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:.6913,1.7745,1.1666;1.2176,1.0387,1.6788;1.2491,2.0708,.3449;1.1967,-.5734,2.8387;-.0967,1.7111,-2.5128;-.6786,1.4696,-1.7781;-1.2739,.5891,.0364;-.1354,1.3233,.7794;.1693,.8451,-2.8834;-2.1492,.9238,.262;1.9103,-.0346,2.4097;2.2919,-.6174,1.742;-.0972,-1.4364,3.4971;-.5572,-.81,4.0666;-.6747,-1.5268,2.7257;1.922,2.4538,-.9292;2.6341,1.8189,-1.0642;1.2277,2.2052,-1.5952;.5912,-.8572,-3.335;.6792,-1.1794,-2.4307;-.2604,-1.2051,-3.6191;-1.2216,-.8641,-.0652;-1.6794,-1.478,1.1283;-2.0104,-1.3363,-1.1156;.1153,-1.2303,-.2774; 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 800.2736643242 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 1.988e-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 0.014 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6913,1.7745,1.1666;1.2176,1.0387,1.6788;1.2491,2.0708,.3449;1.1967,-.5734,2.8387;-.0967,1.7111,-2.5128;-.6786,1.4696,-1.7781;-1.2739,.5891,.0364;-.1354,1.3233,.7794;.1693,.8451,-2.8834;-2.1492,.9238,.262;1.9103,-.0346,2.4097;2.2919,-.6174,1.742;-.0972,-1.4364,3.4971;-.5572,-.81,4.0666;-.6747,-1.5268,2.7257;1.922,2.4538,-.9292;2.6341,1.8189,-1.0642;1.2277,2.2052,-1.5952;.5912,-.8572,-3.335;.6792,-1.1794,-2.4307;-.2604,-1.2051,-3.6191;-1.2216,-.8641,-.0652;-1.6794,-1.478,1.1283;-2.0104,-1.3363,-1.1156;.1153,-1.2303,-.2774; 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 1745 GEPOL Volume 1157.1183 GEPOL Surface-area 853.6710 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02262507 800.27366432 -1658.29628939 -2783.13448471 1124.83819532 -0.07322977 -1710.72927383 852.70664876 2.00623424 51.000003936353 51.000003936353 102.000007872706 -54.239413965566 -4.634867021570 -58.874280987136 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 -681.5953 -681.5275 -681.3314 -531.4363 -530.5876 -530.5162 -530.4891 -530.4769 -530.3652 -530.1196 -191.8952 -35.4652 -34.2064 -34.0878 -31.9229 -30.7049 -30.5642 -30.4070 -30.2059 -30.0753 -29.8144 -17.3167 -17.1875 -17.0659 -16.3308 -16.2581 -16.2123 -16.0850 -15.8315 -15.7206 -15.0780 -14.9483 -13.6288 -13.1756 -12.9314 -12.8706 -12.6820 -12.6104 -12.5024 -12.3557 -12.2548 -11.8426 -11.8116 -11.3801 -11.0896 -10.5588 -10.4104 -10.2984 -10.2511 -10.1538 -10.0106 2.9611 3.7153 4.4046 4.4218 5.0807 6.0245 6.2008 6.5197 6.8672 7.5856 8.2175 8.3763 8.6606 9.1283 9.4729 9.6507 10.3553 10.9362 12.5428 13.3293 13.8502 15.1926 20.8201 21.6429 22.7272 23.2310 23.3060 23.8123 24.4289 24.6552 24.7036 25.1059 25.6268 26.0587 26.2140 26.5384 26.8544 27.2762 27.4617 27.8733 28.0455 28.6096 29.1416 29.5257 30.0829 30.5610 30.7921 31.3431 31.4438 31.9017 32.0929 32.1057 32.3080 32.5497 33.1186 33.1619 33.2362 33.7301 34.1283 34.1901 34.7042 35.1250 35.4706 35.8162 36.4427 36.6901 37.4244 37.5763 38.3754 39.4257 40.2360 40.8961 41.2028 42.3280 45.2180 46.2887 46.5745 46.8229 47.0814 47.3480 47.7519 47.8380 47.9253 47.9925 48.2098 48.2822 48.3506 48.5124 48.5367 48.6802 48.8649 48.9154 49.0795 49.1137 49.1943 49.2352 49.7350 50.0557 50.3025 51.4256 51.7650 52.7240 53.0328 53.4964 53.6491 54.2024 55.5856 56.8838 62.6042 65.3453 66.2891 66.6754 67.6361 67.7000 68.2271 68.5195 69.1195 70.7678 72.6409 72.9520 73.4411 74.1728 74.3568 74.7240 75.3196 78.6547 78.7566 84.4175 87.5635 89.0299 89.1408 270.6693 687.7588 689.4522 691.8912 693.5595 695.4756 695.7946 698.4516 890.5123 891.1487 899.1270 -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 -0.908480 0.508161 0.502725 0.477871 -0.923943 0.462841 -0.768162 0.520800 0.456822 0.486635 -0.902035 0.474228 -0.893008 0.470438 0.474210 -0.903309 0.472767 0.472455 -0.878379 0.467672 0.468121 0.697183 -0.416554 -0.404522 -0.414537 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 8.9085 0.4918 0.4973 0.5221 8.9239 0.5372 8.7682 0.4792 0.5432 0.5134 8.9020 0.5258 8.8930 0.5296 0.5258 8.9033 0.5272 0.5275 8.8784 0.5323 0.5319 4.3028 9.4166 9.4045 9.4145 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 -0.9085 0.5082 0.5027 0.4779 -0.9239 0.4628 -0.7682 0.5208 0.4568 0.4866 -0.9020 0.4742 -0.8930 0.4704 0.4742 -0.9033 0.4728 0.4725 -0.8784 0.4677 0.4681 0.6972 -0.4166 -0.4045 -0.4145 1.6783 0.7677 0.7745 0.7973 1.6289 0.7947 1.8896 0.7533 0.8160 0.7446 1.6703 0.7617 1.6637 0.7632 0.7897 1.6656 0.7617 0.8040 1.6727 0.7831 0.7668 3.6698 0.9937 0.9935 0.9835 1.6783 0.7677 0.7745 0.7973 1.6289 0.7947 1.8896 0.7533 0.8160 0.7446 1.6703 0.7617 1.6637 0.7632 0.7897 1.6656 0.7617 0.8040 1.6727 0.7831 0.7668 3.6698 0.9937 0.9935 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5225 0.5309 0.5550 0.2435 0.2429 0.6284 0.1688 0.7218 0.6782 0.1776 0.1926 0.7362 0.8485 0.1394 0.7579 0.7654 0.6974 0.7611 0.6257 0.7369 0.7653 0.8696 0.9584 0.8964 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 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009893902 -857.947811777399 10.94149 -10.39762 0.54387 10.54644 -9.97624 0.57020 1.26749 -0.21126 1.05623 1.31778 3.34953 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:.6911,1.7727,1.1666;1.2199,1.0365,1.6761;1.2476,2.0732,.3451;1.1974,-.5716,2.8392;-.097,1.7122,-2.5118;-.6794,1.4704,-1.7773;-1.2731,.5874,.0351;-.1344,1.3205,.7793;.1696,.8462,-2.8828;-2.1481,.9229,.2603;1.912,-.0345,2.41;2.2921,-.6175,1.7429;-.0971,-1.4339,3.4961;-.5591,-.8096,4.0652;-.6735,-1.5249,2.7235;1.9228,2.4543,-.9284;2.6352,1.8194,-1.0648;1.2279,2.2074,-1.5947;.59,-.8559,-3.3324;.678,-1.1816,-2.4293;-.2613,-1.2038,-3.6181;-1.2224,-.8658,-.0656;-1.6815,-1.4781,1.1282;-2.0104,-1.3375,-1.1167;.1147,-1.2335,-.2753; 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 800.2989259156 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 1.986e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6911,1.7727,1.1666;1.2199,1.0365,1.6761;1.2476,2.0732,.3451;1.1974,-.5716,2.8392;-.097,1.7122,-2.5118;-.6794,1.4704,-1.7773;-1.2731,.5874,.0351;-.1344,1.3205,.7793;.1696,.8462,-2.8828;-2.1481,.9229,.2603;1.912,-.0345,2.41;2.2921,-.6175,1.7429;-.0971,-1.4339,3.4961;-.5591,-.8096,4.0652;-.6735,-1.5249,2.7235;1.9228,2.4543,-.9284;2.6352,1.8194,-1.0648;1.2279,2.2074,-1.5947;.59,-.8559,-3.3324;.678,-1.1816,-2.4293;-.2613,-1.2038,-3.6181;-1.2224,-.8658,-.0656;-1.6815,-1.4781,1.1282;-2.0104,-1.3375,-1.1167;.1147,-1.2335,-.2753; 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 1745 GEPOL Volume 1157.1608 GEPOL Surface-area 853.6892 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02268106 800.29892592 -1658.32160698 -2783.18823100 1124.86662402 -0.07313386 -1710.73022130 852.70754023 2.00623325 51.000004905545 51.000004905545 102.000009811089 -54.239391006935 -4.634883005236 -58.874274012171 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 -681.6016 -681.5227 -681.3320 -531.4347 -530.6009 -530.5106 -530.4945 -530.4794 -530.3679 -530.1108 -191.8950 -35.4649 -34.2052 -34.0893 -31.9226 -30.7113 -30.5613 -30.4041 -30.2132 -30.0759 -29.8086 -17.3171 -17.1857 -17.0674 -16.3332 -16.2690 -16.2080 -16.0839 -15.8289 -15.7203 -15.0789 -14.9478 -13.6290 -13.1796 -12.9326 -12.8695 -12.6827 -12.6103 -12.5012 -12.3555 -12.2541 -11.8411 -11.8128 -11.3812 -11.0903 -10.5621 -10.4101 -10.3023 -10.2506 -10.1539 -10.0050 2.9620 3.7170 4.4032 4.4234 5.0832 6.0249 6.2002 6.5201 6.8681 7.5853 8.2162 8.3765 8.6623 9.1263 9.4715 9.6528 10.3504 10.9412 12.5442 13.3270 13.8574 15.1918 20.8229 21.6452 22.7232 23.2323 23.3053 23.8113 24.4314 24.6572 24.7029 25.1033 25.6244 26.0553 26.2127 26.5420 26.8456 27.2748 27.4613 27.8769 28.0484 28.6122 29.1435 29.5292 30.0806 30.5664 30.7873 31.3462 31.4433 31.9045 32.0901 32.1118 32.3102 32.5506 33.1151 33.1611 33.2312 33.7333 34.1282 34.1908 34.7045 35.1244 35.4707 35.8252 36.4453 36.6863 37.4257 37.5728 38.3745 39.4270 40.2282 40.8941 41.1930 42.3306 45.2222 46.2904 46.5629 46.8214 47.0769 47.3486 47.7557 47.8338 47.9176 47.9961 48.2059 48.2840 48.3468 48.5117 48.5376 48.6787 48.8678 48.9195 49.0783 49.1122 49.1925 49.2262 49.7363 50.0596 50.3097 51.4285 51.7610 52.7261 53.0316 53.4958 53.6471 54.2011 55.5878 56.8835 62.6062 65.3377 66.2901 66.6757 67.6427 67.7102 68.2172 68.5429 69.1071 70.7750 72.6366 72.9601 73.4456 74.1700 74.3531 74.7205 75.3193 78.6552 78.7566 84.4252 87.5692 89.0212 89.1421 270.6674 687.7603 689.4494 691.8860 693.5594 695.4698 695.7957 698.4545 890.5124 891.1462 