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:.547,1.4819,1.6685;1.5005,1.221,1.2452;.2372,2.3452,1.2411;2.6544,-.1081,.4192;1.0465,-2.0611,-2.3017;.665,-1.1743,-2.3601;-1.1573,-.2214,.7405;-.1206,.787,1.358;.3521,-2.5768,-1.8743;-1.9016,-.2973,1.3495;2.7075,.8624,.6818;3.3896,.9106,1.3626;.3173,-2.5101,1.4379;.0202,-3.2091,.847;-.223,-1.7392,1.1856;-.3584,3.5971,.4736;-1.279,3.3522,.3191;.0443,3.5574,-.4026;2.5319,-1.6604,.0626;2.1403,-1.7616,-.8263;1.8188,-1.9919,.6509;-1.5932,.0903,-.6288;-.4491,.4578,-1.3563;-2.1888,-1.0171,-1.2405;-2.513,1.1437,-.6279; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.2550319906 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.088e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.547,1.4819,1.6685;1.5005,1.221,1.2452;.2372,2.3452,1.2411;2.6544,-.1081,.4192;1.0465,-2.0611,-2.3017;.665,-1.1743,-2.3601;-1.1573,-.2214,.7405;-.1206,.787,1.358;.3521,-2.5768,-1.8743;-1.9016,-.2973,1.3495;2.7075,.8624,.6818;3.3896,.9106,1.3626;.3173,-2.5101,1.4379;.0202,-3.2091,.847;-.223,-1.7392,1.1856;-.3584,3.5971,.4736;-1.279,3.3522,.3191;.0443,3.5574,-.4026;2.5319,-1.6604,.0626;2.1403,-1.7616,-.8263;1.8188,-1.9919,.6509;-1.5932,.0903,-.6288;-.4491,.4578,-1.3563;-2.1888,-1.0171,-1.2405;-2.513,1.1437,-.6279; 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 1788 GEPOL Volume 1165.9632 GEPOL Surface-area 873.9214 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01771343 800.25503199 -1658.27274542 -2783.49580763 1125.22306221 -0.07761687 -1710.72411737 852.70640394 2.00622877 51.000078439007 51.000078439007 102.000156878014 -54.239972559875 -4.633968347573 -58.873940907448 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 -681.4386 -681.3176 -681.2558 -531.4620 -530.9442 -530.6273 -530.4371 -530.4331 -530.1997 -529.9705 -191.7918 -35.3519 -34.0821 -33.9671 -31.9593 -30.8410 -30.5831 -30.3902 -30.2943 -29.9420 -29.6660 -17.2310 -17.1813 -17.0715 -16.4131 -16.3453 -15.9921 -15.9714 -15.7687 -15.6859 -14.9770 -14.8630 -13.7831 -13.2199 -12.9451 -12.7984 -12.6747 -12.5475 -12.4106 -12.2898 -12.0217 -11.7758 -11.7383 -11.2566 -11.0477 -10.7734 -10.5504 -10.1935 -10.1459 -10.0116 -9.9605 2.7642 3.4426 4.3992 4.4703 5.0350 5.9297 6.1720 6.7997 6.8574 7.3827 7.9222 8.3148 8.7431 9.1808 9.3171 9.5588 10.4369 10.6746 12.3840 13.3985 13.9922 15.2032 20.9112 21.8309 22.2799 23.0115 23.5046 23.8006 24.0837 24.3574 24.8733 25.2988 25.9415 26.0399 26.3309 26.4508 26.8437 27.2423 27.6900 27.8977 28.2595 28.9699 29.3575 29.7553 30.0758 30.4404 30.6678 31.1080 31.5688 31.6631 31.9430 32.2624 32.6265 32.8300 32.9049 33.2696 33.3985 33.5334 33.8808 34.1368 34.5385 35.2738 35.7330 36.1834 36.5148 36.8888 37.1510 37.6069 38.2761 38.5418 39.4389 39.8644 40.9492 41.4232 45.1899 46.1923 46.5974 46.8200 46.9012 47.3264 47.6106 47.8088 47.8468 47.9484 48.0466 48.1016 48.4118 48.4829 48.5862 48.6509 48.7928 48.9484 49.0107 49.3376 49.3733 49.4919 49.6831 49.8828 50.4235 50.9806 51.8207 52.5400 52.8354 53.5636 53.9058 54.4829 56.1755 56.7067 62.2368 64.6479 65.3892 66.5776 67.0119 67.8649 68.2406 69.1189 69.9987 70.6408 72.2415 72.6354 72.7404 73.2796 74.1857 74.9933 76.2962 77.5762 79.9070 84.3615 87.5803 88.9541 89.2458 270.6901 687.8578 689.0396 691.1849 692.6593 695.1573 696.6455 698.3494 890.5892 891.4883 899.2513 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 -0.905312 0.512891 0.503969 0.483894 -0.881943 0.466217 -0.775391 0.520499 0.466510 0.487137 -0.908652 0.478497 -0.907485 0.461179 0.472021 -0.858746 0.482126 0.482905 -0.940106 0.452078 0.455186 0.688526 -0.416726 -0.409627 -0.409648 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 8.9053 0.4871 0.4960 0.5161 8.8819 0.5338 8.7754 0.4795 0.5335 0.5129 8.9087 0.5215 8.9075 0.5388 0.5280 8.8587 0.5179 0.5171 8.9401 0.5479 0.5448 4.3115 9.4167 9.4096 9.4096 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 -0.9053 0.5129 0.5040 0.4839 -0.8819 0.4662 -0.7754 0.5205 0.4665 0.4871 -0.9087 0.4785 -0.9075 0.4612 0.4720 -0.8587 0.4821 0.4829 -0.9401 0.4521 0.4552 0.6885 -0.4167 -0.4096 -0.4096 1.6865 0.7558 0.7734 0.7938 1.6638 0.7845 1.8921 0.7539 0.7700 0.7433 1.6615 0.7564 1.6396 0.7727 0.7953 1.7202 0.7578 0.7522 1.6124 0.8189 0.8190 3.6877 0.9807 0.9872 0.9885 1.6865 0.7558 0.7734 0.7938 1.6638 0.7845 1.8921 0.7539 0.7700 0.7433 1.6615 0.7564 1.6396 0.7727 0.7953 1.7202 0.7578 0.7522 1.6124 0.8189 0.8190 3.6877 0.9807 0.9872 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4777 0.5756 0.5616 0.2764 0.1979 0.5897 0.2023 0.7392 0.7640 0.1298 0.1874 0.7349 0.1106 0.8130 0.7554 0.7721 0.6797 0.1505 0.7440 0.7512 0.6902 0.6689 0.8976 0.9513 0.9420 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009910441 -857.946149212764 15.56203 -15.12370 0.43832 -1.42030 2.41254 0.99224 8.70583 -7.04635 1.65948 1.98256 5.03928 