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:.6115,2.1104,.8509;.8585,1.4604,1.613;1.4058,2.1453,.176;.3797,.3624,3.2104;1.0666,.4648,-2.4273;1.3652,-.4352,-2.1711;-1.2731,.9936,-.5031;-.1625,1.6857,.3446;.2227,.5806,-1.9684;-1.8912,1.6874,-.7566;1.1771,.4508,2.6759;1.2406,-.3969,2.1806;1.9193,-2.0414,-1.6688;1.1695,-2.5873,-1.9287;1.8456,-1.9927,-.7006;2.4475,2.0937,-.8551;2.4952,2.9568,-1.2814;2.0089,1.4943,-1.5186;1.2278,-1.7916,1.118;1.2119,-2.6186,1.6131;.3355,-1.7045,.7472;-1.9488,-.1831,.0402;-3.2232,-.3314,-.5096;-1.1706,-1.3208,-.2885;-2.0476,-.1191,1.4369; 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 804.3757478495 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 1.959e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6115,2.1104,.8509;.8585,1.4604,1.613;1.4058,2.1453,.176;.3797,.3624,3.2104;1.0666,.4648,-2.4273;1.3652,-.4352,-2.1711;-1.2731,.9936,-.5031;-.1625,1.6857,.3446;.2227,.5806,-1.9684;-1.8912,1.6874,-.7566;1.1771,.4508,2.6759;1.2406,-.3969,2.1806;1.9193,-2.0414,-1.6688;1.1695,-2.5873,-1.9287;1.8456,-1.9927,-.7006;2.4475,2.0937,-.8551;2.4952,2.9568,-1.2814;2.0089,1.4943,-1.5186;1.2278,-1.7916,1.118;1.2119,-2.6186,1.6131;.3355,-1.7045,.7472;-1.9488,-.1831,.0402;-3.2232,-.3314,-.5096;-1.1706,-1.3208,-.2885;-2.0476,-.1191,1.4369; 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 1769 GEPOL Volume 1158.0340 GEPOL Surface-area 854.4595 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02503177 804.37574785 -1662.40077962 -2791.82654551 1129.42576589 -0.07639464 -1710.72137467 852.69634290 2.00624922 51.000021728152 51.000021728152 102.000043456305 -54.239018565605 -4.636391745893 -58.875410311498 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 -681.5933 -681.3519 -681.2629 -531.4670 -530.7735 -530.6508 -530.5283 -530.3096 -530.2820 -530.0828 -191.8308 -35.4007 -34.1528 -33.9933 -31.9479 -30.8254 -30.5849 -30.3590 -30.2409 -30.0041 -29.7564 -17.3146 -17.1401 -17.0300 -16.5258 -16.3079 -16.2500 -15.9110 -15.9011 -15.7128 -14.9862 -14.9229 -13.6802 -13.1106 -12.9913 -12.9036 -12.6692 -12.5814 -12.4298 -12.3004 -12.1052 -11.8368 -11.7874 -11.3116 -10.9906 -10.6683 -10.4736 -10.3956 -10.1185 -10.1037 -10.0128 2.8677 4.0078 4.2119 4.6086 5.1536 5.9875 6.4626 6.8064 7.2618 7.4112 7.7550 8.2374 8.4758 9.0128 9.3058 9.7290 10.2651 11.0062 12.3917 13.1918 14.2014 15.1991 21.2416 22.1473 22.1631 23.2216 23.6250 23.8109 24.0503 24.6858 25.0612 25.1166 25.8115 26.0524 26.1386 26.4950 26.7400 27.1998 27.4937 28.3273 28.7206 28.8185 29.4709 29.7820 30.1339 30.8820 31.0738 31.2429 31.5927 31.7982 32.1204 32.5503 32.6036 32.9313 33.2146 33.3188 33.5320 33.8656 34.3655 34.5507 34.9521 35.3205 35.4898 35.7030 36.1371 36.6900 37.0921 37.4871 37.8235 38.8036 39.2132 39.8244 40.5172 42.3347 45.0307 46.0864 46.2387 46.5987 46.8625 47.2112 47.7136 47.8067 47.9718 48.0473 48.1198 48.2380 48.3432 48.4659 48.6364 48.7293 48.8388 48.9912 49.0960 49.2352 49.5984 49.8272 50.6583 50.7997 50.9751 51.2237 51.7041 51.8874 53.0576 53.6029 53.8363 54.0345 54.6882 57.0884 62.4241 65.4549 66.0513 66.7058 67.7110 68.4631 68.7298 68.9804 69.5547 70.9829 72.5592 72.9136 73.4299 73.9947 74.3374 74.7556 75.1964 78.3513 78.8269 84.2101 87.4700 88.8082 89.1818 270.6087 687.7569 690.9555 691.1874 693.9324 695.5203 695.7743 698.4358 890.1673 891.0705 898.7785 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 -0.909243 0.507013 0.504005 0.475258 -0.929269 0.458436 -0.772248 0.520733 0.459341 0.485186 -0.895808 0.478397 -0.894954 0.462389 0.459736 -0.904240 0.474615 0.474562 -0.881000 0.479208 0.484908 0.705663 -0.405980 -0.422149 -0.414559 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 8.9092 0.4930 0.4960 0.5247 8.9293 0.5416 8.7722 0.4793 0.5407 0.5148 8.8958 0.5216 8.8950 0.5376 0.5403 8.9042 0.5254 0.5254 8.8810 0.5208 0.5151 4.2943 9.4060 9.4221 9.4146 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9092 0.5070 0.5040 0.4753 -0.9293 0.4584 -0.7722 0.5207 0.4593 0.4852 -0.8958 0.4784 -0.8950 0.4624 0.4597 -0.9042 0.4746 0.4746 -0.8810 0.4792 0.4849 0.7057 -0.4060 -0.4221 -0.4146 1.6768 0.7699 0.7727 0.7610 1.6198 0.8165 1.8831 0.7542 0.7984 0.7463 1.6794 0.7936 1.6526 0.7715 0.8063 1.6662 0.7600 0.8018 1.7140 0.7563 0.7771 3.6559 0.9931 0.9823 0.9814 1.6768 0.7699 0.7727 0.7610 1.6198 0.8165 1.8831 0.7542 0.7984 0.7463 1.6794 0.7936 1.6526 0.7715 0.8063 1.6662 0.7600 0.8018 1.7140 0.7563 0.7771 3.6559 0.9931 0.9823 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5357 0.5202 0.5524 0.2347 0.2516 0.7570 0.6656 0.7263 0.1818 0.1517 0.1936 0.7366 0.8454 0.6504 0.1417 0.7705 0.7017 0.1044 0.7596 0.6186 0.7562 0.6739 0.9600 0.8482 0.9409 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010031023 -857.948332709924 20.06351 -18.75803 1.30548 4.11256 -3.65400 0.45857 -1.00642 2.01578 1.00936 1.71271 