458398 50.999963458398 101.999926916796 -54.239686995251 -4.634211127604 -58.873898122855 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 -681.5001 -681.4174 -681.3054 -531.4985 -530.9932 -530.6043 -530.4088 -530.3396 -530.1777 -529.9922 -191.8530 -35.3925 -34.1155 -34.0355 -31.9912 -30.8815 -30.5991 -30.4011 -30.1679 -29.9720 -29.6749 -17.2855 -17.2103 -17.1263 -16.4770 -16.3288 -16.1746 -15.9045 -15.8226 -15.6101 -15.0311 -14.8868 -13.6649 -13.1552 -12.9134 -12.7467 -12.6524 -12.5568 -12.5192 -12.3696 -12.2349 -11.7950 -11.7260 -11.3110 -11.0846 -10.7782 -10.5409 -10.1913 -10.1114 -10.0811 -9.8907 2.9113 3.6526 4.2865 4.5223 4.9865 5.9598 6.2771 6.4017 6.8701 7.6157 7.9661 8.3664 8.6695 9.1378 9.4692 9.5719 10.3469 11.0182 12.3895 13.2917 13.7495 15.1370 20.9257 21.8174 22.6828 22.8249 23.5833 23.7502 24.1742 24.4390 24.9008 25.4093 25.9168 26.2621 26.3108 26.4887 26.9313 27.1698 27.5937 27.6745 27.9825 28.7370 28.9940 29.3324 29.9224 30.5852 30.8876 31.1891 31.3554 31.5194 31.9025 32.1322 32.4153 32.7928 32.8872 33.0478 33.1629 33.6481 33.9211 34.3171 35.0632 35.5473 35.7567 36.2522 36.4338 36.6901 37.3623 37.6984 38.5187 38.6482 39.6735 40.0360 41.5609 42.1435 45.2334 46.3415 46.6658 46.8558 46.9082 47.2889 47.6450 47.8847 47.9117 48.0091 48.0668 48.1486 48.3910 48.4773 48.5789 48.6256 48.8546 48.9178 49.0872 49.2574 49.3567 49.4497 49.6353 49.9421 50.3164 50.8433 52.0670 52.4980 52.8459 53.4963 54.0946 54.2874 55.5975 57.0131 62.3898 64.7657 66.2948 66.8030 67.0795 67.6503 68.1421 69.2827 69.6971 70.6345 72.1621 72.6689 73.2625 73.9124 74.3816 74.7046 75.8476 77.8428 79.4353 84.2893 87.6132 88.9242 89.2181 270.6707 688.2027 688.6171 691.5451 693.7679 695.2582 696.2339 698.3155 890.6701 891.0530 899.1656 -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 -0.906933 0.507543 0.509982 0.485452 -0.914625 0.457385 -0.772761 0.523452 0.462581 0.486244 -0.856779 0.484205 -0.893295 0.465914 0.465620 -0.905471 0.476983 0.479277 -0.930842 0.462096 0.451887 0.696690 -0.407429 -0.416981 -0.410196 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 8.9069 0.4925 0.4900 0.5145 8.9146 0.5426 8.7728 0.4765 0.5374 0.5138 8.8568 0.5158 8.8933 0.5341 0.5344 8.9055 0.5230 0.5207 8.9308 0.5379 0.5481 4.3033 9.4074 9.4170 9.4102 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 -0.9069 0.5075 0.5100 0.4855 -0.9146 0.4574 -0.7728 0.5235 0.4626 0.4862 -0.8568 0.4842 -0.8933 0.4659 0.4656 -0.9055 0.4770 0.4793 -0.9308 0.4621 0.4519 0.6967 -0.4074 -0.4170 -0.4102 1.6821 0.7694 0.7628 0.7501 1.6367 0.7840 1.8895 0.7517 0.8142 0.7445 1.7243 0.7526 1.6503 0.7938 0.7680 1.6648 0.7580 0.7974 1.6199 0.8003 0.8211 3.6713 0.9899 0.9895 0.9857 1.6821 0.7694 0.7628 0.7501 1.6367 0.7840 1.8895 0.7517 0.8142 0.7445 1.7243 0.7526 1.6503 0.7938 0.7680 1.6648 0.7580 0.7974 1.6199 0.8003 0.8211 3.6713 0.9899 0.9895 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5645 0.4972 0.5500 0.2032 0.2643 0.7482 0.7630 0.6434 0.1903 0.1965 0.7368 0.8229 0.1722 0.7475 0.7162 0.7703 0.1384 0.7571 0.6057 0.7091 0.6842 0.9553 0.8799 0.9249 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009790608 -857.946958909476 11.00739 -11.43954 -0.43216 7.17803 -4.92803 2.25000 -9.24314 9.84204 0.59890 2.36810 