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:1.2462,-.3496,1.4345;.6162,-1.0192,1.9105;1.7515,-.8691,.6747;1.1273,2.3622,-2.5528;-2.7514,-.9584,2.5842;-2.7549,-.4328,1.7783;-.277,1.21,.0703;.65,.3089,.9526;-2.866,-.3181,3.2928;-.5731,1.9856,.5638;1.621,2.3352,-1.7308;.9885,1.9724,-1.0886;-.2963,-2.0132,2.544;-1.2047,-1.6225,2.5903;-.3731,-2.7099,1.8865;2.3824,-1.55,-.4366;2.7991,-.8505,-1.0157;1.6392,-1.8792,-.9442;3.4363,.3312,-1.9586;4.2169,.6353,-1.4813;2.7937,1.0761,-1.8888;-1.3622,.5378,-.6499;-1.5861,1.1479,-1.8874;-1.0009,-.7971,-.8669;-2.5667,.5682,.0919; 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 787.6906285510 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 2.045e-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 0.017 sec Total time needed 0.030 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:1.2462,-.3496,1.4345;.6162,-1.0192,1.9105;1.7515,-.8691,.6747;1.1273,2.3622,-2.5528;-2.7514,-.9584,2.5842;-2.7549,-.4328,1.7783;-.277,1.21,.0703;.65,.3089,.9526;-2.866,-.3181,3.2928;-.5731,1.9856,.5638;1.621,2.3352,-1.7308;.9885,1.9724,-1.0886;-.2963,-2.0132,2.544;-1.2047,-1.6225,2.5903;-.3731,-2.7099,1.8865;2.3824,-1.55,-.4366;2.7991,-.8505,-1.0157;1.6392,-1.8792,-.9442;3.4363,.3312,-1.9586;4.2169,.6353,-1.4813;2.7937,1.0761,-1.8888;-1.3622,.5378,-.6499;-1.5861,1.1479,-1.8874;-1.0009,-.7971,-.8669;-2.5667,.5682,.0919; 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 1772 GEPOL Volume 1157.1333 GEPOL Surface-area 864.4205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02130000 787.69062855 -1645.71192855 -2758.52538754 1112.81345899 -0.07428076 -1710.76902521 852.74772522 2.00618421 51.000029446480 51.000029446480 102.000058892960 -54.247676857307 -4.636427466928 -58.884104324235 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 -681.5909 -681.3340 -681.2600 -531.4172 -530.5489 -530.5375 -530.5054 -530.4418 -530.2691 -530.1863 -191.8649 -35.3932 -34.1338 -33.9869 -31.9257 -30.7310 -30.5861 -30.4010 -30.2382 -29.9804 -29.8542 -17.2482 -17.1475 -17.0451 -16.3298 -16.2882 -16.2417 -16.0331 -15.9487 -15.7504 -15.0116 -14.8928 -13.6361 -13.2848 -13.1405 -12.8053 -12.7153 -12.5187 -12.4880 -12.2062 -11.9748 -11.7386 -11.7286 -11.2903 -11.1114 -10.5504 -10.4064 -10.3364 -10.2073 -10.1243 -10.0872 3.0321 3.7529 4.2362 4.7379 5.0983 5.3938 6.3456 6.6244 7.4352 7.4829 7.7708 8.3809 8.8123 9.1340 9.4369 9.9020 10.4065 10.8852 12.4680 13.2420 13.8982 15.1329 20.8591 21.5230 22.3447 23.3095 23.4622 23.5988 24.5554 24.9219 25.1350 25.1949 25.4161 25.5469 26.3420 26.8240 26.9503 27.3059 27.6996 27.7805 28.2777 28.5459 29.0341 29.1142 30.2156 30.8747 31.2110 31.5455 31.7149 31.9985 32.1920 32.2495 32.5600 32.7090 32.9676 33.1819 33.4796 33.5484 33.9841 34.3325 34.9906 35.3141 35.4350 35.5974 36.2423 36.6833 36.8681 37.3831 37.8302 38.2205 38.8279 39.4625 41.2834 42.1905 44.9916 46.0145 46.3862 46.6923 46.9475 47.4518 47.7719 47.8499 47.9333 48.0214 48.1103 48.2343 48.3599 48.4402 48.5199 48.6919 48.8074 49.0141 49.0582 49.3039 49.3267 49.5575 50.1290 50.1804 50.8974 51.0638 51.7827 51.9593 52.9316 53.3841 53.8168 54.4221 54.9873 56.2045 62.3293 65.3761 66.4010 67.4492 67.7268 68.3771 68.5708 68.7267 68.9883 70.8082 72.9988 73.4870 73.6355 74.2487 74.8926 75.4049 76.0369 78.2608 79.3666 84.0943 87.4780 88.9836 89.0972 270.5670 688.5418 689.4883 691.4106 694.5007 695.8476 695.8917 698.5378 890.2947 891.0310 898.7809 -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 -0.907654 0.506738 0.505314 0.463595 -0.890919 0.473552 -0.776848 0.520035 0.471925 0.488374 -0.904627 0.477134 -0.903522 0.478162 0.472645 -0.907271 0.478530 0.471859 -0.911567 0.463437 0.465520 0.703229 -0.406867 -0.412209 -0.418565 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 8.9077 0.4933 0.4947 0.5364 8.8909 0.5264 8.7768 0.4800 0.5281 0.5116 8.9046 0.5229 8.9035 0.5218 0.5274 8.9073 0.5215 0.5281 8.9116 0.5366 0.5345 4.2968 9.4069 9.4122 9.4186 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 -0.9077 0.5067 0.5053 0.4636 -0.8909 0.4736 -0.7768 0.5200 0.4719 0.4884 -0.9046 0.4771 -0.9035 0.4782 0.4726 -0.9073 0.4785 0.4719 -0.9116 0.4634 0.4655 0.7032 -0.4069 -0.4122 -0.4186 1.6828 0.7699 0.7685 0.7708 1.6641 0.7874 1.8856 0.7546 0.7624 0.7435 1.6472 0.7895 1.6669 0.7971 0.7613 1.6622 0.7985 0.7655 1.6398 0.7691 0.8095 3.6613 0.9884 0.9821 0.9893 1.6828 0.7699 0.7685 0.7708 1.6641 0.7874 1.8856 0.7546 0.7624 0.7435 1.6472 0.7895 1.6669 0.7971 0.7613 1.6622 0.7985 0.7655 1.6398 0.7691 0.8095 3.6613 0.9884 0.9821 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5320 0.5144 0.5647 0.2366 0.2532 0.7692 0.7054 0.7642 0.1657 0.1851 0.7342 0.1042 0.8173 0.6807 0.1582 0.6316 0.7607 0.6111 0.7567 0.1870 0.7705 0.6507 0.9550 0.9374 0.8739 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009560246 -857.947610868733 15.04946 -13.99008 1.05938 -2.84868 3.28796 0.43927 8.02334 -6.28720 1.73615 2.08073 5.28881 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:1.2472,-.3479,1.4366;.6227,-1.0249,1.9096;1.7544,-.8596,.6735;1.1356,2.3666,-2.5512;-2.7568,-.953,2.5818;-2.7689,-.4307,1.7695;-.2847,1.2104,.0768;.6446,.3111,.9594;-2.8413,-.3051,3.2893;-.5851,1.986,.5647;1.6239,2.33,-1.7229;.9834,1.9663,-1.0864;-.298,-2.012,2.5383;-1.2042,-1.6142,2.5843;-.3783,-2.7201,1.8889;2.3829,-1.548,-.437;2.7961,-.8533,-1.0233;1.6482,-1.9012,-.9525;3.4406,.3318,-1.9537;4.2183,.6456,-1.4807;2.7947,1.074,-1.8954;-1.364,.5341,-.6492;-1.5983,1.1485,-1.8826;-.9904,-.7971,-.8607;-2.5666,.5642,.0955; 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 787.7780764999 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 0.012 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:1.2472,-.3479,1.4366;.6227,-1.0249,1.9096;1.7544,-.8596,.6735;1.1356,2.3666,-2.5512;-2.7568,-.953,2.5818;-2.7689,-.4307,1.7695;-.2847,1.2104,.0768;.6446,.3111,.9594;-2.8413,-.3051,3.2893;-.5851,1.986,.5647;1.6239,2.33,-1.7229;.9834,1.9663,-1.0864;-.298,-2.012,2.5383;-1.2042,-1.6142,2.5843;-.3783,-2.7201,1.8889;2.3829,-1.548,-.437;2.7961,-.8533,-1.0233;1.6482,-1.9012,-.9525;3.4406,.3318,-1.9537;4.2183,.6456,-1.4807;2.7947,1.074,-1.8954;-1.364,.5341,-.6492;-1.5983,1.1485,-1.8826;-.9904,-.7971,-.8607;-2.5666,.5642,.0955; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1774 