4.35336 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:.6125,2.1104,.8502;.8588,1.4587,1.6112;1.4068,2.1456,.175;.3804,.3633,3.2093;1.071,.4649,-2.4277;1.3699,-.435,-2.1711;-1.2752,.9954,-.4994;-.1625,1.6874,.3441;.2265,.5801,-1.9704;-1.8935,1.6897,-.7531;1.177,.4481,2.6725;1.2357,-.4007,2.1777;1.9228,-2.0398,-1.6666;1.1779,-2.5883,-1.9334;1.8412,-1.995,-.6992;2.4483,2.0989,-.8566;2.4855,2.96,-1.2881;2.0171,1.4895,-1.5164;1.2251,-1.7922,1.1191;1.2099,-2.6181,1.6147;.3337,-1.7085,.7461;-1.9507,-.1816,.0441;-3.2251,-.3301,-.5066;-1.1716,-1.3186,-.2865;-2.0498,-.1202,1.4403; 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 804.2328818911 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 1.964e-02 Time for diagonalization 0.009 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 0.033 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:.6125,2.1104,.8502;.8588,1.4587,1.6112;1.4068,2.1456,.175;.3804,.3633,3.2093;1.071,.4649,-2.4277;1.3699,-.435,-2.1711;-1.2752,.9954,-.4994;-.1625,1.6874,.3441;.2265,.5801,-1.9704;-1.8935,1.6897,-.7531;1.177,.4481,2.6725;1.2357,-.4007,2.1777;1.9228,-2.0398,-1.6666;1.1779,-2.5883,-1.9334;1.8412,-1.995,-.6992;2.4483,2.0989,-.8566;2.4855,2.96,-1.2881;2.0171,1.4895,-1.5164;1.2251,-1.7922,1.1191;1.2099,-2.6181,1.6147;.3337,-1.7085,.7461;-1.9507,-.1816,.0441;-3.2251,-.3301,-.5066;-1.1716,-1.3186,-.2865;-2.0498,-.1202,1.4403; 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 1766 GEPOL Volume 1158.0668 GEPOL Surface-area 854.6955 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02501030 804.23288189 -1662.25789220 -2791.54502960 1129.28713740 -0.07638863 -1710.72217944 852.69716913 2.00624822 51.000022107483 51.000022107483 102.000044214966 -54.239067290970 -4.636407018961 -58.875474309931 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 -681.5888 -681.3480 -681.2680 -531.4629 -530.7822 -530.6449 -530.5285 -530.3101 -530.2855 -530.0855 -191.8308 -35.3986 -34.1479 -33.9968 -31.9438 -30.8341 -30.5842 -30.3556 -30.2465 -29.9993 -29.7586 -17.3127 -17.1369 -17.0280 -16.5314 -16.3071 -16.2471 -15.9121 -15.9043 -15.7126 -14.9861 -14.9204 -13.6783 -13.1137 -12.9919 -12.9038 -12.6671 -12.5829 -12.4313 -12.3008 -12.1041 -11.8380 -11.7863 -11.3115 -10.9885 -10.6663 -10.4805 -10.3935 -10.1200 -10.1035 -10.0120 2.8692 4.0058 4.2130 4.6069 5.1542 5.9772 6.4657 6.8089 7.2619 7.4169 7.7589 8.2309 8.4949 9.0086 9.3062 9.7348 10.2672 10.9962 12.3840 13.1957 14.1933 15.1922 21.2416 22.1468 22.1548 23.2194 23.6191 23.8127 24.0502 24.6827 25.0555 25.1165 25.8181 26.0495 26.1451 26.4964 26.7498 27.2004 27.4897 28.3203 28.7299 28.8092 29.4806 29.7870 30.1277 30.8853 31.0802 31.2354 31.5880 31.8008 32.1240 32.5482 32.6061 32.9319 33.2010 33.3129 33.5321 33.8693 34.3661 34.5410 34.9356 35.3240 35.4981 35.7027 36.1443 36.6924 37.0880 37.4897 37.8209 38.8019 39.2258 39.8298 40.5301 42.3323 45.0212 46.0873 46.2439 46.6011 46.8689 47.2143 47.7210 47.8011 47.9664 48.0436 48.1191 48.2383 48.3414 48.4688 48.6340 48.7238 48.8402 48.9967 49.0922 49.2367 49.5937 49.8295 50.6469 50.7984 50.9766 51.2188 51.6894 51.8767 53.0542 53.5952 53.8250 54.0226 54.6807 57.0812 62.4185 65.4512 66.0408 66.7356 67.7503 68.4387 68.7302 68.9879 69.5278 70.9742 72.5713 72.9183 73.4487 74.0189 74.3864 74.7578 75.1904 78.3800 78.8291 84.1921 87.4595 88.8035 89.1847 270.6061 687.7537 690.9591 691.2017 693.9266 695.5417 695.7557 698.4432 890.1646 891.0672 898.7652 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 -0.909417 0.506958 0.504000 0.475149 -0.928968 0.458659 -0.772334 0.520595 0.459046 0.485114 -0.896127 0.478620 -0.894959 0.462429 0.459783 -0.904144 0.474645 0.474580 -0.880957 0.479332 0.485042 0.705724 -0.406376 -0.422425 -0.413972 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 8.9094 0.4930 0.4960 0.5249 8.9290 0.5413 8.7723 0.4794 0.5410 0.5149 8.8961 0.5214 8.8950 0.5376 0.5402 8.9041 0.5254 0.5254 8.8810 0.5207 0.5150 4.2943 9.4064 9.4224 9.4140 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 -0.9094 0.5070 0.5040 0.4751 -0.9290 0.4587 -0.7723 0.5206 0.4590 0.4851 -0.8961 0.4786 -0.8950 0.4624 0.4598 -0.9041 0.4746 0.4746 -0.8810 0.4793 0.4850 0.7057 -0.4064 -0.4224 -0.4140 1.6765 0.7699 0.7726 0.7611 1.6201 0.8163 1.8827 0.7544 0.7985 0.7464 1.6790 0.7934 1.6526 0.7713 0.8063 1.6664 0.7599 0.8018 1.7143 0.7562 0.7770 3.6558 0.9926 0.9818 0.9824 1.6765 0.7699 0.7726 0.7611 1.6201 0.8163 1.8827 0.7544 0.7985 0.7464 1.6790 0.7934 1.6526 0.7713 0.8063 1.6664 0.7599 0.8018 1.7143 0.7562 0.7770 3.6558 0.9926 0.9818 0.9824 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5355 0.5201 0.5523 0.2349 0.2516 0.7571 0.6652 0.7272 0.1817 0.1518 0.1939 0.7367 0.8457 0.6496 0.1423 0.7705 0.7016 0.1044 0.7595 0.6187 0.7561 0.6736 0.9594 0.8476 0.9418 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010026188 -857.948369935060 20.07343 -18.77195 1.30149 4.09366 -3.65419 0.43946 -1.03952 2.03353 0.99401 1.69560 4.30986 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:.6138,2.1101,.8486;.8614,1.4563,1.6078;1.4067,2.147,.1716;.3794,.361,3.2049;1.0777,.4614,-2.4296;1.3776,-.4372,-2.1694;-1.2786,.9978,-.4945;-.1628,1.688,.3441;.2329,.5773,-1.9738;-1.897,1.6925,-.7479;1.1762,.4444,2.668;1.2336,-.4048,2.1725;1.9286,-2.0404,-1.6647;1.1857,-2.5899,-1.9342;1.8424,-1.9952,-.6978;2.4483,2.1014,-.8599;2.4849,2.965,-1.2864;2.0135,1.4977,-1.5224;1.2209,-1.7942,1.1196;1.2052,-2.6189,1.6166;.3293,-1.7108,.7472;-1.9535,-.1797,.0491;-3.2281,-.3285,-.502;-1.1735,-1.3164,-.283;-2.0527,-.1201,1.4446; 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 804.0304664441 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 1.966e-02 Time for diagonalization 0.008 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 0.019 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:.6138,2.1101,.8486;.8614,1.4563,1.6078;1.4067,2.147,.1716;.3794,.361,3.2049;1.0777,.4614,-2.4296;1.3776,-.4372,-2.1694;-1.2786,.9978,-.4945;-.1628,1.688,.3441;.2329,.5773,-1.9738;-1.897,1.6925,-.7479;1.1762,.4444,2.668;1.2336,-.4048,2.1725;1.9286,-2.0404,-1.6647;1.1857,-2.5899,-1.9342;1.8424,-1.9952,-.6978;2.4483,2.1014,-.8599;2.4849,2.965,-1.2864;2.0135,1.4977,-1.5224;1.2209,-1.7942,1.1196;1.2052,-2.6189,1.6166;.3293,-1.7108,.7472;-1.9535,-.1797,.0491;-3.2281,-.3285,-.502;-1.1735,-1.3164,-.283;-2.0527,-.1201,1.4446; 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 1765 GEPOL Volume 1158.0622 GEPOL Surface-area 855.0279 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02490847 804.03046644 -1662.05537492 -2791.14163011 1129.08625520 -0.07651891 -1710.72281675 852.69790828 2.00624723 51.000022001545 51.000022001545 102.000044003089 -54.239262045679 -4.636428795794 -58.875690841473 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 -681.5852 -681.3435 -681.2783 -531.4543 -530.7875 -530.6374 -530.5276 -530.3009 -530.2870 -530.0912 -191.8309 -35.3974 -34.1439 -34.0018 -31.9379 -30.8389 -30.5869 -30.3514 -30.2510 -29.9922 -29.7624 -17.3096 -17.1331 -17.0244 -16.5341 -16.3042 -16.2479 -15.9143 -15.9062 -15.7128 -14.9866 -14.9184 -13.6765 -13.1165 -12.9923 -12.9030 -12.6661 -12.5839 -12.4298 -12.3008 -12.1036 -11.8420 -11.7860 -11.3125 -10.9844 -10.6636 -10.4826 -10.3898 -10.1211 -10.1008 -10.0173 2.8698 4.0034 4.2147 4.6063 5.1559 5.9612 6.4682 6.8136 7.2634 7.4190 7.7589 8.2294 8.5109 9.0080 9.3115 9.7423 10.2756 10.9937 12.3779 13.1985 14.1890 15.1898 21.2410 22.1470 22.1625 23.2155 23.6125 23.8014 24.0461 24.6781 25.0545 25.1157 25.8196 26.0485 26.1466 26.4964 26.7517 27.1966 27.4884 28.3085 28.7412 28.8114 29.4704 29.7910 30.1218 30.8803 31.0844 31.2387 31.5834 31.8034 32.1283 32.5428 32.6111 32.9362 33.2110 33.3061 33.5352 33.8648 34.3691 34.5423 34.9304 35.3266 35.4864 35.7025 36.1415 36.6888 37.0868 37.4876 37.8230 38.7891 39.2141 39.8248 40.5442 42.3376 45.0184 46.0860 46.2478 46.6029 46.8740 47.2243 47.7276 47.7988 47.9669 48.0444 48.1187 48.2388 48.3410 48.4709 48.6313 48.7243 48.8378 48.9846 49.0881 49.2364 49.5902 49.8299 50.6474 50.7921 50.9850 51.2126 51.6660 51.8650 53.0482 53.5899 53.8014 54.0178 54.6641 57.0787 62.4144 65.4485 66.0289 66.7370 67.7775 68.4537 68.7399 69.0096 69.5380 70.9717 72.5828 72.9269 73.4650 74.0204 74.4086 74.7942 75.2088 78.4120 78.8330 84.1763 87.4543 88.7993 89.1845 270.6032 687.7553 690.9585 691.2192 693.9202 695.5604 695.7824 698.4551 890.1596 891.0663 898.7546 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 -0.909628 0.506930 0.503944 0.475063 -0.928600 0.458765 -0.772480 0.520503 0.458961 0.485037 -0.896403 0.478721 -0.894853 0.462439 0.459880 -0.904148 0.474581 0.474659 -0.880801 0.479388 0.485099 0.705773 -0.406678 -0.422702 -0.413449 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 8.9096 0.4931 0.4961 0.5249 8.9286 0.5412 8.7725 0.4795 0.5410 0.5150 8.8964 0.5213 8.8949 0.5376 0.5401 8.9041 0.5254 0.5253 8.8808 0.5206 0.5149 4.2942 9.4067 9.4227 9.4134 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 -0.9096 0.5069 0.5039 0.4751 -0.9286 0.4588 -0.7725 0.5205 0.4590 0.4850 -0.8964 0.4787 -0.8949 0.4624 0.4599 -0.9041 0.4746 0.4747 -0.8808 0.4794 0.4851 0.7058 -0.4067 -0.4227 -0.4134 1.6761 0.7699 0.7727 0.7612 1.6204 0.8162 1.8821 0.7544 0.7982 0.7465 1.6787 0.7933 1.6529 0.7713 0.8062 1.6665 0.7600 0.8017 1.7148 0.7561 0.7769 3.6557 0.9921 0.9815 0.9831 1.6761 0.7699 0.7727 0.7612 1.6204 0.8162 1.8821 0.7544 0.7982 0.7465 1.6787 0.7933 1.6529 0.7713 0.8062 1.6665 0.7600 0.8017 1.7148 0.7561 0.7769 3.6557 0.9921 0.9814 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5353 0.5200 0.5521 0.2351 0.2517 0.7571 0.6649 0.7281 0.1817 0.1521 0.1942 0.7367 0.8460 0.6488 0.1430 0.7706 0.7016 0.1043 