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:.7478,1.9832,-.679;1.1146,2.324,.2372;1.3932,1.2616,-1.0474;1.1223,3.5512,1.8005;1.0871,.8085,3.2323;1.5989,.0525,2.9284;-1.3827,.6269,-.3024;-.1279,1.4938,-.5046;.1814,.5959,2.9682;-2.1688,1.1747,-.2027;1.6408,2.7928,1.5146;1.4575,2.0806,2.1771;-.8698,-2.9078,-2.199;-1.6533,-2.968,-2.7536;-1.1942,-2.548,-1.3682;2.2409,.1386,-1.5328;1.7181,-.3189,-2.2442;2.2356,-.4855,-.7961;.8164,-1.0921,-3.4114;.2206,-1.7296,-2.9629;1.4616,-1.6377,-3.8712;-1.3131,-.4407,.6826;-.0574,-1.0516,.5707;-1.4688,.0535,2.0033;-2.312,-1.4023,.4703; 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 783.2980923809 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 2.064e-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 0.026 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:.7478,1.9832,-.679;1.1146,2.324,.2372;1.3932,1.2616,-1.0474;1.1223,3.5512,1.8005;1.0871,.8085,3.2323;1.5989,.0525,2.9284;-1.3827,.6269,-.3024;-.1279,1.4938,-.5046;.1814,.5959,2.9682;-2.1688,1.1747,-.2027;1.6408,2.7928,1.5146;1.4575,2.0806,2.1771;-.8698,-2.9078,-2.199;-1.6533,-2.968,-2.7536;-1.1942,-2.548,-1.3682;2.2409,.1386,-1.5328;1.7181,-.3189,-2.2442;2.2356,-.4855,-.7961;.8164,-1.0921,-3.4114;.2206,-1.7296,-2.9629;1.4616,-1.6377,-3.8712;-1.3131,-.4407,.6826;-.0574,-1.0516,.5707;-1.4688,.0535,2.0033;-2.312,-1.4023,.4703; 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 1782 GEPOL Volume 1162.5340 GEPOL Surface-area 869.9157 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01661526 783.29809238 -1641.31470764 -2750.65372681 1109.33901917 -0.07231260 -1710.73859414 852.72197888 2.00620910 50.999968893678 50.999968893678 101.999937787357 -54.244287289652 -4.632853275087 -58.877140564740 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 -681.4877 -681.3370 -681.3272 -531.3559 -530.5868 -530.5442 -530.5161 -530.4910 -530.2027 -530.1758 -191.7764 -35.3488 -34.0596 -34.0027 -31.8453 -30.7320 -30.5987 -30.4178 -30.2461 -29.9556 -29.8582 -17.2259 -17.1371 -16.9610 -16.3560 -16.2384 -16.2028 -16.1418 -15.9754 -15.7142 -14.9899 -14.8417 -13.5882 -13.1205 -13.0762 -12.8833 -12.6487 -12.4845 -12.4172 -12.2197 -11.9592 -11.7954 -11.7039 -11.2990 -11.0446 -10.5877 -10.3574 -10.3463 -10.3341 -10.0984 -10.0418 3.0097 3.5986 4.3997 4.6000 4.8391 5.1834 6.0709 6.3903 6.8380 7.6631 7.9439 8.2416 8.8114 9.0363 9.7449 9.9140 10.5109 10.9407 12.7527 13.3275 13.8542 15.4465 21.1103 21.6593 22.4273 23.1961 23.5138 23.6051 24.0912 24.4659 24.7891 25.2577 25.4740 25.9005 26.1397 26.4197 26.7908 27.0563 27.5718 27.9807 28.1206 28.3089 28.6784 29.1398 30.0657 30.5575 30.9287 31.3135 31.3458 31.8335 32.0015 32.2190 32.3796 32.5603 32.7336 33.1276 33.2120 33.4368 33.8278 34.0223 34.2375 35.0975 35.3405 35.6579 36.2302 36.5941 37.1425 37.6091 37.7318 38.7117 39.9405 40.2779 40.8965 42.4050 44.9260 46.3175 46.5632 46.9361 47.0215 47.5655 47.6871 47.8538 47.8795 48.0149 48.1156 48.2472 48.3472 48.3748 48.4457 48.6303 48.7073 48.9851 49.1577 49.2256 49.3289 49.4721 49.8573 49.8936 50.0075 51.2241 51.5711 52.0803 53.0581 53.0848 53.5379 54.1521 55.1162 56.8205 62.6383 65.5342 66.1629 66.5113 66.7659 67.8279 68.2534 68.7723 68.8839 71.0615 72.7628 73.0769 73.4433 74.0368 74.4688 75.0764 75.7633 78.7103 79.2577 84.1839 87.4801 88.9875 89.2371 270.6599 687.4430 689.0848 692.0095 692.9212 695.4522 696.0357 698.5602 890.6560 891.2822 899.0783 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 -0.912824 0.508025 0.504543 0.476680 -0.886291 0.470692 -0.768765 0.520607 0.473953 0.482062 -0.902308 0.478468 -0.880718 0.470641 0.474200 -0.907987 0.476982 0.468425 -0.908191 0.464779 0.464009 0.688937 -0.419767 -0.421483 -0.414669 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 8.9128 0.4920 0.4955 0.5233 8.8863 0.5293 8.7688 0.4794 0.5260 0.5179 8.9023 0.5215 8.8807 0.5294 0.5258 8.9080 0.5230 0.5316 8.9082 0.5352 0.5360 4.3111 9.4198 9.4215 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 -0.9128 0.5080 0.5045 0.4767 -0.8863 0.4707 -0.7688 0.5206 0.4740 0.4821 -0.9023 0.4785 -0.8807 0.4706 0.4742 -0.9080 