GEPOL Volume 1157.4808 GEPOL Surface-area 864.7861 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02168113 787.77807650 -1645.79975763 -2758.76891255 1112.96915492 -0.07365811 -1710.74305806 852.72137693 2.00621575 51.000036584834 51.000036584834 102.000073169668 -54.244193658221 -4.636198554551 -58.880392212772 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 -681.5867 -681.3568 -681.2728 -531.4217 -530.5542 -530.5480 -530.5186 -530.4313 -530.2850 -530.1726 -191.8684 -35.4026 -34.1424 -34.0103 -31.9123 -30.6995 -30.5605 -30.3763 -30.2133 -29.9732 -29.8433 -17.2493 -17.1475 -17.0473 -16.3110 -16.2522 -16.2299 -16.0111 -15.9601 -15.7443 -15.0184 -14.9055 -13.6462 -13.2819 -13.1225 -12.8018 -12.7105 -12.5122 -12.4927 -12.2074 -11.9605 -11.7497 -11.7370 -11.3057 -11.1025 -10.5363 -10.3987 -10.3308 -10.2075 -10.1200 -10.0831 3.0286 3.7435 4.2211 4.7431 5.0757 5.3692 6.3415 6.6117 7.4134 7.4759 7.7614 8.3819 8.7950 9.1008 9.4386 9.8874 10.4138 10.9036 12.4361 13.2458 13.8784 15.1251 20.8851 21.5035 22.3840 23.3127 23.4476 23.5961 24.5453 24.8620 25.1016 25.1798 25.4103 25.5370 26.3376 26.8007 26.9386 27.2788 27.6850 27.7787 28.2387 28.5536 29.0201 29.0657 30.2039 30.8826 31.2245 31.5348 31.7145 31.9958 32.1549 32.2559 32.5713 32.7115 32.9968 33.1668 33.4690 33.5403 33.9634 34.3391 34.9539 35.2804 35.4269 35.5899 36.2086 36.6181 36.8347 37.3442 37.8016 38.2155 38.8063 39.5235 41.2768 42.1853 45.0698 45.9486 46.3406 46.7067 46.9504 47.4544 47.7905 47.8851 47.9504 48.0306 48.1180 48.2507 48.3719 48.4473 48.5202 48.6982 48.8050 49.0300 49.0669 49.2492 49.3230 49.5493 50.0682 50.1473 50.9894 51.0946 51.7907 51.9586 52.9277 53.4073 53.8048 54.4460 55.0076 56.1898 62.2767 65.4233 66.4584 67.4482 67.6808 68.3592 68.5104 68.6882 68.9115 70.7800 72.9523 73.4200 73.5330 74.2520 74.9767 75.3045 76.0372 78.2417 79.3558 84.0601 87.5337 88.9696 89.0483 270.5786 688.5161 689.4504 691.4066 694.4964 695.8404 695.8657 698.5170 890.2937 891.0175 898.8244 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 -0.907837 0.507003 0.505459 0.463859 -0.891328 0.473574 -0.776957 0.520032 0.471756 0.487960 -0.904916 0.477161 -0.903794 0.478011 0.473065 -0.908149 0.478859 0.472105 -0.911646 0.463235 0.465630 0.703102 -0.406642 -0.411064 -0.418479 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 8.9078 0.4930 0.4945 0.5361 8.8913 0.5264 8.7770 0.4800 0.5282 0.5120 8.9049 0.5228 8.9038 0.5220 0.5269 8.9081 0.5211 0.5279 8.9116 0.5368 0.5344 4.2969 9.4066 9.4111 9.4185 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 -0.9078 0.5070 0.5055 0.4639 -0.8913 0.4736 -0.7770 0.5200 0.4718 0.4880 -0.9049 0.4772 -0.9038 0.4780 0.4731 -0.9081 0.4789 0.4721 -0.9116 0.4632 0.4656 0.7031 -0.4066 -0.4111 -0.4185 1.6829 0.7695 0.7685 0.7704 1.6639 0.7878 1.8853 0.7544 0.7625 0.7439 1.6469 0.7895 1.6661 0.7973 0.7611 1.6608 0.7980 0.7653 1.6394 0.7693 0.8095 3.6614 0.9891 0.9841 0.9892 1.6829 0.7695 0.7685 0.7704 1.6639 0.7878 1.8853 0.7544 0.7625 0.7439 1.6469 0.7895 1.6661 0.7973 0.7611 1.6608 0.7980 0.7653 1.6394 0.7693 0.8095 3.6614 0.9891 0.9841 0.9892 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5318 0.5152 0.5642 0.2363 0.2521 0.7690 0.7044 0.7642 0.1658 0.1854 0.7346 0.1045 0.8159 0.6802 0.1585 0.6314 0.7603 0.6108 0.7569 0.1867 0.7707 0.6505 0.9555 0.9392 0.8725 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009556605 -857.947877215983 15.06828 -13.99503 1.07326 -2.84146 3.26786 0.42640 7.96005 -6.28387 1.67619 2.03551 5.17385 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:1.2464,-.3501,1.4339;.6143,-1.0225,1.904;1.745,-.8662,.6695;1.1416,2.3697,-2.5468;-2.7597,-.9412,2.5785;-2.7798,-.4261,1.7593;-.293,1.2103,.0845;.6485,.3175,.9599;-2.8094,-.2824,3.2814;-.5971,1.988,.5652;1.6246,2.3243,-1.7143;.9779,1.9591,-1.0831;-.3008,-2.0103,2.533;-1.2082,-1.6147,2.5752;-.377,-2.7302,1.8943;2.3885,-1.5471,-.438;2.801,-.8496,-1.021;1.6658,-1.9161,-.9643;3.4432,.3342,-1.9531;4.2233,.6496,-1.4867;2.7968,1.0747,-1.8889;-1.3687,.5287,-.6437;-1.6141,1.1461,-1.8731;-.9821,-.7972,-.8552;-2.5712,.5528,.1023; 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 788.0621054264 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 2.053e-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:1.2464,-.3501,1.4339;.6143,-1.0225,1.904;1.745,-.8662,.6695;1.1416,2.3697,-2.5468;-2.7597,-.9412,2.5785;-2.7798,-.4261,1.7593;-.293,1.2103,.0845;.6485,.3175,.9599;-2.8094,-.2824,3.2814;-.5971,1.988,.5652;1.6246,2.3243,-1.7143;.9779,1.9591,-1.0831;-.3008,-2.0103,2.533;-1.2082,-1.6147,2.5752;-.377,-2.7302,1.8943;2.3885,-1.5471,-.438;2.801,-.8496,-1.021;1.6658,-1.9161,-.9643;3.4432,.3342,-1.9531;4.2233,.6496,-1.4867;2.7968,1.0747,-1.8889;-1.3687,.5287,-.6437;-1.6141,1.1461,-1.8731;-.9821,-.7972,-.8552;-2.5712,.5528,.1023; 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 1775 GEPOL Volume 1156.7956 GEPOL Surface-area 864.3032 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02192745 788.06210543 -1646.08403288 -2759.36381821 1113.27978533 -0.07343266 -1710.72726757 852.70534012 2.00623496 51.000050897390 51.000050897390 102.000101794781 -54.242241422714 -4.636202588603 -58.878444011316 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 -681.5927 -681.3743 -681.2799 -531.4181 -530.5522 -530.5447 -530.5125 -530.4299 -530.2879 -530.1701 -191.8749 -35.4155 -34.1572 -34.0248 -31.9050 -30.6793 -30.5457 -30.3627 -30.1962 -29.9683 -29.8382 -17.2507 -17.1417 -17.0524 -16.3053 -16.2342 -16.2244 -16.0019 -15.9671 -15.7373 -15.0249 -14.9158 -13.6559 -13.2806 -13.1080 -12.8017 -12.7032 -12.5174 -12.4938 -12.2105 -11.9523 -11.7617 -11.7374 -11.3148 -11.1034 -10.5318 -10.3939 -10.3194 -10.2073 -10.1176 -10.0838 3.0317 3.7429 4.2139 4.7505 5.0609 5.3572 6.3534 6.6150 7.3881 7.4878 7.7580 8.3859 8.7884 9.0966 9.4560 9.8958 10.4269 10.8915 12.4149 13.2416 13.8586 15.1184 20.8860 21.4997 22.4290 23.3132 23.4429 23.5919 24.5469 