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:.5467,1.4812,1.6662;1.4995,1.2159,1.2455;.2399,2.3439,1.2349;2.6561,-.1113,.42;1.0472,-2.0419,-2.3043;.648,-1.164,-2.3293;-1.1598,-.2223,.7402;-.1225,.7858,1.3577;.372,-2.582,-1.8778;-1.9035,-.2976,1.3502;2.7073,.8595,.6807;3.3892,.9096,1.3611;.3184,-2.5109,1.4394;.0214,-3.2105,.8487;-.2253,-1.7412,1.1889;-.3563,3.5955,.471;-1.2767,3.3527,.3132;.0475,3.5606,-.4043;2.5339,-1.6625,.0612;2.1434,-1.7614,-.8283;1.8192,-1.9939,.6475;-1.596,.0894,-.6295;-.4518,.4549,-1.3584;-2.1949,-1.0167,-1.2409;-2.5147,1.1455,-.6291; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.2674079723 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 2.090e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:.5467,1.4812,1.6662;1.4995,1.2159,1.2455;.2399,2.3439,1.2349;2.6561,-.1113,.42;1.0472,-2.0419,-2.3043;.648,-1.164,-2.3293;-1.1598,-.2223,.7402;-.1225,.7858,1.3577;.372,-2.582,-1.8778;-1.9035,-.2976,1.3502;2.7073,.8595,.6807;3.3892,.9096,1.3611;.3184,-2.5109,1.4394;.0214,-3.2105,.8487;-.2253,-1.7412,1.1889;-.3563,3.5955,.471;-1.2767,3.3527,.3132;.0475,3.5606,-.4043;2.5339,-1.6625,.0612;2.1434,-1.7614,-.8283;1.8192,-1.9939,.6475;-1.596,.0894,-.6295;-.4518,.4549,-1.3584;-2.1949,-1.0167,-1.2409;-2.5147,1.1455,-.6291; 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 1788 GEPOL Volume 1165.4812 GEPOL Surface-area 873.4201 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01792093 800.26740797 -1658.28532890 -2783.49921469 1125.21388579 -0.07781639 -1710.72515878 852.70723785 2.00622803 51.000087668014 51.000087668014 102.000175336029 -54.240230195855 -4.634018897154 -58.874249093008 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 -681.4610 -681.3200 -681.2613 -531.4636 -530.9421 -530.6192 -530.4398 -530.4178 -530.2040 -529.9724 -191.8083 -35.3565 -34.0932 -33.9673 -31.9567 -30.8454 -30.5859 -30.3967 -30.2981 -29.9435 -29.6688 -17.2327 -17.1844 -17.0727 -16.4161 -16.3448 -16.0011 -15.9688 -15.7705 -15.6889 -14.9782 -14.8697 -13.7838 -13.2191 -12.9486 -12.8045 -12.6785 -12.5521 -12.4164 -12.2909 -12.0255 -11.7826 -11.7459 -11.2642 -11.0508 -10.7746 -10.5494 -10.1912 -10.1498 -10.0148 -9.9615 2.7688 3.4462 4.4052 4.4757 5.0569 5.9321 6.1831 6.8077 6.8539 7.3854 7.9110 8.3460 8.7239 9.2033 9.3253 9.5504 10.4353 10.6721 12.3678 13.3842 13.9803 15.1811 20.9158 21.8338 22.2811 23.0191 23.5113 23.8030 24.0859 24.3578 24.8655 25.3008 25.9405 26.0468 26.3317 26.4495 26.8484 27.2413 27.6966 27.9138 28.2708 28.9707 29.3554 29.7550 30.0977 30.4484 30.6982 31.1466 31.5751 31.6621 31.9544 32.2568 32.6254 32.8365 32.8866 33.2698 33.4048 33.5250 33.8709 34.1386 34.5453 35.2696 35.7075 36.1665 36.5042 36.8767 37.1269 37.6072 38.2490 38.5554 39.4278 39.8567 41.0035 41.5793 45.1633 46.1793 46.5904 46.8174 46.8963 47.3317 47.6078 47.8260 47.8476 47.9439 48.0455 48.1041 48.4159 48.4824 48.5801 48.6507 48.7953 48.9479 49.0269 49.3143 49.4080 49.4755 49.6861 49.8860 50.4016 50.9921 51.8128 52.5304 52.8168 53.5707 53.9012 54.5028 56.1257 56.6875 62.2073 64.6636 65.5224 66.5624 66.9738 67.8469 68.2027 69.1440 70.0231 70.6168 72.2477 72.7029 72.7483 73.2789 74.1454 74.9901 76.3278 77.5660 79.9043 84.3522 87.5504 88.9398 89.2274 270.6552 687.9071 689.0985 691.2034 692.6913 695.1416 696.6507 698.3514 890.5583 891.4636 899.2175 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 -0.905409 0.512777 0.504151 0.483838 -0.883010 0.466296 -0.775418 0.520487 0.466109 0.487307 -0.908716 0.478357 -0.907255 0.461232 0.471902 -0.858660 0.482162 0.482958 -0.940061 0.452052 0.455077 0.690402 -0.416483 -0.409674 -0.410421 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 8.9054 0.4872 0.4958 0.5162 8.8830 0.5337 8.7754 0.4795 0.5339 0.5127 8.9087 0.5216 8.9073 0.5388 0.5281 8.8587 0.5178 0.5170 8.9401 0.5479 0.5449 4.3096 9.4165 9.4097 9.4104 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 -0.9054 0.5128 0.5042 0.4838 -0.8830 0.4663 -0.7754 0.5205 0.4661 0.4873 -0.9087 0.4784 -0.9073 0.4612 0.4719 -0.8587 0.4822 0.4830 -0.9401 0.4521 0.4551 0.6904 -0.4165 -0.4097 -0.4104 1.6863 0.7560 0.7732 0.7939 1.6627 0.7858 1.8922 0.7538 0.7701 0.7432 1.6614 0.7565 1.6399 0.7726 0.7953 1.7203 0.7578 0.7521 1.6124 0.8190 0.8192 3.6850 0.9819 0.9873 0.9874 1.6863 0.7560 0.7732 0.7939 1.6627 0.7858 1.8922 0.7538 0.7701 0.7432 1.6614 0.7565 1.6399 0.7726 0.7953 1.7203 0.7578 0.7521 1.6124 0.8190 0.8192 3.6850 0.9819 0.9873 0.9874 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.4781 0.5750 0.5615 0.2762 0.1981 0.5897 0.2024 0.7366 0.7647 0.1303 0.1875 0.7347 0.1102 0.8134 0.7555 0.7721 0.6802 0.1504 0.7439 0.7512 0.6899 0.6691 0.8950 0.9516 0.9410 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009912363 -857.946244491096 15.59199 -15.15111 0.44088 -1.43303 2.40512 0.97209 8.73182 -7.04364 1.68818 1.99732 5.07678 