0.7596 0.6186 0.7561 0.6733 0.9590 0.8470 0.9425 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010019356 -857.948343737819 20.09217 -18.79245 1.29972 4.08725 -3.64316 0.44409 -1.07803 2.06273 0.98470 1.69001 4.29566 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:.6137,2.1102,.8472;.8607,1.4557,1.6063;1.4068,2.1485,.1706;.3787,.3554,3.1993;1.0865,.4597,-2.4296;1.3843,-.4403,-2.1714;-1.2821,.9996,-.4907;-.1631,1.6877,.3429;.2406,.5753,-1.976;-1.9003,1.6945,-.7428;1.1754,.4408,2.6628;1.2348,-.408,2.1659;1.9339,-2.0411,-1.6641;1.1898,-2.5906,-1.9308;1.8514,-1.9949,-.6968;2.4478,2.1085,-.8616;2.4781,2.9704,-1.2922;2.0175,1.4991,-1.5218;1.2159,-1.7974,1.1189;1.1989,-2.6223,1.6166;.3236,-1.7115,.7481;-1.9567,-.1776,.0537;-3.2319,-.3263,-.4963;-1.1771,-1.315,-.278;-2.0553,-.1166,1.4489; 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 803.7872948088 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 1.966e-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 0.024 sec Total time needed 0.037 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:.6137,2.1102,.8472;.8607,1.4557,1.6063;1.4068,2.1485,.1706;.3787,.3554,3.1993;1.0865,.4597,-2.4296;1.3843,-.4403,-2.1714;-1.2821,.9996,-.4907;-.1631,1.6877,.3429;.2406,.5753,-1.976;-1.9003,1.6945,-.7428;1.1754,.4408,2.6628;1.2348,-.408,2.1659;1.9339,-2.0411,-1.6641;1.1898,-2.5906,-1.9308;1.8514,-1.9949,-.6968;2.4478,2.1085,-.8616;2.4781,2.9704,-1.2922;2.0175,1.4991,-1.5218;1.2159,-1.7974,1.1189;1.1989,-2.6223,1.6166;.3236,-1.7115,.7481;-1.9567,-.1776,.0537;-3.2319,-.3263,-.4963;-1.1771,-1.315,-.278;-2.0553,-.1166,1.4489; 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 1766 GEPOL Volume 1157.9785 GEPOL Surface-area 855.3539 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02488052 803.78729481 -1661.81217533 -2790.65668614 1128.84451081 -0.07634909 -1710.72227291 852.69739239 2.00624781 51.000022478449 51.000022478449 102.000044956897 -54.239124118549 -4.636426101827 -58.875550220376 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 -681.5924 -681.3451 -681.2713 -531.4511 -530.7744 -530.6405 -530.5328 -530.3088 -530.2882 -530.0914 -191.8321 -35.3982 -34.1457 -34.0017 -31.9331 -30.8327 -30.5865 -30.3479 -30.2498 -29.9935 -29.7646 -17.3097 -17.1334 -17.0235 -16.5294 -16.3021 -16.2476 -15.9142 -15.9077 -15.7142 -14.9864 -14.9196 -13.6782 -13.1165 -12.9953 -12.9024 -12.6671 -12.5841 -12.4289 -12.2968 -12.1002 -11.8438 -11.7870 -11.3127 -10.9859 -10.6625 -10.4746 -10.3897 -10.1207 -10.1013 -10.0189 2.8688 4.0011 4.2151 4.6069 5.1575 5.9463 6.4696 6.8170 7.2672 7.4094 7.7545 8.2281 8.5186 9.0039 9.3163 9.7497 10.2803 10.9893 12.3771 13.1953 14.1874 15.1873 21.2375 22.1378 22.1555 23.2157 23.6079 23.7890 24.0425 24.6748 25.0507 25.1232 25.8077 26.0407 26.1387 26.4932 26.7513 27.1944 27.4840 28.2991 28.7478 28.8008 29.4688 29.8006 30.1135 30.8693 31.0848 31.2272 31.5859 31.8027 32.1375 32.5465 32.6115 32.9389 33.2028 33.3016 33.5355 33.8554 34.3711 34.5398 34.9305 35.3259 35.4804 35.7139 36.1370 36.6842 37.0837 37.4871 37.8285 38.7780 39.2103 39.7899 40.5550 42.3559 45.0204 46.0841 46.2495 46.6055 46.8812 47.2374 47.7298 47.8034 47.9654 48.0452 48.1197 48.2408 48.3407 48.4735 48.6291 48.7184 48.8344 48.9828 49.0870 49.2349 49.5813 49.8333 50.6455 50.7749 50.9911 51.2027 51.6414 51.8578 53.0454 53.5902 53.7866 54.0055 54.6521 57.0813 62.4152 65.4488 66.0229 66.6947 67.7858 68.4370 68.7425 69.0220 69.5159 70.9693 72.5995 72.9433 73.4703 74.0318 74.4133 74.8197 75.2318 78.4386 78.8466 84.1684 87.4534 88.7981 89.1809 270.6045 687.7553 690.9459 691.2212 693.8974 695.5682 695.7891 698.4584 890.1535 891.0686 898.7496 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 -0.909904 0.506944 0.503929 0.474985 -0.928100 0.458927 -0.772541 0.520481 0.458668 0.484986 -0.896739 0.478816 -0.894671 0.462575 0.459928 -0.904157 0.474622 0.474631 -0.880806 0.479435 0.485090 0.705683 -0.406874 -0.422873 -0.413035 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 8.9099 0.4931 0.4961 0.5250 8.9281 0.5411 8.7725 0.4795 0.5413 0.5150 8.8967 0.5212 8.8947 0.5374 0.5401 8.9042 0.5254 0.5254 8.8808 0.5206 0.5149 4.2943 9.4069 9.4229 9.4130 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 -0.9099 0.5069 0.5039 0.4750 -0.9281 0.4589 -0.7725 0.5205 0.4587 0.4850 -0.8967 0.4788 -0.8947 0.4626 0.4599 -0.9042 0.4746 0.4746 -0.8808 0.4794 0.4851 0.7057 -0.4069 -0.4229 -0.4130 1.6757 0.7698 0.7727 0.7613 1.6209 0.8161 1.8816 0.7544 0.7981 0.7465 1.6782 0.7932 1.6533 0.7712 0.8061 1.6665 0.7599 0.8017 1.7149 0.7561 0.7770 3.6557 0.9918 0.9813 0.9837 1.6757 0.7698 0.7727 0.7613 1.6209 0.8161 1.8816 0.7544 0.7981 0.7465 1.6782 0.7932 1.6533 0.7712 0.8061 1.6665 0.7599 0.8017 1.7149 0.7561 0.7770 3.6557 0.9918 0.9813 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5351 0.5200 0.5518 0.2352 