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:.517,1.4768,1.4435;1.0687,.6474,1.6378;.995,2.0234,.6816;2.3432,-.822,2.5399;1.5522,.8678,-2.2528;1.8763,.0795,-1.7583;-1.6694,.4659,.6297;-.3744,1.1213,1.0846;.5942,.7532,-2.2958;-2.4,1.0707,.8017;1.7002,-.7733,1.824;.9085,-1.292,2.1134;2.4683,-1.2791,-.8507;2.225,-1.1332,.0807;1.9115,-2.0112,-1.1352;1.6245,2.737,-.3866;2.5469,2.8947,-.1577;1.6439,2.0756,-1.1316;-.6592,-1.9026,2.4837;-1.1885,-1.1809,2.1165;-.8094,-2.6299,1.8697;-1.7691,-.1741,-.6837;-1.5307,.7439,-1.728;-.7942,-1.1753,-.7474;-3.0404,-.7266,-.8666; 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 809.2587777257 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 2.050e-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 0.015 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.517,1.4768,1.4435;1.0687,.6474,1.6378;.995,2.0234,.6816;2.3432,-.822,2.5399;1.5522,.8678,-2.2528;1.8763,.0795,-1.7583;-1.6694,.4659,.6297;-.3744,1.1213,1.0846;.5942,.7532,-2.2958;-2.4,1.0707,.8017;1.7002,-.7733,1.824;.9085,-1.292,2.1134;2.4683,-1.2791,-.8507;2.225,-1.1332,.0807;1.9115,-2.0112,-1.1352;1.6245,2.737,-.3866;2.5469,2.8947,-.1577;1.6439,2.0756,-1.1316;-.6592,-1.9026,2.4837;-1.1885,-1.1809,2.1165;-.8094,-2.6299,1.8697;-1.7691,-.1741,-.6837;-1.5307,.7439,-1.728;-.7942,-1.1753,-.7474;-3.0404,-.7266,-.8666; 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 1781 GEPOL Volume 1158.4899 GEPOL Surface-area 859.5996 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02308261 809.25877773 -1667.28186034 -2801.89650038 1134.61464004 -0.07819416 -1710.71957836 852.69649575 2.00624676 50.999985674455 50.999985674455 101.999971348909 -54.239893065477 -4.635991307242 -58.875884372719 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 -681.3343 -681.2679 -681.2385 -531.4573 -530.8193 -530.5938 -530.5718 -530.2827 -530.2375 -530.1456 -191.7174 -35.2829 -33.9740 -33.9436 -31.9533 -30.8079 -30.6047 -30.3907 -30.1947 -29.9104 -29.8174 -17.3284 -17.1923 -16.9764 -16.5071 -16.3317 -16.1086 -16.0269 -15.9548 -15.6852 -14.9336 -14.7944 -13.7292 -13.1657 -13.0535 -12.7125 -12.6000 -12.4985 -12.3901 -12.1885 -11.9288 -11.7567 -11.6411 -11.2117 -11.0263 -10.7111 -10.4831 -10.3933 -10.0986 -10.0794 -10.0401 2.8408 3.9215 4.2626 4.6869 4.8969 5.4875 6.5196 6.8851 7.3333 7.7752 7.7866 8.0652 8.8534 9.1834 9.3467 9.6006 10.3654 10.7642 12.4857 13.2371 13.9815 15.3381 20.8215 21.7799 22.8560 23.0181 23.3023 23.9134 24.0826 24.3884 25.0590 25.1334 25.5261 26.1409 26.4298 26.6645 27.0938 27.3204 27.6783 27.8381 28.3484 28.5933 28.7738 30.0488 30.2667 30.7769 30.9749 31.2729 31.6841 32.1029 32.2530 32.3638 32.5459 32.9070 33.0277 33.2964 33.5000 33.6460 33.8377 34.6906 34.8623 35.0931 35.2918 35.9530 36.2251 36.7236 36.9923 37.5092 37.7617 38.4771 39.3939 