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:.5466,1.4763,1.6584;1.4961,1.215,1.2315;.2351,2.3401,1.2303;2.6601,-.1213,.4209;1.0489,-1.9894,-2.3037;.607,-1.1294,-2.2502;-1.1669,-.2248,.7385;-.1236,.7789,1.3526;.4155,-2.5909,-1.8889;-1.9081,-.2992,1.3517;2.7102,.85,.679;3.3877,.9016,1.3631;.3213,-2.513,1.443;.0251,-3.2151,.8546;-.226,-1.7459,1.1915;-.3474,3.5902,.4619;-1.268,3.3535,.2957;.0605,3.5652,-.4114;2.542,-1.6715,.0602;2.152,-1.7569,-.8311;1.8223,-1.9996,.6419;-1.6064,.0862,-.6306;-.4626,.447,-1.3643;-2.2122,-1.0178,-1.2397;-2.5211,1.1486,-.6305; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.3351206915 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 2.089e-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:.5466,1.4763,1.6584;1.4961,1.215,1.2315;.2351,2.3401,1.2303;2.6601,-.1213,.4209;1.0489,-1.9894,-2.3037;.607,-1.1294,-2.2502;-1.1669,-.2248,.7385;-.1236,.7789,1.3526;.4155,-2.5909,-1.8889;-1.9081,-.2992,1.3517;2.7102,.85,.679;3.3877,.9016,1.3631;.3213,-2.513,1.443;.0251,-3.2151,.8546;-.226,-1.7459,1.1915;-.3474,3.5902,.4619;-1.268,3.3535,.2957;.0605,3.5652,-.4114;2.542,-1.6715,.0602;2.152,-1.7569,-.8311;1.8223,-1.9996,.6419;-1.6064,.0862,-.6306;-.4626,.447,-1.3643;-2.2122,-1.0178,-1.2397;-2.5211,1.1486,-.6305; 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 1790 GEPOL Volume 1163.5218 GEPOL Surface-area 871.9129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01853669 800.33512069 -1658.35365738 -2783.59242625 1125.23876886 -0.07828562 -1710.70343061 852.68489392 2.00625512 51.000104659550 51.000104659550 102.000209319100 -54.237504141801 -4.633976912429 -58.871481054230 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 -681.5399 -681.3159 -681.2750 -531.4634 -530.9510 -530.6059 -530.4516 -530.3897 -530.2054 -529.9737 -191.8393 -35.3757 -34.1281 -33.9705 -31.9526 -30.8519 -30.5794 -30.3697 -30.2717 -29.9467 -29.6661 -17.2462 -17.1905 -17.0783 -16.4216 -16.3371 -15.9754 -15.9463 -15.7751 -15.6919 -14.9840 -14.8896 -13.7837 -13.2152 -12.9581 -12.8163 -12.6859 -12.5628 -12.4290 -12.2752 -12.0383 -11.8082 -11.7599 -11.2848 -11.0592 -10.7743 -10.5452 -10.1642 -10.1570 -10.0173 -9.9619 2.7715 3.4479 4.4135 4.4775 5.0945 5.9293 6.1952 6.8000 6.8461 7.3801 7.8824 8.3840 8.6954 9.2522 9.3321 9.5411 10.4541 10.6661 12.3418 13.3552 13.9627 15.1421 20.9104 21.8173 22.2832 23.0323 23.5479 23.7986 24.0861 24.3746 24.8597 25.2852 25.9169 26.0127 26.3297 26.4534 26.8533 27.2080 27.7004 27.9489 28.2831 28.9774 29.3641 29.7454 30.1421 30.4518 30.7608 31.2417 31.5750 31.6509 31.9856 32.2489 32.6243 32.8483 32.8576 33.2646 33.4153 33.4920 33.8574 34.1432 34.5703 35.2765 35.6623 36.1394 36.4904 36.8460 37.0769 37.5774 38.1726 38.5559 39.4029 39.8461 41.0723 41.9540 45.1112 46.1546 46.5678 46.8088 46.8910 47.3422 47.6445 47.8481 47.8657 47.9471 48.0471 48.1198 48.4346 48.4767 48.6039 48.6510 48.8021 48.9398 49.0801 49.2642 49.4373 49.5259 49.6806 49.9096 50.3643 51.0308 51.7992 52.5055 52.7494 53.6177 53.9080 54.5595 56.0467 56.6485 62.1590 64.6756 65.7055 66.5629 66.8969 67.8127 68.1308 69.1533 70.0571 70.5854 72.2611 72.6638 72.7494 73.2658 74.0906 74.9850 76.3713 77.5639 79.8814 84.3502 87.5102 88.9257 89.1882 270.5999 687.9882 689.2541 691.2584 692.7526 695.0977 696.6712 698.3441 890.4766 891.4251 899.1545 -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 -0.905342 0.512689 0.504596 0.483500 -0.885974 0.466864 -0.775246 0.520565 0.464985 0.487693 -0.909329 0.478032 -0.906574 0.461259 0.471579 -0.858655 0.482351 0.483176 -0.940103 0.452016 0.454681 0.694456 -0.416408 -0.409319 -0.411492 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 8.9053 0.4873 0.4954 0.5165 8.8860 0.5331 8.7752 0.4794 0.5350 0.5123 8.9093 0.5220 8.9066 0.5387 0.5284 8.8587 0.5176 0.5168 8.9401 0.5480 0.5453 4.3055 9.4164 9.4093 9.4115 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 -0.9053 0.5127 0.5046 0.4835 -0.8860 0.4669 -0.7752 0.5206 0.4650 0.4877 -0.9093 0.4780 -0.9066 0.4613 0.4716 -0.8587 0.4824 0.4832 -0.9401 0.4520 0.4547 0.6945 -0.4164 -0.4093 -0.4115 1.6869 0.7563 0.7726 0.7942 1.6597 0.7887 1.8925 0.7536 0.7708 0.7428 1.6599 0.7568 1.6404 0.7725 0.7954 1.7205 0.7577 0.7518 1.6123 0.8193 0.8196 3.6788 0.9840 0.9881 0.9861 1.6869 0.7563 0.7726 0.7942 1.6597 0.7887 1.8925 0.7536 0.7708 0.7428 1.6599 0.7568 1.6404 0.7725 0.7954 1.7205 0.7577 0.7518 1.6123 0.8193 0.8196 3.6788 0.9840 0.9881 0.9861 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4797 0.5740 0.5613 0.2747 0.1986 0.5895 0.2030 0.7284 0.7662 0.1321 0.1873 0.7344 0.1090 0.8152 0.7558 0.7721 0.6815 0.1501 0.7437 0.7511 0.6885 0.6697 0.8865 0.9527 0.9396 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009920865 -857.946418568573 15.68120 -15.25137 0.42983 -1.44241 2.38492 0.94251 8.78005 -7.03646 1.74360 2.02810 5.15503 