0.4770 0.4684 -0.9082 0.4648 0.4640 0.6889 -0.4198 -0.4215 -0.4147 1.6725 0.7670 0.7713 0.7578 1.6731 0.7639 1.8767 0.7543 0.7871 0.7475 1.6684 0.7968 1.6687 0.7633 0.7740 1.6602 0.7990 0.7701 1.6418 0.8087 0.7686 3.6859 0.9702 0.9866 0.9801 1.6725 0.7670 0.7713 0.7578 1.6731 0.7639 1.8767 0.7543 0.7871 0.7475 1.6684 0.7968 1.6687 0.7633 0.7740 1.6602 0.7990 0.7701 1.6418 0.8087 0.7686 3.6859 0.9702 0.9866 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5191 0.5324 0.5487 0.2459 0.2392 0.7578 0.7634 0.7079 0.1665 0.1993 0.7391 0.9011 0.6295 0.7650 0.7350 0.1422 0.6223 0.7586 0.1762 0.6659 0.7698 0.9088 0.8741 0.9202 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009154996 -857.946127012379 12.07747 -11.51737 0.56010 5.75781 -5.11037 0.64744 -8.95225 8.13823 -0.81403 1.18133 3.00270 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:.7473,1.9823,-.6797;1.1142,2.3273,.2331;1.3924,1.2566,-1.0407;1.1207,3.5488,1.7997;1.0797,.8083,3.2282;1.6032,.0586,2.9251;-1.382,.628,-.2947;-.1312,1.4965,-.5034;.1789,.5855,2.9575;-2.17,1.1741,-.2014;1.6419,2.7909,1.5127;1.458,2.0781,2.1749;-.865,-2.9043,-2.1986;-1.6472,-2.9536,-2.7572;-1.1909,-2.5504,-1.3653;2.2401,.1405,-1.5357;1.7171,-.3209,-2.2444;2.2527,-.4859,-.8022;.8226,-1.0944,-3.4117;.2179,-1.725,-2.9657;1.4572,-1.6493,-3.8761;-1.3163,-.4394,.6902;-.0613,-1.0501,.5842;-1.4776,.0561,2.0096;-2.3137,-1.4028,.4715; 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 783.2595284318 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 2.068e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7473,1.9823,-.6797;1.1142,2.3273,.2331;1.3924,1.2566,-1.0407;1.1207,3.5488,1.7997;1.0797,.8083,3.2282;1.6032,.0586,2.9251;-1.382,.628,-.2947;-.1312,1.4965,-.5034;.1789,.5855,2.9575;-2.17,1.1741,-.2014;1.6419,2.7909,1.5127;1.458,2.0781,2.1749;-.865,-2.9043,-2.1986;-1.6472,-2.9536,-2.7572;-1.1909,-2.5504,-1.3653;2.2401,.1405,-1.5357;1.7171,-.3209,-2.2444;2.2527,-.4859,-.8022;.8226,-1.0944,-3.4117;.2179,-1.725,-2.9657;1.4572,-1.6493,-3.8761;-1.3163,-.4394,.6902;-.0613,-1.0501,.5842;-1.4776,.0561,2.0096;-2.3137,-1.4028,.4715; 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 1783 GEPOL Volume 1162.8544 GEPOL Surface-area 870.6613 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01672632 783.25952843 -1641.27625475 -2750.58942098 1109.31316623 -0.07234353 -1710.73908869 852.72236237 2.00620878 50.999965524413 50.999965524413 101.999931048825 -54.244325421547 -4.632964121556 -58.877289543103 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 -681.4911 -681.3426 -681.3242 -531.3505 -530.5939 -530.5458 -530.5118 -530.4779 -530.2110 -530.1731 -191.7758 -35.3507 -34.0673 -33.9989 -31.8440 -30.7260 -30.5973 -30.4140 -30.2377 -29.9556 -29.8586 -17.2293 -17.1388 -16.9621 -16.3383 -16.2354 -16.2085 -16.1324 -15.9758 -15.7133 -14.9936 -14.8425 -13.5924 -13.1222 -13.0784 -12.8833 -12.6466 -12.4861 -12.4142 -12.2185 -11.9590 -11.7974 -11.7048 -11.3008 -11.0420 -10.5834 -10.3551 -10.3416 -10.3309 -10.1020 -10.0409 3.0128 3.5970 4.3998 4.6006 4.8344 5.1826 6.0631 6.3947 6.8377 7.6590 7.9450 8.2480 8.8123 9.0665 9.7464 9.9486 10.5309 10.9211 12.7635 13.3283 13.8594 15.4451 21.1044 21.6534 22.4420 23.1936 23.5073 23.5830 24.0820 24.4533 24.7799 25.2481 25.4706 25.9009 26.1449 26.4203 26.7853 27.0550 27.5668 27.9935 28.1432 28.2998 28.6803 29.1468 30.0701 30.5769 30.9099 31.3499 31.3591 31.8164 32.0261 32.2363 32.3977 32.5602 32.7469 33.1230 33.2140 33.4418 33.8202 34.0121 34.2257 35.0770 35.3298 35.6381 36.2127 36.5948 37.1126 37.5525 37.6919 38.7025 39.9362 40.3009 40.9222 42.4210 44.9370 46.2975 46.5720 46.9466 47.0294 47.5631 47.7042 47.8536 47.8827 48.0158 48.1256 48.2519 48.3417 48.3775 48.4426 48.6359 48.7246 48.9855 49.1526 49.2213 49.3226 49.4678 49.8312 49.8934 50.0264 51.2265 51.5851 52.0782 53.0764 53.0907 53.5343 54.1574 55.0968 56.8307 62.6436 65.5108 66.1706 66.5676 66.7842 67.8060 68.2783 68.7379 68.9222 71.0530 72.7314 73.1135 73.4453 74.0598 74.5094 75.0775 75.8337 78.7458 79.3452 84.1936 87.4893 89.0131 89.2033 270.6626 687.4356 689.1296 692.0314 692.9426 