40.2016 41.5666 42.5307 45.3300 46.4304 46.5067 46.9316 47.0708 47.3535 47.7004 47.8800 48.0203 48.0487 48.1528 48.2702 48.3954 48.4800 48.5551 48.5922 48.6779 48.8375 49.3047 49.3669 49.3851 49.5427 49.6445 49.8962 51.0694 51.3159 51.7322 52.3350 52.9673 53.3704 53.8180 54.4704 54.9683 57.0091 62.5032 65.1569 66.4945 67.1862 67.5375 67.7706 68.9984 69.1543 69.3886 70.6805 72.4098 72.7064 73.3599 73.6847 74.3547 74.9949 75.4333 78.3174 79.2717 83.9177 87.5534 88.9142 89.3485 270.6760 687.7596 689.3244 691.7830 694.1246 694.9609 696.2820 698.4191 890.6243 891.2239 899.1177 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 -0.907857 0.505363 0.509783 0.484569 -0.923740 0.461680 -0.773755 0.522274 0.461170 0.483487 -0.886944 0.482132 -0.903778 0.467485 0.461951 -0.904482 0.476678 0.477470 -0.877835 0.470634 0.471840 0.687578 -0.419900 -0.416469 -0.409333 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 8.9079 0.4946 0.4902 0.5154 8.9237 0.5383 8.7738 0.4777 0.5388 0.5165 8.8869 0.5179 8.9038 0.5325 0.5380 8.9045 0.5233 0.5225 8.8778 0.5294 0.5282 4.3124 9.4199 9.4165 9.4093 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 -0.9079 0.5054 0.5098 0.4846 -0.9237 0.4617 -0.7738 0.5223 0.4612 0.4835 -0.8869 0.4821 -0.9038 0.4675 0.4620 -0.9045 0.4767 0.4775 -0.8778 0.4706 0.4718 0.6876 -0.4199 -0.4165 -0.4093 1.6792 0.7718 0.7647 0.7511 1.6283 0.8144 1.8775 0.7508 0.7922 0.7471 1.7240 0.7904 1.6450 0.8001 0.7734 1.6667 0.7582 0.7996 1.6811 0.7822 0.7634 3.6873 0.9806 0.9755 0.9878 1.6792 0.7718 0.7647 0.7511 1.6283 0.8144 1.8775 0.7508 0.7922 0.7471 1.7240 0.7904 1.6450 0.8001 0.7734 1.6667 0.7582 0.7996 1.6811 0.7822 0.7634 3.6873 0.9806 0.9755 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5684 0.5016 0.5397 0.2008 0.2612 0.7485 0.6562 0.7370 0.1872 0.1565 0.2071 0.7386 0.8406 0.6262 0.1088 0.1612 0.6889 0.7692 0.7576 0.6110 0.7277 0.7617 0.8956 0.9228 0.9562 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 10 13 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010140204 -857.948749587921 18.08544 -15.73113 2.35430 2.56570 -2.61627 -0.05058 10.61220 -7.23118 3.38101 4.12026 10.47287 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:.5182,1.4776,1.4423;1.0687,.6469,1.635;.996,2.0242,.6803;2.3388,-.8229,2.541;1.55,.8722,-2.2492;1.8733,.0834,-1.7554;-1.6685,.4679,.6272;-.3756,1.125,1.086;.5943,.753,-2.3002;-2.3987,1.073,.7998;1.7007,-.7737,1.8204;.9067,-1.2893,2.1078;2.4691,-1.2796,-.8516;2.2312,-1.1311,.0813;1.9048,-2.0074,-1.1309;1.63,2.7391,-.385;2.5528,2.8903,-.1508;1.6492,2.0767,-1.13;-.6568,-1.901,2.4826;-1.1903,-1.183,2.1158;-.8031,-2.6301,1.8704;-1.7713,-.1775,-.6833;-1.5344,.7362,-1.7331;-.8011,-1.1822,-.7457;-3.0438,-.7306,-.8622; 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 809.0701104470 