0.2517 0.7571 0.6645 0.7292 0.1817 0.1523 0.1944 0.7367 0.8466 0.6480 0.1437 0.7705 0.7018 0.1039 0.7596 0.6186 0.7560 0.6731 0.9586 0.8465 0.9430 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010012108 -857.948383087026 20.12012 -18.81634 1.30378 4.06348 -3.63321 0.43027 -1.12189 2.09216 0.97027 1.68119 4.27323 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:.6137,2.1103,.8465;.8625,1.4539,1.6037;1.4052,2.1512,.1686;.3811,.357,3.1973;1.0915,.4582,-2.4309;1.3922,-.4404,-2.1707;-1.2853,1.0012,-.4868;-.1643,1.6882,.343;.2451,.5719,-1.9778;-1.9035,1.6961,-.7376;1.1765,.4381,2.6586;1.2306,-.4119,2.1631;1.9397,-2.0399,-1.6605;1.1988,-2.591,-1.9343;1.8508,-1.9972,-.6935;2.4463,2.1127,-.8638;2.4774,2.9739,-1.2958;2.0193,1.5014,-1.5242;1.2113,-1.7999,1.1197;1.1945,-2.6253,1.617;.3205,-1.7158,.7438;-1.9596,-.1759,.0575;-3.2348,-.3248,-.4921;-1.18,-1.3131,-.2748;-2.0576,-.115,1.4528; 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 803.5986951843 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 1.968e-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 0.013 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:.6137,2.1103,.8465;.8625,1.4539,1.6037;1.4052,2.1512,.1686;.3811,.357,3.1973;1.0915,.4582,-2.4309;1.3922,-.4404,-2.1707;-1.2853,1.0012,-.4868;-.1643,1.6882,.343;.2451,.5719,-1.9778;-1.9035,1.6961,-.7376;1.1765,.4381,2.6586;1.2306,-.4119,2.1631;1.9397,-2.0399,-1.6605;1.1988,-2.591,-1.9343;1.8508,-1.9972,-.6935;2.4463,2.1127,-.8638;2.4774,2.9739,-1.2958;2.0193,1.5014,-1.5242;1.2113,-1.7999,1.1197;1.1945,-2.6253,1.617;.3205,-1.7158,.7438;-1.9596,-.1759,.0575;-3.2348,-.3248,-.4921;-1.18,-1.3131,-.2748;-2.0576,-.115,1.4528; 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 1766 GEPOL Volume 1157.9283 GEPOL Surface-area 855.6278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02479217 803.59869518 -1661.62348736 -2790.29056556 1128.66707820 -0.07631620 -1710.72067985 852.69588767 2.00624948 51.000022688606 51.000022688606 102.000045377211 -54.239163131781 -4.636444944413 -58.875608076194 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 -681.5907 -681.3454 -681.2735 -531.4485 -530.7854 -530.6309 -530.5244 -530.2997 -530.2836 -530.0950 -191.8314 -35.3986 -34.1464 -34.0020 -31.9295 -30.8325 -30.5839 -30.3446 -30.2459 -29.9915 -29.7650 -17.3099 -17.1338 -17.0224 -16.5310 -16.3023 -16.2461 -15.9115 -15.9072 -15.7143 -14.9867 -14.9193 -13.6778 -13.1165 -12.9945 -12.9000 -12.6660 -12.5839 -12.4244 -12.2943 -12.0963 -11.8452 -11.7873 -11.3131 -10.9849 -10.6594 -10.4773 -10.3860 -10.1183 -10.0991 -10.0196 2.8690 3.9994 4.2153 4.6078 5.1538 5.9330 6.4713 6.8211 7.2698 7.4115 7.7560 8.2256 8.5352 8.9998 9.3190 9.7538 10.2880 10.9873 12.3796 13.1951 14.1853 15.1807 21.2416 22.1358 22.1582 23.2159 23.6074 23.7797 24.0415 24.6702 25.0467 25.1226 25.8059 26.0415 26.1349 26.4925 26.7550 27.1880 27.4805 28.2914 28.7573 28.7934 29.4671 29.8028 30.1067 30.8655 31.0904 31.2288 31.5787 31.8061 32.1412 32.5405 32.6190 32.9404 33.2051 33.2869 33.5373 33.8517 34.3710 34.5367 34.9212 35.3273 35.4655 35.7092 36.1373 36.6826 37.0821 37.4887 37.8264 38.7664 39.2133 39.7892 40.5655 42.3622 45.0234 46.0888 46.2474 46.6080 46.8845 47.2458 47.7345 47.8084 47.9654 48.0470 48.1229 48.2420 48.3419 48.4763 48.6293 48.7198 48.8340 48.9829 49.0855 49.2348 49.5835 49.8351 50.6444 50.7715 50.9987 51.2008 51.6227 51.8528 53.0427 53.5892 53.7749 53.9993 54.6413 57.0769 62.4243 65.4572 66.0249 66.6981 67.8195 68.4286 68.7465 69.0416 69.5117 70.9637 72.6138 72.9359 73.4852 74.0476 74.4450 74.8368 75.2352 78.4633 78.8613 84.1613 87.4484 88.8009 89.1808 270.6115 687.7534 690.9489 691.2340 693.8925 695.5837 695.7917 698.4637 890.1543 891.0641 898.7412 -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 -0.910141 0.506948 0.503952 0.474852 -0.927700 0.459102 -0.772362 0.520462 0.458365 0.484904 -0.897010 0.479028 -0.894629 0.462597 0.460065 -0.904180 0.474555 0.474689 -0.880919 0.479556 0.485169 0.705418 -0.406871 -0.422829 -0.413022 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 8.9101 0.4931 0.4960 0.5251 8.9277 0.5409 8.7724 0.4795 0.5416 0.5151 8.8970 0.5210 8.8946 0.5374 0.5399 8.9042 0.5254 0.5253 8.8809 0.5204 0.5148 4.2946 9.4069 9.4228 9.4130 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 -0.9101 0.5069 0.5040 0.4749 -0.9277 0.4591 -0.7724 0.5205 0.4584 0.4849 -0.8970 0.4790 -0.8946 0.4626 0.4601 -0.9042 0.4746 0.4747 -0.8809 0.4796 0.4852 0.7054 -0.4069 -0.4228 -0.4130 1.6753 0.7697 0.7728 0.7614 1.6212 0.8159 1.8815 0.7544 0.7981 0.7465 1.6779 0.7931 1.6534 0.7711 0.8059 1.6664 0.7600 0.8016 1.7150 0.7560 0.7770 3.6560 0.9917 0.9813 0.9837 1.6753 0.7697 0.7728 0.7614 1.6212 0.8159 1.8815 0.7544 0.7981 0.7465 1.6779 0.7931 1.6534 0.7711 0.8059 1.6664 0.7600 0.8016 1.7150 0.7560 0.7770 3.6560 0.9917 0.9813 