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:.3747,2.0033,1.0598;.9805,1.3972,1.6328;.9057,2.3232,.22;1.2115,-.2289,2.8305;1.7016,.4012,-2.3074;1.5256,-.2019,-1.5758;-1.416,.4529,.1221;-.3729,1.4058,.7134;.8857,.3424,-2.8494;-2.3175,.6463,.3989;1.8138,.4642,2.4604;2.3687,-.0097,1.8255;.1564,-1.4244,3.4353;-.4153,-.9824,4.0701;-.4271,-1.6321,2.695;1.6169,2.717,-.9955;1.0252,3.2911,-1.4948;1.6724,1.8781,-1.5282;-.678,.0882,-3.6594;-1.1348,-.4213,-2.9788;-.5089,-.5495,-4.3593;-1.1463,-.9597,-.0457;-1.6191,-1.723,1.0429;-1.7504,-1.4601,-1.2173;.2425,-1.1404,-.1443; 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 793.8948642419 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.982e-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:.3747,2.0033,1.0598;.9805,1.3972,1.6328;.9057,2.3232,.22;1.2115,-.2289,2.8305;1.7016,.4012,-2.3074;1.5256,-.2019,-1.5758;-1.416,.4529,.1221;-.3729,1.4058,.7134;.8857,.3424,-2.8494;-2.3175,.6463,.3989;1.8138,.4642,2.4604;2.3687,-.0097,1.8255;.1564,-1.4244,3.4353;-.4153,-.9824,4.0701;-.4271,-1.6321,2.695;1.6169,2.717,-.9955;1.0252,3.2911,-1.4948;1.6724,1.8781,-1.5282;-.678,.0882,-3.6594;-1.1348,-.4213,-2.9788;-.5089,-.5495,-4.3593;-1.1463,-.9597,-.0457;-1.6191,-1.723,1.0429;-1.7504,-1.4601,-1.2173;.2425,-1.1404,-.1443; 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 1758 GEPOL Volume 1152.5331 GEPOL Surface-area 848.9919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02132305 793.89486424 -1651.91618729 -2771.32503842 1119.40885113 -0.07010875 -1710.73202453 852.71070148 2.00622793 50.999970915541 50.999970915541 101.999941831081 -54.241790640324 -4.633777495073 -58.875568135397 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 -681.5394 -681.5239 -681.4557 -531.3886 -530.5601 -530.5474 -530.5310 -530.4442 -530.2026 -530.1829 -191.8796 -35.4623 -34.1746 -34.1100 -31.8872 -30.6915 -30.5902 -30.4090 -30.2100 -29.9624 -29.8889 -17.3081 -17.1463 -17.0856 -16.3033 -16.2773 -16.1897 -16.1324 -15.9163 -15.7121 -15.0923 -14.9489 -13.6591 -13.1462 -13.0347 -12.7908 -12.7281 -12.6068 -12.4467 -12.2858 -12.1915 -11.8512 -11.7768 -11.3978 -11.0588 -10.5798 -10.3952 -10.3305 -10.2388 -10.0956 -10.0620 2.9904 3.7045 4.3282 4.6162 4.9019 5.5521 6.2250 6.4356 6.8040 7.7401 7.7899 8.4931 8.7725 9.2108 9.6388 9.9431 10.4613 11.0077 12.7069 13.5062 13.8636 15.1836 20.9208 21.7791 22.4709 22.9733 23.6446 23.8091 24.5092 24.5995 24.8866 25.1364 25.5137 26.2247 26.2879 26.5585 26.9492 27.2868 27.3663 27.6353 27.9585 28.2858 28.5789 29.3725 30.1617 30.7706 31.0052 31.1305 31.4866 31.7268 32.0782 32.1158 32.1709 32.4360 32.7393 32.9794 33.1919 33.3883 33.7953 34.1047 34.4870 35.0107 35.3083 35.7777 36.3635 36.5483 37.3494 37.4048 38.1653 39.4447 40.5526 41.2056 42.1739 42.7350 44.7500 46.2200 46.5257 46.8319 46.9930 47.6808 47.8515 47.8678 47.9523 48.0407 48.1035 48.2982 48.3176 48.4260 48.5744 48.6879 48.9059 49.0960 49.1917 49.2341 49.3485 49.5720 50.0344 50.1616 50.5485 51.3653 51.6755 52.0245 52.9005 53.3557 53.7504 54.2071 54.8576 56.7663 62.7347 65.7605 65.9110 66.3730 66.6868 67.7743 68.3271 68.4170 68.9035 71.1279 72.9606 