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:.543,1.4701,1.6463;1.4934,1.198,1.2329;.2414,2.3326,1.2063;2.6689,-.1329,.4224;1.0504,-1.9234,-2.2905;.5666,-1.0857,-2.1572;-1.1768,-.2283,.7341;-.1293,.7732,1.3425;.4569,-2.5892,-1.9042;-1.9132,-.3034,1.3532;2.7136,.8389,.6793;3.3885,.8941,1.3655;.3274,-2.5152,1.4454;.0304,-3.2217,.8625;-.2236,-1.7519,1.1914;-.3371,3.5841,.4497;-1.2567,3.3518,.2714;.0784,3.5739,-.4207;2.5559,-1.6834,.0607;2.1635,-1.7455,-.8325;1.8312,-2.0086,.6376;-1.6257,.0814,-.6316;-.4848,.4381,-1.3749;-2.2397,-1.0199,-1.2362;-2.5343,1.1508,-.6289; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.4035910723 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 2.067e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.543,1.4701,1.6463;1.4934,1.198,1.2329;.2414,2.3326,1.2063;2.6689,-.1329,.4224;1.0504,-1.9234,-2.2905;.5666,-1.0857,-2.1572;-1.1768,-.2283,.7341;-.1293,.7732,1.3425;.4569,-2.5892,-1.9042;-1.9132,-.3034,1.3532;2.7136,.8389,.6793;3.3885,.8941,1.3655;.3274,-2.5152,1.4454;.0304,-3.2217,.8625;-.2236,-1.7519,1.1914;-.3371,3.5841,.4497;-1.2567,3.3518,.2714;.0784,3.5739,-.4207;2.5559,-1.6834,.0607;2.1635,-1.7455,-.8325;1.8312,-2.0086,.6376;-1.6257,.0814,-.6316;-.4848,.4381,-1.3749;-2.2397,-1.0199,-1.2362;-2.5343,1.1508,-.6289; 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 1785 GEPOL Volume 1160.5796 GEPOL Surface-area 868.6165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01914452 800.40359107 -1658.42273559 -2783.70782859 1125.28509300 -0.07885526 -1710.68144282 852.66229830 2.00628249 51.000116392293 51.000116392293 102.000232784587 -54.234316064882 -4.634039773841 -58.868355838723 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 -681.5849 -681.3292 -681.2980 -531.4656 -530.9590 -530.5922 -530.4633 -530.4240 -530.2147 -529.9676 -191.8720 -35.4018 -34.1610 -33.9857 -31.9510 -30.8561 -30.5690 -30.3521 -30.2184 -29.9543 -29.6524 -17.2689 -17.1948 -17.0872 -16.4268 -16.3211 -15.9686 -15.9153 -15.7789 -15.6895 -14.9934 -14.9075 -13.7801 -13.2130 -12.9715 -12.8353 -12.6939 -12.5725 -12.4393 -12.2579 -12.0487 -11.8362 -11.7686 -11.3076 -11.0727 -10.7798 -10.5418 -10.1697 -10.1381 -10.0214 -9.9544 2.7741 3.4498 4.4194 4.4710 5.1314 5.9212 6.1983 6.7821 6.8443 7.3635 7.8489 8.3938 8.6897 9.3041 9.3478 9.5356 10.4709 10.7020 12.3247 13.3214 13.9475 15.1142 20.9250 21.8205 22.2776 23.0295 23.5638 23.7946 24.0776 24.3747 24.8446 25.2915 25.8457 25.9741 26.3199 26.4568 26.8515 27.1395 27.6864 27.9748 28.3092 28.9927 29.3833 29.7372 30.1888 30.4746 30.8134 31.3217 31.5672 31.6429 32.0439 32.2241 32.6057 32.8156 32.8892 33.2651 33.4267 33.4694 33.8254 34.1357 34.6192 35.2736 35.5770 36.1163 36.4886 36.8140 37.0170 37.5636 38.1485 38.5814 39.3870 39.8550 41.0956 42.2407 45.0595 46.1605 46.5421 46.8095 46.8797 47.3507 47.6968 47.8631 47.8892 47.9464 48.0472 48.1358 48.4472 48.4852 48.6258 48.6563 48.8117 48.9242 49.1188 49.2219 49.4085 49.5957 49.7137 49.9712 50.3304 51.0909 51.7734 52.4478 52.6630 53.6605 53.9245 54.7001 55.9736 56.6172 62.1413 64.6831 65.8579 66.6629 66.8203 67.7689 68.0651 69.1799 70.1058 70.5739 72.2342 72.6234 72.7699 73.2628 74.0392 75.0061 76.3850 77.6217 79.8254 84.3937 87.4946 88.9285 89.1566 270.5667 688.0425 689.4261 691.3063 692.9006 695.0633 696.6900 698.3571 890.4042 891.3959 899.1095 -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 -0.905738 0.512273 0.505108 0.482846 -0.891118 0.468397 -0.774612 0.520914 0.464281 0.488083 -0.909705 0.477580 -0.905853 0.461386 0.471152 -0.858398 0.482643 0.483529 -0.940562 0.452511 0.454147 0.697750 -0.416298 -0.408342 -0.411974 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 8.9057 0.4877 0.4949 0.5172 8.8911 0.5316 8.7746 0.4791 0.5357 0.5119 8.9097 0.5224 8.9059 0.5386 0.5288 8.8584 0.5174 0.5165 8.9406 0.5475 0.5459 4.3023 9.4163 9.4083 9.4120 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 -0.9057 0.5123 0.5051 0.4828 -0.8911 0.4684 -0.7746 0.5209 0.4643 0.4881 -0.9097 0.4776 -0.9059 0.4614 0.4712 -0.8584 0.4826 0.4835 -0.9406 0.4525 0.4541 0.6977 -0.4163 -0.4083 -0.4120 1.6859 0.7572 0.7718 0.7950 1.6544 0.7909 1.8933 0.7532 0.7711 0.7424 1.6593 0.7572 1.6409 0.7723 0.7955 1.7211 0.7575 0.7514 1.6121 0.8191 0.8201 3.6734 0.9866 0.9897 0.9853 1.6859 0.7572 0.7718 0.7950 1.6544 0.7909 1.8933 0.7532 0.7711 0.7424 1.6593 0.7572 1.6409 0.7723 0.7955 1.7211 0.7575 0.7514 1.6121 0.8191 0.8201 3.6734 0.9866 0.9897 0.9853 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4815 0.5718 0.5609 0.2739 0.1999 0.5894 0.2039 0.7171 0.7673 0.1346 0.1873 0.7339 0.1073 0.8182 0.7563 0.7721 0.6834 0.1493 0.7433 0.7509 0.6860 0.6708 0.8760 0.9547 0.9390 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009928847 -857.946432413927 15.86130 -15.42107 0.44023 -1.44967 2.35709 0.90742 8.81797 -7.03386 1.78412 2.04946 5.20932 