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5350 0.5202 0.5516 0.2353 0.2515 0.7572 0.6642 0.7303 0.1815 0.1526 0.1947 0.7368 0.8473 0.6473 0.1443 0.7705 0.7017 0.1039 0.7596 0.6187 0.7558 0.6726 0.9586 0.8462 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 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010004321 -857.948338401581 20.14412 -18.83570 1.30842 4.04543 -3.62663 0.41881 -1.16165 2.11239 0.95074 1.67071 4.24661 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:.6142,2.1101,.8464;.8616,1.4538,1.6039;1.4062,2.1491,.169;.3805,.3552,3.196;1.0919,.4575,-2.4313;1.3915,-.4407,-2.1683;-1.2854,1.0014,-.4864;-.1644,1.6894,.3426;.2446,.5726,-1.9805;-1.904,1.6963,-.7371;1.1769,.4383,2.6589;1.2329,-.4109,2.1624;1.9403,-2.041,-1.6601;1.1986,-2.5914,-1.9322;1.8509,-1.995,-.6933;2.4469,2.1126,-.8644;2.4764,2.9748,-1.2945;2.0197,1.5016,-1.525;1.2112,-1.8008,1.1181;1.1936,-2.625,1.6169;.3198,-1.7148,.7444;-1.9596,-.1757,.0577;-3.2345,-.3251,-.4924;-1.1798,-1.3125,-.2751;-2.058,-.116,1.4534; 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 803.5720269913 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 1.968e-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 0.024 sec Total time needed 0.036 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:.6142,2.1101,.8464;.8616,1.4538,1.6039;1.4062,2.1491,.169;.3805,.3552,3.196;1.0919,.4575,-2.4313;1.3915,-.4407,-2.1683;-1.2854,1.0014,-.4864;-.1644,1.6894,.3426;.2446,.5726,-1.9805;-1.904,1.6963,-.7371;1.1769,.4383,2.6589;1.2329,-.4109,2.1624;1.9403,-2.041,-1.6601;1.1986,-2.5914,-1.9322;1.8509,-1.995,-.6933;2.4469,2.1126,-.8644;2.4764,2.9748,-1.2945;2.0197,1.5016,-1.525;1.2112,-1.8008,1.1181;1.1936,-2.625,1.6169;.3198,-1.7148,.7444;-1.9596,-.1757,.0577;-3.2345,-.3251,-.4924;-1.1798,-1.3125,-.2751;-2.058,-.116,1.4534; 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 1765 GEPOL Volume 1157.9577 GEPOL Surface-area 855.7343 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02485644 803.57202699 -1661.59688343 -2790.22959177 1128.63270834 -0.07634314 -1710.72226378 852.69740734 2.00624776 51.000020208559 51.000020208559 102.000040417118 -54.239169633984 -4.636429878077 -58.875599512061 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 -681.5910 -681.3456 -681.2713 -531.4508 -530.7828 -530.6379 -530.5262 -530.3026 -530.2898 -530.0977 -191.8312 -35.3987 -34.1468 -34.0003 -31.9308 -30.8347 -30.5852 -30.3475 -30.2494 -29.9918 -29.7670 -17.3109 -17.1334 -17.0230 -16.5337 -16.3032 -16.2483 -15.9145 -15.9082 -15.7150 -14.9863 -14.9188 -13.6768 -13.1168 -12.9935 -12.9014 -12.6672 -12.5846 -12.4266 -12.2941 -12.0985 -11.8449 -11.7873 -11.3126 -10.9857 -10.6612 -10.4772 -10.3875 -10.1220 -10.1003 -10.0212 2.8683 3.9984 4.2151 4.6070 5.1559 5.9306 6.4738 6.8192 7.2690 7.4139 7.7582 8.2237 8.5260 9.0010 9.3159 9.7534 10.2846 10.9847 12.3801 13.1941 14.1889 15.1794 21.2398 22.1434 22.1541 23.2119 23.6125 23.7845 24.0409 24.6683 25.0452 25.1160 25.8051 26.0415 26.1356 26.4935 26.7581 27.1905 27.4779 28.2899 28.7613 28.7927 29.4632 29.8045 30.1057 30.8666 31.0867 31.2307 31.5753 31.8058 32.1385 32.5364 32.6136 32.9416 33.2052 33.2895 33.5358 33.8506 34.3705 34.5395 34.9212 35.3285 35.4725 35.7130 36.1365 36.6823 37.0779 37.4895 37.8258 38.7668 39.2082 39.7908 40.5650 42.3613 45.0188 46.0939 46.2480 46.6076 46.8836 47.2449 47.7294 47.8062 47.9676 48.0451 48.1205 48.2396 48.3395 48.4735 48.6285 48.7172 48.8336 48.9828 49.0864 49.2357 49.5789 49.8360 50.6367 50.7739 51.0018 51.1961 51.6182 51.8495 53.0434 53.5875 53.7744 53.9954 54.6430 57.0754 62.4286 65.4603 66.0189 66.7092 67.8051 68.4270 68.7468 69.0406 69.5108 70.9623 72.6142 72.9499 73.4862 74.0439 74.4327 74.8140 75.2272 78.4603 78.8539 84.1647 87.4445 88.8031 89.1818 270.6119 687.7528 690.9521 691.2270 693.8900 695.5761 695.7880 698.4602 890.1550 891.0643 898.7379 -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 -0.910162 0.506947 0.503972 0.474891 -0.927352 0.459204 -0.772183 0.520445 0.458060 0.484901 -0.896990 0.479047 -0.894835 0.462640 0.460167 -0.904244 0.474515 0.474811 -0.881119 0.479559 0.485291 0.705249 -0.406760 -0.422763 -0.413291 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 8.9102 0.4931 0.4960 0.5251 8.9274 0.5408 8.7722 0.4796 0.5419 0.5151 8.8970 0.5210 8.8948 0.5374 0.5398 8.9042 0.5255 0.5252 8.8811 0.5204 0.5147 4.2948 9.4068 9.4228 9.4133 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 -0.9102 0.5069 0.5040 0.4749 -0.9274 0.4592 -0.7722 0.5204 0.4581 0.4849 -0.8970 0.4790 -0.8948 0.4626 0.4602 -0.9042 0.4745 0.4748 -0.8811 0.4796 0.4853 0.7052 -0.4068 -0.4228 -0.4133 1.6753 0.7697 0.7727 0.7614 1.6214 0.8158 1.8816 0.7544 0.7982 0.7465 1.6780 0.7931 1.6532 0.7711 0.8058 1.6663 0.7600 0.8014 1.7148 0.7560 0.7770 3.6562 0.9919 0.9814 0.9833 1.6753 0.7697 0.7727 0.7614 