73.2106 73.3849 74.2981 74.5929 74.8981 75.5680 78.8148 79.3160 84.1639 87.6485 89.1167 89.2069 270.7737 688.1758 688.9287 692.1970 693.1011 695.5386 696.1864 698.5134 890.4894 890.9567 898.7766 -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 -0.910738 0.506564 0.505697 0.476789 -0.918565 0.458781 -0.768683 0.521743 0.460856 0.484568 -0.903088 0.472764 -0.886973 0.471581 0.474523 -0.904828 0.474669 0.476801 -0.886700 0.469937 0.469328 0.701015 -0.415844 -0.414685 -0.415511 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 8.9107 0.4934 0.4943 0.5232 8.9186 0.5412 8.7687 0.4783 0.5391 0.5154 8.9031 0.5272 8.8870 0.5284 0.5255 8.9048 0.5253 0.5232 8.8867 0.5301 0.5307 4.2990 9.4158 9.4147 9.4155 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9107 0.5066 0.5057 0.4768 -0.9186 0.4588 -0.7687 0.5217 0.4609 0.4846 -0.9031 0.4728 -0.8870 0.4716 0.4745 -0.9048 0.4747 0.4768 -0.8867 0.4699 0.4693 0.7010 -0.4158 -0.4147 -0.4155 1.6758 0.7703 0.7702 0.7980 1.6336 0.7938 1.8747 0.7522 0.8127 0.7457 1.6668 0.7622 1.6691 0.7622 0.7842 1.6652 0.7597 0.7996 1.6607 0.7842 0.7648 3.6617 0.9898 0.9865 0.9831 1.6758 0.7703 0.7702 0.7980 1.6336 0.7938 1.8747 0.7522 0.8127 0.7457 1.6668 0.7622 1.6691 0.7622 0.7842 1.6652 0.7597 0.7996 1.6607 0.7842 0.7648 3.6617 0.9898 0.9865 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5359 0.5192 0.5523 0.2332 0.2494 0.6355 0.1618 0.7402 0.6694 0.1782 0.1933 0.7362 0.9065 0.1450 0.7599 0.7643 0.7112 0.7594 0.6201 0.7232 0.7665 0.8854 0.8965 0.8867 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009514878 -857.947793685284 9.34482 -9.84209 -0.49727 12.10884 -10.82850 1.28034 0.21173 -0.03838 0.17335 1.38441 3.51889 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:.3752,2.0021,1.0599;.9785,1.3957,1.6369;.9116,2.3178,.2224;1.2112,-.228,2.8288;1.697,.4029,-2.3074;1.5219,-.2001,-1.5758;-1.4145,.4521,.1222;-.3738,1.4054,.7122;.8803,.3437,-2.848;-2.3163,.6431,.4002;1.8151,.4639,2.46;2.371,-.0097,1.83;.1526,-1.4226,3.432;-.4208,-.9784,4.0651;-.429,-1.6309,2.6899;1.6185,2.7131,-.996;1.0297,3.2945,-1.4906;1.6666,1.8772,-1.5333;-.681,.0895,-3.6638;-1.1401,-.4178,-2.9836;-.5017,-.5532,-4.3575;-1.1429,-.9604,-.0438;-1.6102,-1.7228,1.0482;-1.7499,-1.4633,-1.2127;.2459,-1.1364,-.1446; 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 794.1971743663 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.982e-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 0.009 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:.3752,2.0021,1.0599;.9785,1.3957,1.6369;.9116,2.3178,.2224;1.2112,-.228,2.8288;1.697,.4029,-2.3074;1.5219,-.2001,-1.5758;-1.4145,.4521,.1222;-.3738,1.4054,.7122;.8803,.3437,-2.848;-2.3163,.6431,.4002;1.8151,.4639,2.46;2.371,-.0097,1.83;.1526,-1.4226,3.432;-.4208,-.9784,4.0651;-.429,-1.6309,2.6899;1.6185,2.7131,-.996;1.0297,3.2945,-1.4906;1.6666,1.8772,-1.5333;-.681,.0895,-3.6638;-1.1401,-.4178,-2.9836;-.5017,-.5532,-4.3575;-1.1429,-.9604,-.0438;-1.6102,-1.7228,1.0482;-1.7499,-1.4633,-1.2127;.2459,-1.1364,-.1446; 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 1757 GEPOL Volume 1152.1455 GEPOL Surface-area 