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:.541,1.4663,1.6406;1.4922,1.1929,1.232;.2419,2.329,1.1981;2.6744,-.1372,.4244;1.0502,-1.9124,-2.2709;.5806,-1.0776,-2.1552;-1.1811,-.2303,.7315;-.1312,.7701,1.3365;.4452,-2.5628,-1.8995;-1.9145,-.308,1.354;2.7163,.835,.6807;3.3892,.8919,1.369;.3316,-2.5162,1.4444;.034,-3.2249,.8646;-.2199,-1.7546,1.1887;-.3331,3.5814,.4451;-1.2522,3.3503,.2623;.0861,3.5765,-.4238;2.5637,-1.6879,.0621;2.1676,-1.7392,-.8307;1.8387,-2.0127,.6387;-1.6369,.0801,-.6308;-.499,.4388,-1.3794;-2.2523,-1.0204,-1.234;-2.5442,1.1501,-.624; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.4652795653 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 0.011 sec Total time needed 0.025 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:.541,1.4663,1.6406;1.4922,1.1929,1.232;.2419,2.329,1.1981;2.6744,-.1372,.4244;1.0502,-1.9124,-2.2709;.5806,-1.0776,-2.1552;-1.1811,-.2303,.7315;-.1312,.7701,1.3365;.4452,-2.5628,-1.8995;-1.9145,-.308,1.354;2.7163,.835,.6807;3.3892,.8919,1.369;.3316,-2.5162,1.4444;.034,-3.2249,.8646;-.2199,-1.7546,1.1887;-.3331,3.5814,.4451;-1.2522,3.3503,.2623;.0861,3.5765,-.4238;2.5637,-1.6879,.0621;2.1676,-1.7392,-.8307;1.8387,-2.0127,.6387;-1.6369,.0801,-.6308;-.499,.4388,-1.3794;-2.2523,-1.0204,-1.234;-2.5442,1.1501,-.624; 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 1786 GEPOL Volume 1159.4936 GEPOL Surface-area 867.8619 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01927502 800.46527957 -1658.48455458 -2783.82279755 1125.33824296 -0.07858149 -1710.72176177 852.70248675 2.00623522 51.000124044977 51.000124044977 102.000248089953 -54.239815707977 -4.634505018072 -58.874320726049 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 -681.5637 -681.3264 -681.2991 -531.4670 -530.9628 -530.5848 -530.4594 -530.3901 -530.2167 -529.9563 -191.8624 -35.3942 -34.1458 -33.9886 -31.9527 -30.8563 -30.5765 -30.3872 -30.2945 -29.9578 -29.6540 -17.2675 -17.1962 -17.0894 -16.4295 -16.3123 -16.0353 -15.9607 -15.7861 -15.6906 -14.9979 -14.9012 -13.7755 -13.2123 -12.9767 -12.8402 -12.6971 -12.5630 -12.4374 -12.2768 -12.0494 -11.8297 -11.7660 -11.3025 -11.0734 -10.7813 -10.5389 -10.1710 -10.1589 -10.0220 -9.9463 2.7971 3.4610 4.4218 4.4898 5.1637 5.9202 6.2244 6.8319 6.8598 7.3634 7.8452 8.4373 8.6967 9.3340 9.3598 9.5407 10.4699 10.7144 12.3411 13.3239 13.9502 15.1200 20.9309 21.8196 22.2689 23.0399 23.5705 23.7928 24.0781 24.3713 24.8472 25.2870 25.8836 26.0126 26.3135 26.4576 26.8548 27.1717 27.6746 27.9753 28.3175 29.0052 29.3994 29.7382 30.2013 30.4849 30.8359 31.3235 31.5863 31.6883 32.0392 32.2207 32.6007 32.8244 32.9141 33.2662 33.4323 33.5009 33.8304 34.1216 34.6313 35.2808 35.5831 36.1232 36.4997 36.8198 37.0129 37.5697 38.1838 38.5995 39.4068 39.8776 41.1048 42.2188 45.0600 46.1898 46.5451 46.8132 46.8808 47.3526 47.6493 47.8532 47.8888 47.9486 48.0399 48.1404 48.4325 48.4898 48.5731 48.6504 48.8139 48.9196 49.0855 49.2352 49.4048 49.6040 49.7233 50.0025 50.3344 51.1038 51.7810 52.4534 52.6704 53.6651 53.9085 54.6897 55.9708 56.6398 62.1810 64.6812 65.9583 66.7668 66.8212 67.7589 68.0699 69.1887 70.1910 70.6026 72.2249 72.7764 73.1350 73.2719 74.0414 75.0684 76.3823 77.6609 79.7954 84.4100 87.5008 88.9480 89.1609 270.5939 688.0666 689.4574 691.3399 692.9401 695.0531 696.7021 698.3607 890.4116 891.4003 899.1139 -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 -0.905897 0.512122 0.505295 0.482523 -0.890825 0.468623 -0.774189 0.521112 0.464777 0.487982 -0.909926 0.477361 -0.905593 0.461466 0.470861 -0.858327 0.482813 0.483660 -0.941250 0.453543 0.453911 0.696754 -0.417228 -0.407792 -0.411776 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 8.9059 0.4879 0.4947 0.5175 8.8908 0.5314 8.7742 0.4789 0.5352 0.5120 8.9099 0.5226 8.9056 0.5385 0.5291 8.8583 0.5172 0.5163 8.9412 0.5465 0.5461 4.3032 9.4172 9.4078 9.4118 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9059 0.5121 0.5053 0.4825 -0.8908 0.4686 -0.7742 0.5211 0.4648 0.4880 -0.9099 0.4774 -0.9056 0.4615 0.4709 -0.8583 0.4828 0.4837 -0.9412 0.4535 0.4539 0.6968 -0.4172 -0.4078 -0.4118 1.6856 0.7576 0.7715 0.7953 1.6555 0.7909 1.8936 0.7530 0.7707 0.7425 1.6589 0.7574 1.6410 0.7722 0.7957 1.7213 0.7573 0.7513 1.6118 0.8180 0.8203 3.6747 0.9851 0.9905 0.9855 1.6856 0.7576 0.7715 0.7953 1.6555 0.7909 1.8936 0.7530 0.7707 0.7425 1.6589 0.7574 1.6410 0.7722 0.7957 1.7213 0.7573 0.7513 1.6118 0.8180 0.8203 3.6747 0.9851 0.9905 0.9855 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.4824 0.5710 0.5606 0.2734 0.2005 0.5893 0.2044 0.7182 0.7670 0.1349 0.1873 0.7340 0.1066 0.8193 0.7565 0.7721 0.6842 0.1488 0.7432 0.7508 0.6845 0.6714 0.8756 0.9556 0.9392 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009927279 -857.946628366908 15.96676 -15.51194 0.45482 -1.43337 2.35361 0.92024 8.79460 -7.04041 1.75419 2.03246 5.16609 