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:.7953,1.5374,1.2839;1.4299,.8244,1.6694;1.191,1.8766,.3892;1.8233,-.7627,2.825;.2387,.9504,-2.6488;-.6751,1.1665,-2.382;-1.3565,.366,.7116;-.0982,1.0622,1.0602;.3622,.0495,-2.3302;-1.7377,.8149,-.0696;2.3453,-.2537,2.1944;2.4615,-.858,1.4198;-2.329,1.4143,-1.6682;-2.9741,.7867,-2.0124;-2.765,2.2725,-1.704;1.7128,2.3444,-.9166;1.4562,3.2679,-1.0166;1.1842,1.852,-1.5977;2.5001,-1.816,.0112;1.5814,-1.7105,-.2731;2.5525,-2.7288,.3131;-1.2586,-1.0653,.5014;-2.4921,-1.6067,.1162;-.3191,-1.3791,-.5302;-.8193,-1.6592,1.6863; 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 806.6703109537 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.933e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7953,1.5374,1.2839;1.4299,.8244,1.6694;1.191,1.8766,.3892;1.8233,-.7627,2.825;.2387,.9504,-2.6488;-.6751,1.1665,-2.382;-1.3565,.366,.7116;-.0982,1.0622,1.0602;.3622,.0495,-2.3302;-1.7377,.8149,-.0696;2.3453,-.2537,2.1944;2.4615,-.858,1.4198;-2.329,1.4143,-1.6682;-2.9741,.7867,-2.0124;-2.765,2.2725,-1.704;1.7128,2.3444,-.9166;1.4562,3.2679,-1.0166;1.1842,1.852,-1.5977;2.5001,-1.816,.0112;1.5814,-1.7105,-.2731;2.5525,-2.7288,.3131;-1.2586,-1.0653,.5014;-2.4921,-1.6067,.1162;-.3191,-1.3791,-.5302;-.8193,-1.6592,1.6863; 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 1740 GEPOL Volume 1154.8569 GEPOL Surface-area 856.7310 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02374583 806.67031095 -1664.69405678 -2797.43941888 1132.74536210 -0.08364569 -1710.73424859 852.71050276 2.00623100 51.000085777685 51.000085777685 102.000171555371 -54.243107461407 -4.636213303973 -58.879320765380 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 -681.4902 -681.2602 -681.2083 -531.2832 -530.9101 -530.5152 -530.4917 -530.4913 -530.3025 -529.9290 -191.6832 -35.2729 -33.9983 -33.9355 -31.7694 -30.8702 -30.6595 -30.5168 -30.1796 -30.0263 -29.6496 -17.1450 -17.0620 -16.9196 -16.4888 -16.3115 -16.2423 -16.1662 -16.0270 -15.6077 -14.9171 -14.7475 -13.5999 -13.4843 -12.9626 -12.7475 -12.6858 -12.4370 -12.3502 -12.2198 -12.0407 -11.7176 -11.6354 -11.2392 -10.9831 -10.6493 -10.5042 -10.3277 -10.2768 -10.1594 -9.8783 2.8575 3.5580 4.3824 4.6255 5.3157 6.0171 6.1665 6.7889 7.0358 7.9012 7.9714 8.2002 8.5263 8.7549 9.2025 10.0567 10.3709 10.6716 12.7957 12.9980 13.9315 15.1144 21.2855 21.7982 22.3242 23.1337 23.4803 23.7901 24.2208 24.2977 24.8599 25.2772 25.6656 26.3477 26.4116 26.6290 26.6839 27.2071 27.6537 28.2073 28.3412 28.8322 29.0265 29.7848 30.1914 30.4423 30.7580 31.4042 31.6406 31.8677 32.1295 32.2341 32.4637 32.6252 32.7702 33.1303 33.3995 33.5379 34.1917 34.4614 34.6593 35.2654 35.5570 36.1277 36.3813 36.8685 37.2581 37.5649 37.9245 38.5807 39.2848 40.8316 41.5939 42.3456 45.0932 46.5181 46.6501 46.8909 47.0498 47.2977 47.8683 47.9071 47.9315 47.9946 48.0440 48.1772 48.2297 48.4742 48.5202 48.5614 48.6258 48.7867 48.9997 49.2589 49.3135 49.5876 