Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0124,.0298,-.264;-1.3034,-.1405,-1.4761;-1.7673,1.3562,.2011;-3.3901,-.0541,-.5434;-1.5589,-.9682,.6522;-1.9738,-.8828,1.5148;1.1472,.5504,1.918;.2064,1.7269,.3839;1.4998,-1.5025,1.552;1.6589,-.5769,-1.3072;.7243,-.5143,-1.5384;3.571,1.3354,-2.1863;3.3736,2.061,-1.589;1.6918,-1.1961,-.5416;2.9423,.6462,-1.9219;1.1608,1.645,.5106;1.4223,.9757,-.1456;1.1186,-.1452,2.6102;.1779,-.296,2.747;1.6575,-2.2001,.8772;.7993,-2.6232,.7747; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 640.6158993220 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 2.282e-02 Time for diagonalization 0.006 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 0.020 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0124,.0298,-.264;-1.3034,-.1405,-1.4761;-1.7673,1.3562,.2011;-3.3901,-.0541,-.5434;-1.5589,-.9682,.6522;-1.9738,-.8828,1.5148;1.1472,.5504,1.918;.2064,1.7269,.3839;1.4998,-1.5025,1.552;1.6589,-.5769,-1.3072;.7243,-.5143,-1.5384;3.571,1.3354,-2.1863;3.3736,2.061,-1.589;1.6918,-1.1961,-.5416;2.9423,.6462,-1.9219;1.1608,1.645,.5106;1.4223,.9757,-.1456;1.1186,-.1452,2.6102;.1779,-.296,2.747;1.6575,-2.2001,.8772;.7993,-2.6232,.7747; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1531 GEPOL Volume 1048.7253 GEPOL Surface-area 792.2954 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26682450 640.61589932 -1421.88272382 -2374.22692082 952.34419700 -0.12251687 -1557.81765395 776.55082946 2.00607300 45.999931142764 45.999931142764 91.999862285528 -49.194243505652 -4.177708693210 -53.371952198862 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2203 -681.1870 -680.9778 -530.1381 -530.0723 -530.0530 -530.0507 -529.5822 -529.4270 -191.3948 -35.0514 -33.8091 -33.6695 -30.4112 -30.0456 -29.9759 -29.6494 -29.5181 -29.2916 -16.8014 -15.9530 -15.8755 -15.7878 -15.7010 -15.4988 -15.3598 -14.6712 -14.5347 -12.8800 -12.7608 -12.6490 -12.4149 -12.2879 -12.2266 -12.1595 -11.6547 -11.5387 -11.3895 -11.0409 -10.5762 -10.0374 -10.0096 -9.9627 -9.8276 -9.6547 -9.4177 2.9286 4.1202 4.8272 5.3958 5.5727 6.2492 7.2915 7.6313 7.7758 8.4305 8.5057 9.0229 9.2229 9.6398 10.5798 12.9485 13.2898 13.9732 15.5549 22.2978 23.6307 23.8020 23.8526 24.2477 24.6779 25.2249 25.5027 25.9005 26.3648 26.6085 26.7801 27.1073 27.5082 28.1895 28.4450 28.9249 29.7113 30.1927 30.5145 30.7035 31.0582 31.4358 31.7732 32.0652 32.2934 32.5420 33.1417 33.2713 33.3352 33.7658 33.9779 34.5298 34.7158 35.0181 35.4300 35.4934 36.1637 36.6116 36.8328 37.6286 37.9082 39.6905 40.1551 42.0037 43.8021 44.8396 46.6779 47.0257 47.3845 47.7780 48.0571 48.2191 48.4903 48.6813 48.7397 48.7847 48.9436 48.9465 49.2028 49.2566 49.2614 49.4594 49.4886 49.5969 49.8823 50.0890 50.2251 50.7676 52.0645 52.7387 53.4093 53.8502 54.2883 54.6524 55.8608 57.5649 63.9918 65.6318 66.6494 67.5418 67.7256 68.2361 68.7675 69.2824 70.2034 72.4035 73.3270 74.0579 74.4223 74.5011 74.6629 75.3032 83.9130 87.1182 89.3444 89.4166 271.0309 687.3722 691.2195 693.1167 694.0248 694.5339 696.2677 890.0714 891.0204 898.0818 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.650512 -0.426501 -0.437265 -0.422624 -0.762220 