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:.5395,1.4602,1.63;1.4902,1.1914,1.2216;.2386,2.3245,1.1907;2.6836,-.1457,.4304;1.0497,-1.8723,-2.258;.5667,-1.0499,-2.1064;-1.188,-.2337,.7266;-.1329,.7647,1.3258;.4602,-2.5483,-1.907;-1.9167,-.3137,1.3543;2.7224,.8276,.6835;3.3895,.8874,1.3773;.3377,-2.5175,1.4431;.0388,-3.2291,.8678;-.2151,-1.7579,1.186;-.3235,3.5776,.435;-1.2424,3.3506,.2462;.1006,3.5774,-.4315;2.5738,-1.6952,.0629;2.1712,-1.739,-.8277;1.8512,-2.0204,.6417;-1.654,.0774,-.6309;-.5203,.435,-1.389;-2.2743,-1.0217,-1.2299;-2.5582,1.1487,-.6178; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.4393304471 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 2.046e-02 Time for diagonalization 0.037 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.116 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:.5395,1.4602,1.63;1.4902,1.1914,1.2216;.2386,2.3245,1.1907;2.6836,-.1457,.4304;1.0497,-1.8723,-2.258;.5667,-1.0499,-2.1064;-1.188,-.2337,.7266;-.1329,.7647,1.3258;.4602,-2.5483,-1.907;-1.9167,-.3137,1.3543;2.7224,.8276,.6835;3.3895,.8874,1.3773;.3377,-2.5175,1.4431;.0388,-3.2291,.8678;-.2151,-1.7579,1.186;-.3235,3.5776,.435;-1.2424,3.3506,.2462;.1006,3.5774,-.4315;2.5738,-1.6952,.0629;2.1712,-1.739,-.8277;1.8512,-2.0204,.6417;-1.654,.0774,-.6309;-.5203,.435,-1.389;-2.2743,-1.0217,-1.2299;-2.5582,1.1487,-.6178; 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 1786 GEPOL Volume 1158.1166 GEPOL Surface-area 866.2843 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01960463 800.43933045 -1658.45893508 -2783.75644097 1125.29750589 -0.07880732 -1710.72360566 852.70400102 2.00623382 51.000130171711 51.000130171711 102.000260343422 -54.240231184555 -4.634724901399 -58.874956085954 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 -681.5829 -681.3337 -681.3050 -531.4694 -530.9659 -530.5761 -530.4598 -530.3778 -530.2169 -529.9500 -191.8683 -35.4084 -34.1606 -34.0005 -31.9580 -30.8586 -30.5703 -30.3778 -30.2888 -29.9627 -29.6479 -17.2820 -17.2055 -17.0977 -16.4367 -16.3012 -16.0445 -15.9613 -15.7917 -15.6888 -15.0059 -14.9106 -13.7716 -13.2142 -12.9857 -12.8462 -12.7019 -12.5660 -12.4398 -12.2704 -12.0551 -11.8414 -11.7703 -11.3116 -11.0793 -10.7820 -10.5342 -10.1723 -10.1484 -10.0221 -9.9398 2.8057 3.4649 4.4251 4.4931 5.1914 5.9168 6.2358 6.8381 6.8669 7.3557 7.8297 8.4503 8.7050 9.3580 9.3733 9.5446 10.4905 10.7479 12.3470 13.3147 13.9543 15.1207 20.9327 21.7967 22.2622 23.0457 23.5963 23.7920 24.0767 24.3771 24.8446 25.2802 25.8513 26.0006 26.3078 26.4596 26.8545 27.1344 27.6602 27.9882 28.3399 29.0152 29.4224 29.7233 30.2115 30.4983 30.8674 31.3357 31.5794 31.7060 32.0813 32.2179 32.5910 32.8180 32.9456 33.2570 33.4332 33.5253 33.8134 34.1073 34.6713 35.3024 35.5540 36.1148 36.5032 36.8030 36.9858 37.5508 38.1811 38.5804 39.4035 39.8858 41.1252 42.3228 45.0547 46.1964 46.5464 46.8127 46.8747 47.3549 47.6727 47.8540 47.8987 47.9565 48.0447 48.1560 48.4415 48.4882 48.5734 48.6504 48.8091 48.9124 49.0940 49.2315 49.3965 49.6218 49.7359 50.0558 50.3369 51.1628 51.7736 52.4284 52.6405 53.6833 53.9291 54.7774 55.9581 56.6348 62.2066 64.6837 66.0087 66.8007 66.9418 67.7438 68.0511 69.2011 70.2515 70.6250 72.2370 72.8086 73.2489 73.3417 74.0354 75.1087 76.3843 77.6952 79.7733 84.4555 87.5278 88.9583 89.1686 270.6179 688.0955 689.5653 691.3940 693.0347 695.0294 696.7076 698.3558 890.3779 891.4088 899.1102 -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 -0.905864 0.512051 0.505638 0.482121 -0.892989 0.469475 -0.773619 0.521449 0.464398 0.488054 -0.910417 0.477070 -0.905196 0.461507 0.470439 -0.858265 0.483060 0.483795 -0.941741 0.453768 0.453877 0.697076 -0.417939 -0.406969 -0.410780 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 8.9059 0.4879 0.4944 0.5179 8.8930 0.5305 8.7736 0.4786 0.5356 0.5119 8.9104 0.5229 8.9052 0.5385 0.5296 8.8583 0.5169 0.5162 8.9417 0.5462 0.5461 4.3029 9.4179 9.4070 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 -0.9059 0.5121 0.5056 0.4821 -0.8930 0.4695 -0.7736 0.5214 0.4644 0.4881 -0.9104 0.4771 -0.9052 0.4615 0.4704 -0.8583 0.4831 0.4838 -0.9417 0.4538 0.4539 0.6971 -0.4179 -0.4070 -0.4108 1.6857 0.7580 0.7712 0.7957 1.6535 0.7919 1.8942 0.7528 0.7708 0.7424 1.6579 0.7576 1.6411 0.7722 0.7960 1.7215 0.7570 0.7512 1.6115 0.8181 0.8202 3.6737 0.9852 0.9917 0.9867 1.6857 0.7580 0.7712 0.7957 1.6535 0.7919 1.8942 0.7528 0.7708 0.7424 1.6579 0.7576 1.6411 0.7722 0.7960 1.7215 0.7570 0.7512 1.6115 0.8181 0.8202 3.6737 0.9852 0.9917 0.9867 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4839 0.5700 0.5603 0.2722 0.2010 0.5893 0.2048 0.7128 0.7675 0.1366 0.1872 0.7339 0.1056 0.8213 0.7567 0.7721 0.6855 0.1479 0.7430 0.7507 0.6828 0.6722 0.8695 0.9571 0.9407 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009927735 -857.946686263395 16.12415 -15.66105 0.46310 -1.42758 2.33865 0.91107 8.81053 -7.03224 1.77828 2.05105 5.21335 