899.1307 -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 -0.908532 0.508192 0.502744 0.477918 -0.924030 0.462780 -0.768104 0.520796 0.456839 0.486618 -0.902069 0.474213 -0.893049 0.470405 0.474281 -0.903275 0.472792 0.472440 -0.878300 0.467712 0.468152 0.697233 -0.416618 -0.404496 -0.414642 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 8.9085 0.4918 0.4973 0.5221 8.9240 0.5372 8.7681 0.4792 0.5432 0.5134 8.9021 0.5258 8.8930 0.5296 0.5257 8.9033 0.5272 0.5276 8.8783 0.5323 0.5318 4.3028 9.4166 9.4045 9.4146 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 -0.9085 0.5082 0.5027 0.4779 -0.9240 0.4628 -0.7681 0.5208 0.4568 0.4866 -0.9021 0.4742 -0.8930 0.4704 0.4743 -0.9033 0.4728 0.4724 -0.8783 0.4677 0.4682 0.6972 -0.4166 -0.4045 -0.4146 1.6782 0.7676 0.7745 0.7972 1.6288 0.7948 1.8897 0.7534 0.8160 0.7446 1.6703 0.7617 1.6637 0.7633 0.7896 1.6656 0.7617 0.8040 1.6729 0.7831 0.7668 3.6698 0.9936 0.9936 0.9833 1.6782 0.7676 0.7745 0.7972 1.6288 0.7948 1.8897 0.7534 0.8160 0.7446 1.6703 0.7617 1.6637 0.7633 0.7896 1.6656 0.7617 0.8040 1.6729 0.7831 0.7668 3.6698 0.9936 0.9936 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5224 0.5309 0.5552 0.2436 0.2429 0.6284 0.1688 0.7218 0.6781 0.1776 0.1925 0.7362 0.8487 0.1395 0.7579 0.7654 0.6973 0.7611 0.6257 0.7369 0.7652 0.8695 0.9585 0.8963 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 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009894840 -857.947852711969 10.94800 -10.40332 0.54468 10.55943 -9.98893 0.57050 1.26197 -0.21444 1.04753 1.31128 3.33302 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:.6913,1.7721,1.1653;1.219,1.0383,1.6799;1.25,2.0677,.3434;1.1978,-.5726,2.8381;-.0969,1.713,-2.5114;-.6791,1.4718,-1.7763;-1.273,.5857,.0344;-.1335,1.3185,.7791;.1695,.8464,-2.8819;-2.1478,.9212,.2601;1.9123,-.0345,2.41;2.2928,-.616,1.7422;-.0979,-1.4323,3.4948;-.5588,-.8076,4.0639;-.6747,-1.5227,2.7224;1.923,2.4558,-.9284;2.6373,1.823,-1.0654;1.2284,2.2075,-1.5946;.5892,-.856,-3.3304;.6767,-1.1797,-2.4265;-.2627,-1.2033,-3.6152;-1.2228,-.8675,-.0665;-1.6822,-1.4798,1.1272;-2.011,-1.3386,-1.1178;.1142,-1.2357,-.276; 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 800.3196096690 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 1.984e-02 Time for diagonalization 0.013 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 0.026 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:.6913,1.7721,1.1653;1.219,1.0383,1.6799;1.25,2.0677,.3434;1.1978,-.5726,2.8381;-.0969,1.713,-2.5114;-.6791,1.4718,-1.7763;-1.273,.5857,.0344;-.1335,1.3185,.7791;.1695,.8464,-2.8819;-2.1478,.9212,.2601;1.9123,-.0345,2.41;2.2928,-.616,1.7422;-.0979,-1.4323,3.4948;-.5588,-.8076,4.0639;-.6747,-1.5227,2.7224;1.923,2.4558,-.9284;2.6373,1.823,-1.0654;1.2284,2.2075,-1.5946;.5892,-.856,-3.3304;.6767,-1.1797,-2.4265;-.2627,-1.2033,-3.6152;-1.2228,-.8675,-.0665;-1.6822,-1.4798,1.1272;-2.011,-1.3386,-1.1178;.1142,-1.2357,-.276; 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 1745 GEPOL Volume 1157.0680 GEPOL Surface-area 853.4206 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02267134 800.31960967 -1658.34228100 -2783.22323822 1124.88095722 -0.07321958 -1710.72971043 852.70703909 2.00623383 51.000007786557 51.000007786557 102.000015573113 -54.239489818510 -4.634906290612 -58.874396109121 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 -681.5976 -681.5301 -681.3337 -531.4360 -530.5856 -530.5164 -530.4887 -530.4770 -530.3623 -530.1187 -191.8955 -35.4656 -34.2062 -34.0905 -31.9230 -30.7100 -30.5616 -30.4046 -30.2111 -30.0749 -29.8092 -17.3172 -17.1851 -17.0684 -16.3330 -16.2685 -16.2099 -16.0832 -15.8289 -15.7203 -15.0792 -14.9488 -13.6274 -13.1793 -12.9341 -12.8683 -12.6826 -12.6103 -12.5011 -12.3558 -12.2540 -11.8430 -11.8130 -11.3823 -11.0894 -10.5604 -10.4112 -10.2997 -10.2501 -10.1523 -10.0080 2.9623 3.7188 4.4030 4.4256 5.0850 6.0246 6.2011 6.5224 6.8699 7.5866 8.2153 8.3764 8.6655 9.1270 9.4696 9.6541 10.3499 10.9429 12.5453 13.3273 13.8594 15.1908 20.8212 21.6408 22.7236 23.2356 23.3025 23.8169 24.4331 24.6648 24.7036 25.1039 25.6190 26.0585 26.2127 26.5412 26.8510 27.2725 