0.462284 0.455813 0.463270 0.456368 -0.922965 0.459385 -0.946407 0.443905 0.460424 0.451156 -0.918980 0.448505 -0.911868 0.454721 -0.912028 0.454516 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3495 9.4265 9.4373 9.4226 8.7622 0.5377 0.5442 0.5367 0.5436 8.9230 0.5406 8.9464 0.5561 0.5396 0.5488 8.9190 0.5515 8.9119 0.5453 8.9120 0.5455 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6505 -0.4265 -0.4373 -0.4226 -0.7622 0.4623 0.4558 0.4633 0.4564 -0.9230 0.4594 -0.9464 0.4439 0.4604 0.4512 -0.9190 0.4485 -0.9119 0.4547 -0.9120 0.4545 3.7388 0.9670 0.9621 0.9682 1.8465 0.7621 0.8191 0.7978 0.8198 1.6439 0.7984 1.5256 0.7900 0.8167 0.8175 1.6264 0.8231 1.6307 0.7840 1.6319 0.7829 3.7388 0.9670 0.9621 0.9682 1.8465 0.7621 0.8191 0.7978 0.8198 1.6439 0.7984 1.5256 0.7900 0.8167 0.8175 1.6264 0.8231 1.6307 0.7840 1.6319 0.7829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8625 0.8486 0.9347 1.0348 0.7530 0.1515 0.6676 0.7212 0.1575 0.6615 0.7264 0.6504 0.1165 0.7889 0.7175 0.1641 0.6969 0.7698 0.7717 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.007761541 -781.205648335984 19.30808 -20.09851 -0.79043 -2.36751 1.94088 -0.42663 5.47811 -3.56887 1.90924 2.10998 5.36314 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0113,.0311,-.2652;-1.2989,-.1424,-1.4743;-1.7718,1.36,.1949;-3.3882,-.0587,-.5467;-1.5568,-.962,.6569;-1.9753,-.8756,1.5176;1.1474,.5488,1.919;.2066,1.7287,.3835;1.4997,-1.5046,1.5517;1.6584,-.5792,-1.3098;.7225,-.5136,-1.535;3.5696,1.3355,-2.1848;3.372,2.0607,-1.5868;1.6937,-1.1956,-.542;2.9381,.6473,-1.9243;1.1605,1.6439,.5118;1.4214,.9757,-.1456;1.1189,-.1474,2.6105;.1783,-.299,2.7473;1.6593,-2.2011,.8763;.8017,-2.626,.7733; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 640.6298640635 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 2.280e-02 Time for diagonalization 0.006 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 0.016 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0113,.0311,-.2652;-1.2989,-.1424,-1.4743;-1.7718,1.36,.1949;-3.3882,-.0587,-.5467;-1.5568,-.962,.6569;-1.9753,-.8756,1.5176;1.1474,.5488,1.919;.2066,1.7287,.3835;1.4997,-1.5046,1.5517;1.6584,-.5792,-1.3098;.7225,-.5136,-1.535;3.5696,1.3355,-2.1848;3.372,2.0607,-1.5868;1.6937,-1.1956,-.542;2.9381,.6473,-1.9243;1.1605,1.6439,.5118;1.4214,.9757,-.1456;1.1189,-.1474,2.6105;.1783,-.299,2.7473;1.6593,-2.2011,.8763;.8017,-2.626,.7733; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1531 GEPOL Volume 1048.6928 GEPOL Surface-area 792.2402 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26674889 640.62986406 -1421.89661296 -2374.25449971 952.35788675 -0.12251804 -1557.81585166 776.54910276 2.00607514 45.999932044007 45.999932044007 91.999864088013 -49.194119809978 -4.177686105470 -53.371805915448 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2320 -681.1754 -680.9756 -530.1451 -530.0570 -530.0534 -530.0495 -529.5830 -529.4355 -191.3969 -35.0545 -33.8148 -33.6678 -30.4095 -30.0458 -29.9734 -29.6486 -29.5154 -29.2909 -16.8042 -15.9516 -15.8731 -15.7864 -15.7010 -15.4992 -15.3610 -14.6715 -14.5387 -12.8774 -12.7595 -12.6495 -12.4124 -12.2906 -12.2267 -12.1616 -11.6564 -11.5397 -11.3899 -11.0412 -10.5745 -10.0373 -10.0090 -9.9596 -9.8277 -9.6545 -9.4179 2.9289 4.1208 4.8244 5.3949 5.5747 6.2464 7.2876 7.6294 7.7774 8.4307 8.5039 9.0212 9.2207 9.6408 10.5860 12.9511 13.2892 13.9712 15.5542 22.3000 23.6293 23.8009 23.8548 24.2490 24.6814 25.2243 25.5007 25.9041 26.3645 26.6042 26.7832 27.1054 27.5047 28.1927 28.4441 28.9255 29.7075 30.1923 30.5166 30.7024 31.0543 31.4403 31.7679 32.0630 32.2965 32.5449 33.1420 33.2703 33.3219 33.7586 33.9837 34.5219 34.7096 35.0169 35.4318 35.4969 36.1714 36.6104 36.8324 37.6219 37.9110 39.6828 40.1565 42.0100 43.8147 44.8429 46.6791 47.0267 47.3879 47.7762 48.0599 48.2194 48.4943 48.6813 48.7412 48.7868 48.9410 48.9523 49.2009 49.2547 49.2599 49.4614 49.4906 49.5994 49.8791 50.0902 50.2284 50.7703 52.0623 52.7460 53.4185 53.8609 54.2984 54.6584 55.8630 57.5634 63.9668 65.6421 66.6525 67.5440 67.7108 68.2311 68.7509 69.2861 70.2186 72.3929 73.3144 74.0545 74.4195 74.4929 74.6672 75.3090 83.9100 87.1308 89.3454 89.4202 271.0327 687.3770 691.2175 693.1029 694.0277 694.5313 696.2629 890.0818 891.0259 898.0950 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.650515 -0.426087 -0.437103 -0.422630 -0.762680 0.462239 0.455847 0.463353 0.456373 -0.923191 0.459336 -0.946462 0.443921 0.460289 0.451127 -0.918632 0.448478 -0.911894 0.454679 -0.912027 0.454548 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3495 9.4261 9.4371 9.4226 8.7627 0.5378 0.5442 0.5366 0.5436 8.9232 0.5407 8.9465 0.5561 0.5397 0.5489 8.9186 0.5515 8.9119 0.5453 8.9120 0.5455 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6505 -0.4261 -0.4371 -0.4226 -0.7627 0.4622 0.4558 0.4634 0.4564 -0.9232 0.4593 -0.9465 0.4439 0.4603 0.4511 -0.9186 0.4485 -0.9119 0.4547 -0.9120 0.4545 3.7389 0.9678 0.9622 0.9682 1.8459 0.7621 0.8191 0.7975 0.8198 1.6435 0.7986 1.5255 0.7900 0.8169 0.8176 1.6268 0.8231 1.6307 0.7841 1.6319 0.7828 3.7388 0.9678 0.9622 0.9682 1.8459 0.7621 0.8191 0.7975 0.8198 1.6435 0.7986 1.5255 0.7900 0.8169 0.8176 1.6268 0.8231 1.6307 0.7841 1.6319 0.7828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8625 0.8493 0.9347 1.0341 0.7531 0.1514 0.6676 0.7214 0.1574 0.6615 0.7259 0.6506 0.1000 0.1162 0.7889 0.7174 0.1640 0.6972 0.7698 0.7717 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 14 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.007761864 -781.205574109362 19.29779 -20.09534 -0.79755 -2.36320 1.94524 -0.41796 5.49392 -3.58363 1.91030 2.11187 5.36795 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0107,.0322,-.2664;-1.2992,-.1438,-1.4755;-1.7697,1.361,.192;-3.3879,-.0568,-.5466;-1.5568,-.9606,.6568;-1.9746,-.8729,1.5177;1.1468,.5479,1.9191;.2061,1.7289,.3837;1.5022,-1.5051,1.5514;1.6583,-.5788,-1.308;.7233,-.5155,-1.5378;3.5627,1.3382,-2.1886;3.3706,2.0615,-1.5864;1.6917,-1.1986,-.5431;2.9404,.6453,-1.9181;1.16,1.6453,.5123;1.4218,.9766,-.144;1.1187,-.1483,2.6105;.1783,-.3007,2.7477;1.661,-2.2026,.8769;.8029,-2.6267,.7747; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 640.6429519355 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 2.280e-02 Time for diagonalization 0.016 