24.8343 25.0650 25.1691 25.4195 25.5341 26.3295 26.7775 26.9510 27.2807 27.6796 27.7877 28.2146 28.5485 28.9984 29.0288 30.2179 30.9148 31.2378 31.5293 31.7129 32.0129 32.1079 32.2887 32.5695 32.7443 33.0094 33.1628 33.4569 33.5654 33.9665 34.3648 34.9133 35.2498 35.4155 35.5914 36.1703 36.5378 36.8278 37.3016 37.7982 38.2469 38.7825 39.5971 41.2918 42.1806 45.0926 45.9044 46.3557 46.7151 46.9572 47.4464 47.8145 47.9052 47.9643 48.0345 48.1252 48.2603 48.3825 48.4492 48.5195 48.7015 48.8039 49.0410 49.0970 49.2384 49.3394 49.5384 50.0235 50.1279 51.0263 51.1220 51.7825 51.9806 52.9218 53.4248 53.8107 54.4784 55.0369 56.1920 62.2347 65.4858 66.4761 67.5137 67.6624 68.3586 68.5085 68.6740 68.9353 70.7436 72.9023 73.3925 73.5142 74.2923 75.0294 75.2428 76.0651 78.2448 79.4117 84.0244 87.5486 88.9121 89.1050 270.5894 688.5228 689.4689 691.4371 694.5108 695.8535 695.8749 698.5471 890.2920 891.0214 898.8330 -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 -0.907791 0.507150 0.505431 0.463944 -0.891956 0.473686 -0.777401 0.519792 0.471316 0.487781 -0.904662 0.477197 -0.903683 0.477892 0.473384 -0.908240 0.478769 0.472122 -0.912130 0.463187 0.465857 0.702801 -0.406225 -0.409670 -0.418553 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 8.9078 0.4929 0.4946 0.5361 8.8920 0.5263 8.7774 0.4802 0.5287 0.5122 8.9047 0.5228 8.9037 0.5221 0.5266 8.9082 0.5212 0.5279 8.9121 0.5368 0.5341 4.2972 9.4062 9.4097 9.4186 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 -0.9078 0.5071 0.5054 0.4639 -0.8920 0.4737 -0.7774 0.5198 0.4713 0.4878 -0.9047 0.4772 -0.9037 0.4779 0.4734 -0.9082 0.4788 0.4721 -0.9121 0.4632 0.4659 0.7028 -0.4062 -0.4097 -0.4186 1.6830 0.7691 0.7686 0.7703 1.6634 0.7883 1.8847 0.7546 0.7628 0.7441 1.6472 0.7894 1.6660 0.7975 0.7609 1.6601 0.7981 0.7651 1.6388 0.7694 0.8093 3.6617 0.9897 0.9861 0.9894 1.6830 0.7691 0.7686 0.7703 1.6634 0.7883 1.8847 0.7546 0.7628 0.7441 1.6472 0.7894 1.6660 0.7975 0.7609 1.6601 0.7981 0.7651 1.6388 0.7694 0.8093 3.6617 0.9897 0.9861 0.9894 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5311 0.5157 0.5646 0.2366 0.2514 0.7690 0.7024 0.7646 0.1660 0.1853 0.7348 0.1045 0.8150 0.6799 0.1589 0.6312 0.7601 0.6108 0.7573 0.1867 0.7708 0.6499 0.9562 0.9413 0.8701 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009560444 -857.947976839374 15.12165 -14.01786 1.10380 -2.80589 3.22952 0.42362 7.88006 -6.25570 1.62436 2.00907 5.10665 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:1.2445,-.3514,1.4306;.6188,-1.0316,1.9001;1.7448,-.8601,.6631;1.1444,2.3704,-2.5389;-2.7583,-.9278,2.5735;-2.7814,-.4177,1.7508;-.3007,1.2098,.09;.6387,.3146,.9632;-2.7857,-.2621,3.2712;-.6065,1.9915,.5634;1.6244,2.319,-1.7052;.9749,1.9537,-1.0771;-.3037,-2.01,2.5279;-1.2095,-1.6106,2.5644;-.3788,-2.7357,1.8961;2.3932,-1.5479,-.4387;2.8063,-.8511,-1.0223;1.6779,-1.9248,-.9682;3.4467,.3361,-1.9522;4.2278,.6542,-1.4893;2.7978,1.0745,-1.8849;-1.3746,.5237,-.6379;-1.6278,1.1414,-1.865;-.9795,-.7982,-.8507;-2.5777,.5413,.1091; 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 788.4261663456 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 0.009 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:1.2445,-.3514,1.4306;.6188,-1.0316,1.9001;1.7448,-.8601,.6631;1.1444,2.3704,-2.5389;-2.7583,-.9278,2.5735;-2.7814,-.4177,1.7508;-.3007,1.2098,.09;.6387,.3146,.9632;-2.7857,-.2621,3.2712;-.6065,1.9915,.5634;1.6244,2.319,-1.7052;.9749,1.9537,-1.0771;-.3037,-2.01,2.5279;-1.2095,-1.6106,2.5644;-.3788,-2.7357,1.8961;2.3932,-1.5479,-.4387;2.8063,-.8511,-1.0223;1.6779,-1.9248,-.9682;3.4467,.3361,-1.9522;4.2278,.6542,-1.4893;2.7978,1.0745,-1.8849;-1.3746,.5237,-.6379;-1.6278,1.1414,-1.865;-.9795,-.7982,-.8507;-2.5777,.5413,.1091; 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 1771 GEPOL Volume 1155.6883 GEPOL Surface-area 863.6161 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02212931 788.42616635 -1646.44829566 -2760.09019863 1113.64190297 -0.07323236 -1710.72609092 852.70396161 2.00623683 51.000062472410 51.000062472410 102.000124944819 -54.242292248971 -4.636366566971 -58.878658815942 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 -681.6048 -681.3866 -681.2841 -531.4144 -530.5499 -530.5304 -530.4916 -530.4371 -530.2816 -530.1708 -191.8817 -35.4280 -34.1719 -34.0341 -31.8978 -30.6747 -30.5405 -30.3617 -30.1915 -29.9680 -29.8353 -17.2530 -17.1393 -17.0595 -16.3139 -16.2333 -16.2270 -16.0021 -15.9681 -15.7328 -15.0322 -14.9232 -13.6612 -13.2836 -13.1031 -12.8035 -12.6988 -12.5258 -12.4913 -12.2157 -11.9459 -11.7699 -11.7376 -11.3210 -11.1096 -10.5280 -10.3914 -10.3113 -10.2105 -10.1184 -10.0825 3.0377 3.7525 4.2148 4.7595 5.0603 5.3604 6.3794 6.6190 7.3852 7.4970 7.7606 8.3868 8.7964 9.1115 9.4696 9.8899 10.4331 10.9013 12.3946 13.2266 13.8580 15.1204 20.9068 21.4931 22.4456 23.3122 23.4278 23.5865 24.5413 24.8246 25.0435 25.1806 25.4183 25.5306 26.3259 26.7682 26.9585 27.2788 27.6781 27.7929 28.2075 28.5511 28.9825 29.0146 30.2078 30.9259 31.2459 31.5231 31.7216 32.0364 32.0909 32.3052 32.5658 32.7796 33.0123 33.1724 33.4482 33.5776 33.9663 34.3943 34.9030 35.2341 35.4149 35.5942 36.1543 36.4911 36.8342 37.2947 37.8016 38.2671 38.7894 39.6673 41.2919 42.1820 45.0779 45.8940 46.3860 46.7325 46.9589 47.4553 47.8183 47.9170 47.9677 48.0375 48.1209 48.2593 48.3856 48.4549 48.5183 48.7070 48.8053 49.0514 49.0881 49.2477 49.3476 49.5385 49.9986 50.1002 51.0188 51.1423 51.7727 51.9858 52.9458 53.4490 53.8123 54.5094 55.0572 56.1907 62.2127 65.5390 66.4819 67.6629 67.6666 68.3691 68.5277 68.7127 68.9402 70.7434 72.8893 73.3973 73.5892 74.3449 75.0469 75.2457 76.0605 78.2668 79.4124 84.0070 87.5358 88.9022 89.1345 270.5867 688.5544 689.5113 691.4546 694.5354 695.8641 695.8904 698.5631 890.2865 891.0349 898.8354 -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 -0.908301 0.507258 0.505366 0.464051 -0.892979 0.474130 -0.777807 0.520076 0.470778 0.487822 -0.904479 0.477161 -0.903607 0.477848 0.473612 -0.908209 0.478744 0.472032 -0.912456 0.463121 0.466000 0.702877 -0.405674 -0.408581 -0.418785 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 