27.4646 27.8756 28.0490 28.6149 29.1449 29.5285 30.0816 30.5720 30.7861 31.3489 31.4436 31.9104 32.0916 32.1115 32.3101 32.5456 33.1148 33.1619 33.2318 33.7266 34.1322 34.1926 34.7081 35.1242 35.4719 35.8200 36.4507 36.6824 37.4243 37.5748 38.3690 39.4281 40.2473 40.8933 41.2104 42.3248 45.2204 46.2898 46.5589 46.8253 47.0719 47.3449 47.7525 47.8353 47.9217 47.9971 48.2073 48.2840 48.3478 48.5135 48.5385 48.6782 48.8686 48.9201 49.0794 49.1103 49.2000 49.2234 49.7375 50.0581 50.3136 51.4300 51.7642 52.7246 53.0264 53.4970 53.6471 54.2029 55.5879 56.8803 62.6088 65.3436 66.2927 66.6769 67.6443 67.7224 68.2200 68.5567 69.1088 70.7787 72.6370 72.9598 73.4478 74.1600 74.3525 74.7296 75.3227 78.6566 78.7477 84.4292 87.5700 89.0180 89.1429 270.6671 687.7647 689.4637 691.8880 693.5676 695.4701 695.8016 698.4557 890.5087 891.1457 899.1278 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 -0.908596 0.508121 0.502776 0.477952 -0.924099 0.462760 -0.767986 0.520814 0.456880 0.486581 -0.901981 0.474158 -0.893062 0.470375 0.474320 -0.903275 0.472831 0.472482 -0.878350 0.467704 0.468155 0.697278 -0.416644 -0.404464 -0.414729 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 8.9086 0.4919 0.4972 0.5220 8.9241 0.5372 8.7680 0.4792 0.5431 0.5134 8.9020 0.5258 8.8931 0.5296 0.5257 8.9033 0.5272 0.5275 8.8784 0.5323 0.5318 4.3027 9.4166 9.4045 9.4147 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 -0.9086 0.5081 0.5028 0.4780 -0.9241 0.4628 -0.7680 0.5208 0.4569 0.4866 -0.9020 0.4742 -0.8931 0.4704 0.4743 -0.9033 0.4728 0.4725 -0.8784 0.4677 0.4682 0.6973 -0.4166 -0.4045 -0.4147 1.6781 0.7677 0.7744 0.7972 1.6287 0.7948 1.8898 0.7534 0.8159 0.7446 1.6704 0.7617 1.6636 0.7633 0.7896 1.6656 0.7617 0.8040 1.6729 0.7832 0.7668 3.6697 0.9936 0.9937 0.9833 1.6781 0.7677 0.7744 0.7972 1.6287 0.7948 1.8898 0.7534 0.8159 0.7446 1.6704 0.7617 1.6636 0.7633 0.7896 1.6656 0.7617 0.8040 1.6729 0.7832 0.7668 3.6697 0.9936 0.9937 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5223 0.5306 0.5554 0.2437 0.2431 0.6283 0.1688 0.7218 0.6780 0.1776 0.1924 0.7362 0.8490 0.1396 0.7579 0.7654 0.6972 0.7610 0.6256 0.7367 0.7652 0.8694 0.9585 0.8960 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 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009896461 -857.947815659290 10.95468 -10.40526 0.54942 10.57451 -10.00075 0.57376 1.27294 -0.21906 1.05388 1.31974 3.35452 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:.6919,1.7717,1.165;1.2197,1.0358,1.6763;1.2497,2.0705,.3437;1.1979,-.5718,2.8386;-.0965,1.7132,-2.5108;-.6784,1.4722,-1.7756;-1.2736,.5849,.0344;-.1339,1.3205,.7778;.1695,.8467,-2.881;-2.1485,.92,.2604;1.9126,-.0345,2.4097;2.2942,-.6178,1.7433;-.0983,-1.4316,3.4939;-.5586,-.806,4.0633;-.6757,-1.5221,2.7221;1.9233,2.456,-.9284;2.6362,1.8217,-1.0639;1.2288,2.2079,-1.5945;.5887,-.8556,-3.3295;.6764,-1.1782,-2.4252;-.2632,-1.2032,-3.6137;-1.2227,-.8682,-.0668;-1.6817,-1.4814,1.1266;-2.0111,-1.3397,-1.1177;.1143,-1.2359,-.2773; 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 800.3465743881 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 1.987e-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 0.024 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:.6919,1.7717,1.165;1.2197,1.0358,1.6763;1.2497,2.0705,.3437;1.1979,-.5718,2.8386;-.0965,1.7132,-2.5108;-.6784,1.4722,-1.7756;-1.2736,.5849,.0344;-.1339,1.3205,.7778;.1695,.8467,-2.881;-2.1485,.92,.2604;1.9126,-.0345,2.4097;2.2942,-.6178,1.7433;-.0983,-1.4316,3.4939;-.5586,-.806,4.0633;-.6757,-1.5221,2.7221;1.9233,2.456,-.9284;2.6362,1.8217,-1.0639;1.2288,2.2079,-1.5945;.5887,-.8556,-3.3295;.6764,-1.1782,-2.4252;-.2632,-1.2032,-3.6137;-1.2227,-.8682,-.0668;-1.6817,-1.4814,1.1266;-2.0111,-1.3397,-1.1177;.1143,-1.2359,-.2773; 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 1745 GEPOL Volume 1157.0035 GEPOL Surface-area 853.3400 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02272582 800.34657439 -1658.36930021 -2783.27759576 1124.90829555 -0.07323727 -1710.72993156 852.70720573 2.00623370 51.000007362724 51.000007362724 102.000014725447 -54.239396978346 -4.634914817166 -58.874311795512 