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:.3517,1.6309,1.5673;1.2547,1.1256,1.5617;.3766,2.3972,.8651;2.0577,-.6426,1.7634;-.3137,2.4077,-2.4688;.4693,1.9257,-2.7567;-1.2389,-.201,.7665;-.3393,.9482,1.2602;-.9297,1.7119,-2.2002;-2.1511,-.1291,1.0669;2.4609,.2431,1.5705;2.7518,.1876,.6532;1.1486,-2.0279,2.1405;.2702,-1.6322,2.1691;1.109,-2.6189,1.3586;.4017,3.4865,-.1202;-.3019,4.1035,.1089;.1415,3.1078,-.9974;.8652,-3.6394,-.0865;.0069,-3.2976,-.366;1.4799,-3.2559,-.7204;-1.1138,-.6044,-.6237;-1.5244,-1.941,-.8139;-1.9149,.2084,-1.4715;.2236,-.4752,-.9936; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 799.5705182446 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.088e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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:.3517,1.6309,1.5673;1.2547,1.1256,1.5617;.3766,2.3972,.8651;2.0577,-.6426,1.7634;-.3137,2.4077,-2.4688;.4693,1.9257,-2.7567;-1.2389,-.201,.7665;-.3393,.9482,1.2602;-.9297,1.7119,-2.2002;-2.1511,-.1291,1.0669;2.4609,.2431,1.5705;2.7518,.1876,.6532;1.1486,-2.0279,2.1405;.2702,-1.6322,2.1691;1.109,-2.6189,1.3586;.4017,3.4865,-.1202;-.3019,4.1035,.1089;.1415,3.1078,-.9974;.8652,-3.6394,-.0865;.0069,-3.2976,-.366;1.4799,-3.2559,-.7204;-1.1138,-.6044,-.6237;-1.5244,-1.941,-.8139;-1.9149,.2084,-1.4715;.2236,-.4752,-.9936; 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 1156.0229 GEPOL Surface-area 865.9523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02152012 799.57051824 -1657.59203836 -2782.06349326 1124.47145490 -0.06937414 -1710.71586566 852.69434555 2.00624746 51.000089680379 51.000089680379 102.000179360758 -54.238343576863 -4.633903994649 -58.872247571512 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 -681.5503 -681.4837 -681.4099 -531.4166 -530.5681 -530.5340 -530.5213 -530.4607 -530.2618 -530.1934 -191.8789 -35.4298 -34.1404 -34.1101 -31.8947 -30.7111 -30.5771 -30.4071 -30.2178 -30.0018 -29.8708 -17.2916 -17.2286 -17.0320 -16.3185 -16.2663 -16.2476 -16.0898 -15.8338 -15.7416 -15.0791 -14.9035 -13.6369 -13.1665 -12.9851 -12.9606 -12.6846 -12.5104 -12.4380 -12.2977 -12.1456 -11.8130 -11.7685 -11.4036 -11.0943 -10.6071 -10.3738 -10.3335 -10.2515 -10.1361 -10.0417 2.9611 3.7308 4.4062 4.4896 4.9361 5.5453 6.2644 6.5178 7.0064 7.8081 7.9279 8.0016 8.9273 9.1513 9.5357 9.7088 10.4607 10.7033 12.6822 13.3075 13.7796 15.2117 20.9836 21.7898 22.5388 22.8954 23.2558 23.7991 24.1584 24.2586 24.8077 25.3320 25.5295 25.8007 26.0873 26.3402 27.0380 27.4196 27.6359 28.1975 28.2950 28.5367 28.7382 29.4702 29.9619 30.3876 31.0698 31.4924 31.5493 31.7595 32.2087 32.3123 32.3938 32.7569 32.9517 33.1433 33.2258 33.3907 33.6601 34.1888 34.8283 34.9968 35.3314 35.7537 36.3859 36.8159 37.1899 37.6072 37.8523 38.5984 40.2520 40.6277 41.3949 42.6275 45.0973 46.1475 46.3883 46.8943 47.0404 47.5134 47.6700 47.8312 47.8878 47.9923 