1.6214 0.8158 1.8816 0.7544 0.7982 0.7465 1.6780 0.7931 1.6532 0.7711 0.8058 1.6663 0.7600 0.8014 1.7148 0.7560 0.7770 3.6562 0.9919 0.9814 0.9833 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5349 0.5203 0.5515 0.2354 0.2514 0.7572 0.6640 0.7310 0.1813 0.1526 0.1948 0.7368 0.8479 0.6474 0.1442 0.7704 0.7015 0.1041 0.7597 0.6187 0.7558 0.6723 0.9587 0.8461 0.9427 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010004626 -857.948412780717 20.14015 -18.83779 1.30237 4.05089 -3.62431 0.42658 -1.15892 2.11371 0.95479 1.67025 4.24545 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:.6152,2.109,.8451;.8649,1.4503,1.6;1.4054,2.1504,.1661;.3804,.351,3.1901;1.1013,.4542,-2.4328;1.3987,-.4433,-2.1643;-1.2897,1.0044,-.4816;-.1653,1.69,.3424;.2501,.5703,-1.9901;-1.9092,1.7,-.7293;1.178,.4347,2.6546;1.2339,-.4137,2.1565;1.9476,-2.0418,-1.6558;1.2086,-2.5939,-1.9302;1.8528,-1.9939,-.6897;2.4475,2.1189,-.8674;2.4676,2.982,-1.2966;2.0235,1.504,-1.5265;1.2053,-1.8056,1.115;1.1847,-2.6272,1.6172;.3133,-1.7151,.7443;-1.9627,-.1731,.0626;-3.2378,-.3232,-.4865;-1.1823,-1.309,-.2725;-2.06,-.1158,1.4588; 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 803.3097335138 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 1.968e-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:.6152,2.109,.8451;.8649,1.4503,1.6;1.4054,2.1504,.1661;.3804,.351,3.1901;1.1013,.4542,-2.4328;1.3987,-.4433,-2.1643;-1.2897,1.0044,-.4816;-.1653,1.69,.3424;.2501,.5703,-1.9901;-1.9092,1.7,-.7293;1.178,.4347,2.6546;1.2339,-.4137,2.1565;1.9476,-2.0418,-1.6558;1.2086,-2.5939,-1.9302;1.8528,-1.9939,-.6897;2.4475,2.1189,-.8674;2.4676,2.982,-1.2966;2.0235,1.504,-1.5265;1.2053,-1.8056,1.115;1.1847,-2.6272,1.6172;.3133,-1.7151,.7443;-1.9627,-.1731,.0626;-3.2378,-.3232,-.4865;-1.1823,-1.309,-.2725;-2.06,-.1158,1.4588; 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 1765 GEPOL Volume 1157.8351 GEPOL Surface-area 856.2369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02478876 803.30973351 -1661.33452227 -2789.69712024 1128.36259797 -0.07637048 -1710.72280628 852.69801752 2.00624696 51.000013531933 51.000013531933 102.000027063866 -54.239294897684 -4.636423417853 -58.875718315537 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 -681.5908 -681.3450 -681.2710 -531.4476 -530.7822 -530.6392 -530.5254 -530.2990 -530.2856 -530.1022 -191.8303 -35.3981 -34.1469 -33.9985 -31.9279 -30.8377 -30.5853 -30.3477 -30.2507 -29.9876 -29.7703 -17.3108 -17.1300 -17.0223 -16.5382 -16.3013 -16.2502 -15.9168 -15.9076 -15.7157 -14.9850 -14.9174 -13.6727 -13.1178 -12.9935 -12.9022 -12.6682 -12.5854 -12.4267 -12.2912 -12.0969 -11.8455 -11.7872 -11.3122 -10.9852 -10.6613 -10.4768 -10.3867 -10.1221 -10.0982 -10.0234 2.8684 3.9943 4.2168 4.6055 5.1594 5.9087 6.4808 6.8193 7.2719 7.4215 7.7632 8.2178 8.5252 9.0024 9.3190 9.7607 10.2865 10.9821 12.3804 13.1910 14.1944 15.1762 21.2430 22.1436 22.1565 23.2068 23.6128 23.7798 24.0370 24.6577 25.0409 25.1102 25.8010 26.0397 26.1364 26.4942 26.7672 27.1918 27.4697 28.2744 28.7757 28.7955 29.4585 29.8130 30.0999 30.8634 31.0851 31.2376 31.5660 31.8091 32.1429 32.5285 32.6112 32.9450 33.1931 33.2835 33.5356 33.8449 34.3697 34.5505 34.9123 35.3316 35.4784 35.7228 36.1322 36.6778 37.0768 37.4916 37.8339 38.7524 39.2047 39.7752 40.5730 42.3679 45.0134 46.1007 46.2519 46.6120 46.8868 47.2588 47.7262 47.8059 47.9701 48.0444 48.1206 48.2361 48.3365 48.4710 48.6290 48.7137 48.8289 48.9832 49.0870 49.2370 49.5667 49.8404 50.6145 50.7641 51.0156 51.1800 51.5830 51.8411 53.0438 53.5844 53.7540 53.9869 54.6352 57.0730 62.4403 65.4690 66.0062 66.7361 67.8026 68.4185 68.7494 69.0566 69.4988 70.9646 72.6264 72.9902 73.5073 74.0527 74.4350 74.8060 75.2306 78.4851 78.8458 84.1597 87.4348 88.8064 89.1823 270.6126 687.7590 690.9599 691.2347 693.8816 695.5771 695.8000 698.4676 890.1530 891.0653 898.7263 -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 -0.910319 0.506958 0.503842 0.474876 -0.926645 0.459358 -0.771965 0.520418 0.457709 0.484815 -0.896914 0.479078 -0.895060 0.462555 0.460430 -0.904200 0.474495 0.474864 -0.881328 0.479608 0.485479 0.705054 -0.406698 -0.422802 -0.413607 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 8.9103 0.4930 0.4962 0.5251 8.9266 0.5406 8.7720 0.4796 0.5423 0.5152 8.8969 0.5209 8.8951 0.5374 0.5396 8.9042 0.5255 0.5251 8.8813 0.5204 0.5145 4.2949 9.4067 9.4228 9.4136 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 -0.9103 0.5070 0.5038 0.4749 -0.9266 0.4594 -0.7720 0.5204 0.4577 0.4848 -0.8969 0.4791 -0.8951 0.4626 0.4604 -0.9042 0.4745 0.4749 -0.8813 0.4796 0.4855 0.7051 -0.4067 -0.4228 -0.4136 1.6750 0.7696 0.7730 0.7614 1.6220 0.8157 1.8814 0.7544 0.7980 0.7466 1.6782 0.7930 1.6531 0.7711 0.8057 1.6665 0.7601 0.8014 1.7148 0.7559 0.7769 3.6564 0.9919 0.9813 0.9830 1.6750 0.7696 0.7730 0.7614 1.6220 