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 0.029 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0107,.0322,-.2664;-1.2992,-.1438,-1.4755;-1.7697,1.361,.192;-3.3879,-.0568,-.5466;-1.5568,-.9606,.6568;-1.9746,-.8729,1.5177;1.1468,.5479,1.9191;.2061,1.7289,.3837;1.5022,-1.5051,1.5514;1.6583,-.5788,-1.308;.7233,-.5155,-1.5378;3.5627,1.3382,-2.1886;3.3706,2.0615,-1.5864;1.6917,-1.1986,-.5431;2.9404,.6453,-1.9181;1.16,1.6453,.5123;1.4218,.9766,-.144;1.1187,-.1483,2.6105;.1783,-.3007,2.7477;1.661,-2.2026,.8769;.8029,-2.6267,.7747; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1531 GEPOL Volume 1048.6593 GEPOL Surface-area 792.1922 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26679842 640.64295194 -1421.90975036 -2374.28527856 952.37552820 -0.12251898 -1557.81682279 776.55002437 2.00607401 45.999932388892 45.999932388892 91.999864777785 -49.194084910390 -4.177686147022 -53.371771057411 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2197 -681.1938 -680.9785 -530.1396 -530.0761 -530.0543 -530.0516 -529.5796 -529.4222 -191.3956 -35.0571 -33.8165 -33.6718 -30.4099 -30.0464 -29.9758 -29.6480 -29.5162 -29.2823 -16.8028 -15.9524 -15.8762 -15.7873 -15.7008 -15.4988 -15.3603 -14.6743 -14.5390 -12.8811 -12.7604 -12.6487 -12.4150 -12.2902 -12.2263 -12.1618 -11.6544 -11.5418 -11.3892 -11.0432 -10.5704 -10.0392 -10.0098 -9.9633 -9.8286 -9.6522 -9.4126 2.9290 4.1210 4.8234 5.3964 5.5743 6.2468 7.2874 7.6305 7.7783 8.4317 8.5009 9.0263 9.2207 9.6368 10.5847 12.9546 13.2889 13.9687 15.5540 22.3027 23.6347 23.8021 23.8544 24.2439 24.6824 25.2244 25.5003 25.9096 26.3643 26.6063 26.7741 27.1148 27.5041 28.1925 28.4403 28.9241 29.7088 30.1878 30.5154 30.6952 31.0559 31.4397 31.7756 32.0729 32.2893 32.5436 33.1417 33.2705 33.3233 33.7570 33.9825 34.5218 34.7161 35.0104 35.4259 35.4961 36.1730 36.6073 36.8335 37.6240 37.9104 39.6805 40.1606 41.9998 43.8105 44.8476 46.6796 47.0252 47.3839 47.7801 48.0559 48.2198 48.4922 48.6854 48.7412 48.7889 48.9410 48.9495 49.2031 49.2566 49.2623 49.4595 49.4893 49.6006 49.8855 50.0931 50.2274 50.7695 52.0655 52.7463 53.4206 53.8579 54.2932 54.6587 55.8646 57.5674 63.9549 65.6546 66.6583 67.5394 67.7227 68.2357 68.7546 69.2813 70.2131 72.3882 73.3200 74.0615 74.4210 74.4988 74.6533 75.2876 83.9064 87.1389 89.3463 89.4245 271.0379 687.3736 691.2256 693.1021 694.0223 694.5339 696.2557 890.0862 891.0252 898.0975 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.650510 -0.425870 -0.436867 -0.422652 -0.763004 0.462126 0.455849 0.463328 0.456332 -0.923225 0.459448 -0.946559 0.443884 0.460324 0.451200 -0.918654 0.448449 -0.911868 0.454684 -0.912008 0.454574 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3495 9.4259 9.4369 9.4227 8.7630 0.5379 0.5442 0.5367 0.5437 8.9232 0.5406 8.9466 0.5561 0.5397 0.5488 8.9187 0.5516 8.9119 0.5453 8.9120 0.5454 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6505 -0.4259 -0.4369 -0.4227 -0.7630 0.4621 0.4558 0.4633 0.4563 -0.9232 0.4594 -0.9466 0.4439 0.4603 0.4512 -0.9187 0.4484 -0.9119 0.4547 -0.9120 0.4546 3.7389 0.9680 0.9626 0.9681 1.8454 0.7622 0.8191 0.7976 0.8198 1.6435 0.7985 1.5254 0.7900 0.8168 0.8175 1.6267 0.8231 