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:.5376,1.4579,1.6233;1.4905,1.185,1.2246;.2428,2.3223,1.1796;2.6887,-.1485,.4344;1.0497,-1.8514,-2.2515;.5581,-1.0358,-2.0875;-1.1922,-.2361,.7237;-.1356,.7641,1.3186;.4667,-2.5392,-1.9116;-1.9178,-.3198,1.3542;2.726,.8247,.6879;3.3908,.8848,1.3839;.3407,-2.5185,1.442;.0434,-3.2307,.8669;-.2098,-1.7588,1.1817;-.3166,3.5776,.4273;-1.2359,3.3532,.2394;.1079,3.5749,-.4385;2.5798,-1.6984,.0649;2.1714,-1.7408,-.8232;1.8599,-2.0237,.6469;-1.6658,.0764,-.6302;-.5355,.4375,-1.3931;-2.2855,-1.0232,-1.2279;-2.5711,1.1445,-.6111; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.2852680149 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 2.032e-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 0.023 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5376,1.4579,1.6233;1.4905,1.185,1.2246;.2428,2.3223,1.1796;2.6887,-.1485,.4344;1.0497,-1.8514,-2.2515;.5581,-1.0358,-2.0875;-1.1922,-.2361,.7237;-.1356,.7641,1.3186;.4667,-2.5392,-1.9116;-1.9178,-.3198,1.3542;2.726,.8247,.6879;3.3908,.8848,1.3839;.3407,-2.5185,1.442;.0434,-3.2307,.8669;-.2098,-1.7588,1.1817;-.3166,3.5776,.4273;-1.2359,3.3532,.2394;.1079,3.5749,-.4385;2.5798,-1.6984,.0649;2.1714,-1.7408,-.8232;1.8599,-2.0237,.6469;-1.6658,.0764,-.6302;-.5355,.4375,-1.3931;-2.2855,-1.0232,-1.2279;-2.5711,1.1445,-.6111; 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 1784 GEPOL Volume 1157.7678 GEPOL Surface-area 866.1564 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01970054 800.28526801 -1658.30496856 -2783.44033282 1125.13536426 -0.07895103 -1710.72907819 852.70937764 2.00622759 51.000125065917 51.000125065917 102.000250131835 -54.240942733209 -4.634837528356 -58.875780261565 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 -681.5887 -681.3391 -681.3043 -531.4718 -530.9664 -530.5731 -530.4556 -530.3732 -530.2164 -529.9481 -191.8622 -35.4158 -34.1658 -34.0087 -31.9612 -30.8638 -30.5683 -30.3736 -30.2848 -29.9647 -29.6464 -17.2867 -17.2112 -17.1032 -16.4468 -16.2990 -16.0442 -15.9633 -15.7947 -15.6844 -15.0106 -14.9143 -13.7670 -13.2159 -12.9893 -12.8481 -12.7034 -12.5667 -12.4387 -12.2685 -12.0562 -11.8445 -11.7729 -11.3145 -11.0808 -10.7862 -10.5343 -10.1726 -10.1443 -10.0213 -9.9369 2.8084 3.4668 4.4270 4.4951 5.2005 5.9174 6.2384 6.8381 6.8680 7.3542 7.8241 8.4539 8.7139 9.3614 9.3808 9.5444 10.4901 10.7806 12.3561 13.3178 13.9710 15.1367 20.9478 21.8003 22.2521 23.0439 23.5977 23.7950 24.0751 24.3721 24.8401 25.2897 25.8426 25.9971 26.3058 26.4617 26.8541 27.1151 27.6529 27.9943 28.3513 29.0206 29.4402 29.7135 30.2079 30.5146 30.8746 31.3264 31.5723 31.7061 32.0986 32.2145 32.5884 32.8208 32.9589 33.2533 33.4285 33.5355 33.7994 34.0964 34.6890 35.3088 35.5308 36.1085 36.5055 36.7920 36.9750 37.5508 38.1907 38.5619 39.4074 39.8916 41.1261 42.3573 45.0661 46.2043 46.5559 46.8148 46.8697 47.3528 47.6836 47.8534 47.9033 47.9549 48.0469 48.1589 48.4454 48.4912 48.5714 48.6514 48.8073 48.9123 49.0928 49.2423 49.4028 49.6316 49.7489 50.0765 50.3515 51.1854 51.7650 52.4170 52.6350 53.6897 53.9422 54.8209 55.9701 56.6407 62.2324 64.6926 66.0324 66.8169 67.0019 67.7440 68.0603 69.2113 70.2666 70.6512 72.2499 72.8245 73.2519 73.3921 74.0416 75.1108 76.3708 77.7084 79.7550 84.4883 87.5640 88.9758 89.1838 270.6495 688.0999 689.5959 691.4172 693.0887 695.0216 696.7013 698.3557 890.3695 891.4304 899.1310 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 -0.905996 0.511991 0.505753 0.481895 -0.893842 0.469853 -0.773288 0.521732 0.464330 0.487951 -0.910431 0.476958 -0.905082 0.461506 0.470149 -0.858175 0.483248 0.483888 -0.941846 0.453765 0.453885 0.696375 -0.418594 -0.406638 -0.409388 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 8.9060 0.4880 0.4942 0.5181 8.8938 0.5301 8.7733 0.4783 0.5357 0.5120 8.9104 0.5230 8.9051 0.5385 0.5299 8.8582 0.5168 0.5161 8.9418 0.5462 0.5461 4.3036 9.4186 9.4066 9.4094 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 -0.9060 0.5120 0.5058 0.4819 -0.8938 0.4699 -0.7733 0.5217 0.4643 0.4880 -0.9104 0.4770 -0.9051 0.4615 0.4701 -0.8582 0.4832 0.4839 -0.9418 0.4538 0.4539 0.6964 -0.4186 -0.4066 -0.4094 1.6852 0.7583 0.7710 0.7960 1.6528 0.7922 1.8945 0.7525 0.7708 0.7425 1.6579 0.7577 1.6410 0.7722 0.7963 1.7218 0.7567 0.7511 1.6115 0.8182 0.8200 3.6745 0.9846 0.9920 0.9885 1.6852 0.7583 0.7710 0.7960 1.6528 0.7922 1.8945 0.7525 0.7708 0.7425 1.6579 0.7577 1.6410 0.7722 0.7963 1.7218 0.7567 0.7511 1.6115 0.8182 0.8200 3.6745 0.9846 0.9920 0.9885 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.4844 0.5694 0.5601 0.2720 0.2015 0.5896 0.2048 0.7107 0.7677 0.1374 0.1871 0.7340 0.1050 0.8223 0.7568 0.7721 0.6862 0.1472 0.7431 0.7506 0.6822 0.6728 0.8665 0.9577 0.9430 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009923635 -857.946704490296 16.23573 -15.75635 0.47939 -1.43207 2.33047 0.89840 8.80548 -7.02287 1.78261 2.05296 5.21820 