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 2.059e-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:.5182,1.4776,1.4423;1.0687,.6469,1.635;.996,2.0242,.6803;2.3388,-.8229,2.541;1.55,.8722,-2.2492;1.8733,.0834,-1.7554;-1.6685,.4679,.6272;-.3756,1.125,1.086;.5943,.753,-2.3002;-2.3987,1.073,.7998;1.7007,-.7737,1.8204;.9067,-1.2893,2.1078;2.4691,-1.2796,-.8516;2.2312,-1.1311,.0813;1.9048,-2.0074,-1.1309;1.63,2.7391,-.385;2.5528,2.8903,-.1508;1.6492,2.0767,-1.13;-.6568,-1.901,2.4826;-1.1903,-1.183,2.1158;-.8031,-2.6301,1.8704;-1.7713,-.1775,-.6833;-1.5344,.7362,-1.7331;-.8011,-1.1822,-.7457;-3.0438,-.7306,-.8622; 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 1780 GEPOL Volume 1158.5719 GEPOL Surface-area 859.7334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02303303 809.07011045 -1667.09314347 -2801.50811707 1134.41497360 -0.07833861 -1710.72060926 852.69757623 2.00624542 50.999981763950 50.999981763950 101.999963527901 -54.240128608388 -4.635994605516 -58.876123213905 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 -681.3280 -681.2730 -681.2286 -531.4699 -530.8031 -530.5791 -530.5744 -530.2864 -530.2300 -530.1634 -191.7175 -35.2779 -33.9703 -33.9354 -31.9546 -30.8107 -30.6010 -30.3957 -30.1920 -29.9121 -29.8281 -17.3283 -17.1956 -16.9752 -16.4981 -16.3175 -16.1229 -16.0199 -15.9665 -15.6844 -14.9280 -14.7923 -13.7259 -13.1734 -13.0514 -12.7095 -12.6006 -12.4974 -12.3916 -12.1892 -11.9303 -11.7537 -11.6393 -11.2069 -11.0253 -10.7079 -10.4764 -10.3967 -10.0994 -10.0808 -10.0464 2.8407 3.9225 4.2639 4.6861 4.8975 5.4911 6.5196 6.8809 7.3342 7.7759 7.7913 8.0705 8.8692 9.1872 9.3510 9.5924 10.3673 10.7415 12.4967 13.2356 13.9640 15.3320 20.8248 21.7776 22.8533 23.0039 23.2990 23.9221 24.0830 24.3939 25.0517 25.1308 25.5261 26.1396 26.4367 26.6671 27.1025 27.3388 27.6880 27.8326 28.3542 28.5916 28.7784 30.0464 30.2723 30.7933 30.9705 31.2866 31.6896 32.1059 32.2607 32.3720 32.5421 32.9068 33.0302 33.2944 33.5033 33.6493 33.8359 34.7030 34.8801 35.1074 35.2906 35.9328 36.2123 36.7228 36.9918 37.5159 37.7479 38.4645 39.3993 40.1898 41.5689 42.5116 45.3042 46.4518 46.5156 46.9264 47.0856 47.3488 47.6920 47.8888 48.0189 48.0455 48.1541 48.2662 48.3869 48.4774 48.5580 48.5913 48.6789 48.8280 49.3075 49.3471 49.3854 49.5355 49.6307 49.8970 51.0697 51.3116 51.7131 52.3455 52.9588 53.3703 53.7966 54.4589 54.9670 56.9856 62.5127 65.1656 66.4716 67.1484 67.5437 67.7557 69.0183 69.1518 69.3889 70.6572 72.4319 72.7254 73.3909 73.6961 74.4069 74.9891 75.4319 78.3233 79.2601 83.9146 87.5088 88.9518 89.3124 270.6707 687.7631 689.3235 691.7973 694.1204 694.9995 696.2713 698.4065 890.6140 891.2155 899.0861 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 -0.907940 0.505388 0.509625 0.484514 -0.923499 0.461805 -0.773785 0.522131 0.461332 0.483562 -0.886922 0.482159 -0.903846 0.467493 0.461709 -0.904427 0.476466 0.477702 -0.877751 0.470872 0.471966 0.687765 -0.420493 -0.415684 -0.410141 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 8.9079 0.4946 0.4904 0.5155 8.9235 0.5382 8.7738 0.4779 0.5387 0.5164 8.8869 0.5178 8.9038 0.5325 0.5383 8.9044 0.5235 0.5223 8.8778 0.5291 0.5280 4.3122 9.4205 9.4157 9.4101 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 -0.9079 0.5054 0.5096 0.4845 -0.9235 0.4618 -0.7738 0.5221 0.4613 0.4836 -0.8869 0.4822 -0.9038 0.4675 0.4617 -0.9044 0.4765 0.4777 -0.8778 0.4709 0.4720 0.6878 -0.4205 -0.4157 -0.4101 1.6790 0.7718 0.7649 0.7511 1.6285 0.8142 1.8774 0.7510 0.7920 0.7470 1.7243 0.7904 1.6449 0.8001 0.7736 1.6670 0.7584 0.7991 1.6815 0.7819 0.7632 3.6871 0.9798 0.9765 0.9866 1.6790 0.7718 0.7649 0.7511 1.6285 0.8142 1.8774 0.7510 0.7920 0.7470 1.7243 0.7904 1.6449 0.8001 0.7736 1.6670 0.7584 0.7991 1.6815 0.7819 0.7632 3.6871 0.9798 0.9765 0.9866 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5683 0.5013 0.5399 0.2010 0.2617 0.7486 0.6562 0.7372 0.1872 0.1564 0.2071 0.7385 0.8410 0.6258 0.1091 0.1616 0.6887 0.7694 0.7578 0.6105 0.7278 0.7615 0.8951 0.9240 0.9550 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 10 13 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010137832 -857.948776910143 18.11363 -15.75856 2.35508 2.60772 -2.65464 -0.04692 10.61551 -7.22648 3.38903 4.12724 10.49061 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:.5181,1.4787,1.44;1.0679,.6481,1.6349;.9998,2.0251,.6805;2.3351,-.8229,2.5397;1.5471,.8779,-2.2454;1.8712,.0885,-1.7534;-1.6688,.4704,.6232;-.3742,1.1262,1.0797;.5923,.7569,-2.2972;-2.3983,1.0763,.7954;1.7,-.7727,1.8165;.9053,-1.2877,2.1034;2.468,-1.278,-.8503;2.2303,-1.1303,.0831;1.9001,-2.0031,-1.1287;1.6387,2.741,-.3817;2.5628,2.8826,-.1448;1.6532,2.0797,-1.1292;-.6536,-1.9006,2.4817;-1.189,-1.1838,2.1165;-.7972,-2.6299,1.8693;-1.7744,-.1832,-.6829;-1.5377,.7245,-1.7391;-.8078,-1.1901,-.7414;-3.0486,-.7366,-.8573; 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 808.9644310969 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 2.056e-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:.5181,1.4787,1.44;1.0679,.6481,1.6349;.9998,2.0251,.6805;2.3351,-.8229,2.5397;1.5471,.8779,-2.2454;1.8712,.0885,-1.7534;-1.6688,.4704,.6232;-.3742,1.1262,1.0797;.5923,.7569,-2.2972;-2.3983,1.0763,.7954;1.7,-.7727,1.8165;.9053,-1.2877,2.1034;2.468,-1.278,-.8503;2.2303,-1.1303,.0831;1.9001,-2.0031,-1.1287;1.6387,2.741,-.3817;2.5628,2.8826,-.1448;1.6532,2.0797,-1.1292;-.6536,-1.9006,2.4817;-1.189,-1.1838,2.1165;-.7972,-2.6299,1.8693;-1.7744,-.1832,-.6829;-1.5377,.7245,-1.7391;-.8078,-1.1901,-.7414;-3.0486,-.7366,-.8573; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1778 GEPOL Volume 1158.5438 GEPOL