8.9083 0.4927 0.4946 0.5359 8.8930 0.5259 8.7778 0.4799 0.5292 0.5122 8.9045 0.5228 8.9036 0.5222 0.5264 8.9082 0.5213 0.5280 8.9125 0.5369 0.5340 4.2971 9.4057 9.4086 9.4188 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 -0.9083 0.5073 0.5054 0.4641 -0.8930 0.4741 -0.7778 0.5201 0.4708 0.4878 -0.9045 0.4772 -0.9036 0.4778 0.4736 -0.9082 0.4787 0.4720 -0.9125 0.4631 0.4660 0.7029 -0.4057 -0.4086 -0.4188 1.6823 0.7688 0.7688 0.7701 1.6625 0.7887 1.8843 0.7542 0.7632 0.7441 1.6474 0.7895 1.6660 0.7976 0.7607 1.6601 0.7981 0.7651 1.6383 0.7695 0.8091 3.6614 0.9903 0.9875 0.9897 1.6823 0.7688 0.7688 0.7701 1.6625 0.7887 1.8843 0.7542 0.7632 0.7441 1.6474 0.7895 1.6660 0.7976 0.7607 1.6601 0.7981 0.7651 1.6383 0.7695 0.8091 3.6614 0.9903 0.9875 0.9897 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5305 0.5160 0.5641 0.2370 0.2511 0.7689 0.6997 0.7651 0.1663 0.1855 0.7349 0.1045 0.8144 0.6799 0.1592 0.6309 0.7599 0.6109 0.7576 0.1866 0.7709 0.6494 0.9572 0.9429 0.8672 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009568644 -857.948031405095 15.18869 -14.05410 1.13459 -2.76064 3.19101 0.43038 7.81140 -6.22818 1.58322 1.99477 5.07030 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:1.2375,-.3566,1.4211;.6101,-1.0412,1.886;1.7385,-.8592,.6513;1.1493,2.3729,-2.5157;-2.75,-.8939,2.5635;-2.7773,-.3995,1.7308;-.3219,1.2072,.103;.63,.3146,.9628;-2.7253,-.2103,3.2454;-.63,1.9994,.5587;1.6231,2.3068,-1.6802;.9677,1.9404,-1.0597;-.3095,-2.0116,2.5173;-1.2136,-1.6079,2.5437;-.382,-2.7488,1.9002;2.4069,-1.549,-.4402;2.8202,-.8521,-1.0236;1.7092,-1.943,-.9771;3.4552,.3413,-1.9511;4.2392,.6648,-1.4961;2.8002,1.0748,-1.8754;-1.3906,.5115,-.6255;-1.6572,1.1288,-1.8489;-.9785,-.8026,-.8403;-2.5954,.5146,.1235; 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 789.2515133952 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 2.037e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2375,-.3566,1.4211;.6101,-1.0412,1.886;1.7385,-.8592,.6513;1.1493,2.3729,-2.5157;-2.75,-.8939,2.5635;-2.7773,-.3995,1.7308;-.3219,1.2072,.103;.63,.3146,.9628;-2.7253,-.2103,3.2454;-.63,1.9994,.5587;1.6231,2.3068,-1.6802;.9677,1.9404,-1.0597;-.3095,-2.0116,2.5173;-1.2136,-1.6079,2.5437;-.382,-2.7488,1.9002;2.4069,-1.549,-.4402;2.8202,-.8521,-1.0236;1.7092,-1.943,-.9771;3.4552,.3413,-1.9511;4.2392,.6648,-1.4961;2.8002,1.0748,-1.8754;-1.3906,.5115,-.6255;-1.6572,1.1288,-1.8489;-.9785,-.8026,-.8403;-2.5954,.5146,.1235; 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 1768 GEPOL Volume 1152.7586 GEPOL Surface-area 861.9676 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02245000 789.25151340 -1647.27396339 -2761.73021259 1114.45624920 -0.07302458 -1710.73287618 852.71042619 2.00622958 51.000083970372 51.000083970372 102.000167940744 -54.243139078991 -4.636787660672 -58.879926739663 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 -681.6469 -681.4098 -681.2958 -531.3977 -530.5696 -530.5213 -530.4576 -530.4377 -530.2885 -530.1589 -191.8975 -35.4543 -34.2046 -34.0544 -31.8840 -30.6735 -30.5328 -30.3672 -30.1828 -29.9638 -29.8285 -17.2618 -17.1326 -17.0762 -16.3419 -16.2408 -16.2352 -16.0126 -15.9635 -15.7167 -15.0510 -14.9358 -13.6712 -13.2912 -13.0981 -12.8106 -12.6902 -12.5432 -12.4907 -12.2321 -11.9335 -11.7851 -11.7381 -11.3352 -11.1187 -10.5319 -10.3957 -10.2929 -10.2146 -10.1223 -10.0755 3.0489 3.7723 4.2155 4.7795 5.0588 5.3677 6.4343 6.6296 7.3790 7.5102 7.7694 8.3874 8.8075 9.1552 9.5008 9.8993 10.4380 10.9107 12.3704 13.1840 13.8551 15.1145 20.9288 21.4867 22.4843 23.2964 23.3900 23.5770 24.5293 24.8213 24.9785 25.1860 25.4214 25.5283 26.3082 26.7222 26.9922 27.2880 27.6760 27.8210 28.1804 28.5440 28.9499 28.9890 30.2105 30.9443 31.2544 31.5023 31.7219 32.0505 32.0774 32.3603 32.5655 32.8419 33.0145 33.2104 33.4283 33.6128 33.9735 34.4459 34.8812 35.1924 35.4233 35.6404 36.1163 36.3942 36.8435 37.2814 37.7962 38.3308 38.8006 39.8381 41.2730 42.1964 45.0470 45.8849 46.4315 46.7574 46.9696 47.4632 47.8315 47.9263 47.9726 48.0373 48.1139 48.2545 48.3945 48.4663 48.5108 48.7175 48.8090 49.0693 49.0956 49.2511 49.3628 49.5375 49.9455 50.0650 50.9986 51.1805 51.7195 52.0187 52.9641 53.4755 53.8230 54.5639 55.1183 56.2215 62.1820 65.6131 66.4782 67.6783 67.9696 68.3478 68.6043 68.7960 68.9504 70.7359 72.8667 73.3921 73.7729 74.6139 75.0682 75.2507 76.0559 78.3177 79.4219 83.9851 87.5088 88.8954 89.1591 270.5811 688.6123 689.6191 691.5203 694.5692 695.8520 695.9707 698.6027 890.2605 891.0560 898.8178 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 -0.908731 0.507454 0.505306 0.464430 -0.895634 0.475459 -0.778191 0.520276 0.469643 0.487800 -0.904299 0.477168 -0.903786 0.477978 0.474312 -0.908485 0.478557 0.472139 -0.912879 0.462868 0.466235 0.703557 -0.404447 -0.406732 -0.419998 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 8.9087 0.4925 0.4947 0.5356 8.8956 0.5245 8.7782 0.4797 0.5304 0.5122 8.9043 0.5228 8.9038 0.5220 0.5257 8.9085 0.5214 0.5279 8.9129 0.5371 0.5338 4.2964 9.4044 9.4067 9.4200 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 -0.9087 0.5075 0.5053 0.4644 -0.8956 0.4755 -0.7782 0.5203 0.4696 0.4878 -0.9043 0.4772 -0.9038 0.4780 0.4743 -0.9085 0.4786 0.4721 -0.9129 0.4629 0.4662 0.7036 -0.4044 -0.4067 -0.4200 1.6815 0.7681 0.7691 0.7696 1.6602 0.7891 1.8839 0.7539 0.7640 0.7442 1.6476 0.7895 1.6658 0.7976 0.7602 1.6595 0.7983 0.7646 1.6377 0.7698 0.8087 3.6600 0.9920 0.9898 0.9894 1.6815 0.7681 0.7691 0.7696 1.6602 0.7891 1.8839 0.7539 0.7640 0.7442 1.6476 0.7895 1.6658 0.7976 0.7602 1.6595 0.7983 0.7646 1.6377 0.7698 0.8087 3.6600 0.9920 0.9898 0.9894 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5284 0.5168 0.5644 0.2383 0.2501 0.7687 0.6931 0.7661 0.1674 0.1849 0.7349 0.1043 0.8145 0.6800 0.1595 0.6298 0.7592 0.6113 0.7580 0.1864 0.7711 0.6486 0.9593 0.9457 0.8591 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009591083 -857.948043507783 15.35890 -14.15109 1.20782 -2.64049 3.09695 0.45646 7.65971 -6.17622 1.48348 1.96670 4.99895 