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 -681.6010 -681.5266 -681.3313 -531.4349 -530.5855 -530.5221 -530.4890 -530.4799 -530.3651 -530.1197 -191.8953 -35.4656 -34.2066 -34.0892 -31.9219 -30.7077 -30.5641 -30.4076 -30.2077 -30.0752 -29.8119 -17.3171 -17.1852 -17.0672 -16.3333 -16.2637 -16.2138 -16.0851 -15.8299 -15.7204 -15.0787 -14.9485 -13.6272 -13.1788 -12.9345 -12.8709 -12.6828 -12.6103 -12.5025 -12.3554 -12.2537 -11.8427 -11.8120 -11.3815 -11.0902 -10.5613 -10.4116 -10.2983 -10.2512 -10.1526 -10.0095 2.9623 3.7189 4.4040 4.4248 5.0834 6.0253 6.2027 6.5227 6.8699 7.5870 8.2163 8.3775 8.6650 9.1276 9.4710 9.6530 10.3530 10.9378 12.5464 13.3288 13.8549 15.1897 20.8232 21.6464 22.7216 23.2337 23.3036 23.8136 24.4340 24.6590 24.7035 25.1024 25.6221 26.0557 26.2107 26.5389 26.8507 27.2724 27.4652 27.8761 28.0501 28.6109 29.1449 29.5288 30.0838 30.5718 30.7868 31.3478 31.4477 31.9105 32.0932 32.1058 32.3091 32.5475 33.1181 33.1616 33.2338 33.7267 34.1320 34.1910 34.7073 35.1228 35.4743 35.8224 36.4434 36.6859 37.4253 37.5782 38.3790 39.4273 40.2296 40.8964 41.2218 42.3301 45.2157 46.2904 46.5659 46.8230 47.0760 47.3458 47.7519 47.8366 47.9234 47.9945 48.2086 48.2820 48.3497 48.5131 48.5384 48.6751 48.8682 48.9177 49.0817 49.1137 49.1942 49.2295 49.7383 50.0609 50.3132 51.4263 51.7605 52.7245 53.0280 53.4998 53.6500 54.2044 55.5833 56.8802 62.6105 65.3495 66.2931 66.6744 67.6408 67.7219 68.2207 68.5429 69.1128 70.7726 72.6397 72.9555 73.4473 74.1691 74.3582 74.7315 75.3256 78.6518 78.7580 84.4306 87.5655 89.0232 89.1429 270.6691 687.7673 689.4646 691.8944 693.5645 695.4695 695.8045 698.4543 890.5070 891.1461 899.1227 -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 -0.908576 0.508159 0.502726 0.477936 -0.924085 0.462742 -0.767951 0.520773 0.456875 0.486578 -0.901994 0.474226 -0.893105 0.470440 0.474298 -0.903269 0.472864 0.472504 -0.878447 0.467733 0.468136 0.697284 -0.416680 -0.404448 -0.414720 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 8.9086 0.4918 0.4973 0.5221 8.9241 0.5373 8.7680 0.4792 0.5431 0.5134 8.9020 0.5258 8.8931 0.5296 0.5257 8.9033 0.5271 0.5275 8.8784 0.5323 0.5319 4.3027 9.4167 9.4044 9.4147 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 -0.9086 0.5082 0.5027 0.4779 -0.9241 0.4627 -0.7680 0.5208 0.4569 0.4866 -0.9020 0.4742 -0.8931 0.4704 0.4743 -0.9033 0.4729 0.4725 -0.8784 0.4677 0.4681 0.6973 -0.4167 -0.4044 -0.4147 1.6781 0.7676 0.7744 0.7972 1.6287 0.7948 1.8899 0.7534 0.8160 0.7446 1.6704 0.7617 1.6636 0.7632 0.7896 1.6657 0.7617 0.8040 1.6728 0.7832 0.7669 3.6696 0.9935 0.9937 0.9833 1.6781 0.7676 0.7744 0.7972 1.6287 0.7948 1.8899 0.7534 0.8160 0.7446 1.6704 0.7617 1.6636 0.7632 0.7896 1.6657 0.7617 0.8040 1.6728 0.7832 0.7669 3.6696 0.9935 0.9937 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5222 0.5306 0.5556 0.2438 0.2432 0.6283 0.1688 0.7219 0.6779 0.1777 0.1922 0.7362 0.8492 0.1396 0.7579 0.7654 0.6971 0.7610 0.6255 0.7365 0.7652 0.8693 0.9585 0.8958 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 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009897296 -857.947854476849 10.95309 -10.40414 0.54896 10.58361 -10.00607 0.57754 1.27906 -0.22156 1.05749 1.32408 3.36555 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:.6921,1.7709,1.1648;1.221,1.0365,1.6773;1.2498,2.0705,.3436;1.1987,-.5711,2.8382;-.0965,1.7142,-2.5094;-.6784,1.4726,-1.7746;-1.273,.5831,.0331;-.1326,1.3177,.7776;.1698,.8478,-2.8797;-2.1478,.919,.2586;1.914,-.0345,2.4093;2.2943,-.6178,1.7418;-.0986,-1.4292,3.4927;-.5606,-.8044,4.0618;-.675,-1.5207,2.7203;1.9236,2.4564,-.9278;2.6368,1.8228,-1.065;1.2289,2.2093,-1.5942;.5876,-.8541,-3.327;.6751,-1.18,-2.4238;-.2638,-1.2013,-3.6129;-1.2233,-.87,-.067;-1.6839,-1.4818,1.1266;-2.0109,-1.342,-1.1182;.1138,-1.2391,-.2756; 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 800.3828634910 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 1.985e-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 0.024 