6.01924 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:-.1806,2.399,-.5016;-.1575,2.6539,.482;.8209,2.3287,-.8377;-1.0032,2.8152,2.3451;2.6743,-.3136,-.7074;2.3117,-.4036,.1802;-1.1759,.0242,-.53;-.5924,1.4703,-.5441;2.0102,-.7661,-1.2827;-2.0419,.0401,-.9542;-.1145,2.9765,2.0063;.4207,2.2788,2.4033;.2026,-3.814,-.8652;-.3627,-3.338,-.2429;-.4176,-4.2816,-1.4332;2.1625,2.2034,-1.2792;2.718,2.7538,-.7151;2.4152,1.2601,-1.0669;.7283,-1.422,-2.2105;.0211,-.8977,-1.8018;.6064,-2.3084,-1.816;-1.2086,-.6287,.7809;-2.1693,-.0501,1.617;-1.5161,-2.0042,.6538;.0604,-.4988,1.3535; 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 795.8769631574 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 1.977e-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 0.010 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:-.1806,2.399,-.5016;-.1575,2.6539,.482;.8209,2.3287,-.8377;-1.0032,2.8152,2.3451;2.6743,-.3136,-.7074;2.3117,-.4036,.1802;-1.1759,.0242,-.53;-.5924,1.4703,-.5441;2.0102,-.7661,-1.2827;-2.0419,.0401,-.9542;-.1145,2.9765,2.0063;.4207,2.2788,2.4033;.2026,-3.814,-.8652;-.3627,-3.338,-.2429;-.4176,-4.2816,-1.4332;2.1625,2.2034,-1.2792;2.718,2.7538,-.7151;2.4152,1.2601,-1.0669;.7283,-1.422,-2.2105;.0211,-.8977,-1.8018;.6064,-2.3084,-1.816;-1.2086,-.6287,.7809;-2.1693,-.0501,1.617;-1.5161,-2.0042,.6538;.0604,-.4988,1.3535; 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 1157.9072 GEPOL Surface-area 862.4149 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01995539 795.87696316 -1653.89691855 -2774.92358652 1121.02666797 -0.08026817 -1710.72331461 852.70335922 2.00623499 50.999962407836 50.999962407836 101.999924815672 -54.239691113018 -4.634239754334 -58.873930867352 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 -681.5089 -681.4157 -681.3018 -531.5064 -530.9870 -530.6000 -530.4045 -530.3415 -530.1812 -529.9872 -191.8521 -35.3926 -34.1165 -34.0348 -31.9914 -30.8808 -30.5995 -30.4005 -30.1670 -29.9711 -29.6728 -17.2864 -17.2094 -17.1245 -16.4754 -16.3297 -16.1744 -15.9053 -15.8194 -15.6100 -15.0314 -14.8866 -13.6665 -13.1562 -12.9130 -12.7469 -12.6526 -12.5575 -12.5196 -12.3690 -12.2351 -11.7958 -11.7258 -11.3114 -11.0838 -10.7761 -10.5415 -10.1896 -10.1095 -10.0814 -9.8891 2.9106 3.6526 4.2873 4.5240 4.9870 5.9608 6.2774 6.4037 6.8720 7.6120 7.9682 8.3689 8.6726 9.1345 9.4702 9.5712 10.3487 11.0117 12.3919 13.2944 13.7467 15.1342 20.9200 21.8105 22.6794 22.8199 23.5897 23.7510 24.1777 24.4425 24.8999 25.4107 25.9126 26.2611 26.3104 26.4878 26.9318 27.1714 27.5926 27.6780 27.9835 28.7385 28.9989 29.3347 29.9290 30.5918 30.8916 31.1931 31.3546 31.5158 31.9043 32.1336 32.4174 32.7935 32.8861 33.0478 33.1597 33.6464 33.9202 34.3181 35.0684 35.5474 35.7558 36.2533 36.4330 36.6893 37.3615 37.6978 38.5225 38.6426 39.6901 40.0403 41.5618 42.1462 45.2325 46.3444 46.6641 46.8563 46.9086 47.2899 47.6484 47.8839 47.9124 48.0081 48.0679 48.1506 48.3904 48.4744 48.5800 48.6245 48.8563 48.9177 49.0865 49.2547 49.3587 49.4519 49.6351 49.9402 50.3168 50.8385 52.0615 52.4947 52.8410 53.4952 54.0966 54.2884 55.5886 57.0109 62.3915 64.7684 66.2989 66.8006 67.0826 67.6501 68.1400 69.2807 69.7040 70.6270 72.1655 72.6677 73.2636 73.9216 74.3873 74.7101 75.8419 77.8411 79.4516 