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:1.2352,-.3581,1.4194;.6083,-1.0423,1.8859;1.7381,-.8614,.6514;1.1473,2.3738,-2.5094;-2.7413,-.8883,2.5644;-2.7668,-.3958,1.7309;-.3262,1.2049,.1022;.6279,.3115,.9605;-2.7246,-.2064,3.2426;-.6317,1.9991,.556;1.622,2.3063,-1.675;.9676,1.9383,-1.0552;-.3087,-2.014,2.5177;-1.2116,-1.6079,2.546;-.3847,-2.7484,1.8987;2.4098,-1.5476,-.4403;2.823,-.8504,-1.0232;1.7128,-1.9414,-.9766;3.4555,.3426,-1.9532;4.2404,.663,-1.4974;2.8008,1.0758,-1.8718;-1.3942,.5109,-.6273;-1.6557,1.1259,-1.8527;-.9869,-.8052,-.84;-2.6005,.5167,.1199; 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 789.2933538611 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 2.030e-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 0.105 sec Total time needed 0.123 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:1.2352,-.3581,1.4194;.6083,-1.0423,1.8859;1.7381,-.8614,.6514;1.1473,2.3738,-2.5094;-2.7413,-.8883,2.5644;-2.7668,-.3958,1.7309;-.3262,1.2049,.1022;.6279,.3115,.9605;-2.7246,-.2064,3.2426;-.6317,1.9991,.556;1.622,2.3063,-1.675;.9676,1.9383,-1.0552;-.3087,-2.014,2.5177;-1.2116,-1.6079,2.546;-.3847,-2.7484,1.8987;2.4098,-1.5476,-.4403;2.823,-.8504,-1.0232;1.7128,-1.9414,-.9766;3.4555,.3426,-1.9532;4.2404,.663,-1.4974;2.8008,1.0758,-1.8718;-1.3942,.5109,-.6273;-1.6557,1.1259,-1.8527;-.9869,-.8052,-.84;-2.6005,.5167,.1199; 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 1152.6259 GEPOL Surface-area 861.8680 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02245389 789.29335386 -1647.31580776 -2761.79890327 1114.48309551 -0.07308971 -1710.74996909 852.72751519 2.00620941 51.000078644334 51.000078644334 102.000157288668 -54.245395331538 -4.636985146091 -58.882380477629 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 -681.6323 -681.4002 -681.2966 -531.4062 -530.5565 -530.5173 -530.4656 -530.4423 -530.2836 -530.1660 -191.8949 -35.4498 -34.1955 -34.0532 -31.8912 -30.6880 -30.5436 -30.3729 -30.2015 -29.9688 -29.8327 -17.2637 -17.1391 -17.0842 -16.3515 -16.2538 -16.2411 -16.0171 -15.9657 -15.7278 -15.0501 -14.9338 -13.6678 -13.2936 -13.1065 -12.8085 -12.6927 -12.5408 -12.4910 -12.2341 -11.9363 -11.7799 -11.7382 -11.3324 -11.1189 -10.5340 -10.3954 -10.3035 -10.2156 -10.1234 -10.0779 3.0516 3.7822 4.2184 4.7888 5.0652 5.3756 6.4478 6.6320 7.3861 7.5076 7.7753 8.3895 8.8211 9.1608 9.5042 9.9073 10.4427 10.9220 12.3886 13.1842 13.8655 15.1224 20.9260 21.4892 22.4776 23.2982 23.3896 23.5766 24.5332 24.8290 24.9798 25.1891 25.4292 25.5296 26.3078 26.7433 26.9991 27.2969 27.6776 27.8142 28.1849 28.5467 28.9691 29.0014 30.2135 30.9476 31.2481 31.5339 31.7234 32.0704 32.0873 32.3664 32.5746 32.8394 33.0102 33.2102 33.4299 33.6102 33.9777 34.4362 34.8747 35.1936 35.4230 35.6309 36.1226 36.4027 36.8369 37.2962 37.7962 38.3364 38.7955 39.8479 41.2623 42.2027 45.0418 45.9112 46.4341 46.7525 46.9647 47.4654 47.8224 47.9134 47.9683 48.0346 48.1078 48.2522 48.3838 48.4629 48.5093 48.7160 48.8096 49.0666 49.0966 49.2548 49.3615 49.5406 49.9595 50.0752 50.9897 51.1710 51.7078 52.0197 52.9729 53.4747 53.8272 54.5584 55.1236 56.2361 62.2183 65.5907 66.4844 67.6839 68.0546 68.3571 68.6337 68.8068 68.9699 70.7598 72.9072 73.4165 73.8236 74.6310 75.0827 75.2912 76.0676 78.3428 79.4296 84.0171 87.5172 88.9147 89.1452 270.5843 688.6258 689.6451 691.5218 694.5777 695.8547 695.9911 698.5959 890.2635 891.0658 898.8201 -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 -0.909002 0.507473 0.505461 0.464379 -0.896167 0.475924 -0.778047 0.520442 0.469686 0.487938 -0.904208 0.477103 -0.903601 0.478197 0.474109 -0.908377 0.478483 0.472123 -0.912979 0.462931 0.466305 0.703298 -0.404242 -0.407025 -0.420205 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 8.9090 0.4925 0.4945 0.5356 8.8962 0.5241 8.7780 0.4796 0.5303 0.5121 8.9042 0.5229 8.9036 0.5218 0.5259 8.9084 0.5215 0.5279 8.9130 0.5371 0.5337 4.2967 9.4042 9.4070 9.4202 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 -0.9090 0.5075 0.5055 0.4644 -0.8962 0.4759 -0.7780 0.5204 0.4697 0.4879 -0.9042 0.4771 -0.9036 0.4782 0.4741 -0.9084 0.4785 0.4721 -0.9130 0.4629 0.4663 0.7033 -0.4042 -0.4070 -0.4202 1.6811 0.7681 0.7690 0.7697 1.6595 0.7888 1.8840 0.7538 0.7639 0.7440 1.6477 0.7896 1.6662 0.7973 0.7604 1.6596 0.7985 0.7645 1.6377 0.7697 0.8086 3.6604 0.9923 0.9894 0.9891 1.6811 0.7681 0.7690 0.7697 1.6595 0.7888 1.8840 0.7538 0.7639 0.7440 1.6477 0.7896 1.6662 0.7973 0.7604 1.6596 0.7985 0.7645 1.6377 0.7697 0.8086 3.6604 0.9923 0.9894 0.9891 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5279 0.5167 0.5647 0.2389 0.2502 0.7688 0.6924 0.7661 0.1673 0.1844 0.7347 0.1043 0.8154 0.6802 0.1594 0.6295 0.7594 0.6113 0.7581 0.1865 0.7710 0.6486 0.9597 0.9455 0.8586 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009593950 -857.948076907748 15.39152 -14.17917 1.21235 -2.63202 3.09110 0.45908 7.67953 -6.18904 1.49049 1.97537 5.02099 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:1.2291,-.3616,1.4159;.6043,-1.0477,1.8835;1.7366,-.863,.6501;1.1469,2.378,-2.4939;-2.7308,-.8725,2.5664;-2.7545,-.3918,1.7255;-.3387,1.1999,.1026;.6207,.3059,.9578;-2.6898,-.1804,3.2347;-.6409,1.9981,.5511;1.6207,2.303,-1.66;.9648,1.9322,-1.0439;-.3111,-2.018,2.5156;-1.213,-1.6088,2.5433;-.3904,-2.753,1.898;2.4173,-1.5444,-.4394;2.8297,-.8472,-1.0224;1.7263,-1.9455,-.978;3.4583,.3459,-1.9551;4.2439,.6647,-1.4994;2.8023,1.0771,-1.8668;-1.4037,.5072,-.6296;-1.6596,1.1202,-1.8568;-.9998,-.8108,-.8399;-2.6128,.5141,.1148; 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 789.3083339054 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 2.021e-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:1.2291,-.3616,1.4159;.6043,-1.0477,1.8835;1.7366,-.863,.6501;1.1469,2.378,-2.4939;-2.7308,-.8725,2.5664;-2.7545,-.3918,1.7255;-.3387,1.1999,.1026;.6207,.3059,.9578;-2.6898,-.1804,3.2347;-.6409,1.9981,.5511;1.6207,2.303,-1.66;.9648,1.9322,-1.0439;-.3111,-2.018,2.5156;-1.213,-1.6088,2.5433;-.3904,-2.753,1.898;2.4173,-1.5444,-.4394;2.8297,-.8472,-1.0224;1.7263,-1.9455,-.978;3.4583,.3459,-1.9551;4.2439,.6647,-1.4994;2.8023,1.0771,-1.8668;-1.4037,.5072,-.6296;-1.6596,1.1202,-1.8568;-.9998,-.8108,-.8399;-2.6128,.5141,.1148; 