48.1017 48.2889 48.3666 48.4632 48.6131 48.7173 48.8902 48.9274 49.0177 49.0781 49.1987 49.2985 49.7805 50.1131 50.2456 51.4725 51.7080 52.3518 52.9771 53.2933 53.7060 54.2664 55.1929 56.9606 62.7912 65.7848 66.1862 66.7767 67.0012 67.6972 68.0760 68.7298 68.9027 71.0142 72.8318 73.2144 73.4436 73.9581 74.3812 74.7734 75.2818 78.6482 78.7938 84.1197 87.3296 88.9462 89.2091 270.5230 687.7595 689.3270 691.9694 693.0843 695.5200 695.7684 698.5205 890.5760 890.9501 898.8786 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 -0.910254 0.502847 0.509977 0.473697 -0.889781 0.469879 -0.765121 0.521965 0.476458 0.484278 -0.902076 0.472654 -0.911022 0.457537 0.461917 -0.903783 0.475564 0.478191 -0.883455 0.469518 0.467709 0.691216 -0.413628 -0.422449 -0.411840 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 0.4972 0.4900 0.5263 8.8898 0.5301 8.7651 0.4780 0.5235 0.5157 8.9021 0.5273 8.9110 0.5425 0.5381 8.9038 0.5244 0.5218 8.8835 0.5305 0.5323 4.3088 9.4136 9.4224 9.4118 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 0.5028 0.5100 0.4737 -0.8898 0.4699 -0.7651 0.5220 0.4765 0.4843 -0.9021 0.4727 -0.9110 0.4575 0.4619 -0.9038 0.4756 0.4782 -0.8835 0.4695 0.4677 0.6912 -0.4136 -0.4224 -0.4118 1.6758 0.7738 0.7661 0.8019 1.6703 0.7649 1.8837 0.7523 0.7868 0.7467 1.6681 0.7630 1.6398 0.7866 0.8120 1.6662 0.7587 0.7972 1.6695 0.7868 0.7668 3.6809 0.9909 0.9849 0.9815 1.6758 0.7738 0.7661 0.8019 1.6703 0.7649 1.8837 0.7523 0.7868 0.7467 1.6681 0.7630 1.6398 0.7866 0.8120 1.6662 0.7587 0.7972 1.6695 0.7868 0.7668 3.6809 0.9909 0.9849 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.5205 0.5511 0.2405 0.2435 0.6311 0.1701 0.7637 0.6999 0.1673 0.1953 0.7375 0.8836 0.7598 0.7558 0.6689 0.1445 0.7587 0.6291 0.7238 0.7662 0.8975 0.8661 0.9289 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009754446 -857.947649791508 10.09277 -9.91542 0.17735 6.92506 -5.06759 1.85747 7.66015 -7.79152 -0.13137 1.87054 4.75453 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:.3499,1.6311,1.5672;1.253,1.1258,1.5623;.3764,2.3977,.8651;2.058,-.6423,1.7639;-.3143,2.4099,-2.4692;.4692,1.9313,-2.7607;-1.2408,-.2005,.7661;-.3412,.9488,1.259;-.9293,1.7114,-2.2047;-2.1532,-.1274,1.0655;2.46,.2439,1.5699;2.7523,.1869,.653;1.1545,-2.0298,2.1408;.2739,-1.6401,2.1801;1.1109,-2.6185,1.3575;.4029,3.4868,-.12;-.3008,4.1039,.1094;.1416,3.109,-.9975;.8639,-3.6403,-.0856;.0065,-3.2976,-.3664;1.4806,-3.2591,-.7193;-1.1154,-.6038,-.624;-1.5258,-1.9406,-.8148;-1.9146,.2092,-1.4716;.2234,-.4771,-.9926; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 799.3735041569 