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:.6921,1.7709,1.1648;1.221,1.0365,1.6773;1.2498,2.0705,.3436;1.1987,-.5711,2.8382;-.0965,1.7142,-2.5094;-.6784,1.4726,-1.7746;-1.273,.5831,.0331;-.1326,1.3177,.7776;.1698,.8478,-2.8797;-2.1478,.919,.2586;1.914,-.0345,2.4093;2.2943,-.6178,1.7418;-.0986,-1.4292,3.4927;-.5606,-.8044,4.0618;-.675,-1.5207,2.7203;1.9236,2.4564,-.9278;2.6368,1.8228,-1.065;1.2289,2.2093,-1.5942;.5876,-.8541,-3.327;.6751,-1.18,-2.4238;-.2638,-1.2013,-3.6129;-1.2233,-.87,-.067;-1.6839,-1.4818,1.1266;-2.0109,-1.342,-1.1182;.1138,-1.2391,-.2756; 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 1746 GEPOL Volume 1157.0169 GEPOL Surface-area 853.3086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02272832 800.38286349 -1658.40559181 -2783.35345571 1124.94786389 -0.07317224 -1710.72957815 852.70684983 2.00623412 51.000009276874 51.000009276874 102.000018553748 -54.239435260473 -4.634936321505 -58.874371581978 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 -681.5975 -681.5274 -681.3333 -531.4347 -530.5914 -530.5143 -530.4909 -530.4789 -530.3633 -530.1151 -191.8954 -35.4653 -34.2057 -34.0896 -31.9214 -30.7078 -30.5635 -30.4066 -30.2077 -30.0744 -29.8103 -17.3164 -17.1856 -17.0672 -16.3323 -16.2650 -16.2123 -16.0847 -15.8290 -15.7206 -15.0784 -14.9483 -13.6264 -13.1803 -12.9354 -12.8705 -12.6826 -12.6099 -12.5023 -12.3548 -12.2528 -11.8424 -11.8116 -11.3814 -11.0898 -10.5608 -10.4109 -10.2990 -10.2503 -10.1519 -10.0070 2.9629 3.7192 4.4046 4.4252 5.0817 6.0278 6.2036 6.5229 6.8700 7.5876 8.2194 8.3792 8.6643 9.1294 9.4698 9.6552 10.3534 10.9410 12.5469 13.3292 13.8602 15.1902 20.8229 21.6445 22.7171 23.2348 23.3032 23.8136 24.4356 24.6581 24.7018 25.0991 25.6214 26.0572 26.2109 26.5367 26.8465 27.2739 27.4651 27.8758 28.0511 28.6131 29.1499 29.5327 30.0823 30.5778 30.7844 31.3498 31.4462 31.9135 32.0933 32.1071 32.3133 32.5493 33.1157 33.1598 33.2317 33.7278 34.1345 34.1932 34.7097 35.1224 35.4761 35.8266 36.4499 36.6833 37.4261 37.5793 38.3729 39.4310 40.2304 40.8928 41.2165 42.3255 45.2155 46.2916 46.5655 46.8233 47.0718 47.3458 47.7528 47.8366 47.9222 47.9953 48.2084 48.2833 48.3487 48.5123 48.5386 48.6740 48.8696 48.9183 49.0799 49.1108 49.1957 49.2299 49.7384 50.0636 50.3219 51.4259 51.7626 52.7260 53.0280 53.4994 53.6528 54.2060 55.5868 56.8787 62.6136 65.3472 66.2915 66.6735 67.6440 67.7182 68.2241 68.5342 69.1184 70.7778 72.6412 72.9578 73.4513 74.1814 74.3575 74.7344 75.3278 78.6576 78.7541 84.4365 87.5656 89.0217 89.1448 270.6665 687.7727 689.4667 691.8934 693.5711 695.4712 695.8034 698.4528 890.5069 891.1482 899.1237 -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 -0.908637 0.508113 0.502768 0.477976 -0.924154 0.462682 -0.767861 0.520789 0.456888 0.486569 -0.902035 0.474281 -0.893163 0.470484 0.474329 -0.903231 0.472847 0.472508 -0.878410 0.467804 0.468118 0.697290 -0.416725 -0.404429 -0.414802 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 8.9086 0.4919 0.4972 0.5220 8.9242 0.5373 8.7679 0.4792 0.5431 0.5134 8.9020 0.5257 8.8932 0.5295 0.5257 8.9032 0.5272 0.5275 8.8784 0.5322 0.5319 4.3027 9.4167 9.4044 9.4148 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 -0.9086 0.5081 0.5028 0.4780 -0.9242 0.4627 -0.7679 0.5208 0.4569 0.4866 -0.9020 0.4743 -0.8932 0.4705 0.4743 -0.9032 0.4728 0.4725 -0.8784 0.4678 0.4681 0.6973 -0.4167 -0.4044 -0.4148 1.6780 0.7677 0.7744 0.7972 1.6287 0.7949 1.8901 0.7534 0.8160 0.7446 1.6704 0.7616 1.6635 0.7632 0.7896 1.6657 0.7617 0.8040 1.6729 0.7832 0.7669 3.6697 0.9935 0.9937 0.9832 1.6780 0.7677 0.7744 0.7972 1.6287 0.7949 1.8901 0.7534 0.8160 0.7446 1.6704 0.7616 1.6635 0.7632 0.7896 1.6657 0.7617 0.8040 1.6729 0.7832 0.7669 3.6697 0.9935 0.9937 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5221 0.5304 0.5557 0.2439 0.2433 0.6282 0.1689 0.7219 0.6779 0.1777 0.1920 0.7362 0.8494 0.1397 0.7578 0.7653 0.6970 0.7610 0.6255 0.7365 0.7652 0.8691 0.9585 0.8957 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 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009898556 -857.947838670101 10.95940 -10.40835 0.55105 10.59903 -10.02034 0.57869 1.27375 -0.22219 1.05156 1.32073 3.35703 