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 1764 GEPOL Volume 1152.2843 GEPOL Surface-area 861.9741 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02249605 789.30833391 -1647.33082996 -2761.81208590 1114.48125594 -0.07338022 -1710.74957160 852.72707555 2.00620998 51.000074399903 51.000074399903 102.000148799805 -54.245605681068 -4.637078958623 -58.882684639691 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 -681.6307 -681.3961 -681.2975 -531.4017 -530.5553 -530.5131 -530.4661 -530.4359 -530.2805 -530.1673 -191.8913 -35.4461 -34.1888 -34.0533 -31.8927 -30.6873 -30.5428 -30.3745 -30.1945 -29.9701 -29.8334 -17.2665 -17.1447 -17.0950 -16.3495 -16.2489 -16.2419 -16.0164 -15.9675 -15.7263 -15.0504 -14.9307 -13.6624 -13.2929 -13.1058 -12.8063 -12.6885 -12.5386 -12.4880 -12.2404 -11.9356 -11.7758 -11.7363 -11.3305 -11.1169 -10.5343 -10.3938 -10.2990 -10.2147 -10.1231 -10.0777 3.0518 3.7849 4.2173 4.7970 5.0650 5.3792 6.4484 6.6351 7.3858 7.5024 7.7822 8.3918 8.8300 9.1686 9.5131 9.9176 10.4521 10.9381 12.4135 13.1755 13.8814 15.1296 20.9307 21.4910 22.4772 23.2982 23.3711 23.5776 24.5262 24.8288 24.9581 25.1926 25.4353 25.5337 26.3032 26.7250 27.0120 27.3063 27.6811 27.8162 28.1770 28.5542 28.9874 29.0191 30.2159 30.9527 31.2516 31.5488 31.7207 32.0741 32.0960 32.3887 32.5846 32.8441 33.0039 33.2226 33.4265 33.6129 33.9758 34.4125 34.8531 35.1842 35.4204 35.6251 36.1231 36.3855 36.8226 37.3097 37.7910 38.3492 38.7891 39.8888 41.2439 42.2336 45.0385 45.9337 46.4336 46.7543 46.9639 47.4735 47.8271 47.9140 47.9693 48.0335 48.1140 48.2553 48.3859 48.4628 48.5092 48.7187 48.8147 49.0714 49.0997 49.2524 49.3674 49.5492 49.9565 50.0755 50.9817 51.1660 51.6800 52.0229 52.9775 53.4803 53.8324 54.5649 55.1471 56.2649 62.2700 65.5615 66.4782 67.6850 68.0471 68.3268 68.6711 68.8103 68.9789 70.7934 72.9574 73.4263 73.8668 74.6565 75.0903 75.3151 76.0835 78.3850 79.4422 84.0628 87.5188 88.9260 89.1283 270.5853 688.6441 689.6855 691.5367 694.5949 695.8569 696.0327 698.5940 890.2500 891.0762 898.8137 -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 -0.909061 0.507512 0.505646 0.464365 -0.896450 0.476427 -0.777340 0.520596 0.469818 0.488016 -0.904147 0.476979 -0.903790 0.478226 0.474127 -0.908467 0.478381 0.472229 -0.912982 0.462948 0.466355 0.703238 -0.403878 -0.407601 -0.421145 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 8.9091 0.4925 0.4944 0.5356 8.8964 0.5236 8.7773 0.4794 0.5302 0.5120 8.9041 0.5230 8.9038 0.5218 0.5259 8.9085 0.5216 0.5278 8.9130 0.5371 0.5336 4.2968 9.4039 9.4076 9.4211 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 -0.9091 0.5075 0.5056 0.4644 -0.8964 0.4764 -0.7773 0.5206 0.4698 0.4880 -0.9041 0.4770 -0.9038 0.4782 0.4741 -0.9085 0.4784 0.4722 -0.9130 0.4629 0.4664 0.7032 -0.4039 -0.4076 -0.4211 1.6808 0.7681 0.7689 0.7697 1.6597 0.7886 1.8848 0.7537 0.7638 0.7440 1.6477 0.7898 1.6661 0.7973 0.7604 1.6593 0.7986 0.7642 1.6378 0.7697 0.8086 3.6606 0.9929 0.9885 0.9880 1.6808 0.7681 0.7689 0.7697 1.6597 0.7886 1.8848 0.7537 0.7638 0.7440 1.6477 0.7898 1.6661 0.7973 0.7604 1.6593 0.7986 0.7642 1.6378 0.7697 0.8086 3.6606 0.9929 0.9885 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5269 0.5168 0.5656 0.2397 0.2500 0.7688 0.6910 0.7660 0.1684 0.1833 0.7345 0.1043 0.8175 0.6803 0.1593 0.6284 0.7594 0.6113 0.7582 0.1867 0.7710 0.6486 0.9603 0.9450 0.8562 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009599635 -857.948105065867 15.49524 -14.23945 1.25578 -2.59639 3.05985 0.46345 7.69233 -6.21499 1.47734 1.99357 5.06724 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:1.221,-.3678,1.4132;.599,-1.0572,1.8809;1.7368,-.8645,.6501;1.1471,2.3878,-2.472;-2.7106,-.8493,2.5699;-2.7372,-.3808,1.7219;-.3564,1.189,.1004;.6117,.2964,.9547;-2.6447,-.1488,3.2286;-.6538,1.991,.5446;1.6188,2.3008,-1.6375;.96,1.9221,-1.0291;-.312,-2.027,2.5148;-1.2105,-1.6081,2.5467;-.4014,-2.7583,1.8937;2.4275,-1.5394,-.4369;2.837,-.842,-1.0213;1.743,-1.9504,-.9777;3.4608,.3512,-1.9576;4.2478,.667,-1.5024;2.8044,1.0806,-1.8608;-1.4179,.5018,-.6377;-1.6598,1.1136,-1.8684;-1.0223,-.8209,-.8432;-2.6325,.515,.0989; 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 789.0571191452 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 2.010e-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:1.221,-.3678,1.4132;.599,-1.0572,1.8809;1.7368,-.8645,.6501;1.1471,2.3878,-2.472;-2.7106,-.8493,2.5699;-2.7372,-.3808,1.7219;-.3564,1.189,.1004;.6117,.2964,.9547;-2.6447,-.1488,3.2286;-.6538,1.991,.5446;1.6188,2.3008,-1.6375;.96,1.9221,-1.0291;-.312,-2.027,2.5148;-1.2105,-1.6081,2.5467;-.4014,-2.7583,1.8937;2.4275,-1.5394,-.4369;2.837,-.842,-1.0213;1.743,-1.9504,-.9777;3.4608,.3512,-1.9576;4.2478,.667,-1.5024;2.8044,1.0806,-1.8608;-1.4179,.5018,-.6377;-1.6598,1.1136,-1.8684;-1.0223,-.8209,-.8432;-2.6325,.515,.0989; 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 1768 GEPOL Volume 1152.7474 GEPOL Surface-area 862.5033 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02245131 789.05711915 -1647.07957046 -2761.30125525 1114.22168479 -0.07389186 -1710.74635750 852.72390618 2.00621367 51.000057934109 51.000057934109 102.000115868217 -54.245280811603 -4.637058156935 -58.882338968538 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 -681.6237 -681.3855 -681.2960 -531.4003 -530.5585 -530.5159 -530.4739 -530.4273 -530.2839 -530.1686 -191.8846 -35.4338 -34.1733 -34.0473 -31.8948 -30.6883 -30.5425 -30.3724 -30.1904 -29.9720 -29.8333 -17.2683 -17.1477 -17.1076 -16.3498 -16.2399 -16.2380 -16.0079 -15.9703 -15.7299 -15.0446 -14.9229 -13.6529 -13.2913 -13.1076 -12.7994 -12.6873 -12.5300 -12.4841 -12.2425 -11.9359 -11.7681 -11.7335 -11.3258 -11.1125 -10.5372 -10.3928 -10.2991 -10.2128 -10.1205 -10.0785 3.0460 3.7831 4.2112 4.8053 5.0596 5.3809 6.4415 6.6322 7.3766 7.4932 7.7853 8.3889 8.8313 9.1673 9.5142 9.9210 10.4615 10.9573 12.4545 13.1737 13.8978 15.1347 20.9328 21.4923 22.4737 23.3033 23.3574 23.5861 24.5160 24.8269 24.9346 25.1938 25.4423 25.5415 26.2985 26.7060 27.0220 27.3186 27.6802 27.8133 