Surface-area 859.6156 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02303499 808.96443110 -1666.98746609 -2801.27930263 1134.29183654 -0.07844277 -1710.72042430 852.69738931 2.00624565 50.999977539385 50.999977539385 101.999955078771 -54.240143488976 -4.636029118312 -58.876172607288 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 -681.3262 -681.2780 -681.2223 -531.4682 -530.8065 -530.5808 -530.5733 -530.2851 -530.2249 -530.1662 -191.7199 -35.2748 -33.9712 -33.9279 -31.9539 -30.8166 -30.5989 -30.3991 -30.1884 -29.9118 -29.8330 -17.3256 -17.1956 -16.9762 -16.4921 -16.3103 -16.1339 -16.0140 -15.9709 -15.6829 -14.9244 -14.7917 -13.7254 -13.1794 -13.0494 -12.7060 -12.6018 -12.4982 -12.3949 -12.1892 -11.9329 -11.7521 -11.6396 -11.2050 -11.0239 -10.7077 -10.4739 -10.3988 -10.0989 -10.0809 -10.0471 2.8403 3.9232 4.2661 4.6860 4.8979 5.4947 6.5163 6.8779 7.3333 7.7776 7.8008 8.0743 8.8793 9.1963 9.3466 9.5895 10.3661 10.7553 12.5042 13.2301 13.9521 15.3316 20.8173 21.7739 22.8553 22.9871 23.2951 23.9246 24.0808 24.3976 25.0442 25.1307 25.5272 26.1385 26.4377 26.6698 27.1050 27.3433 27.7058 27.8176 28.3624 28.5850 28.7848 30.0450 30.2694 30.8096 30.9678 31.3017 31.7028 32.1062 32.2591 32.3705 32.5398 32.9116 33.0334 33.2890 33.5077 33.6478 33.8443 34.7014 34.8914 35.1293 35.2883 35.9289 36.2052 36.7253 37.0019 37.5117 37.7419 38.4553 39.3903 40.1868 41.5690 42.5379 45.2904 46.4571 46.5191 46.9237 47.0890 47.3479 47.6906 47.8950 48.0144 48.0410 48.1536 48.2665 48.3849 48.4744 48.5584 48.5892 48.6848 48.8264 49.3132 49.3340 49.3806 49.5335 49.6308 49.8972 51.0621 51.3028 51.7044 52.3509 52.9349 53.3709 53.7787 54.4473 54.9712 56.9889 62.5180 65.1634 66.4460 67.1282 67.5740 67.7409 69.0329 69.1385 69.4034 70.6521 72.4456 72.7285 73.4136 73.7207 74.4419 74.9799 75.4516 78.3250 79.2436 83.9137 87.4862 88.9660 89.2920 270.6617 687.7649 689.3470 691.8093 694.1076 695.0356 696.2706 698.4090 890.6064 891.2074 899.0756 -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 -0.907863 0.505365 0.509374 0.484512 -0.923036 0.461740 -0.773769 0.522178 0.461445 0.483593 -0.887104 0.482318 -0.904199 0.467585 0.461428 -0.904746 0.476357 0.477898 -0.877437 0.471056 0.472099 0.688084 -0.421086 -0.414734 -0.411058 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 8.9079 0.4946 0.4906 0.5155 8.9230 0.5383 8.7738 0.4778 0.5386 0.5164 8.8871 0.5177 8.9042 0.5324 0.5386 8.9047 0.5236 0.5221 8.8774 0.5289 0.5279 4.3119 9.4211 9.4147 9.4111 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 -0.9079 0.5054 0.5094 0.4845 -0.9230 0.4617 -0.7738 0.5222 0.4614 0.4836 -0.8871 0.4823 -0.9042 0.4676 0.4614 -0.9047 0.4764 0.4779 -0.8774 0.4711 0.4721 0.6881 -0.4211 -0.4147 -0.4111 1.6790 0.7718 0.7652 0.7511 1.6292 0.8142 1.8773 0.7509 0.7920 0.7470 1.7244 0.7902 1.6444 0.8000 