695.4727 696.0565 698.5719 890.6730 891.2607 899.0762 -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 -0.912870 0.507825 0.504721 0.476538 -0.886863 0.470638 -0.768456 0.520538 0.474358 0.482126 -0.902646 0.478304 -0.880492 0.470742 0.474225 -0.908286 0.477355 0.468646 -0.908215 0.464913 0.463974 0.688817 -0.418927 -0.421415 -0.415549 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 8.9129 0.4922 0.4953 0.5235 8.8869 0.5294 8.7685 0.4795 0.5256 0.5179 8.9026 0.5217 8.8805 0.5293 0.5258 8.9083 0.5226 0.5314 8.9082 0.5351 0.5360 4.3112 9.4189 9.4214 9.4155 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 -0.9129 0.5078 0.5047 0.4765 -0.8869 0.4706 -0.7685 0.5205 0.4744 0.4821 -0.9026 0.4783 -0.8805 0.4707 0.4742 -0.9083 0.4774 0.4686 -0.9082 0.4649 0.4640 0.6888 -0.4189 -0.4214 -0.4155 1.6723 0.7674 0.7709 0.7579 1.6726 0.7640 1.8770 0.7543 0.7871 0.7474 1.6679 0.7970 1.6693 0.7631 0.7740 1.6595 0.7986 0.7695 1.6418 0.8086 0.7686 3.6860 0.9712 0.9869 0.9790 1.6723 0.7674 0.7709 0.7579 1.6726 0.7640 1.8770 0.7543 0.7871 0.7474 1.6679 0.7970 1.6693 0.7631 0.7740 1.6595 0.7986 0.7695 1.6418 0.8086 0.7686 3.6860 0.9712 0.9869 0.9790 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5200 0.5318 0.5484 0.2455 0.2394 0.7579 0.7634 0.7066 0.1668 0.1995 0.7390 0.9013 0.6294 0.7649 0.7352 0.1428 0.6214 0.7589 0.1767 0.6654 0.7699 0.9107 0.8732 0.9191 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009151980 -857.946226733101 12.11749 -11.54841 0.56908 5.74290 -5.11087 0.63203 -9.02351 8.18033 -0.84318 1.19761 3.04409 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:.7429,1.9785,-.6798;1.1138,2.319,.2305;1.3839,1.2497,-1.0434;1.1226,3.5463,1.7931;1.0669,.8063,3.2186;1.6076,.0667,2.9172;-1.3836,.6298,-.2806;-.1389,1.4969,-.5004;.1729,.5691,2.9365;-2.175,1.1725,-.1971;1.6462,2.787,1.51;1.4523,2.0765,2.1725;-.8595,-2.8947,-2.1992;-1.6389,-2.9216,-2.7649;-1.1864,-2.5489,-1.3623;2.2393,.1451,-1.54;1.721,-.3265,-2.2466;2.2831,-.4851,-.8112;.8329,-1.0992,-3.4116;.2252,-1.7254,-2.9635;1.4537,-1.6628,-3.8853;-1.3208,-.4364,.7054;-.0668,-1.0461,.607;-1.4891,.0612,2.023;-2.3167,-1.4027,.4814; 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 783.3259013611 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 2.069e-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 0.048 sec Total time needed 0.061 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:.7429,1.9785,-.6798;1.1138,2.319,.2305;1.3839,1.2497,-1.0434;1.1226,3.5463,1.7931;1.0669,.8063,3.2186;1.6076,.0667,2.9172;-1.3836,.6298,-.2806;-.1389,1.4969,-.5004;.1729,.5691,2.9365;-2.175,1.1725,-.1971;1.6462,2.787,1.51;1.4523,2.0765,2.1725;-.8595,-2.8947,-2.1992;-1.6389,-2.9216,-2.7649;-1.1864,-2.5489,-1.3623;2.2393,.1451,-1.54;1.721,-.3265,-2.2466;2.2831,-.4851,-.8112;.8329,-1.0992,-3.4116;.2252,-1.7254,-2.9635;1.4537,-1.6628,-3.8853;-1.3208,-.4364,.7054;-.0668,-1.0461,.607;-1.4891,.0612,2.023;-2.3167,-1.4027,.4814; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1779 GEPOL Volume 1163.0083 GEPOL Surface-area 871.4615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01688170 783.32590136 -1641.34278306 -2750.73142268 1109.38863962 -0.07241183 -1710.73779763 852.72091592 2.00621067 50.999973776281 50.999973776281 101.999947552562 -54.244135495550 -4.633183410814 -58.877318906364 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 -681.5036 -681.3486 -681.3165 -531.3413 -530.5888 -530.5437 -530.5213 -530.4740 -530.2130 -530.1771 -191.7795 -35.3565 -34.0822 -33.9921 -31.8387 -30.7152 -30.5988 -30.4089 -30.2231 -29.9551 -29.8600 -17.2302 -17.1425 -16.9660 -16.3110 -16.2324 -16.2138 -16.1272 -15.9689 -15.7138 -14.9990 -14.8456 -13.5972 -13.1273 -13.0814 -12.8859 -12.6461 -12.4902 -12.4070 -12.2151 -11.9609 -11.7998 -11.7073 -11.3042 -11.0416 -10.5743 -10.3503 -10.3433 -10.3252 -10.1038 -10.0439 3.0165 3.5984 4.3923 4.6031 4.8344 5.1797 6.0473 6.4092 6.8374 7.6550 7.9512 8.2567 8.8263 9.1133 9.7470 9.9997 10.5588 10.8998 12.7728 13.3275 13.8719 15.4451 21.1128 21.6489 22.4654 23.1993 23.4805 23.5522 24.0813 24.4441 24.7527 25.2364 