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.088e-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:.3499,1.6311,1.5672;1.253,1.1258,1.5623;.3764,2.3977,.8651;2.058,-.6423,1.7639;-.3143,2.4099,-2.4692;.4692,1.9313,-2.7607;-1.2408,-.2005,.7661;-.3412,.9488,1.259;-.9293,1.7114,-2.2047;-2.1532,-.1274,1.0655;2.46,.2439,1.5699;2.7523,.1869,.653;1.1545,-2.0298,2.1408;.2739,-1.6401,2.1801;1.1109,-2.6185,1.3575;.4029,3.4868,-.12;-.3008,4.1039,.1094;.1416,3.109,-.9975;.8639,-3.6403,-.0856;.0065,-3.2976,-.3664;1.4806,-3.2591,-.7193;-1.1154,-.6038,-.624;-1.5258,-1.9406,-.8148;-1.9146,.2092,-1.4716;.2234,-.4771,-.9926; 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 1156.2059 GEPOL Surface-area 866.5029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02144361 799.37350416 -1657.39494777 -2781.69642243 1124.30147466 -0.06932637 -1710.71453784 852.69309423 2.00624885 51.000087004775 51.000087004775 102.000174009551 -54.238225078585 -4.633864274948 -58.872089353534 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 -681.5625 -681.4777 -681.3979 -531.4125 -530.5663 -530.5310 -530.5305 -530.4610 -530.2571 -530.1985 -191.8768 -35.4288 -34.1404 -34.1069 -31.8904 -30.7101 -30.5769 -30.4046 -30.2178 -30.0011 -29.8718 -17.2884 -17.2253 -17.0296 -16.3147 -16.2653 -16.2444 -16.0915 -15.8377 -15.7431 -15.0791 -14.9009 -13.6375 -13.1660 -12.9865 -12.9629 -12.6816 -12.5089 -12.4362 -12.2955 -12.1433 -11.8128 -11.7645 -11.4017 -11.0943 -10.6045 -10.3727 -10.3354 -10.2519 -10.1364 -10.0422 2.9610 3.7279 4.4050 4.4897 4.9341 5.5309 6.2630 6.5171 7.0020 7.7996 7.9317 8.0046 8.9245 9.1532 9.5361 9.7077 10.4599 10.7009 12.6859 13.3120 13.7704 15.2099 20.9875 21.7865 22.5380 22.8966 23.2603 23.8046 24.1610 24.2615 24.7993 25.3304 25.5239 25.7889 26.0888 26.3387 27.0371 27.4226 27.6302 28.1979 28.2907 28.5399 28.7349 29.4690 29.9578 30.3863 31.0761 31.4904 31.5531 31.7530 32.2059 32.3129 32.3888 32.7477 32.9571 33.1405 33.2204 33.3869 33.6592 34.1878 34.8260 34.9955 35.3248 35.7424 36.3769 36.8079 37.1901 37.5997 37.8175 38.5871 40.2529 40.6211 41.3749 42.6212 45.0952 46.1365 46.3987 46.8993 47.0436 47.5202 47.6740 47.8319 47.8877 47.9925 48.1015 48.2912 48.3672 48.4620 48.6099 48.7146 48.8852 48.9260 49.0209 49.0733 49.1987 49.2991 49.7791 50.1082 50.2416 51.4637 51.7144 52.3475 52.9732 53.2916 53.7063 54.2590 55.1914 56.9637 62.7969 65.7908 66.1860 66.7782 67.0033 67.6956 68.0809 68.7259 68.8979 71.0168 72.8320 73.2171 73.4337 73.9631 74.3913 74.7789 75.2789 78.6435 78.7919 84.1128 87.3353 88.9434 89.2159 270.5285 687.7513 689.3154 691.9735 693.0780 695.5235 695.7698 698.5227 890.5765 890.9509 898.8754 -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 -0.910319 0.502848 0.509948 0.473781 -0.889792 0.469903 -0.765150 0.521988 0.476503 0.484252 -0.902208 0.472616 -0.910842 0.457567 0.462076 -0.903729 0.475562 0.478221 -0.883452 0.469541 0.467723 0.690999 -0.413802 -0.421917 -0.412317 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 0.4972 0.4901 0.5262 8.8898 0.5301 8.7651 0.4780 0.5235 0.5157 8.9022 0.5274 8.9108 0.5424 0.5379 8.9037 0.5244 0.5218 8.8835 0.5305 0.5323 4.3090 9.4138 