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:.6925,1.7695,1.1642;1.222,1.035,1.676;1.25,2.07,.343;1.1988,-.5715,2.8369;-.0963,1.715,-2.5088;-.6778,1.474,-1.7734;-1.2729,.5812,.0326;-.1319,1.3163,.7773;.1697,.8481,-2.8785;-2.1475,.9172,.2583;1.9147,-.0346,2.4094;2.296,-.6175,1.7425;-.0996,-1.4271,3.4915;-.561,-.8022,4.0605;-.676,-1.5179,2.7189;1.9238,2.4575,-.9275;2.6382,1.8252,-1.065;1.2293,2.2095,-1.5939;.5869,-.8544,-3.3251;.6736,-1.1776,-2.4209;-.2654,-1.2005,-3.6098;-1.2237,-.8719,-.0678;-1.6847,-1.4836,1.1256;-2.0111,-1.3434,-1.1194;.1134,-1.2414,-.2759; 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 800.4084000755 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 1.984e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6925,1.7695,1.1642;1.222,1.035,1.676;1.25,2.07,.343;1.1988,-.5715,2.8369;-.0963,1.715,-2.5088;-.6778,1.474,-1.7734;-1.2729,.5812,.0326;-.1319,1.3163,.7773;.1697,.8481,-2.8785;-2.1475,.9172,.2583;1.9147,-.0346,2.4094;2.296,-.6175,1.7425;-.0996,-1.4271,3.4915;-.561,-.8022,4.0605;-.676,-1.5179,2.7189;1.9238,2.4575,-.9275;2.6382,1.8252,-1.065;1.2293,2.2095,-1.5939;.5869,-.8544,-3.3251;.6736,-1.1776,-2.4209;-.2654,-1.2005,-3.6098;-1.2237,-.8719,-.0678;-1.6847,-1.4836,1.1256;-2.0111,-1.3434,-1.1194;.1134,-1.2414,-.2759; 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 1746 GEPOL Volume 1156.9673 GEPOL Surface-area 853.1328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02277074 800.40840008 -1658.43117081 -2783.39642207 1124.96525126 -0.07324898 -1710.72984850 852.70707776 2.00623390 51.000010845618 51.000010845618 102.000021691237 -54.239436795591 -4.634954801324 -58.874391596916 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 -681.6017 -681.5299 -681.3329 -531.4347 -530.5922 -530.5164 -530.4911 -530.4767 -530.3635 -530.1142 -191.8956 -35.4663 -34.2072 -34.0904 -31.9220 -30.7102 -30.5630 -30.4059 -30.2098 -30.0744 -29.8091 -17.3171 -17.1853 -17.0681 -16.3339 -16.2685 -16.2120 -16.0842 -15.8277 -15.7202 -15.0792 -14.9491 -13.6262 -13.1818 -12.9364 -12.8701 -12.6834 -12.6104 -12.5011 -12.3556 -12.2538 -11.8436 -11.8125 -11.3828 -11.0902 -10.5623 -10.4113 -10.3001 -10.2497 -10.1514 -10.0069 2.9629 3.7204 4.4044 4.4266 5.0823 6.0280 6.2044 6.5241 6.8717 7.5881 8.2189 8.3793 8.6669 9.1297 9.4700 9.6560 10.3536 10.9439 12.5476 13.3297 13.8620 15.1895 20.8219 21.6456 22.7156 23.2377 23.3028 23.8159 24.4378 24.6583 24.7034 25.0981 25.6194 26.0557 26.2097 26.5361 26.8476 27.2731 27.4664 27.8773 28.0525 28.6134 29.1494 29.5337 30.0834 30.5831 30.7822 31.3516 31.4479 31.9180 32.0941 32.1067 32.3125 32.5481 33.1163 33.1598 33.2311 33.7225 34.1368 34.1935 34.7114 35.1195 35.4771 35.8283 36.4496 36.6817 37.4252 37.5801 38.3767 39.4312 40.2308 40.8935 41.2364 42.3265 45.2136 46.2920 46.5614 46.8235 47.0694 47.3449 47.7525 47.8352 47.9212 47.9966 48.2073 48.2842 48.3475 48.5148 48.5396 48.6730 48.8718 48.9192 49.0825 49.1113 49.1977 49.2270 49.7397 50.0651 50.3264 51.4270 51.7593 52.7269 53.0251 53.5019 53.6543 54.2079 55.5858 56.8768 62.6151 65.3539 66.2940 66.6738 67.6454 67.7305 68.2235 68.5534 69.1163 70.7798 72.6421 72.9586 73.4540 74.1721 74.3582 74.7330 75.3313 78.6574 78.7575 84.4418 87.5678 89.0195 89.1453 270.6669 687.7792 689.4745 691.8997 693.5725 695.4739 695.8121 698.4559 890.5031 891.1470 899.1216 -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 -0.908671 0.508122 0.502797 0.478034 -0.924137 0.462644 -0.767795 0.520747 0.456898 0.486545 -0.902035 0.474269 -0.893228 0.470455 0.474420 -0.903251 0.472866 0.472550 -0.878496 0.467794 0.468116 0.697371 -0.416769 -0.404401 -0.414847 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 8.9087 0.4919 0.4972 0.5220 8.9241 0.5374 8.7678 0.4793 0.5431 0.5135 8.9020 0.5257 8.8932 0.5295 0.5256 8.9033 0.5271 0.5274 8.8785 0.5322 0.5319 4.3026 9.4168 9.4044 9.4148 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 -0.9087 0.5081 0.5028 0.4780 -0.9241 0.4626 -0.7678 0.5207 0.4569 0.4865 -0.9020 0.4743 -0.8932 0.4705 0.4744 -0.9033 0.4729 0.4726 -0.8785 0.4678 0.4681 0.6974 -0.4168 -0.4044 -0.4148 1.6779 0.7676 0.7743 0.7971 1.6287 0.7949 1.8902 0.7535 0.8159 0.7446 1.6704 0.7616 1.6635 0.7632 0.7896 1.6657 0.7617 0.8039 1.6728 0.7833 0.7669 3.6695 0.9934 0.9938 0.9832 