1.6307 0.7841 1.6319 0.7827 3.7389 0.9680 0.9626 0.9681 1.8454 0.7622 0.8191 0.7976 0.8198 1.6435 0.7985 1.5254 0.7900 0.8168 0.8175 1.6267 0.8231 1.6307 0.7841 1.6319 0.7827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8629 0.8495 0.9346 1.0336 0.7532 0.1512 0.6678 0.7214 0.1574 0.6617 0.7259 0.6506 0.1002 0.1160 0.7889 0.7172 0.1640 0.6973 0.7697 0.7717 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 14 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.007760900 -781.205622091947 19.29993 -20.08533 -0.78541 -2.37465 1.94653 -0.42812 5.50830 -3.59096 1.91734 2.11574 5.37778 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0103,.0327,-.2669;-1.3008,-.144,-1.477;-1.7656,1.3604,.1922;-3.388,-.0532,-.5456;-1.5573,-.962,.6548;-1.9734,-.8736,1.5166;1.1463,.5477,1.9187;.2058,1.7286,.3846;1.5042,-1.5051,1.5517;1.6581,-.5787,-1.3071;.7236,-.5181,-1.5394;3.5689,1.3343,-2.1803;3.3643,2.064,-1.5903;1.6913,-1.1994,-.5429;2.935,.6476,-1.9214;1.1599,1.6466,.5121;1.4219,.9772,-.1434;1.1186,-.1482,2.6105;.1782,-.3006,2.748;1.6619,-2.2033,.8776;.8034,-2.6264,.7758; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 640.6559580405 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 2.279e-02 Time for diagonalization 0.005 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 0.017 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0103,.0327,-.2669;-1.3008,-.144,-1.477;-1.7656,1.3604,.1922;-3.388,-.0532,-.5456;-1.5573,-.962,.6548;-1.9734,-.8736,1.5166;1.1463,.5477,1.9187;.2058,1.7286,.3846;1.5042,-1.5051,1.5517;1.6581,-.5787,-1.3071;.7236,-.5181,-1.5394;3.5689,1.3343,-2.1803;3.3643,2.064,-1.5903;1.6913,-1.1994,-.5429;2.935,.6476,-1.9214;1.1599,1.6466,.5121;1.4219,.9772,-.1434;1.1186,-.1482,2.6105;.1782,-.3006,2.748;1.6619,-2.2033,.8776;.8034,-2.6264,.7758; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1531 GEPOL Volume 1048.5334 GEPOL Surface-area 792.0830 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26681390 640.65595804 -1421.92277194 -2374.30876702 952.38599508 -0.12253035 -1557.81730547 776.55049158 2.00607343 45.999932189909 45.999932189909 91.999864379818 -49.194243760793 -4.177694775524 -53.371938536317 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2234 -681.1868 -680.9775 -530.1380 -530.0664 -530.0549 -530.0522 -529.5816 -529.4298 -191.3960 -35.0576 -33.8167 -33.6721 -30.4094 -30.0463 -29.9753 -29.6491 -29.5164 -29.2840 -16.8033 -15.9530 -15.8749 -15.7884 -15.7006 -15.5002 -15.3598 -14.6748 -14.5393 -12.8820 -12.7596 -12.6480 -12.4162 -12.2903 -12.2259 -12.1620 -11.6540 -11.5417 -11.3889 -11.0429 -10.5721 -10.0377 -10.0086 -9.9635 -9.8288 -9.6533 -9.4145 2.9285 4.1205 4.8241 5.3996 5.5734 6.2494 7.2876 7.6306 7.7773 8.4320 8.4992 9.0280 9.2213 9.6386 10.5846 12.9540 13.2873 13.9686 15.5534 22.3013 23.6316 23.8000 23.8555 24.2531 24.6790 25.2278 25.5025 25.9058 26.3621 26.6028 26.7862 27.1075 27.5081 28.1903 28.4383 28.9223 29.7122 30.1866 30.5126 30.6906 31.0586 31.4425 31.7816 32.0708 32.2840 32.5383 33.1400 33.2709 33.3275 33.7579 33.9803 34.5240 34.7171 35.0151 35.4367 35.4967 36.1755 36.6057 36.8339 37.6292 37.9091 39.6847 40.1610 41.9965 43.8078 