49.8423 50.3733 50.7699 51.2994 52.4131 52.6294 53.2134 53.3001 53.9380 55.1410 55.5536 57.1061 62.8995 64.9122 66.2416 67.1039 67.3583 67.6940 68.7914 68.9342 69.3927 70.9496 72.7402 73.2718 73.4634 74.1169 74.7941 75.0574 75.6325 78.9572 79.5730 84.2439 87.4739 89.0559 89.3548 270.8087 687.4950 689.0245 691.1773 694.0483 695.5882 696.8025 698.8333 890.2521 891.3479 898.8205 -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 -0.918565 0.504680 0.502364 0.471835 -0.905107 0.468499 -0.805079 0.522294 0.460368 0.488347 -0.901965 0.474133 -0.849736 0.484898 0.486075 -0.905862 0.473419 0.475628 -0.889477 0.470308 0.470423 0.676688 -0.413015 -0.430363 -0.410790 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 8.9186 0.4953 0.4976 0.5282 8.9051 0.5315 8.8051 0.4777 0.5396 0.5117 8.9020 0.5259 8.8497 0.5151 0.5139 8.9059 0.5266 0.5244 8.8895 0.5297 0.5296 4.3233 9.4130 9.4304 9.4108 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 -0.9186 0.5047 0.5024 0.4718 -0.9051 0.4685 -0.8051 0.5223 0.4604 0.4883 -0.9020 0.4741 -0.8497 0.4849 0.4861 -0.9059 0.4734 0.4756 -0.8895 0.4703 0.4704 0.6767 -0.4130 -0.4304 -0.4108 1.6615 0.7727 0.7748 0.7643 1.6501 0.8001 1.8364 0.7515 0.7838 0.7733 1.6683 0.8008 1.7526 0.7494 0.7487 1.6613 0.7607 0.8004 1.6660 0.7919 0.7635 3.6968 0.9804 0.9767 0.9820 1.6615 0.7727 0.7748 0.7643 1.6501 0.8001 1.8364 0.7515 0.7838 0.7733 1.6683 0.8008 1.7526 0.7494 0.7487 1.6613 0.7607 0.8004 1.6660 0.7919 0.7635 3.6968 0.9804 0.9767 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5397 0.5313 0.5164 0.2328 0.2409 0.7596 0.6825 0.7558 0.1745 0.1159 0.2283 0.6483 0.9061 0.1166 0.6361 0.1641 0.7469 0.7472 0.7607 0.6249 0.7070 0.7653 0.9471 0.8284 0.9431 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 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009942598 -857.949444446212 10.51960 -10.94040 -0.42080 13.55592 -11.38270 2.17321 -5.51984 4.04946 -1.47038 2.65743 6.75465 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:.7952,1.5375,1.2845;1.4297,.8241,1.6697;1.1912,1.8773,.39;1.8243,-.7638,2.8245;.2399,.9485,-2.6482;-.6743,1.1675,-2.3849;-1.3559,.3662,.7099;-.098,1.0623,1.0598;.3612,.0499,-2.3233;-1.7363,.8143,-.072;2.3453,-.2542,2.1936;2.4609,-.8582,1.4187;-2.3284,1.4139,-1.6694;-2.9758,.7888,-2.0136;-2.7617,2.2735,-1.7035;1.712,2.346,-.916;1.4509,3.2681,-1.0174;1.1868,1.8502,-1.5973;2.4997,-1.8142,.009;1.5793,-1.7127,-.2713;2.5576,-2.7273,.3095;-1.2594,-1.0656,.5022;-2.4932,-1.6063,.1168;-.3193,-1.3826,-.5279;-.8218,-1.6575,1.6887; 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 806.6496170563 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.932e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 