848.5086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02143815 794.19717437 -1652.21861252 -2771.92202820 1119.70341568 -0.06996872 -1710.73555006 852.71411191 2.00622404 50.999971104846 50.999971104846 101.999942209692 -54.242333794861 -4.633926747769 -58.876260542630 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 -681.5535 -681.5255 -681.4563 -531.3824 -530.5513 -530.5308 -530.5262 -530.4548 -530.2031 -530.1878 -191.8836 -35.4677 -34.1826 -34.1150 -31.8769 -30.6928 -30.5903 -30.4068 -30.2163 -29.9651 -29.8898 -17.3096 -17.1364 -17.0831 -16.3055 -16.2763 -16.2046 -16.1263 -15.9187 -15.7147 -15.0975 -14.9512 -13.6633 -13.1489 -13.0364 -12.7939 -12.7264 -12.6084 -12.4440 -12.2885 -12.1951 -11.8537 -11.7802 -11.4029 -11.0624 -10.5757 -10.3917 -10.3285 -10.2421 -10.0964 -10.0645 2.9965 3.7053 4.3296 4.6183 4.9115 5.5591 6.2240 6.4362 6.8080 7.7380 7.7963 8.4987 8.7850 9.2223 9.6376 9.9563 10.4670 11.0105 12.6970 13.4990 13.8616 15.1807 20.9235 21.7834 22.4708 22.9715 23.6345 23.8041 24.5131 24.5843 24.8818 25.1398 25.5112 26.2254 26.2842 26.5543 26.9381 27.2953 27.3654 27.6389 27.9669 28.2878 28.5873 29.3701 30.1689 30.7554 31.0130 31.1288 31.4752 31.7272 32.0752 32.1287 32.1890 32.4558 32.7558 32.9854 33.2128 33.4031 33.8136 34.1026 34.4932 35.0083 35.3154 35.7795 36.3606 36.5399 37.3517 37.3936 38.1715 39.4575 40.5451 41.2068 42.1796 42.7459 44.7559 46.2186 46.5025 46.8365 47.0019 47.6827 47.8509 47.8714 47.9521 48.0391 48.1021 48.3041 48.3112 48.4250 48.5778 48.6943 48.9040 49.1033 49.1805 49.2298 49.3499 49.5628 50.0400 50.1475 50.5490 51.3640 51.6814 52.0399 52.8944 53.3662 53.7522 54.2182 54.8556 56.7676 62.7206 65.7220 65.9367 66.3642 66.7537 67.7967 68.3641 68.4742 68.9419 71.1174 72.9384 73.2313 73.4018 74.2960 74.5782 74.9284 75.6184 78.8016 79.3303 84.1567 87.6658 89.1114 89.1990 270.7761 688.1662 688.9673 692.2133 693.1088 695.5535 696.2174 698.5182 890.4904 890.9486 898.7813 -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 -0.910999 0.506668 0.505551 0.476883 -0.918675 0.458957 -0.768630 0.521732 0.460914 0.484576 -0.903049 0.472752 -0.887632 0.471469 0.474629 -0.905268 0.474469 0.476926 -0.886216 0.469885 0.469451 0.701067 -0.415845 -0.414523 -0.415093 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 8.9110 0.4933 0.4944 0.5231 8.9187 0.5410 8.7686 0.4783 0.5391 0.5154 8.9030 0.5272 8.8876 0.5285 0.5254 8.9053 0.5255 0.5231 8.8862 0.5301 0.5305 4.2989 9.4158 9.4145 9.4151 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 -0.9110 0.5067 0.5056 0.4769 -0.9187 0.4590 -0.7686 0.5217 0.4609 0.4846 -0.9030 0.4728 -0.8876 0.4715 0.4746 -0.9053 0.4745 0.4769 -0.8862 0.4699 0.4695 0.7011 -0.4158 -0.4145 -0.4151 1.6756 0.7700 0.7704 0.7979 1.6336 0.7938 1.8748 0.7521 0.8126 0.7456 1.6668 0.7622 1.6684 0.7623 0.7845 1.6642 0.7599 0.7994 1.6614 0.7839 0.7647 3.6616 0.9903 0.9865 0.9837 1.6756 0.7700 0.7704 0.7979 1.6336 0.7938 1.8748 0.7521 0.8126 0.7456 1.6668 0.7622 1.6684 0.7623 0.7845 1.6642 0.7599 0.7994 1.6614 0.7839 0.7647 3.6616 0.9903 0.9865 0.9837 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5356 0.5196 0.5518 0.2332 