44.8476 46.6798 47.0261 47.3855 47.7820 48.0543 48.2199 48.4922 48.6865 48.7408 48.7888 48.9424 48.9488 49.2052 49.2573 49.2626 49.4605 49.4897 49.5999 49.8871 50.0904 50.2298 50.7681 52.0662 52.7453 53.4184 53.8591 54.2923 54.6561 55.8634 57.5691 63.9559 65.6548 66.6608 67.5364 67.7335 68.2399 68.7654 69.2776 70.2053 72.3890 73.3327 74.0517 74.4187 74.4886 74.6512 75.3062 83.9024 87.1417 89.3467 89.4275 271.0398 687.3768 691.2311 693.1047 694.0235 694.5253 696.2535 890.0904 891.0242 898.0975 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.650476 -0.425910 -0.436580 -0.422627 -0.763193 0.462107 0.455741 0.463354 0.456353 -0.923035 0.459468 -0.946640 0.443866 0.460315 0.451253 -0.918904 0.448454 -0.911807 0.454731 -0.911962 0.454539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3495 9.4259 9.4366 9.4226 8.7632 0.5379 0.5443 0.5366 0.5436 8.9230 0.5405 8.9466 0.5561 0.5397 0.5487 8.9189 0.5515 8.9118 0.5453 8.9120 0.5455 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6505 -0.4259 -0.4366 -0.4226 -0.7632 0.4621 0.4557 0.4634 0.4564 -0.9230 0.4595 -0.9466 0.4439 0.4603 0.4513 -0.9189 0.4485 -0.9118 0.4547 -0.9120 0.4545 3.7390 0.9679 0.9631 0.9681 1.8452 0.7623 0.8192 0.7977 0.8198 1.6437 0.7984 1.5253 0.7900 0.8168 0.8175 1.6264 0.8231 1.6307 0.7841 1.6319 0.7828 3.7390 0.9679 0.9631 0.9681 1.8452 0.7623 0.8192 0.7977 0.8198 1.6437 0.7984 1.5253 0.7900 0.8168 0.8175 1.6264 0.8231 1.6307 0.7841 1.6319 0.7828 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8631 0.8495 0.9346 1.0334 0.7532 0.1512 0.6679 0.7210 0.1572 0.6618 0.7261 0.6507 0.1002 0.1158 0.7889 0.7171 0.1639 0.6975 0.7697 0.7718 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 14 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.007760751 -781.205633244994 19.28390 -20.08897 -0.80507 -2.37603 1.95479 -0.42124 5.49855 -3.60059 1.89796 2.10424 5.34856 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0103,.0327,-.2669;-1.3008,-.144,-1.477;-1.7656,1.3604,.1922;-3.388,-.0532,-.5456;-1.5573,-.962,.6548;-1.9734,-.8736,1.5166;1.1463,.5477,1.9187;.2058,1.7286,.3846;1.5042,-1.5051,1.5517;1.6581,-.5787,-1.3071;.7236,-.5181,-1.5394;3.5689,1.3343,-2.1803;3.3643,2.064,-1.5903;1.6913,-1.1994,-.5429;2.935,.6476,-1.9214;1.1599,1.6466,.5121;1.4219,.9772,-.1434;1.1186,-.1482,2.6105;.1782,-.3006,2.748;1.6619,-2.2033,.8776;.8034,-2.6264,.7758; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 640.6559580405 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 2.279e-02 Time for diagonalization 0.006 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 0.016 sec -1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-2.0103,.0327,-.2669;-1.3008,-.144,-1.477;-1.7656,1.3604,.1922;-3.388,-.0532,-.5456;-1.5573,-.962,.6548;-1.9734,-.8736,1.5166;1.1463,.5477,1.9187;.2058,1.7286,.3846;1.5042,-1.5051,1.5517;1.6581,-.5787,-1.3071;.7236,-.5181,-1.5394;3.5689,1.3343,-2.1803;3.3643,2.064,-1.5903;1.6913,-1.1994,-.5429;2.935,.6476,-1.9214;1.1599,1.6466,.5121;1.4219,.9772,-.1434;1.1186,-.1482,2.6105;.1782,-.3006,2.748;1.6619,-2.2033,.8776;.8034,-2.6264,.7758; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1531 GEPOL Volume 