9.4219 9.4123 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 0.5028 0.5099 0.4738 -0.8898 0.4699 -0.7651 0.5220 0.4765 0.4843 -0.9022 0.4726 -0.9108 0.4576 0.4621 -0.9037 0.4756 0.4782 -0.8835 0.4695 0.4677 0.6910 -0.4138 -0.4219 -0.4123 1.6758 0.7738 0.7661 0.8017 1.6702 0.7649 1.8835 0.7523 0.7867 0.7467 1.6679 0.7630 1.6400 0.7862 0.8119 1.6664 0.7587 0.7971 1.6695 0.7868 0.7668 3.6812 0.9905 0.9857 0.9808 1.6758 0.7738 0.7661 0.8017 1.6702 0.7649 1.8835 0.7523 0.7867 0.7467 1.6679 0.7630 1.6400 0.7862 0.8119 1.6664 0.7587 0.7971 1.6695 0.7868 0.7668 3.6812 0.9905 0.9857 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.5205 0.5509 0.2404 0.2436 0.6309 0.1701 0.7637 0.7000 0.1672 0.1954 0.7376 0.8841 0.7598 0.7563 0.6686 0.1446 0.7588 0.6292 0.7238 0.7662 0.8973 0.8669 0.9283 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009744538 -857.947654601851 10.09888 -9.92370 0.17518 6.92364 -5.06758 1.85606 7.66120 -7.79273 -0.13153 1.86895 4.75048 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:.3499,1.6311,1.5672;1.253,1.1258,1.5623;.3764,2.3977,.8651;2.058,-.6423,1.7639;-.3143,2.4099,-2.4692;.4692,1.9313,-2.7607;-1.2408,-.2005,.7661;-.3412,.9488,1.259;-.9293,1.7114,-2.2047;-2.1532,-.1274,1.0655;2.46,.2439,1.5699;2.7523,.1869,.653;1.1545,-2.0298,2.1408;.2739,-1.6401,2.1801;1.1109,-2.6185,1.3575;.4029,3.4868,-.12;-.3008,4.1039,.1094;.1416,3.109,-.9975;.8639,-3.6403,-.0856;.0065,-3.2976,-.3664;1.4806,-3.2591,-.7193;-1.1154,-.6038,-.624;-1.5258,-1.9406,-.8148;-1.9146,.2092,-1.4716;.2234,-.4771,-.9926; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 799.3735041569 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.088e-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:.3499,1.6311,1.5672;1.253,1.1258,1.5623;.3764,2.3977,.8651;2.058,-.6423,1.7639;-.3143,2.4099,-2.4692;.4692,1.9313,-2.7607;-1.2408,-.2005,.7661;-.3412,.9488,1.259;-.9293,1.7114,-2.2047;-2.1532,-.1274,1.0655;2.46,.2439,1.5699;2.7523,.1869,.653;1.1545,-2.0298,2.1408;.2739,-1.6401,2.1801;1.1109,-2.6185,1.3575;.4029,3.4868,-.12;-.3008,4.1039,.1094;.1416,3.109,-.9975;.8639,-3.6403,-.0856;.0065,-3.2976,-.3664;1.4806,-3.2591,-.7193;-1.1154,-.6038,-.624;-1.5258,-1.9406,-.8148;-1.9146,.2092,-1.4716;.2234,-.4771,-.9926; 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 1156.2059 GEPOL Surface-area 866.5029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02151066 799.37350416 -1657.39501482 -2781.69682248 1124.30180767 -0.06933749 -1710.71510216 852.69359150 2.00624834 51.000087066452 51.000087066452 102.000174132903 -54.238123872857 -4.633862349097 -58.871986221953 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 -681.5503 -681.4812 -681.4077 -531.4183 -530.5735 -530.5336 -530.5232 -530.4632 -530.2642 -530.1941 -191.8762 -35.4287 -34.1398 -34.1074 -31.8926 -30.7105 -30.5771 -30.4055 -30.2183 -30.0021 -29.8723 -17.2897 -17.2266 -17.0314 -16.3162 -16.2651 -16.2449 -16.0918 -15.8368 -15.7430 -15.0787 -14.9016 -13.6388 -13.1655 -12.9870 -12.9627 -12.6824 -12.5097 -12.4368 -12.2953 -12.1437 -11.8128 -11.7660 -11.4018 -11.0953 -10.6064 -10.3740 -10.3343 -10.2526 -10.1376 -10.0420 2.9606 3.7277 4.4048 4.4892 4.9337 5.5312 6.2631 6.5170 7.0014 7.7995 7.9314 8.0045 8.9238 9.1527 9.5354 9.7075 10.4587 10.7003 12.6855 13.3127 13.7704 15.2095 20.9867 21.7860 22.5374 22.8963 23.2599 23.8044 24.1605 24.2611 24.7986 25.3303 25.5231 25.7889 26.0884 26.3381 27.0369 27.4223 27.6299 28.1973 28.2906 28.5396 28.7346 29.4688 29.9578 30.3857 31.0753 31.4910 31.5532 31.7529 32.2056 32.3129 32.3878 32.7482 32.9563 33.1405 33.2199 33.3867 33.6589 34.1875 34.8258 34.9954 35.3242 35.7418 36.3768 36.8075 37.1894 37.6000 37.8171 38.5869 40.2525 40.6201 41.3745 42.6213 45.0951 46.1368 46.3980 46.8981 47.0423 47.5201 47.6746 47.8316 47.8864 47.9919 48.1008 48.2903 48.3666 48.4621 48.6097 48.7148 48.8851 48.9258 49.0206 49.0727 49.1980 49.2982 49.7786 50.1072 50.2416 51.4627 51.7135 52.3475 52.9723 53.2915 53.7057 54.2587 55.1917 56.9628 62.7964 65.7904 66.1856 66.7782 67.0046 67.6954 68.0812 68.7247 68.8972 71.0164 72.8312 73.2162 73.4346 73.9625 74.3915 74.7781 75.2774 78.6419 78.7903 84.1118 87.3357 88.9429 89.2166 270.5290 687.7507 689.3161 691.9726 693.0760 695.5229 695.7664 698.5177 890.5776 890.9506 898.8739 -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 -0.910346 0.502856 0.509956 0.473823 -0.889725 0.469918 -0.765164 0.522013 0.476444 0.484267 -0.902254 0.472597 -0.910743 0.457528 0.462079 -0.903752 0.475583 0.478226 -0.883462 0.469534 0.467749 0.690943 -0.413860 -0.421724 -0.412486 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 0.4971 0.4900 0.5262 8.8897 0.5301 8.7652 0.4780 0.5236 0.5157 8.9023 0.5274 8.9107 0.5425 0.5379 8.9038 0.5244 0.5218 8.8835 0.5305 0.5323 4.3091 9.4139 9.4217 9.4125 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 0.5029 0.5100 0.4738 -0.8897 0.4699 -0.7652 0.5220 0.4764 0.4843 -0.9023 0.4726 -0.9107 0.4575 0.4621 -0.9038 0.4756 0.4782 -0.8835 0.4695 0.4677 0.6909 -0.4139 -0.4217 -0.4125 1.6757 0.7738 0.7661 0.8017 1.6703 0.7648 1.8835 0.7523 0.7868 0.7467 1.6679 0.7630 1.6401 0.7862 0.8119 1.6664 0.7586 0.7971 1.6695 0.7868 0.7668 3.6813 0.9904 0.9859 0.9805 1.6757 0.7738 0.7661 0.8017 1.6703 0.7648 1.8835 0.7523 0.7868 0.7467 1.6679 0.7630 1.6401 0.7862 0.8119 1.6664 0.7586 0.7971 1.6695 0.7868 0.7668 3.6813 0.9904 0.9859 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5330 0.5205 0.5509 0.2404 0.2436 0.6308 0.1701 0.7637 0.7000 0.1672 0.1954 0.7375 0.8842 0.7598 0.7565 0.6686 0.1446 0.7587 0.6292 0.7238 0.7662 0.8973 0.8672 0.9281 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009744538 -857.947721651617 10.09888 -9.92387 0.17501 6.92364 -5.06740 1.85623 7.66120 -7.79278 -0.13158 1.86910 4.75088