25.4650 25.8970 26.1519 26.4148 26.7764 27.0510 27.5633 28.0047 28.1619 28.2992 28.6966 29.1581 30.0816 30.6099 30.8849 31.3558 31.4299 31.8015 32.0627 32.2638 32.4272 32.5540 32.7828 33.1282 33.2229 33.4691 33.8031 33.9798 34.2135 35.0628 35.3197 35.5980 36.1915 36.5980 37.0263 37.4639 37.6920 38.6894 39.9132 40.3349 40.9422 42.4237 44.9346 46.2795 46.5858 46.9657 47.0448 47.5645 47.7308 47.8459 47.8856 48.0211 48.1421 48.2513 48.3329 48.3795 48.4477 48.6477 48.7533 48.9838 49.1376 49.2244 49.3163 49.4602 49.7877 49.9140 50.0715 51.2304 51.5907 52.0913 53.0690 53.1227 53.5285 54.1656 55.0709 56.8449 62.6458 65.4656 66.1718 66.6516 66.8483 67.7674 68.3202 68.7306 68.9769 71.0585 72.6854 73.1842 73.4807 74.1209 74.5708 75.0988 75.8922 78.7848 79.4346 84.2104 87.4845 89.0321 89.1796 270.6579 687.4269 689.2201 692.0707 692.9873 695.5251 696.0817 698.5995 890.6934 891.2405 899.0744 -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 -0.913103 0.507246 0.505075 0.476062 -0.888200 0.470422 -0.768192 0.520634 0.475276 0.482400 -0.903066 0.478018 -0.879929 0.470943 0.474443 -0.908875 0.478005 0.469066 -0.908496 0.465241 0.463881 0.689015 -0.417591 -0.421359 -0.416916 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 8.9131 0.4928 0.4949 0.5239 8.8882 0.5296 8.7682 0.4794 0.5247 0.5176 8.9031 0.5220 8.8799 0.5291 0.5256 8.9089 0.5220 0.5309 8.9085 0.5348 0.5361 4.3110 9.4176 9.4214 9.4169 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 -0.9131 0.5072 0.5051 0.4761 -0.8882 0.4704 -0.7682 0.5206 0.4753 0.4824 -0.9031 0.4780 -0.8799 0.4709 0.4744 -0.9089 0.4780 0.4691 -0.9085 0.4652 0.4639 0.6890 -0.4176 -0.4214 -0.4169 1.6718 0.7683 0.7704 0.7583 1.6713 0.7642 1.8773 0.7539 0.7871 0.7472 1.6672 0.7971 1.6705 0.7629 0.7736 1.6585 0.7979 0.7686 1.6417 0.8083 0.7688 3.6858 0.9728 0.9874 0.9771 1.6718 0.7683 0.7704 0.7583 1.6713 0.7642 1.8773 0.7539 0.7871 0.7472 1.6672 0.7971 1.6705 0.7629 0.7736 1.6585 0.7979 0.7686 1.6417 0.8083 0.7688 3.6858 0.9728 0.9874 0.9771 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5217 0.5306 0.5477 0.2447 0.2398 0.7584 0.7635 0.7035 0.1673 0.2001 0.7387 0.9014 0.6291 0.7646 0.7355 0.1440 0.6197 0.7593 0.1775 0.6640 0.7702 0.9134 0.8709 0.9177 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009152143 -857.946290366012 12.18159 -11.59168 0.58990 5.70816 -5.10882 0.59935 -9.17953 8.26629 -0.91324 1.24146 3.15553 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:.7383,1.9716,-.6821;1.1138,2.3209,.2219;1.381,1.2414,-1.0424;1.1232,3.5436,1.7899;1.0557,.8042,3.2101;1.6056,.0704,2.9121;-1.3866,.6298,-.2695;-.1416,1.4892,-.4917;.1655,.5596,2.9209;-2.1798,1.1707,-.1913;1.6472,2.7845,1.5076;1.447,2.0733,2.1681;-.8578,-2.8846,-2.2006;-1.6355,-2.895,-2.7692;-1.183,-2.5416,-1.362;2.2402,.1485,-1.5472;1.7244,-.3286,-2.2526;2.3029,-.483,-.821;.8417,-1.1046,-3.4134;.2337,-1.7279,-2.9608;1.4571,-1.6724,-3.8887;-1.3232,-.4347,.7181;-.0694,-1.0432,.6218;-1.4926,.0648,2.0351;-2.3193,-1.4021,.4957; 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 783.4638636736 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 2.054e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7383,1.9716,-.6821;1.1138,2.3209,.2219;1.381,1.2414,-1.0424;1.1232,3.5436,1.7899;1.0557,.8042,3.2101;1.6056,.0704,2.9121;-1.3866,.6298,-.2695;-.1416,1.4892,-.4917;.1655,.5596,2.9209;-2.1798,1.1707,-.1913;1.6472,2.7845,1.5076;1.447,2.0733,2.1681;-.8578,-2.8846,-2.2006;-1.6355,-2.895,-2.7692;-1.183,-2.5416,-1.362;2.2402,.1485,-1.5472;1.7244,-.3286,-2.2526;2.3029,-.483,-.821;.8417,-1.1046,-3.4134;.2337,-1.7279,-2.9608;1.4571,-1.6724,-3.8887;-1.3232,-.4347,.7181;-.0694,-1.0432,.6218;-1.4926,.0648,2.0351;-2.3193,-1.4021,.4957; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1776 GEPOL Volume 1162.5721 GEPOL Surface-area 871.5015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01703538 783.46386367 -1641.48089905 -2750.99325011 1109.51235106 -0.07239520 -1710.73880533 852.72176995 2.00620984 50.999977639337 50.999977639337 101.999955278674 -54.244490520667 -4.633438271689 -58.877928792356 