28.1694 28.5652 29.0186 29.0458 30.2227 30.9471 31.2617 31.5633 31.7117 32.0746 32.1097 32.4066 32.5927 32.8420 32.9925 33.2316 33.4232 33.6064 33.9672 34.3728 34.8185 35.1742 35.4097 35.5984 36.1173 36.3734 36.7895 37.3273 37.7789 38.3530 38.7702 39.9127 41.2053 42.2573 45.0410 45.9500 46.4110 46.7511 46.9662 47.4793 47.8323 47.9102 47.9684 48.0328 48.1206 48.2600 48.3822 48.4588 48.5106 48.7198 48.8215 49.0756 49.1048 49.2387 49.3735 49.5632 49.9645 50.0815 50.9836 51.1550 51.6378 52.0241 52.9716 53.4863 53.8341 54.5637 55.1693 56.2937 62.3462 65.5125 66.4674 67.6720 67.9881 68.2868 68.6750 68.7954 68.9721 70.8299 73.0139 73.4118 73.8891 74.6118 75.0947 75.3454 76.0838 78.4125 79.4585 84.1315 87.5206 88.9234 89.1048 270.5835 688.6519 689.7115 691.5426 694.6103 695.8524 696.0629 698.5796 890.2309 891.0767 898.8034 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 -0.909164 0.507490 0.505992 0.464306 -0.896312 0.477146 -0.776133 0.520576 0.470056 0.488055 -0.904272 0.476815 -0.904007 0.478401 0.474128 -0.908539 0.478293 0.472425 -0.912866 0.462977 0.466396 0.703372 -0.403919 -0.408908 -0.422307 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 0.4925 0.4940 0.5357 8.8963 0.5229 8.7761 0.4794 0.5299 0.5119 8.9043 0.5232 8.9040 0.5216 0.5259 8.9085 0.5217 0.5276 8.9129 0.5370 0.5336 4.2966 9.4039 9.4089 9.4223 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 0.5075 0.5060 0.4643 -0.8963 0.4771 -0.7761 0.5206 0.4701 0.4881 -0.9043 0.4768 -0.9040 0.4784 0.4741 -0.9085 0.4783 0.4724 -0.9129 0.4630 0.4664 0.7034 -0.4039 -0.4089 -0.4223 1.6804 0.7681 0.7685 0.7697 1.6604 0.7881 1.8861 0.7539 0.7636 0.7439 1.6474 0.7899 1.6660 0.7970 0.7604 1.6591 0.7988 0.7638 1.6381 0.7697 0.8085 3.6607 0.9931 0.9867 0.9865 1.6804 0.7681 0.7685 0.7697 1.6604 0.7881 1.8861 0.7539 0.7636 0.7439 1.6474 0.7899 1.6660 0.7970 0.7604 1.6591 0.7988 0.7638 1.6381 0.7697 0.8085 3.6607 0.9931 0.9867 0.9865 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5255 0.5166 0.5671 0.2411 0.2498 0.7689 0.6900 0.7657 0.1695 0.1817 0.7343 0.1045 0.8205 0.6804 0.1590 0.6270 0.7594 0.6113 0.7583 0.1869 0.7710 0.6488 0.9604 0.9438 0.8544 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009602171 -857.948128973869 15.63669 -14.33373 1.30296 -2.54945 3.01827 0.46881 7.76120 -6.28318 1.47802 2.02535 5.14803 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:1.2172,-.3729,1.412;.5975,-1.065,1.8796;1.7363,-.8664,.6491;1.1488,2.3945,-2.4584;-2.6962,-.8303,2.5713;-2.7297,-.366,1.7214;-.3673,1.1805,.0991;.6057,.2892,.954;-2.617,-.1282,3.2262;-.6642,1.9829,.5424;1.6177,2.2998,-1.6229;.9558,1.9158,-1.0204;-.3124,-2.0328,2.5142;-1.2083,-1.6072,2.547;-.407,-2.7626,1.8913;2.4337,-1.5376,-.4353;2.8417,-.8392,-1.0195;1.7528,-1.9523,-.9778;3.4622,.3549,-1.9575;4.2507,.6712,-1.5051;2.805,1.083,-1.8569;-1.4267,.4964,-.6436;-1.6629,1.1108,-1.8744;-1.0329,-.8274,-.8485;-2.6448,.5108,.0875; 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 788.9207524524 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 2.006e-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 0.025 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:1.2172,-.3729,1.412;.5975,-1.065,1.8796;1.7363,-.8664,.6491;1.1488,2.3945,-2.4584;-2.6962,-.8303,2.5713;-2.7297,-.366,1.7214;-.3673,1.1805,.0991;.6057,.2892,.954;-2.617,-.1282,3.2262;-.6642,1.9829,.5424;1.6177,2.2998,-1.6229;.9558,1.9158,-1.0204;-.3124,-2.0328,2.5142;-1.2083,-1.6072,2.547;-.407,-2.7626,1.8913;2.4337,-1.5376,-.4353;2.8417,-.8392,-1.0195;1.7528,-1.9523,-.9778;3.4622,.3549,-1.9575;4.2507,.6712,-1.5051;2.805,1.083,-1.8569;-1.4267,.4964,-.6436;-1.6629,1.1108,-1.8744;-1.0329,-.8274,-.8485;-2.6448,.5108,.0875; 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 1767 GEPOL Volume 1152.8132 GEPOL Surface-area 862.5046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02241635 788.92075245 -1646.94316880 -2761.02593615 1114.08276735 -0.07412736 -1710.74207321 852.71965686 2.00621864 51.000050930963 51.000050930963 102.000101861926 -54.244933865814 -4.637046119295 -58.881979985109 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 -681.6207 -681.3782 -681.2936 -531.4023 -530.5546 -530.5147 -530.4761 -530.4290 -530.2792 -530.1670 -191.8834 -35.4286 -34.1680 -34.0436 -31.8940 -30.6887 -30.5423 -30.3695 -30.1900 -29.9724 -29.8318 -17.2683 -17.1438 -17.1116 -16.3581 -16.2376 -16.2341 -16.0006 -15.9709 -15.7317 -15.0403 -14.9191 -13.6496 -13.2929 -13.1085 -12.7947 -12.6871 -12.5254 -12.4819 -12.2406 -11.9335 -11.7662 -11.7308 -11.3238 -11.1123 -10.5388 -10.3915 -10.2998 -10.2113 -10.1174 -10.0786 3.0430 3.7851 4.2084 4.8130 5.0557 5.3835 6.4463 6.6304 7.3692 7.4942 7.7859 8.3850 8.8300 9.1666 9.5122 9.9149 10.4688 10.9664 12.4662 13.1762 13.8964 15.1329 20.9331 21.4894 22.4719 23.3029 23.3596 23.5952 24.5111 24.8282 24.9206 25.1974 25.4457 25.5487 26.2954 26.7008 27.0279 27.3263 27.6791 27.8069 28.1701 28.5715 29.0337 29.0524 30.2261 30.9381 31.2702 31.5581 31.7087 32.0698 32.1154 32.4189 32.5930 32.8444 32.9884 33.2351 33.4219 33.6012 33.9601 34.3673 34.8031 35.1679 35.4018 35.5919 36.1121 36.3648 36.7750 37.3335 37.7699 38.3575 38.7637 39.9190 41.1898 42.2469 45.0397 45.9502 46.3994 46.7523 46.9687 47.4804 47.8377 47.9073 47.9678 48.0343 48.1205 48.2609 48.3782 48.4564 48.5123 48.7217 48.8258 49.0790 49.1051 49.2311 49.3775 49.5710 49.9693 50.0801 50.9839 51.1529 51.6216 52.0271 52.9677 53.4892 53.8342 54.5654 55.1798 56.2991 62.3670 65.5125 66.4591 67.6696 67.9880 68.2875 68.6803 68.7938 68.9668 70.8326 73.0177 73.3928 73.9029 74.6068 75.1005 75.3594 76.0807 78.4133 79.4714 84.1490 87.5170 88.9059 89.1105 270.5806 688.6577 689.7275 691.5437 694.6214 695.8479 696.0700 698.5761 890.2286 891.0698 898.7989 -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 -0.909363 0.507389 0.506114 0.464195 -0.896485 0.477535 -0.775887 0.520497 0.470176 0.488030 -0.904146 0.476696 -0.903844 0.478509 0.474134 -0.908406 0.478245 0.472477 -0.912828 0.462971 0.466378 0.703598 -0.404133 -0.409212 -0.422643 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 0.4926 0.4939 0.5358 8.8965 