0.8157 1.8814 0.7544 0.7980 0.7466 1.6782 0.7930 1.6531 0.7711 0.8057 1.6665 0.7601 0.8014 1.7148 0.7559 0.7769 3.6564 0.9919 0.9813 0.9830 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5347 0.5205 0.5511 0.2355 0.2514 0.7571 0.6635 0.7327 0.1810 0.1530 0.1953 0.7369 0.8492 0.6473 0.1443 0.7706 0.7009 0.1045 0.7597 0.6189 0.7557 0.6718 0.9587 0.8456 0.9422 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009997189 -857.948420849709 20.15312 -18.86376 1.28935 4.03686 -3.60831 0.42855 -1.20100 2.14414 0.94314 1.65396 4.20404 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:.6152,2.109,.8451;.8649,1.4503,1.6;1.4054,2.1504,.1661;.3804,.351,3.1901;1.1013,.4542,-2.4328;1.3987,-.4433,-2.1643;-1.2897,1.0044,-.4816;-.1653,1.69,.3424;.2501,.5703,-1.9901;-1.9092,1.7,-.7293;1.178,.4347,2.6546;1.2339,-.4137,2.1565;1.9476,-2.0418,-1.6558;1.2086,-2.5939,-1.9302;1.8528,-1.9939,-.6897;2.4475,2.1189,-.8674;2.4676,2.982,-1.2966;2.0235,1.504,-1.5265;1.2053,-1.8056,1.115;1.1847,-2.6272,1.6172;.3133,-1.7151,.7443;-1.9627,-.1731,.0626;-3.2378,-.3232,-.4865;-1.1823,-1.309,-.2725;-2.06,-.1158,1.4588; 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 803.3097335138 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 1.968e-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 0.011 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:.6152,2.109,.8451;.8649,1.4503,1.6;1.4054,2.1504,.1661;.3804,.351,3.1901;1.1013,.4542,-2.4328;1.3987,-.4433,-2.1643;-1.2897,1.0044,-.4816;-.1653,1.69,.3424;.2501,.5703,-1.9901;-1.9092,1.7,-.7293;1.178,.4347,2.6546;1.2339,-.4137,2.1565;1.9476,-2.0418,-1.6558;1.2086,-2.5939,-1.9302;1.8528,-1.9939,-.6897;2.4475,2.1189,-.8674;2.4676,2.982,-1.2966;2.0235,1.504,-1.5265;1.2053,-1.8056,1.115;1.1847,-2.6272,1.6172;.3133,-1.7151,.7443;-1.9627,-.1731,.0626;-3.2378,-.3232,-.4865;-1.1823,-1.309,-.2725;-2.06,-.1158,1.4588; 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 1765 GEPOL Volume 1157.8351 GEPOL Surface-area 856.2369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02478936 803.30973351 -1661.33452288 -2789.69713481 1128.36261193 -0.07637040 -1710.72280310 852.69801373 2.00624697 51.000013534079 51.000013534079 102.000027068157 -54.239295385949 -4.636423358919 -58.875718744868 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 -681.5908 -681.3449 -681.2710 -531.4479 -530.7776 -530.6397 -530.5261 -530.3023 -530.2855 -530.1021 -191.8305 -35.3981 -34.1469 -33.9983 -31.9278 -30.8364 -30.5854 -30.3477 -30.2505 -29.9884 -29.7706 -17.3110 -17.1298 -17.0224 -16.5372 -16.3012 -16.2505 -15.9167 -15.9076 -15.7158 -14.9848 -14.9175 -13.6728 -13.1170 -12.9935 -12.9021 -12.6681 -12.5854 -12.4266 -12.2909 -12.0969 -11.8456 -11.7872 -11.3120 -10.9859 -10.6613 -10.4753 -10.3869 -10.1220 -10.0991 -10.0239 2.8686 3.9944 4.2168 4.6052 5.1597 5.9087 6.4812 6.8193 7.2719 7.4215 7.7633 8.2179 8.5254 9.0026 9.3187 9.7607 10.2866 10.9820 12.3802 13.1908 14.1944 15.1761 21.2431 22.1437 22.1566 23.2071 23.6131 23.7800 24.0370 24.6578 25.0408 25.1100 25.8013 26.0398 26.1364 26.4940 26.7673 27.1920 27.4696 28.2743 28.7757 28.7957 29.4585 29.8130 30.0999 30.8634 31.0851 31.2377 31.5668 31.8091 32.1430 32.5284 32.6113 32.9451 33.1931 33.2836 33.5358 33.8450 34.3698 34.5507 34.9124 35.3317 35.4785 35.7230 36.1322 36.6779 37.0769 37.4916 37.8341 38.7523 39.2045 39.7752 40.5728 42.3681 45.0133 46.1006 46.2520 46.6121 46.8869 47.2590 47.7261 47.8068 47.9703 48.0445 48.1207 48.2365 48.3366 48.4712 48.6289 48.7135 48.8289 48.9832 49.0870 49.2370 49.5667 49.8405 50.6142 50.7635 51.0156 51.1800 51.5829 51.8412 53.0437 53.5847 53.7542 53.9870 54.6354 57.0729 62.4399 65.4688 66.0061 66.7361 67.8030 68.4184 68.7495 69.0571 69.4987 70.9645 72.6262 72.9904 73.5075 74.0528 74.4351 74.8058 75.2304 78.4850 78.8461 84.1592 87.4347 88.8064 89.1822 270.6124 687.7597 690.9611 691.2345 693.8806 695.5774 695.7995 698.4672 890.1530 891.0654 898.7263 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 -0.910335 0.506957 0.503850 0.474875 -0.926614 0.459356 -0.772019 0.520434 0.457684 0.484827 -0.896933 0.479082 -0.895068 0.462564 0.460432 -0.904202 0.474486 0.474880 -0.881269 0.479581 0.485475 0.705063 -0.406690 -0.422807 -0.413611 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 8.9103 0.4930 0.4962 0.5251 8.9266 0.5406 8.7720 0.4796 0.5423 0.5152 8.8969 0.5209 8.8951 0.5374 0.5396 8.9042 0.5255 0.5251 8.8813 0.5204 0.5145 4.2949 9.4067 9.4228 9.4136 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 -0.9103 0.5070 0.5038 0.4749 -0.9266 0.4594 -0.7720 0.5204 0.4577 0.4848 -0.8969 0.4791 -0.8951 0.4626 0.4604 -0.9042 0.4745 0.4749 -0.8813 0.4796 0.4855 0.7051 -0.4067 -0.4228 -0.4136 1.6749 0.7696 0.7730 0.7614 1.6220 0.8157 1.8813 0.7544 0.7980 0.7466 1.6781 0.7931 1.6531 0.7711 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