84.2925 87.6128 88.9236 89.2155 270.6756 688.2097 688.6169 691.5491 693.7688 695.2685 696.2367 698.3125 890.6672 891.0457 899.1576 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 -0.907095 0.507471 0.510050 0.485412 -0.914611 0.457394 -0.772676 0.523402 0.462609 0.486235 -0.856772 0.484194 -0.893204 0.465931 0.465667 -0.905341 0.477070 0.479318 -0.931025 0.462008 0.451900 0.696727 -0.407503 -0.416984 -0.410177 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 8.9071 0.4925 0.4899 0.5146 8.9146 0.5426 8.7727 0.4766 0.5374 0.5138 8.8568 0.5158 8.8932 0.5341 0.5343 8.9053 0.5229 0.5207 8.9310 0.5380 0.5481 4.3033 9.4075 9.4170 9.4102 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 -0.9071 0.5075 0.5101 0.4854 -0.9146 0.4574 -0.7727 0.5234 0.4626 0.4862 -0.8568 0.4842 -0.8932 0.4659 0.4657 -0.9053 0.4771 0.4793 -0.9310 0.4620 0.4519 0.6967 -0.4075 -0.4170 -0.4102 1.6819 0.7694 0.7626 0.7502 1.6367 0.7840 1.8896 0.7518 0.8141 0.7445 1.7243 0.7525 1.6505 0.7937 0.7680 1.6650 0.7579 0.7974 1.6197 0.8005 0.8211 3.6712 0.9898 0.9895 0.9857 1.6819 0.7694 0.7626 0.7502 1.6367 0.7840 1.8896 0.7518 0.8141 0.7445 1.7243 0.7525 1.6505 0.7937 0.7680 1.6650 0.7579 0.7974 1.6197 0.8005 0.8211 3.6712 0.9898 0.9895 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5647 0.4966 0.5502 0.2031 0.2647 0.7482 0.7629 0.6433 0.1904 0.1963 0.7368 0.8231 0.1722 0.7476 0.7162 0.7702 0.1386 0.7570 0.6056 0.7090 0.6840 0.9552 0.8799 0.9249 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009793382 -857.946959216454 10.98727 -11.42235 -0.43508 7.19496 -4.94779 2.24717 -9.29508 9.88418 0.58909 2.36350 6.00753 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:-.1806,2.399,-.5016;-.1575,2.6539,.482;.8209,2.3287,-.8377;-1.0032,2.8152,2.3451;2.6743,-.3136,-.7074;2.3117,-.4036,.1802;-1.1759,.0242,-.53;-.5924,1.4703,-.5441;2.0102,-.7661,-1.2827;-2.0419,.0401,-.9542;-.1145,2.9765,2.0063;.4207,2.2788,2.4033;.2026,-3.814,-.8652;-.3627,-3.338,-.2429;-.4176,-4.2816,-1.4332;2.1625,2.2034,-1.2792;2.718,2.7538,-.7151;2.4152,1.2601,-1.0669;.7283,-1.422,-2.2105;.0211,-.8977,-1.8018;.6064,-2.3084,-1.816;-1.2086,-.6287,.7809;-2.1693,-.0501,1.617;-1.5161,-2.0042,.6538;.0604,-.4988,1.3535; 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 795.8769631574 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 1.977e-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:-.1806,2.399,-.5016;-.1575,2.6539,.482;.8209,2.3287,-.8377;-1.0032,2.8152,2.3451;2.6743,-.3136,-.7074;2.3117,-.4036,.1802;-1.1759,.0242,-.53;-.5924,1.4703,-.5441;2.0102,-.7661,-1.2827;-2.0419,.0401,-.9542;-.1145,2.9765,2.0063;.4207,2.2788,2.4033;.2026,-3.814,-.8652;-.3627,-3.338,-.2429;-.4176,-4.2816,-1.4332;2.1625,2.2034,-1.2792;2.718,2.7538,-.7151;2.4152,1.2601,-1.0669;.7283,-1.422,-2.2105;.0211,-.8977,-1.8018;.6064,-2.3084,-1.816;-1.2086,-.6287,.7809;-2.1693,-.0501,1.617;-1.5161,-2.0042,.6538;.0604,-.4988,1.3535; 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 1157.9072 GEPOL Surface-area 862.4149 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01997642 795.87696316 -1653.89693958 -2774.92377345 1121.02683387 -0.08027357 -1710.72325710 852.70328068 2.00623511 50.999962434608 50.999962434608 101.999924869217 -54.239662575141 -4.634240656416 -58.873903231557 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 -681.5024 -681.4163 -681.3046 -531.5035 -530.9915 -530.6021 -530.4060 -530.3405 -530.1782 -529.9917 -191.8527 -35.3923 -34.1156 -34.0351 -31.9907 -30.8820 -30.6000 -30.4008 -30.1672 -29.9713 -29.6734 -17.2861 -17.2090 -17.1242 -16.4765 -16.3308 -16.1742 -15.9049 -15.8199 -15.6103 -15.0311 -14.8866 -13.6666 -13.1561 -12.9137 -12.7463 -12.6524 -12.5576 -12.5199 -12.3690 -12.2350 -11.7952 -11.7259 -11.3111 -11.0837 -10.7772 -10.5420 -10.1898 -10.1098 -10.0808 -9.8900 2.9104 3.6525 4.2871 4.5239 4.9868 5.9604 6.2773 6.4036 6.8720 7.6120 7.9681 8.3687 8.6724 9.1345 9.4703 9.5713 10.3486 11.0118 12.3916 13.2945 13.7464 15.1341 20.9198 21.8104 22.6792 22.8201 23.5897 23.7509 24.1776 24.4426 24.8995 25.4106 25.9119 26.2609 26.3101 26.4876 26.9314 27.1715 27.5924 27.6778 27.9832 28.7384 28.9987 29.3346 29.9289 30.5918 30.8908 31.1932 31.3544 31.5159 31.9042 32.1333 32.4170 32.7934 32.8859 33.0477 33.1598 33.6463 33.9202 34.3181 35.0687 35.5471 35.7556 36.2534 36.4331 36.6894 37.3617 37.6978 38.5225 38.6427 39.6900 40.0403 41.5617 42.1467 45.2326 46.3444 46.6644 46.8567 46.9091 47.2890 47.6480 47.8831 47.9116 48.0080 48.0675 48.1503 48.3901 48.4741 48.5797 48.6246 48.8558 48.9173 49.0862 49.2549 49.3583 49.4516 49.6351 49.9407 50.3168 50.8383 52.0612 52.4943 52.8409 53.4952 54.0964 54.2887 55.5885 57.0107 62.3911 64.7675 66.2988 66.8003 67.0826 67.6499 68.1401 69.2801 69.7037 70.6269 72.1646 72.6676 73.2638 73.9214 74.3865 74.7102 75.8416 77.8414 79.4518 84.2922 87.6130 88.9231 89.2158 270.6751 688.2080 688.6159 691.5491 693.7676 695.2662 696.2366 698.3139 890.6691 891.0459 899.1582 -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 -0.907064 0.507445 0.510096 0.485410 -0.914605 0.457403 -0.772656 0.523344 0.462590 0.486226 -0.856784 0.484196 -0.893216 0.465932 0.465693 -0.905397 0.477106 0.479373 -0.931100 0.461984 0.451974 0.696708 -0.407537 -0.416940 -0.410180 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 8.9071 0.4926 0.4899 0.5146 8.9146 0.5426 8.7727 0.4767 0.5374 0.5138 8.8568 0.5158 8.8932 0.5341 0.5343 8.9054 0.5229 0.5206 8.9311 0.5380 0.5480 4.3033 9.4075 9.4169 9.4102 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 -0.9071 0.5074 0.5101 0.4854 -0.9146 0.4574 -0.7727 0.5233 0.4626 0.4862 -0.8568 0.4842 -0.8932 0.4659 0.4657 -0.9054 0.4771 0.4794 -0.9311 0.4620 0.4520 0.6967 -0.4075 -0.4169 -0.4102 1.6820 0.7695 0.7625 0.7502 1.6367 0.7840 1.8897 0.7518 0.8142 0.7445 1.7242 0.7525 1.6505 0.7937 0.7680 1.6650 0.7579 0.7974 1.6196 0.8005 0.8210 3.6712 0.9897 0.9895 0.9857 1.6820 0.7695 0.7625 0.7502 1.6367 0.7840 1.8897 0.7518 0.8142 0.7445 1.7242 0.7525 1.6505 0.7937 0.7680 1.6650 0.7579 0.7974 1.6196 0.8005 0.8210 3.6712 0.9897 0.9895 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5648 0.4965 0.5504 0.2031 0.2648 0.7482 0.7629 0.6433 0.1905 0.1962 0.7368 0.8232 0.1723 0.7476 0.7162 0.7702 0.1386 0.7570 0.6055 0.7090 0.6839 0.9551 0.8800 0.9249 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 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009793382 -857.946980244454 10.98727 -11.42171 -0.43444 7.19496 -4.94786 2.24710 -9.29508 9.88417 0.58909 2.36331 6.00706