1048.5334 GEPOL Surface-area 792.0830 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26681569 640.65595804 -1421.92277373 -2374.30875647 952.38598274 -0.12253027 -1557.81738144 776.55056576 2.00607333 45.999932189905 45.999932189905 91.999864379811 -49.194245836250 -4.177694713448 -53.371940549698 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2226 -681.1885 -680.9777 -530.1376 -530.0685 -530.0544 -530.0517 -529.5812 -529.4287 -191.3960 -35.0577 -33.8168 -33.6724 -30.4093 -30.0462 -29.9754 -29.6489 -29.5164 -29.2837 -16.8033 -15.9529 -15.8752 -15.7883 -15.7003 -15.5000 -15.3598 -14.6751 -14.5393 -12.8822 -12.7598 -12.6480 -12.4164 -12.2901 -12.2257 -12.1620 -11.6540 -11.5419 -11.3890 -11.0431 -10.5719 -10.0379 -10.0087 -9.9635 -9.8287 -9.6531 -9.4142 2.9285 4.1206 4.8241 5.3997 5.5734 6.2494 7.2876 7.6306 7.7774 8.4321 8.4993 9.0279 9.2214 9.6385 10.5845 12.9541 13.2872 13.9686 15.5534 22.3014 23.6315 23.8002 23.8555 24.2532 24.6791 25.2278 25.5025 25.9061 26.3623 26.6026 26.7863 27.1075 27.5081 28.1903 28.4384 28.9225 29.7124 30.1867 30.5126 30.6906 31.0586 31.4424 31.7814 32.0707 32.2840 32.5383 33.1399 33.2708 33.3274 33.7578 33.9802 34.5240 34.7172 35.0151 35.4367 35.4966 36.1755 36.6057 36.8339 37.6291 37.9089 39.6848 40.1611 41.9964 43.8077 44.8475 46.6797 47.0261 47.3854 47.7821 48.0544 48.2200 48.4922 48.6866 48.7410 48.7889 48.9425 48.9486 49.2053 49.2575 49.2628 49.4601 49.4897 49.5999 49.8873 50.0905 50.2298 50.7682 52.0663 52.7453 53.4183 53.8591 54.2922 54.6561 55.8633 57.5690 63.9560 65.6548 66.6608 67.5365 67.7335 68.2400 68.7655 69.2776 70.2051 72.3890 73.3329 74.0518 74.4189 74.4887 74.6514 75.3059 83.9025 87.1416 89.3466 89.4275 271.0398 687.3767 691.2314 693.1049 694.0232 694.5262 696.2533 890.0899 891.0240 898.0971 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.650479 -0.425900 -0.436600 -0.422629 -0.763172 0.462095 0.455730 0.463360 0.456352 -0.923069 0.459479 -0.946633 0.443861 0.460325 0.451256 -0.918903 0.448453 -0.911801 0.454732 -0.911951 0.454534 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3495 9.4259 9.4366 9.4226 8.7632 0.5379 0.5443 0.5366 0.5436 8.9231 0.5405 8.9466 0.5561 0.5397 0.5487 8.9189 0.5515 8.9118 0.5453 8.9120 0.5455 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 0.6505 -0.4259 -0.4366 -0.4226 -0.7632 0.4621 0.4557 0.4634 0.4564 -0.9231 0.4595 -0.9466 0.4439 0.4603 0.4513 -0.9189 0.4485 -0.9118 0.4547 -0.9120 0.4545 3.7390 0.9679 0.9631 0.9681 1.8452 0.7623 0.8192 0.7977 0.8198 1.6437 0.7984 1.5253 0.7901 0.8168 0.8175 1.6264 0.8231 1.6307 0.7841 1.6320 0.7828 3.7390 0.9679 0.9631 0.9681 1.8452 0.7623 0.8192 0.7977 0.8198 1.6437 0.7984 1.5253 0.7901 0.8168 0.8175 1.6264 0.8231 1.6307 0.7841 1.6320 0.7828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8632 0.8495 0.9346 1.0335 0.7532 0.1512 0.6679 0.7210 0.1572 0.6618 0.7261 0.6507 0.1002 0.1158 0.7889 0.7171 0.1639 0.6975 0.7697 0.7718 0 1 0 2 0 3 0 4 4 5 6 15 6 17 7 15 8 17 8 19 9 10 9 13 9 14 9 16 11 12 11 14 13 19 15 16 17 18 19 20 -0.007760751 -781.205635033882 19.28390 -20.08895 -0.80505 -2.37603 1.95475 -0.42128 5.49855 -3.60055 1.89800 2.10428 5.34866