1.6779 0.7676 0.7743 0.7971 1.6287 0.7949 1.8902 0.7535 0.8159 0.7446 1.6704 0.7616 1.6635 0.7632 0.7896 1.6657 0.7617 0.8039 1.6728 0.7833 0.7669 3.6695 0.9934 0.9938 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5219 0.5303 0.5559 0.2441 0.2434 0.6281 0.1689 0.7219 0.6778 0.1778 0.1918 0.7363 0.8497 0.1397 0.7579 0.7653 0.6968 0.7610 0.6254 0.7363 0.7652 0.8690 0.9585 0.8954 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 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009900587 -857.947855151570 10.96441 -10.41071 0.55370 10.61819 -10.03265 0.58554 1.28159 -0.22748 1.05411 1.32688 3.37265 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:.6925,1.7695,1.1642;1.222,1.035,1.676;1.25,2.07,.343;1.1988,-.5715,2.8369;-.0963,1.715,-2.5088;-.6778,1.474,-1.7734;-1.2729,.5812,.0326;-.1319,1.3163,.7773;.1697,.8481,-2.8785;-2.1475,.9172,.2583;1.9147,-.0346,2.4094;2.296,-.6175,1.7425;-.0996,-1.4271,3.4915;-.561,-.8022,4.0605;-.676,-1.5179,2.7189;1.9238,2.4575,-.9275;2.6382,1.8252,-1.065;1.2293,2.2095,-1.5939;.5869,-.8544,-3.3251;.6736,-1.1776,-2.4209;-.2654,-1.2005,-3.6098;-1.2237,-.8719,-.0678;-1.6847,-1.4836,1.1256;-2.0111,-1.3434,-1.1194;.1134,-1.2414,-.2759; 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 800.4084000755 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 1.984e-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 0.021 sec Total time needed 0.035 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:.6925,1.7695,1.1642;1.222,1.035,1.676;1.25,2.07,.343;1.1988,-.5715,2.8369;-.0963,1.715,-2.5088;-.6778,1.474,-1.7734;-1.2729,.5812,.0326;-.1319,1.3163,.7773;.1697,.8481,-2.8785;-2.1475,.9172,.2583;1.9147,-.0346,2.4094;2.296,-.6175,1.7425;-.0996,-1.4271,3.4915;-.561,-.8022,4.0605;-.676,-1.5179,2.7189;1.9238,2.4575,-.9275;2.6382,1.8252,-1.065;1.2293,2.2095,-1.5939;.5869,-.8544,-3.3251;.6736,-1.1776,-2.4209;-.2654,-1.2005,-3.6098;-1.2237,-.8719,-.0678;-1.6847,-1.4836,1.1256;-2.0111,-1.3434,-1.1194;.1134,-1.2414,-.2759; 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 1746 GEPOL Volume 1156.9673 GEPOL Surface-area 853.1328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02276816 800.40840008 -1658.43116824 -2783.39655041 1124.96538217 -0.07324045 -1710.72978725 852.70701909 2.00623397 51.000010827945 51.000010827945 102.000021655890 -54.239443794378 -4.634955179634 -58.874398974012 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 -681.5987 -681.5275 -681.3336 -531.4345 -530.5897 -530.5180 -530.4892 -530.4790 -530.3631 -530.1185 -191.8957 -35.4658 -34.2062 -34.0903 -31.9218 -30.7096 -30.5636 -30.4065 -30.2090 -30.0745 -29.8101 -17.3168 -17.1851 -17.0679 -16.3333 -16.2678 -16.2126 -16.0848 -15.8282 -15.7203 -15.0789 -14.9486 -13.6260 -13.1813 -12.9363 -12.8705 -12.6829 -12.6103 -12.5015 -12.3557 -12.2537 -11.8429 -11.8122 -11.3823 -11.0901 -10.5620 -10.4113 -10.2993 -10.2503 -10.1515 -10.0083 2.9630 3.7206 4.4043 4.4266 5.0826 6.0278 6.2043 6.5243 6.8717 7.5882 8.2185 8.3793 8.6670 9.1293 9.4700 9.6560 10.3536 10.9441 12.5478 13.3299 13.8621 15.1896 20.8220 21.6458 22.7155 23.2375 23.3027 23.8157 24.4379 24.6586 24.7036 25.0984 25.6190 26.0556 26.2094 26.5364 26.8475 27.2725 27.4665 27.8775 28.0525 28.6135 29.1489 29.5335 30.0834 30.5829 30.7821 31.3517 31.4481 31.9183 32.0939 32.1070 32.3123 32.5479 33.1165 33.1600 33.2313 33.7227 34.1368 34.1938 34.7116 35.1197 35.4772 35.8284 36.4498 36.6817 37.4255 37.5802 38.3768 39.4312 40.2307 40.8937 41.2364 42.3270 45.2139 46.2923 46.5615 46.8235 47.0696 47.3447 47.7521 47.8356 47.9217 47.9962 48.2076 48.2838 48.3479 48.5144 48.5391 48.6730 48.8712 48.9192 49.0824 49.1111 49.1971 49.2272 49.7394 50.0651 50.3267 51.4269 51.7595 52.7267 53.0251 53.5021 53.6540 54.2082 55.5857 56.8769 62.6152 65.3535 66.2941 66.6739 67.6454 67.7310 68.2229 68.5540 69.1157 70.7799 72.6416 72.9587 73.4542 74.1713 74.3584 74.7331 75.3313 78.6575 78.7577 84.4419 87.5682 89.0197 89.1456 270.6668 687.7774 689.4755 691.8992 693.5718 695.4718 695.8131 698.4562 890.5053 891.1475 899.1229 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H 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