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:.5376,1.4579,1.6233;1.4905,1.185,1.2246;.2428,2.3223,1.1796;2.6887,-.1485,.4344;1.0497,-1.8514,-2.2515;.5581,-1.0358,-2.0875;-1.1922,-.2361,.7237;-.1356,.7641,1.3186;.4667,-2.5392,-1.9116;-1.9178,-.3198,1.3542;2.726,.8247,.6879;3.3908,.8848,1.3839;.3407,-2.5185,1.442;.0434,-3.2307,.8669;-.2098,-1.7588,1.1817;-.3166,3.5776,.4273;-1.2359,3.3532,.2394;.1079,3.5749,-.4385;2.5798,-1.6984,.0649;2.1714,-1.7408,-.8232;1.8599,-2.0237,.6469;-1.6658,.0764,-.6302;-.5355,.4375,-1.3931;-2.2855,-1.0232,-1.2279;-2.5711,1.1445,-.6111; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.2852680149 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 2.032e-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:.5376,1.4579,1.6233;1.4905,1.185,1.2246;.2428,2.3223,1.1796;2.6887,-.1485,.4344;1.0497,-1.8514,-2.2515;.5581,-1.0358,-2.0875;-1.1922,-.2361,.7237;-.1356,.7641,1.3186;.4667,-2.5392,-1.9116;-1.9178,-.3198,1.3542;2.726,.8247,.6879;3.3908,.8848,1.3839;.3407,-2.5185,1.442;.0434,-3.2307,.8669;-.2098,-1.7588,1.1817;-.3166,3.5776,.4273;-1.2359,3.3532,.2394;.1079,3.5749,-.4385;2.5798,-1.6984,.0649;2.1714,-1.7408,-.8232;1.8599,-2.0237,.6469;-1.6658,.0764,-.6302;-.5355,.4375,-1.3931;-2.2855,-1.0232,-1.2279;-2.5711,1.1445,-.6111; 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 1784 GEPOL Volume 1157.7678 GEPOL Surface-area 866.1564 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01970756 800.28526801 -1658.30497558 -2783.44073016 1125.13575459 -0.07895054 -1710.72962125 852.70991369 2.00622696 51.000125064421 51.000125064421 102.000250128843 -54.240955690466 -4.634837742105 -58.875793432570 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 -681.5923 -681.3425 -681.3047 -531.4777 -530.9694 -530.5704 -530.4544 -530.3645 -530.2192 -529.9465 -191.8628 -35.4168 -34.1671 -34.0094 -31.9628 -30.8647 -30.5676 -30.3725 -30.2837 -29.9646 -29.6458 -17.2873 -17.2123 -17.1042 -16.4477 -16.2983 -16.0423 -15.9639 -15.7950 -15.6840 -15.0112 -14.9151 -13.7674 -13.2161 -12.9897 -12.8484 -12.7041 -12.5674 -12.4390 -12.2678 -12.0562 -11.8455 -11.7733 -11.3154 -11.0812 -10.7871 -10.5342 -10.1724 -10.1417 -10.0219 -9.9363 2.8085 3.4667 4.4272 4.4952 5.2007 5.9172 6.2388 6.8379 6.8681 7.3540 7.8238 8.4541 8.7138 9.3611 9.3811 9.5441 10.4899 10.7804 12.3559 13.3173 13.9706 15.1362 20.9476 21.8000 22.2524 23.0436 23.5976 23.7950 24.0750 24.3722 24.8401 25.2896 25.8427 25.9976 26.3057 26.4613 26.8545 27.1152 27.6531 27.9942 28.3513 29.0209 29.4404 29.7136 30.2077 30.5140 30.8752 31.3260 31.5720 31.7065 32.0988 32.2140 32.5885 32.8205 32.9593 33.2531 33.4282 33.5355 33.7992 34.0960 34.6887 35.3083 35.5304 36.1078 36.5050 36.7917 36.9749 37.5506 38.1906 38.5612 39.4071 39.8915 41.1259 42.3573 45.0655 46.2037 46.5554 46.8137 46.8686 47.3522 47.6852 47.8534 47.9035 47.9549 48.0465 48.1595 48.4459 48.4908 48.5729 48.6509 48.8071 48.9124 49.0935 49.2417 49.4027 49.6317 49.7490 50.0772 50.3510 51.1856 51.7648 52.4164 52.6347 53.6899 53.9432 54.8214 55.9698 56.6403 62.2323 64.6919 66.0325 66.8166 67.0029 67.7437 68.0600 69.2119 70.2671 70.6508 72.2493 72.8241 73.2517 73.3937 74.0412 75.1112 76.3711 77.7076 79.7543 84.4881 87.5634 88.9750 89.1833 270.6489 688.0997 689.5965 691.4191 693.0903 695.0218 696.7028 698.3524 890.3667 891.4288 899.1288 -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 -0.906077 0.512007 0.505775 0.481880 -0.893741 0.469813 -0.773253 0.521754 0.464289 0.487943 -0.910389 0.476942 -0.905116 0.461522 0.470158 -0.858210 0.483268 0.483907 -0.941832 0.453745 0.453882 0.696402 -0.418624 -0.406635 -0.409411 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 8.9061 0.4880 0.4942 0.5181 8.8937 0.5302 8.7733 0.4782 0.5357 0.5121 8.9104 0.5231 8.9051 0.5385 0.5298 8.8582 0.5167 0.5161 8.9418 0.5463 0.5461 4.3036 9.4186 9.4066 9.4094 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 -0.9061 0.5120 0.5058 0.4819 -0.8937 0.4698 -0.7733 0.5218 0.4643 0.4879 -0.9104 0.4769 -0.9051 0.4615 0.4702 -0.8582 0.4833 0.4839 -0.9418 0.4537 0.4539 0.6964 -0.4186 -0.4066 -0.4094 1.6851 0.7583 0.7710 0.7960 1.6529 0.7923 1.8945 0.7525 0.7708 0.7425 1.6580 0.7577 1.6410 0.7722 0.7963 1.7217 0.7566 0.7511 1.6115 0.8182 0.8200 3.6744 0.9845 0.9920 0.9885 1.6851 0.7583 0.7710 0.7960 1.6529 0.7923 1.8945 0.7525 0.7708 0.7425 1.6580 0.7577 1.6410 0.7722 0.7963 1.7217 0.7566 0.7511 1.6115 0.8182 0.8200 3.6744 0.9845 0.9920 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4843 0.5694 0.5600 0.2721 0.2015 0.5896 0.2048 0.7108 0.7677 0.1374 0.1871 0.7340 0.1050 0.8223 0.7569 0.7721 0.6862 0.1472 0.7431 0.7506 0.6822 0.6728 0.8664 0.9577 0.9430 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 19 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009923635 -857.946711509144 16.23573 -15.75637 0.47936 -1.43207 2.33053 0.89846 8.80548 -7.02305 1.78243 2.05282 5.21785