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:.7952,1.5375,1.2845;1.4297,.8241,1.6697;1.1912,1.8773,.39;1.8243,-.7638,2.8245;.2399,.9485,-2.6482;-.6743,1.1675,-2.3849;-1.3559,.3662,.7099;-.098,1.0623,1.0598;.3612,.0499,-2.3233;-1.7363,.8143,-.072;2.3453,-.2542,2.1936;2.4609,-.8582,1.4187;-2.3284,1.4139,-1.6694;-2.9758,.7888,-2.0136;-2.7617,2.2735,-1.7035;1.712,2.346,-.916;1.4509,3.2681,-1.0174;1.1868,1.8502,-1.5973;2.4997,-1.8142,.009;1.5793,-1.7127,-.2713;2.5576,-2.7273,.3095;-1.2594,-1.0656,.5022;-2.4932,-1.6063,.1168;-.3193,-1.3826,-.5279;-.8218,-1.6575,1.6887; 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 1738 GEPOL Volume 1154.7767 GEPOL Surface-area 856.5707 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02376498 806.64961706 -1664.67338203 -2797.39497122 1132.72158919 -0.08370466 -1710.73511027 852.71134530 2.00623003 51.000080253864 51.000080253864 102.000160507727 -54.243113921612 -4.636218992615 -58.879332914228 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 -681.4963 -681.2594 -681.2076 -531.2806 -530.9094 -530.5154 -530.4975 -530.4867 -530.3080 -529.9302 -191.6841 -35.2738 -33.9999 -33.9360 -31.7686 -30.8706 -30.6593 -30.5185 -30.1792 -30.0295 -29.6504 -17.1458 -17.0612 -16.9201 -16.4882 -16.3126 -16.2446 -16.1663 -16.0266 -15.6078 -14.9179 -14.7477 -13.6021 -13.4856 -12.9622 -12.7482 -12.6866 -12.4376 -12.3508 -12.2206 -12.0417 -11.7190 -11.6359 -11.2402 -10.9839 -10.6493 -10.5046 -10.3287 -10.2760 -10.1607 -9.8789 2.8572 3.5586 4.3834 4.6267 5.3163 6.0184 6.1690 6.7858 7.0395 7.8961 7.9700 8.2056 8.5270 8.7565 9.1963 10.0586 10.3692 10.6737 12.7970 12.9985 13.9319 15.1132 21.2839 21.7991 22.3226 23.1304 23.4791 23.7905 24.2195 24.2893 24.8611 25.2788 25.6655 26.3483 26.4134 26.6304 26.6844 27.2057 27.6597 28.2069 28.3440 28.8283 29.0279 29.7855 30.1897 30.4472 30.7619 31.4033 31.6423 31.8680 32.1277 32.2337 32.4621 32.6174 32.7670 33.1316 33.3907 33.5379 34.1903 34.4696 34.6623 35.2644 35.5554 36.1275 36.3827 36.8640 37.2568 37.5663 37.9257 38.5825 39.3052 40.8355 41.5993 42.3460 45.0895 46.5170 46.6490 46.8931 47.0512 47.3021 47.8684 47.9075 47.9297 47.9953 48.0441 48.1764 48.2314 48.4735 48.5195 48.5619 48.6259 48.7860 48.9989 49.2569 49.3113 49.5883 49.8445 50.3720 50.7668 51.2987 52.4068 52.6302 53.2071 53.2988 53.9334 55.1493 55.5492 57.1033 62.8995 64.9142 66.2411 67.1230 67.3585 67.6770 68.7851 68.9285 69.3953 70.9464 72.7411 73.2834 73.4654 74.1134 74.7963 75.0586 75.6276 78.9525 79.5805 84.2434 87.4728 89.0535 89.3569 270.8073 687.4968 689.0302 691.1741 694.0450 695.5815 696.8046 698.8342 890.2485 891.3453 898.8170 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 -0.918547 0.504683 0.502358 0.471836 -0.905123 0.468430 -0.805123 0.522281 0.460369 0.488372 -0.901975 0.474128 -0.849711 0.484918 0.486037 -0.905814 0.473470 0.475573 -0.889567 0.470354 0.470366 0.676809 -0.413011 -0.430331 -0.410782 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 8.9185 0.4953 0.4976 0.5282 8.9051 0.5316 8.8051 0.4777 0.5396 0.5116 8.9020 0.5259 8.8497 0.5151 0.5140 8.9058 0.5265 0.5244 8.8896 0.5296 0.5296 4.3232 9.4130 9.4303 9.4108 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 -0.9185 0.5047 0.5024 0.4718 -0.9051 0.4684 -0.8051 0.5223 0.4604 0.4884 -0.9020 0.4741 -0.8497 0.4849 0.4860 -0.9058 0.4735 0.4756 -0.8896 0.4704 0.4704 0.6768 -0.4130 -0.4303 -0.4108 1.6615 0.7727 0.7748 0.7643 1.6501 0.8002 1.8363 0.7515 0.7839 0.7733 1.6683 0.8008 1.7526 0.7494 0.7487 1.6614 0.7606 0.8005 1.6659 0.7919 0.7636 3.6965 0.9804 0.9768 0.9820 1.6615 0.7727 0.7748 0.7643 1.6501 0.8002 1.8363 0.7515 0.7839 0.7733 1.6683 0.8008 1.7526 0.7494 0.7487 1.6614 0.7606 0.8005 1.6659 0.7919 0.7636 3.6965 0.9804 0.9768 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5397 0.5314 0.5164 0.2328 0.2409 0.7597 0.6827 0.7556 0.1744 0.1158 0.2283 0.6482 0.9062 0.1167 0.6361 0.1641 0.7469 0.7473 0.7606 0.6250 0.7068 0.7654 0.9471 0.8282 0.9431 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 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009943140 -857.949455416908 10.53011 -10.94814 -0.41803 13.55929 -11.38554 2.17376 -5.52958 4.06064 -1.46895 2.65664 6.75265 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:.7952,1.5375,1.2845;1.4297,.8241,1.6697;1.1912,1.8773,.39;1.8243,-.7638,2.8245;.2399,.9485,-2.6482;-.6743,1.1675,-2.3849;-1.3559,.3662,.7099;-.098,1.0623,1.0598;.3612,.0499,-2.3233;-1.7363,.8143,-.072;2.3453,-.2542,2.1936;2.4609,-.8582,1.4187;-2.3284,1.4139,-1.6694;-2.9758,.7888,-2.0136;-2.7617,2.2735,-1.7035;1.712,2.346,-.916;1.4509,3.2681,-1.0174;1.1868,1.8502,-1.5973;2.4997,-1.8142,.009;1.5793,-1.7127,-.2713;2.5576,-2.7273,.3095;-1.2594,-1.0656,.5022;-2.4932,-1.6063,.1168;-.3193,-1.3826,-.5279;-.8218,-1.6575,1.6887; 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 806.6496170563 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.932e-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:.7952,1.5375,1.2845;1.4297,.8241,1.6697;1.1912,1.8773,.39;1.8243,-.7638,2.8245;.2399,.9485,-2.6482;-.6743,1.1675,-2.3849;-1.3559,.3662,.7099;-.098,1.0623,1.0598;.3612,.0499,-2.3233;-1.7363,.8143,-.072;2.3453,-.2542,2.1936;2.4609,-.8582,1.4187;-2.3284,1.4139,-1.6694;-2.9758,.7888,-2.0136;-2.7617,2.2735,-1.7035;1.712,2.346,-.916;1.4509,3.2681,-1.0174;1.1868,1.8502,-1.5973;2.4997,-1.8142,.009;1.5793,-1.7127,-.2713;2.5576,-2.7273,.3095;-1.2594,-1.0656,.5022;-2.4932,-1.6063,.1168;-.3193,-1.3826,-.5279;-.8218,-1.6575,1.6887; 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 1738 GEPOL Volume 1154.7767 GEPOL Surface-area 856.5707 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02374862 806.64961706 -1664.67336567 -2797.39464448 1132.72127881 -0.08369603 -1710.73462694 852.71087832 2.00623056 51.000080258188 51.000080258188 102.000160516376 -54.243179074582 -4.636220930425 -58.879400005007 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 -681.4908 -681.2604 -681.2091 -531.2838 -530.9100 -530.5146 -530.4922 -530.4916 -530.3016 -529.9274 -191.6842 -35.2734 -33.9991 -33.9362 -31.7694 -30.8705 -30.6596 -30.5172 -30.1796 -30.0275 -29.6493 -17.1458 -17.0616 -16.9202 -16.4883 -16.3128 -16.2432 -16.1662 -16.0255 -15.6075 -14.9175 -14.7476 -13.6017 -13.4847 -12.9625 -12.7477 -12.6862 -12.4377 -12.3505 -12.2209 -12.0408 -11.7186 -11.6358 -11.2399 -10.9832 -10.6489 -10.5041 -10.3280 -10.2773 -10.1584 -9.8780 2.8575 3.5586 4.3837 4.6267 5.3165 6.0184 6.1691 6.7859 7.0394 7.8963 7.9704 8.2060 8.5270 8.7566 9.1973 10.0587 10.3692 10.6740 12.7972 12.9988 13.9319 15.1134 21.2840 21.7991 22.3231 23.1302 23.4793 23.7903 24.2196 24.2897 24.8616 25.2796 25.6655 26.3486 26.4142 26.6306 26.6843 27.2058 27.6604 28.2071 28.3442 28.8285 29.0278 29.7856 30.1901 30.4474 30.7623 31.4039 31.6425 31.8673 32.1281 32.2338 32.4624 32.6175 32.7674 33.1317 33.3917 33.5378 34.1901 34.4697 34.6621 35.2647 35.5553 36.1278 36.3829 36.8642 37.2566 37.5667 37.9256 38.5829 39.3061 40.8358 41.5997 42.3463 45.0898 46.5174 46.6488 46.8928 47.0508 47.3026 47.8686 47.9077 47.9300 47.9952 48.0441 48.1770 48.2317 48.4742 48.5202 48.5617 48.6274 48.7861 48.9993 49.2576 49.3119 49.5889 49.8438 50.3722 50.7671 51.2992 52.4070 52.6302 53.2077 53.2991 53.9339 55.1495 55.5492 57.1038 62.9000 64.9141 66.2410 67.1225 67.3587 67.6785 68.7858 68.9291 69.3956 70.9466 72.7410 73.2824 73.4656 74.1147 74.7964 75.0596 75.6283 78.9522 79.5802 84.2439 87.4732 89.0533 89.3573 270.8073 687.4983 689.0286 691.1753 694.0461 695.5844 696.8067 698.8330 890.2512 891.3442 898.8180 -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 -0.918567 0.504688 0.502362 0.471833 -0.905073 0.468420 -0.805122 0.522286 0.460315 0.488389 -0.901967 0.474121 -0.849710 0.484907 0.486044 -0.905778 0.473445 0.475567 -0.889624 0.470352 0.470398 0.676842 -0.413018 -0.430322 -0.410788 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 8.9186 0.4953 0.4976 0.5282 8.9051 0.5316 8.8051 0.4777 0.5397 0.5116 8.9020 0.5259 8.8497 0.5151 0.5140 8.9058 0.5266 0.5244 8.8896 0.5296 0.5296 4.3232 9.4130 9.4303 9.4108 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 -0.9186 0.5047 0.5024 0.4718 -0.9051 0.4684 -0.8051 0.5223 0.4603 0.4884 -0.9020 0.4741 -0.8497 0.4849 0.4860 -0.9058 0.4734 0.4756 -0.8896 0.4704 0.4704 0.6768 -0.4130 -0.4303 -0.4108 1.6615 0.7727 0.7747 0.7643 1.6502 0.8002 1.8363 0.7515 0.7839 0.7733 1.6683 0.8008 1.7526 0.7494 0.7487 1.6614 0.7606 0.8005 1.6658 0.7919 0.7635 3.6965 0.9804 0.9769 0.9820 1.6615 0.7727 0.7747 0.7643 1.6502 0.8002 1.8363 0.7515 0.7839 0.7733 1.6683 0.8008 1.7526 0.7494 0.7487 1.6614 0.7606 0.8005 1.6658 0.7919 0.7635 3.6965 0.9804 0.9769 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5397 0.5314 0.5164 0.2328 0.2409 0.7597 0.6827 0.7556 0.1744 0.1158 0.2283 0.6482 0.9062 0.1167 0.6361 0.1641 0.7469 0.7472 0.7607 0.6250 0.7067 0.7654 0.9471 0.8281 0.9431 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 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009943140 -857.949439054218 10.53011 -10.94839 -0.41828 13.55929 -11.38551 2.17379 -5.52958 4.06068 -1.46890 2.65668 6.75275