0.2490 0.6354 0.1619 0.7397 0.6692 0.1788 0.1937 0.7363 0.9061 0.1451 0.7599 0.7645 0.7099 0.7596 0.6194 0.7241 0.7663 0.8840 0.8977 0.8869 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009523238 -857.947800436565 9.31259 -9.81510 -0.50251 12.11020 -10.83471 1.27550 0.19478 -0.02175 0.17303 1.38179 3.51224 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:.3752,2.0021,1.0599;.9785,1.3957,1.6369;.9116,2.3178,.2224;1.2112,-.228,2.8288;1.697,.4029,-2.3074;1.5219,-.2001,-1.5758;-1.4145,.4521,.1222;-.3738,1.4054,.7122;.8803,.3437,-2.848;-2.3163,.6431,.4002;1.8151,.4639,2.46;2.371,-.0097,1.83;.1526,-1.4226,3.432;-.4208,-.9784,4.0651;-.429,-1.6309,2.6899;1.6185,2.7131,-.996;1.0297,3.2945,-1.4906;1.6666,1.8772,-1.5333;-.681,.0895,-3.6638;-1.1401,-.4178,-2.9836;-.5017,-.5532,-4.3575;-1.1429,-.9604,-.0438;-1.6102,-1.7228,1.0482;-1.7499,-1.4633,-1.2127;.2459,-1.1364,-.1446; 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 794.1971743663 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.982e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 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:.3752,2.0021,1.0599;.9785,1.3957,1.6369;.9116,2.3178,.2224;1.2112,-.228,2.8288;1.697,.4029,-2.3074;1.5219,-.2001,-1.5758;-1.4145,.4521,.1222;-.3738,1.4054,.7122;.8803,.3437,-2.848;-2.3163,.6431,.4002;1.8151,.4639,2.46;2.371,-.0097,1.83;.1526,-1.4226,3.432;-.4208,-.9784,4.0651;-.429,-1.6309,2.6899;1.6185,2.7131,-.996;1.0297,3.2945,-1.4906;1.6666,1.8772,-1.5333;-.681,.0895,-3.6638;-1.1401,-.4178,-2.9836;-.5017,-.5532,-4.3575;-1.1429,-.9604,-.0438;-1.6102,-1.7228,1.0482;-1.7499,-1.4633,-1.2127;.2459,-1.1364,-.1446; 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 1757 GEPOL Volume 1152.1455 GEPOL Surface-area 848.5086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02143220 794.19717437 -1652.21860657 -2771.92146671 1119.70286014 -0.06996834 -1710.73516523 852.71373302 2.00622448 50.999971103654 50.999971103654 101.999942207308 -54.242323550216 -4.633926656554 -58.876250206771 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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25.5112 26.2255 26.2842 26.5548 26.9383 27.2952 27.3656 27.6393 27.9672 28.2878 28.5875 29.3699 30.1687 30.7553 31.0136 31.1286 31.4754 31.7272 32.0751 32.1285 32.1893 32.4556 32.7566 32.9851 33.2127 33.4029 33.8143 34.1032 34.4933 35.0078 35.3151 35.7796 36.3606 36.5397 37.3517 37.3934 38.1714 39.4572 40.5447 41.2066 42.1797 42.7459 44.7557 46.2184 46.5020 46.8357 47.0008 47.6828 47.8528 47.8713 47.9535 48.0387 48.1016 48.3050 48.3129 48.4244 48.5782 48.6948 48.9054 49.1031 49.1803 49.2299 49.3497 49.5624 50.0391 50.1470 50.5494 51.3637 51.6816 52.0400 52.8947 53.3668 53.7518 54.2185 54.8558 56.7673 62.7202 65.7214 65.9364 66.3638 66.7532 67.7965 68.3650 68.4770 68.9421 71.1170 72.9377 73.2306 73.4015 74.2960 74.5789 74.9305 75.6186 78.8014 79.3292 84.1562 87.6657 89.1112 89.1990 270.7761 688.1661 688.9683 692.2110 693.1092 695.5573 696.2173 698.5153 890.4916 890.9486 898.7818 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H 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