0.7738 1.6667 0.7585 0.7988 1.6821 0.7816 0.7632 3.6866 0.9791 0.9778 0.9853 1.6790 0.7718 0.7652 0.7511 1.6292 0.8142 1.8773 0.7509 0.7920 0.7470 1.7244 0.7902 1.6444 0.8000 0.7738 1.6667 0.7585 0.7988 1.6821 0.7816 0.7632 3.6866 0.9791 0.9778 0.9853 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5683 0.5014 0.5399 0.2010 0.2619 0.7487 0.6566 0.7371 0.1876 0.1562 0.2070 0.7385 0.8415 0.6250 0.1097 0.1623 0.6882 0.7696 0.7578 0.6098 0.7280 0.7613 0.8941 0.9253 0.9537 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 10 13 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010139666 -857.948795567959 18.15043 -15.78985 2.36058 2.66722 -2.71200 -0.04478 10.61035 -7.21941 3.39094 4.13193 10.50252 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:.5181,1.4787,1.44;1.0679,.6481,1.6349;.9998,2.0251,.6805;2.3351,-.8229,2.5397;1.5471,.8779,-2.2454;1.8712,.0885,-1.7534;-1.6688,.4704,.6232;-.3742,1.1262,1.0797;.5923,.7569,-2.2972;-2.3983,1.0763,.7954;1.7,-.7727,1.8165;.9053,-1.2877,2.1034;2.468,-1.278,-.8503;2.2303,-1.1303,.0831;1.9001,-2.0031,-1.1287;1.6387,2.741,-.3817;2.5628,2.8826,-.1448;1.6532,2.0797,-1.1292;-.6536,-1.9006,2.4817;-1.189,-1.1838,2.1165;-.7972,-2.6299,1.8693;-1.7744,-.1832,-.6829;-1.5377,.7245,-1.7391;-.8078,-1.1901,-.7414;-3.0486,-.7366,-.8573; 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 808.9644310969 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 2.056e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5181,1.4787,1.44;1.0679,.6481,1.6349;.9998,2.0251,.6805;2.3351,-.8229,2.5397;1.5471,.8779,-2.2454;1.8712,.0885,-1.7534;-1.6688,.4704,.6232;-.3742,1.1262,1.0797;.5923,.7569,-2.2972;-2.3983,1.0763,.7954;1.7,-.7727,1.8165;.9053,-1.2877,2.1034;2.468,-1.278,-.8503;2.2303,-1.1303,.0831;1.9001,-2.0031,-1.1287;1.6387,2.741,-.3817;2.5628,2.8826,-.1448;1.6532,2.0797,-1.1292;-.6536,-1.9006,2.4817;-1.189,-1.1838,2.1165;-.7972,-2.6299,1.8693;-1.7744,-.1832,-.6829;-1.5377,.7245,-1.7391;-.8078,-1.1901,-.7414;-3.0486,-.7366,-.8573; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1778 GEPOL Volume 1158.5438 GEPOL Surface-area 859.6156 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02303694 808.96443110 -1666.98746804 -2801.27926767 1134.29179963 -0.07844258 -1710.72061489 852.69757795 2.00624543 50.999977540296 50.999977540296 101.999955080592 -54.240147359527 -4.636029263094 -58.876176622621 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 -681.3275 -681.2761 -681.2245 -531.4692 -530.8057 -530.5790 -530.5770 -530.2852 -530.2263 -530.1626 -191.7201 -35.2750 -33.9712 -33.9284 -31.9541 -30.8164 -30.5995 -30.3989 -30.1885 -29.9116 -29.8324 -17.3258 -17.1957 -16.9763 -16.4919 -16.3114 -16.1336 -16.0140 -15.9703 -15.6830 -14.9246 -14.7918 -13.7254 -13.1792 -13.0495 -12.7058 -12.6018 -12.4984 -12.3951 -12.1891 -11.9330 -11.7523 -11.6396 -11.2051 -11.0241 -10.7075 -10.4746 -10.3983 -10.0987 -10.0808 -10.0467 2.8404 3.9232 4.2661 4.6860 4.8978 5.4948 6.5163 6.8779 7.3332 7.7776 7.8007 8.0743 8.8792 9.1964 9.3467 9.5897 10.3660 10.7552 12.5041 13.2300 13.9520 15.3315 20.8172 21.7739 22.8553 22.9869 23.2952 23.9248 24.0808 24.3977 25.0441 25.1308 25.5274 26.1385 26.4378 26.6698 27.1051 27.3433 27.7059 27.8173 28.3623 28.5850 28.7848 30.0451 30.2696 30.8095 30.9678 31.3019 31.7030 32.1064 32.2590 32.3699 32.5396 32.9117 33.0334 33.2889 33.5075 33.6478 33.8444 34.7013 34.8913 35.1295 35.2883 35.9287 36.2051 36.7252 37.0019 37.5116 37.7419 38.4551 39.3903 40.1867 41.5689 42.5382 45.2903 46.4571 46.5190 46.9236 47.0889 47.3480 47.6908 47.8941 48.0147 48.0413 48.1535 48.2664 48.3849 48.4746 48.5587 48.5893 48.6848 48.8267 49.3131 49.3341 49.3805 49.5331 49.6311 49.8971 51.0621 51.3029 51.7044 52.3509 52.9350 53.3709 53.7786 54.4474 54.9711 56.9888 62.5180 65.1636 66.4458 67.1282 67.5741 67.7407 69.0333 69.1377 69.4038 70.6520 72.4459 72.7285 73.4136 73.7207 74.4421 74.9804 75.4511 78.3248 79.2434 83.9137 87.4860 88.9659 89.2918 270.6615 687.7657 689.3468 691.8091 694.1079 695.0355 696.2711 698.4080 890.6062 891.2064 899.0753 -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 -0.907878 0.505371 0.509393 0.484493 -0.922976 0.461715 -0.773767 0.522176 0.461449 0.483600 -0.887105 0.482328 -0.904226 0.467601 0.461415 -0.904806 0.476352 0.477925 -0.877413 0.471060 0.472108 0.688084 -0.421109 -0.414696 -0.411093 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 8.9079 0.4946 0.4906 0.5155 8.9230 0.5383 8.7738 0.4778 0.5386 0.5164 8.8871 0.5177 8.9042 0.5324 0.5386 8.9048 0.5236 0.5221 8.8774 0.5289 0.5279 4.3119 9.4211 9.4147 9.4111 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 -0.9079 0.5054 0.5094 0.4845 -0.9230 0.4617 -0.7738 0.5222 0.4614 0.4836 -0.8871 0.4823 -0.9042 0.4676 0.4614 -0.9048 0.4764 0.4779 -0.8774 0.4711 0.4721 0.6881 -0.4211 -0.4147 -0.4111 1.6789 0.7718 0.7652 0.7511 1.6292 0.8143 1.8773 0.7509 0.7920 0.7470 1.7244 0.7902 1.6444 0.8000 0.7739 1.6666 0.7585 0.7987 1.6821 0.7815 0.7632 3.6866 0.9791 0.9778 0.9853 1.6789 0.7718 0.7652 0.7511 1.6292 0.8143 1.8773 0.7509 0.7920 0.7470 1.7244 0.7902 1.6444 0.8000 0.7739 1.6666 0.7585 0.7987 1.6821 0.7815 0.7632 3.6866 0.9791 0.9778 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5683 0.5014 0.5400 0.2010 0.2619 0.7487 0.6566 0.7371 0.1876 0.1561 0.2070 0.7385 0.8415 0.6250 0.1097 0.1623 0.6882 0.7696 0.7578 0.6097 0.7280 0.7613 0.8941 0.9254 0.9537 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 10 13 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010139666 -857.948797512510 18.15043 -15.79001 2.36041 2.66722 -2.71224 -0.04502 10.61035 -7.21940 3.39096 4.13185 10.50232