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 -681.5179 -681.3570 -681.3118 -531.3372 -530.5722 -530.5312 -530.5243 -530.4727 -530.2121 -530.1842 -191.7851 -35.3645 -34.0953 -33.9917 -31.8319 -30.7076 -30.6043 -30.4101 -30.2124 -29.9571 -29.8623 -17.2274 -17.1426 -16.9737 -16.2978 -16.2360 -16.2224 -16.1319 -15.9692 -15.7163 -15.0044 -14.8505 -13.5991 -13.1333 -13.0850 -12.8897 -12.6463 -12.4953 -12.4012 -12.2076 -11.9615 -11.8017 -11.7125 -11.3095 -11.0453 -10.5640 -10.3473 -10.3465 -10.3177 -10.1049 -10.0497 3.0212 3.6057 4.3879 4.6087 4.8432 5.1827 6.0388 6.4329 6.8370 7.6627 7.9540 8.2665 8.8403 9.1467 9.7623 10.0289 10.5579 10.9211 12.7668 13.3204 13.8904 15.4531 21.1241 21.6491 22.4713 23.2000 23.4624 23.5396 24.0617 24.4404 24.7373 25.2304 25.4613 25.8908 26.1536 26.4160 26.7765 27.0527 27.5557 28.0060 28.1710 28.3052 28.7037 29.1608 30.0915 30.6222 30.8787 31.3566 31.4633 31.8047 32.0888 32.2728 32.4498 32.5479 32.8201 33.1582 33.2310 33.4756 33.7957 33.9633 34.2107 35.0647 35.3187 35.5756 36.1858 36.5963 36.9608 37.4223 37.7166 38.6879 39.8773 40.3755 40.9570 42.4231 44.9200 46.2862 46.5939 46.9685 47.0556 47.5572 47.7442 47.8369 47.8944 48.0268 48.1518 48.2528 48.3266 48.3799 48.4514 48.6518 48.7671 48.9789 49.1294 49.2265 49.3115 49.4485 49.7592 49.9122 50.1102 51.2277 51.5949 52.0934 53.0685 53.1552 53.5463 54.1809 55.0648 56.8487 62.6416 65.4496 66.1671 66.6752 66.9801 67.7518 68.3594 68.7532 69.0258 71.0915 72.6767 73.2766 73.5279 74.1461 74.6168 75.1379 75.9591 78.8086 79.4605 84.2151 87.4772 89.0254 89.1881 270.6463 687.4300 689.3102 692.1089 693.0243 695.5632 696.1144 698.6245 890.6950 891.2442 899.0862 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 -0.913678 0.506729 0.505260 0.475535 -0.889500 0.470134 -0.768274 0.521189 0.476068 0.482717 -0.903319 0.477601 -0.879413 0.471085 0.474768 -0.909164 0.478471 0.469366 -0.908788 0.465543 0.463844 0.689535 -0.416951 -0.421445 -0.417314 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 8.9137 0.4933 0.4947 0.5245 8.8895 0.5299 8.7683 0.4788 0.5239 0.5173 8.9033 0.5224 8.8794 0.5289 0.5252 8.9092 0.5215 0.5306 8.9088 0.5345 0.5362 4.3105 9.4170 9.4214 9.4173 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 -0.9137 0.5067 0.5053 0.4755 -0.8895 0.4701 -0.7683 0.5212 0.4761 0.4827 -0.9033 0.4776 -0.8794 0.4711 0.4748 -0.9092 0.4785 0.4694 -0.9088 0.4655 0.4638 0.6895 -0.4170 -0.4214 -0.4173 1.6710 0.7692 0.7699 0.7588 1.6700 0.7645 1.8773 0.7531 0.7871 0.7470 1.6667 0.7975 1.6716 0.7627 0.7730 1.6579 0.7974 0.7680 1.6415 0.8080 0.7688 3.6853 0.9737 0.9879 0.9765 1.6710 0.7692 0.7699 0.7588 1.6700 0.7645 1.8773 0.7531 0.7871 0.7470 1.6667 0.7975 1.6716 0.7627 0.7730 1.6579 0.7974 0.7680 1.6415 0.8080 0.7688 3.6853 0.9737 0.9879 0.9765 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5237 0.5292 0.5462 0.2437 0.2406 0.7589 0.7637 0.7005 0.1677 0.2006 0.7384 0.9011 0.6291 0.7644 0.7357 0.1450 0.6183 0.7594 0.1784 0.6627 0.7702 0.9146 0.8685 0.9180 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009155803 -857.946302149769 12.22180 -11.61446 0.60734 5.69026 -5.11074 0.57952 -9.30057 8.34493 -0.95564 1.27199 3.23314 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:.7313,1.9593,-.6849;1.1079,2.3066,.2173;1.3757,1.2294,-1.048;1.1249,3.541,1.7823;1.0381,.802,3.198;1.5987,.0748,2.9068;-1.3922,.6289,-.2508;-.1499,1.4781,-.4921;.1527,.5492,2.899;-2.1875,1.1674,-.1783;1.6491,2.7814,1.5038;1.4408,2.0708,2.163;-.8576,-2.8665,-2.2041;-1.6341,-2.8512,-2.774;-1.1763,-2.526,-1.3622;2.244,.1549,-1.5596;1.7335,-.3319,-2.2634;2.3329,-.477,-.8366;.8584,-1.1133,-3.4166;.2458,-1.7299,-2.9588;1.4679,-1.688,-3.8903;-1.3262,-.4334,.7387;-.0725,-1.04,.6414;-1.4931,.0689,2.0557;-2.3238,-1.401,.5222; 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 783.6550741181 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 