0.5225 8.7759 0.4795 0.5298 0.5120 8.9041 0.5233 8.9038 0.5215 0.5259 8.9084 0.5218 0.5275 8.9128 0.5370 0.5336 4.2964 9.4041 9.4092 9.4226 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 0.5074 0.5061 0.4642 -0.8965 0.4775 -0.7759 0.5205 0.4702 0.4880 -0.9041 0.4767 -0.9038 0.4785 0.4741 -0.9084 0.4782 0.4725 -0.9128 0.4630 0.4664 0.7036 -0.4041 -0.4092 -0.4226 1.6799 0.7682 0.7684 0.7698 1.6603 0.7879 1.8864 0.7540 0.7635 0.7439 1.6475 0.7900 1.6664 0.7967 0.7604 1.6593 0.7989 0.7637 1.6381 0.7697 0.8085 3.6605 0.9928 0.9864 0.9860 1.6799 0.7682 0.7684 0.7698 1.6603 0.7879 1.8864 0.7540 0.7635 0.7439 1.6475 0.7900 1.6664 0.7967 0.7604 1.6593 0.7989 0.7637 1.6381 0.7697 0.8085 3.6605 0.9928 0.9864 0.9860 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5246 0.5163 0.5679 0.2420 0.2500 0.7690 0.6893 0.7655 0.1697 0.1809 0.7342 0.1045 0.8215 0.6805 0.1589 0.6265 0.7594 0.6113 0.7584 0.1869 0.7710 0.6489 0.9602 0.9437 0.8537 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009603432 -857.948133953912 15.71771 -14.39416 1.32354 -2.50721 2.98011 0.47291 7.81335 -6.33493 1.47843 2.03989 5.18499 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:1.2172,-.3729,1.412;.5975,-1.065,1.8796;1.7363,-.8664,.6491;1.1488,2.3945,-2.4584;-2.6962,-.8303,2.5713;-2.7297,-.366,1.7214;-.3673,1.1805,.0991;.6057,.2892,.954;-2.617,-.1282,3.2262;-.6642,1.9829,.5424;1.6177,2.2998,-1.6229;.9558,1.9158,-1.0204;-.3124,-2.0328,2.5142;-1.2083,-1.6072,2.547;-.407,-2.7626,1.8913;2.4337,-1.5376,-.4353;2.8417,-.8392,-1.0195;1.7528,-1.9523,-.9778;3.4622,.3549,-1.9575;4.2507,.6712,-1.5051;2.805,1.083,-1.8569;-1.4267,.4964,-.6436;-1.6629,1.1108,-1.8744;-1.0329,-.8274,-.8485;-2.6448,.5108,.0875; 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 788.9207524524 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 2.006e-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 0.011 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:1.2172,-.3729,1.412;.5975,-1.065,1.8796;1.7363,-.8664,.6491;1.1488,2.3945,-2.4584;-2.6962,-.8303,2.5713;-2.7297,-.366,1.7214;-.3673,1.1805,.0991;.6057,.2892,.954;-2.617,-.1282,3.2262;-.6642,1.9829,.5424;1.6177,2.2998,-1.6229;.9558,1.9158,-1.0204;-.3124,-2.0328,2.5142;-1.2083,-1.6072,2.547;-.407,-2.7626,1.8913;2.4337,-1.5376,-.4353;2.8417,-.8392,-1.0195;1.7528,-1.9523,-.9778;3.4622,.3549,-1.9575;4.2507,.6712,-1.5051;2.805,1.083,-1.8569;-1.4267,.4964,-.6436;-1.6629,1.1108,-1.8744;-1.0329,-.8274,-.8485;-2.6448,.5108,.0875; 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 1767 GEPOL Volume 1152.8132 GEPOL Surface-area 862.5046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02243278 788.92075245 -1646.94318523 -2761.02686004 1114.08367481 -0.07412764 -1710.74315934 852.72072656 2.00621740 51.000050929817 51.000050929817 102.000101859635 -54.244963055038 -4.637047172311 -58.882010227348 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 -681.6213 -681.3810 -681.2943 -531.4017 -530.5602 -530.5162 -530.4699 -530.4262 -530.2848 -530.1678 -191.8833 -35.4290 -34.1684 -34.0440 -31.8940 -30.6891 -30.5425 -30.3704 -30.1899 -29.9720 -29.8325 -17.2680 -17.1437 -17.1116 -16.3574 -16.2381 -16.2355 -16.0020 -15.9712 -15.7311 -15.0404 -14.9194 -13.6497 -13.2928 -13.1088 -12.7950 -12.6874 -12.5257 -12.4826 -12.2402 -11.9340 -11.7667 -11.7310 -11.3241 -11.1118 -10.5398 -10.3925 -10.2985 -10.2115 -10.1185 -10.0789 3.0429 3.7851 4.2083 4.8131 5.0552 5.3833 6.4468 6.6302 7.3691 7.4942 7.7854 8.3848 8.8298 9.1667 9.5117 9.9146 10.4686 10.9666 12.4665 13.1763 13.8965 15.1328 20.9329 21.4893 22.4717 23.3026 23.3598 23.5951 24.5112 24.8279 24.9211 25.1966 25.4453 25.5479 26.2954 26.7010 27.0274 27.3259 27.6788 27.8072 28.1698 28.5712 29.0335 29.0526 30.2261 30.9376 31.2700 31.5587 31.7076 32.0700 32.1154 32.4187 32.5925 32.8442 32.9881 33.2355 33.4218 33.6007 33.9597 34.3674 34.8032 35.1676 35.4014 35.5918 36.1119 36.3648 36.7749 37.3336 37.7699 38.3573 38.7637 39.9192 41.1898 42.2472 45.0398 45.9502 46.3993 46.7523 46.9688 47.4801 47.8379 47.9069 47.9672 48.0337 48.1206 48.2601 48.3786 48.4561 48.5112 48.7211 48.8252 49.0783 49.1047 49.2310 49.3773 49.5712 49.9697 50.0803 50.9843 51.1526 51.6214 52.0273 52.9671 53.4889 53.8340 54.5654 55.1795 56.2993 62.3675 65.5127 66.4593 67.6685 67.9892 68.2879 68.6791 68.7933 68.9663 70.8328 73.0180 73.3918 73.9032 74.6078 75.1000 75.3586 76.0802 78.4132 79.4713 84.1495 87.5169 88.9056 89.1105 270.5808 688.6563 689.7268 691.5451 694.6193 695.8472 696.0704 698.5759 890.2275 891.0686 898.7976 -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 -0.909343 0.507409 0.506123 0.464233 -0.896405 0.477538 -0.775810 0.520467 0.470131 0.488010 -0.904225 0.476699 -0.903950 0.478561 0.474162 -0.908429 0.478251 0.472489 -0.912829 0.462981 0.466391 0.703601 -0.404145 -0.409248 -0.422660 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 8.9093 0.4926 0.4939 0.5358 8.8964 0.5225 8.7758 0.4795 0.5299 0.5120 8.9042 0.5233 8.9039 0.5214 0.5258 8.9084 0.5217 0.5275 8.9128 0.5370 0.5336 4.2964 9.4041 9.4092 9.4227 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 -0.9093 0.5074 0.5061 0.4642 -0.8964 0.4775 -0.7758 0.5205 0.4701 0.4880 -0.9042 0.4767 -0.9039 0.4786 0.4742 -0.9084 0.4783 0.4725 -0.9128 0.4630 0.4664 0.7036 -0.4041 -0.4092 -0.4227 1.6799 0.7682 0.7684 0.7697 1.6604 0.7879 1.8864 0.7540 0.7635 0.7439 1.6474 0.7900 1.6663 0.7967 0.7604 1.6593 0.7989 0.7637 1.6381 0.7697 0.8085 3.6605 0.9928 0.9863 0.9860 1.6799 0.7682 0.7684 0.7697 1.6604 0.7879 1.8864 0.7540 0.7635 0.7439 1.6474 0.7900 1.6663 0.7967 0.7604 1.6593 0.7989 0.7637 1.6381 0.7697 0.8085 3.6605 0.9928 0.9863 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5246 0.5163 0.5680 0.2420 0.2499 0.7689 0.6893 0.7656 0.1698 0.1809 0.7342 0.1045 0.8216 0.6804 0.1589 0.6264 0.7594 0.6113 0.7584 0.1869 0.7710 0.6489 0.9602 0.9437 0.8536 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 13 6 7 6 9 6 11 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009603432 -857.948150381263 15.71771 -14.39428 1.32343 -2.50721 2.98012 0.47291 7.81335 -6.33488 1.47848 2.03985 5.18489