2.041e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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:.7313,1.9593,-.6849;1.1079,2.3066,.2173;1.3757,1.2294,-1.048;1.1249,3.541,1.7823;1.0381,.802,3.198;1.5987,.0748,2.9068;-1.3922,.6289,-.2508;-.1499,1.4781,-.4921;.1527,.5492,2.899;-2.1875,1.1674,-.1783;1.6491,2.7814,1.5038;1.4408,2.0708,2.163;-.8576,-2.8665,-2.2041;-1.6341,-2.8512,-2.774;-1.1763,-2.526,-1.3622;2.244,.1549,-1.5596;1.7335,-.3319,-2.2634;2.3329,-.477,-.8366;.8584,-1.1133,-3.4166;.2458,-1.7299,-2.9588;1.4679,-1.688,-3.8903;-1.3262,-.4334,.7387;-.0725,-1.04,.6414;-1.4931,.0689,2.0557;-2.3238,-1.401,.5222; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1776 GEPOL Volume 1161.5518 GEPOL Surface-area 871.4337 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01723875 783.65507412 -1641.67231287 -2751.34820323 1109.67589037 -0.07229892 -1710.74350528 852.72626653 2.00620477 50.999984800842 50.999984800842 101.999969601684 -54.245397437230 -4.633858255622 -58.879255692851 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 -681.5386 -681.3691 -681.3117 -531.3293 -530.5531 -530.5332 -530.5083 -530.4729 -530.2109 -530.1916 -191.7964 -35.3781 -34.1135 -33.9980 -31.8216 -30.6978 -30.6127 -30.4142 -30.1982 -29.9588 -29.8635 -17.2302 -17.1395 -16.9850 -16.2926 -16.2436 -16.2338 -16.1430 -15.9728 -15.7201 -15.0145 -14.8582 -13.5971 -13.1443 -13.0914 -12.8931 -12.6477 -12.5024 -12.3949 -12.1957 -11.9600 -11.8051 -11.7192 -11.3196 -11.0501 -10.5572 -10.3538 -10.3417 -10.3048 -10.1065 -10.0543 3.0286 3.6185 4.3807 4.6181 4.8599 5.1878 6.0261 6.4778 6.8374 7.6714 7.9556 8.2775 8.8627 9.1928 9.7703 10.0885 10.5687 10.9339 12.7651 13.3116 13.9081 15.4594 21.1472 21.6458 22.4969 23.2064 23.4351 23.5223 24.0531 24.4345 24.7033 25.2244 25.4536 25.8832 26.1501 26.4135 26.7801 27.0461 27.5507 28.0052 28.1694 28.3194 28.7155 29.1692 30.1172 30.6304 30.8755 31.3570 31.5075 31.8057 32.1124 32.2840 32.4791 32.5439 32.8798 33.2092 33.2686 33.4885 33.7974 33.9508 34.2225 35.0684 35.3128 35.5267 36.1801 36.5918 36.8516 37.3855 37.7736 38.6893 39.8243 40.4018 40.9858 42.4097 44.9069 46.2949 46.5985 46.9827 47.0548 47.5551 47.7590 47.8229 47.9051 48.0352 48.1651 48.2505 48.3191 48.3787 48.4604 48.6544 48.7880 48.9710 49.1178 49.2238 49.3117 49.4442 49.7186 49.9413 50.1763 51.2268 51.5844 52.1192 53.0537 53.1842 53.5450 54.2046 55.0593 56.8654 62.6327 65.4324 66.1611 66.6642 67.2271 67.7550 68.4071 68.7827 69.0803 71.1208 72.6677 73.3897 73.6929 74.2261 74.6716 75.1888 76.0500 78.8365 79.5036 84.2357 87.4638 88.9999 89.2043 270.6402 687.4358 689.4514 692.1787 693.0777 695.6168 696.1621 698.6531 890.6884 891.2497 899.0924 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 -0.914216 0.505860 0.505654 0.474881 -0.891869 0.469619 -0.768297 0.521623 0.477318 0.483071 -0.903772 0.477194 -0.878802 0.471358 0.475439 -0.909577 0.479173 0.469784 -0.909252 0.465982 0.463903 0.690306 -0.416386 -0.421803 -0.417192 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 8.9142 0.4941 0.4943 0.5251 8.8919 0.5304 8.7683 0.4784 0.5227 0.5169 8.9038 0.5228 8.8788 0.5286 0.5246 8.9096 0.5208 0.5302 8.9093 0.5340 0.5361 4.3097 9.4164 9.4218 9.4172 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 -0.9142 0.5059 0.5057 0.4749 -0.8919 0.4696 -0.7683 0.5216 0.4773 0.4831 -0.9038 0.4772 -0.8788 0.4714 0.4754 -0.9096 0.4792 0.4698 -0.9093 0.4660 0.4639 0.6903 -0.4164 -0.4218 -0.4172 1.6701 0.7705 0.7691 0.7593 1.6675 0.7650 1.8773 0.7524 0.7872 0.7467 1.6658 0.7978 1.6731 0.7624 0.7720 1.6573 0.7967 0.7672 1.6412 0.8076 0.7688 3.6842 0.9744 0.9883 0.9766 1.6701 0.7705 0.7691 0.7593 1.6675 0.7650 1.8773 0.7524 0.7872 0.7467 1.6658 0.7978 1.6731 0.7624 0.7720 1.6573 0.7967 0.7672 1.6412 0.8076 0.7688 3.6842 0.9744 0.9883 0.9766 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5262 0.5268 0.5451 0.2424 0.2421 0.7595 0.7641 0.6955 0.1682 0.2011 0.7380 0.9009 0.6290 0.7641 0.7359 0.1465 0.6161 0.7596 0.1798 0.6608 0.7702 0.9156 0.8639 0.9194 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009161429 -857.946285971578 12.26343 -11.64526 0.61817 5.66835 -5.12402 0.54433 -9.49849 8.46947 -1.02902 1.31807 3.35028 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:.7269,1.9513,-.6875;1.1059,2.3017,.2119;1.374,1.2251,-1.0559;1.1268,3.541,1.7774;1.0331,.8021,3.1961;1.5916,.0732,2.908;-1.3964,.6257,-.2434;-.1518,1.4677,-.4898;.1469,.5517,2.898;-2.1904,1.1656,-.1696;1.6482,2.7792,1.5011;1.4369,2.0697,2.1602;-.861,-2.8558,-2.2073;-1.64,-2.8325,-2.772;-1.1715,-2.5139,-1.363;2.2493,.1595,-1.5674;1.7409,-.3317,-2.2701;2.3459,-.4711,-.845;.8674,-1.1173,-3.4188;.2517,-1.731,-2.9606;1.4795,-1.693,-3.8871;-1.3293,-.4359,.7467;-.0767,-1.0446,.6449;-1.4894,.0683,2.0648;-2.3297,-1.4003,.5365; 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 783.5421972970 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 2.028e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7269,1.9513,-.6875;1.1059,2.3017,.2119;1.374,1.2251,-1.0559;1.1268,3.541,1.7774;1.0331,.8021,3.1961;1.5916,.0732,2.908;-1.3964,.6257,-.2434;-.1518,1.4677,-.4898;.1469,.5517,2.898;-2.1904,1.1656,-.1696;1.6482,2.7792,1.5011;1.4369,2.0697,2.1602;-.861,-2.8558,-2.2073;-1.64,-2.8325,-2.772;-1.1715,-2.5139,-1.363;2.2493,.1595,-1.5674;1.7409,-.3317,-2.2701;2.3459,-.4711,-.845;.8674,-1.1173,-3.4188;.2517,-1.731,-2.9606;1.4795,-1.693,-3.8871;-1.3293,-.4359,.7467;-.0767,-1.0446,.6449;-1.4894,.0683,2.0648;-2.3297,-1.4003,.5365; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1774 GEPOL Volume 1161.1204 GEPOL Surface-area 871.4647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01728118 783.54219730 -1641.55947847 -2751.11126977 1109.55179129 -0.07220489 -1710.75201365 852.73473248 2.00619483 50.999988384741 50.999988384741 101.999976769482 -54.246556938405 -4.634025245260 -58.880582183666 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 -681.5500 -681.3698 -681.3138 -531.3244 -530.5391 -530.5387 -530.5032 -530.4735 -530.2110 -530.1975 -191.7992 -35.3822 -34.1157 -34.0055 -31.8148 -30.6971 -30.6195 -30.4218 -30.1956 -29.9617 -29.8659 -17.2315 -17.1376 -16.9918 -16.2961 -16.2537 -16.2410 -16.1529 -15.9832 -15.7225 -15.0184 -14.8602 -13.5932 -13.1490 -13.0944 -12.8949 -12.6482 -12.5039 -12.3895 -12.1918 -11.9569 -11.8056 -11.7213 -11.3229 -11.0545 -10.5530 -10.3594 -10.3416 -10.3021 -10.1084 -10.0575 3.0316 3.6251 4.3769 4.6231 4.8673 5.1902 6.0258 6.4964 6.8366 7.6802 7.9514 8.2792 8.8717 9.2045 9.7845 10.0978 10.5658 10.9654 12.7622 13.3014 13.9184 15.4690 21.1710 21.6494 22.4972 23.2106 23.4318 23.5142 24.0421 24.4363 24.6903 25.2233 25.4483 25.8784 26.1443 26.4119 26.7844 27.0416 27.5457 28.0011 28.1588 28.3244 28.7140 29.1796 30.1216 30.6307 30.8842 31.3620 31.5130 31.8091 32.1063 32.2852 32.4753 32.5435 32.8922 33.2276 33.2921 33.4900 33.8064 33.9474 34.2371 35.0694 35.3081 35.5143 36.1718 36.5888 36.8245 37.3886 37.7874 38.6806 39.7970 40.4057 40.9927 42.4004 44.8986 46.3054 46.6003 46.9860 47.0526 47.5510 47.7545 47.8181 47.9135 48.0354 48.1664 48.2474 48.3179 48.3754 48.4633 48.6500 48.7863 48.9687 49.1179 49.2240 49.3100 49.4430 49.7104 49.9588 50.1935 51.2266 51.5771 52.1166 53.0485 53.1991 53.5493 54.2074 55.0702 56.8755 62.6311 65.4439 66.1575 66.6544 67.2987 67.7815 68.4276 68.8049 69.1016 71.1397 72.6811 73.4143 73.7932 74.2619 74.6887 75.2197 76.0764 78.8393 79.5050 84.2450 87.4618 88.9879 89.2132 270.6422 687.4438 689.4870 692.2007 693.0935 695.6227 696.1783 698.6562 890.6763 891.2662 899.1057 -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 -0.914604 0.505595 0.505848 0.474604 -0.892780 0.469506 -0.768508 0.522009 0.477610 0.483198 -0.903889 0.477055 -0.878793 0.471459 0.475861 -0.909506 0.479375 0.469930 -0.909442 0.466171 0.463997 0.690630 -0.416759 -0.422375 -0.416194 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 8.9146 0.4944 0.4942 0.5254 8.8928 0.5305 8.7685 0.4780 0.5224 0.5168 8.9039 0.5229 8.8788 0.5285 0.5241 8.9095 0.5206 0.5301 8.9094 0.5338 0.5360 4.3094 9.4168 9.4224 9.4162 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 -0.9146 0.5056 0.5058 0.4746 -0.8928 0.4695 -0.7685 0.5220 0.4776 0.4832 -0.9039 0.4771 -0.8788 0.4715 0.4759 -0.9095 0.4794 0.4699 -0.9094 0.4662 0.4640 0.6906 -0.4168 -0.4224 -0.4162 1.6695 0.7710 0.7688 0.7596 1.6664 0.7651 1.8771 0.7520 0.7874 0.7466 1.6655 0.7980 1.6733 0.7623 0.7714 1.6575 0.7965 0.7669 1.6411 0.8074 0.7687 3.6838 0.9738 0.9878 0.9779 1.6695 0.7710 0.7688 0.7596 1.6664 0.7651 1.8771 0.7520 0.7874 0.7466 1.6655 0.7980 1.6733 0.7623 0.7714 1.6575 0.7965 0.7669 1.6411 0.8074 0.7687 3.6838 0.9738 0.9878 0.9779 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5274 0.5256 0.5444 0.2417 0.2429 0.7598 0.7642 0.6940 0.1680 0.2011 0.7379 0.9007 0.6292 0.7640 0.7358 0.1468 0.6154 0.7597 0.1803 0.6603 0.7700 0.9150 0.8618 0.9216 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009158081 -857.946294469093 12.29432 -11.66643 0.62788 5.68961 -5.14716 0.54245 -9.56910 8.52063 -1.04846 1.33708 3.39858 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:.7269,1.9513,-.6875;1.1059,2.3017,.2119;1.374,1.2251,-1.0559;1.1268,3.541,1.7774;1.0331,.8021,3.1961;1.5916,.0732,2.908;-1.3964,.6257,-.2434;-.1518,1.4677,-.4898;.1469,.5517,2.898;-2.1904,1.1656,-.1696;1.6482,2.7792,1.5011;1.4369,2.0697,2.1602;-.861,-2.8558,-2.2073;-1.64,-2.8325,-2.772;-1.1715,-2.5139,-1.363;2.2493,.1595,-1.5674;1.7409,-.3317,-2.2701;2.3459,-.4711,-.845;.8674,-1.1173,-3.4188;.2517,-1.731,-2.9606;1.4795,-1.693,-3.8871;-1.3293,-.4359,.7467;-.0767,-1.0446,.6449;-1.4894,.0683,2.0648;-2.3297,-1.4003,.5365; 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 783.5421972970 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 2.028e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 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:.7269,1.9513,-.6875;1.1059,2.3017,.2119;1.374,1.2251,-1.0559;1.1268,3.541,1.7774;1.0331,.8021,3.1961;1.5916,.0732,2.908;-1.3964,.6257,-.2434;-.1518,1.4677,-.4898;.1469,.5517,2.898;-2.1904,1.1656,-.1696;1.6482,2.7792,1.5011;1.4369,2.0697,2.1602;-.861,-2.8558,-2.2073;-1.64,-2.8325,-2.772;-1.1715,-2.5139,-1.363;2.2493,.1595,-1.5674;1.7409,-.3317,-2.2701;2.3459,-.4711,-.845;.8674,-1.1173,-3.4188;.2517,-1.731,-2.9606;1.4795,-1.693,-3.8871;-1.3293,-.4359,.7467;-.0767,-1.0446,.6449;-1.4894,.0683,2.0648;-2.3297,-1.4003,.5365; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1774 GEPOL Volume 1161.1204 GEPOL Surface-area 871.4647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01724623 783.54219730 -1641.55944352 -2751.10931243 1109.54986891 -0.07220496 -1710.74966435 852.73241813 2.00619752 50.999988383684 50.999988383684 101.999976767367 -54.246493613301 -4.634023586198 -58.880517199499 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 -681.5465 -681.3713 -681.3135 -531.3266 -530.5400 -530.5329 -530.4961 -530.4733 -530.2098 -530.1949 -191.7990 -35.3819 -34.1152 -34.0056 -31.8155 -30.6955 -30.6177 -30.4206 -30.1939 -29.9611 -29.8654 -17.2314 -17.1376 -16.9925 -16.2949 -16.2524 -16.2405 -16.1512 -15.9830 -15.7216 -15.0181 -14.8600 -13.5930 -13.1477 -13.0936 -12.8940 -12.6477 -12.5039 -12.3893 -12.1906 -11.9561 -11.8050 -11.7212 -11.3227 -11.0537 -10.5531 -10.3575 -10.3407 -10.2999 -10.1078 -10.0569 3.0322 3.6259 4.3774 4.6236 4.8680 5.1905 6.0267 6.4974 6.8368 7.6806 7.9516 8.2794 8.8723 9.2047 9.7848 10.0983 10.5657 10.9656 12.7626 13.3016 13.9186 15.4693 21.1710 21.6493 22.4973 23.2113 23.4318 23.5149 24.0425 24.4367 24.6904 25.2240 25.4492 25.8789 26.1447 26.4131 26.7848 27.0422 27.5464 28.0014 28.1590 28.3256 28.7144 29.1799 30.1224 30.6312 30.8851 31.3632 31.5136 31.8102 32.1065 32.2856 32.4755 32.5437 32.8927 33.2278 33.2927 33.4905 33.8066 33.9476 34.2376 35.0694 35.3084 35.5143 36.1721 36.5888 36.8244 37.3887 37.7876 38.6809 39.7976 40.4059 40.9929 42.4012 44.8989 46.3056 46.6002 46.9859 47.0523 47.5523 47.7563 47.8194 47.9139 48.0356 48.1676 48.2476 48.3188 48.3762 48.4650 48.6504 48.7869 48.9694 49.1186 49.2243 49.3106 49.4434 49.7114 49.9587 50.1948 51.2269 51.5776 52.1172 53.0485 53.1994 53.5501 54.2082 55.0707 56.8759 62.6316 65.4455 66.1577 66.6548 67.3006 67.7823 68.4279 68.8056 69.1018 71.1400 72.6827 73.4147 73.7951 74.2624 74.6891 75.2203 76.0763 78.8390 79.5045 84.2454 87.4620 88.9878 89.2135 270.6424 687.4466 689.4902 692.2036 693.0955 695.6241 696.1798 698.6549 890.6770 891.2672 899.1060 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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