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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.7981,.0295,-.0045;2.6113,-.7519,.8054;1.61,1.2935,.5488;2.3493,.1406,-1.2753;.4503,-.6325,-.1333;.3501,-1.6132,.1963;-.3694,-.1217,.2117;-1.7674,2.0439,-1.7029;.2472,2.5455,-1.0577;-2.2659,-1.2409,1.423;-1.6871,.4417,.7002;-2.1124,.8909,-.0847;.0045,-2.9518,.6994;-.8741,-2.7707,1.1216;-1.5263,1.1361,1.3495;.6016,-3.155,1.4285;-.1435,2.6802,-1.9278;.3254,2.0541,-2.4896;-2.6193,1.6227,-1.452;-3.1888,2.3545,-1.1932;-2.353,-2.1628,1.7202;-3.0473,-2.5312,1.1642; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 657.4106763695 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 2.059e-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 0.009 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.7981,.0295,-.0045;2.6113,-.7519,.8054;1.61,1.2935,.5488;2.3493,.1406,-1.2753;.4503,-.6325,-.1333;.3501,-1.6132,.1963;-.3694,-.1217,.2117;-1.7674,2.0439,-1.7029;.2472,2.5455,-1.0577;-2.2659,-1.2409,1.423;-1.6871,.4417,.7002;-2.1124,.8909,-.0847;.0045,-2.9518,.6994;-.8741,-2.7707,1.1216;-1.5263,1.1361,1.3495;.6016,-3.155,1.4285;-.1435,2.6802,-1.9278;.3254,2.0541,-2.4896;-2.6193,1.6227,-1.452;-3.1888,2.3545,-1.1932;-2.353,-2.1628,1.7202;-3.0473,-2.5312,1.1642; 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 1569 GEPOL Volume 1052.5080 GEPOL Surface-area 790.4857 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72708549 657.41067637 -1439.13776186 -2393.53402811 954.39626625 -0.07332132 -1558.64256504 776.91547955 2.00619322 45.999983231755 45.999983231755 91.999966463511 -49.231972584411 -4.185929738052 -53.417902322464 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6780 -681.5826 -681.5080 -531.1597 -530.7307 -530.6009 -530.5655 -530.3701 -530.2909 -192.2362 -35.6540 -34.3782 -34.2794 -31.4966 -30.7406 -30.5630 -30.4993 -30.1311 -29.9546 -17.7675 -17.2758 -16.4834 -16.3664 -16.1526 -16.0740 -16.0196 -15.9505 -15.2776 -15.0125 -13.5840 -13.1266 -12.9717 -12.8944 -12.6823 -12.5792 -12.2819 -12.1144 -11.9786 -11.9074 -11.4884 -11.1905 -10.6256 -10.4222 -10.3721 -10.2396 -10.1411 2.9276 3.7814 4.4710 4.9247 5.0496 6.0240 6.5568 6.9189 7.6077 7.6665 7.8760 8.5869 8.6451 9.3540 9.8401 10.8809 11.2792 13.0500 14.1203 15.0747 22.1424 22.7169 22.8828 23.1811 23.4213 23.7665 25.0272 25.1039 25.4293 25.5416 26.0810 26.7009 27.2356 27.3557 27.6250 28.0861 28.2697 28.9887 29.7503 30.1364 30.4983 30.8371 31.2403 31.4929 31.5746 32.1500 32.3248 32.5571 32.7840 32.9733 33.3345 33.4381 33.7550 34.0451 34.4811 34.9102 35.1678 35.3177 35.4967 36.4623 37.1304 37.2184 37.6135 37.7400 39.3920 40.4685 41.0715 45.1084 45.4251 45.6462 46.8843 47.4674 47.8537 47.9660 47.9947 48.0567 48.1778 48.3641 48.3888 48.6093 48.6553 48.9833 49.0157 49.0949 49.2941 49.4854 49.9040 50.2118 50.8939 51.1514 51.4246 52.3861 52.8961 53.5317 54.1408 54.9348 56.2315 60.0112 65.0481 65.8925 66.6450 67.1606 68.3561 68.7193 69.4484 70.4416 70.8240 72.5973 73.1517 74.0275 74.1845 75.4851 76.4448 80.1653 81.8469 87.9696 88.6034 88.7879 270.1959 687.2711 688.8625 692.5005 694.3424 695.6172 698.7134 890.3150 890.9554 899.1016 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.711401 -0.396421 -0.404234 -0.393983 -0.824023 0.524955 0.528302 0.466516 0.470429 0.467652 -0.896931 0.484512 -0.901185 0.474963 0.480151 0.476044 -0.874013 0.473421 -0.905480 0.465983 -0.895569 0.467510 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2886 9.3964 9.4042 9.3940 8.8240 0.4750 0.4717 0.5335 0.5296 0.5323 8.8969 0.5155 8.9012 0.5250 0.5198 0.5240 8.8740 0.5266 8.9055 0.5340 8.8956 0.5325 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7114 -0.3964 -0.4042 -0.3940 -0.8240 0.5250 0.5283 0.4665 0.4704 0.4677 -0.8969 0.4845 -0.9012 0.4750 0.4802 0.4760 -0.8740 0.4734 -0.9055 0.4660 -0.8956 0.4675 3.6594 1.0049 0.9951 1.0078 1.8042 0.7472 0.7438 0.8058 0.7752 0.7961 1.7101 0.7925 1.6728 0.8003 0.7554 0.7595 1.6797 0.7618 1.6509 0.7676 1.6578 0.7660 3.6594 1.0049 0.9951 1.0078 1.8042 0.7472 0.7438 0.8058 0.7752 0.7961 1.7101 0.7925 1.6728 0.8003 0.7554 0.7595 1.6797 0.7618 1.6509 0.7676 1.6578 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9669 0.9282 0.9750 0.7424 0.4947 0.5142 0.2454 0.2176 0.1450 0.6601 0.7444 0.6977 0.5971 0.7514 0.1921 0.6322 0.7574 0.1668 0.7593 0.7685 0.7677 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008052227 -781.662785889131 -21.61213 17.95558 -3.65655 -0.91104 1.43604 0.52500 0.46718 0.44539 0.91257 3.80510 9.67179 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.7966,.0291,-.0048;2.6098,-.7512,.8064;1.6079,1.2935,.5475;2.3484,.1396,-1.2754;.4494,-.6339,-.1335;.3501,-1.614,.1972;-.3705,-.1231,.2112;-1.7678,2.0439,-1.7029;.2511,2.5468,-1.0593;-2.2662,-1.2406,1.4254;-1.6877,.4409,.6992;-2.113,.8907,-.0852;.0052,-2.9527,.7014;-.8723,-2.7701,1.1245;-1.5247,1.1348,1.3484;.6034,-3.1511,1.4308;-.1432,2.6797,-1.9279;.3225,2.0517,-2.4901;-2.6205,1.6251,-1.4508;-3.1872,2.358,-1.1889;-2.3539,-2.1643,1.7182;-3.0443,-2.531,1.1564; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 657.4459101637 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 2.058e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.7966,.0291,-.0048;2.6098,-.7512,.8064;1.6079,1.2935,.5475;2.3484,.1396,-1.2754;.4494,-.6339,-.1335;.3501,-1.614,.1972;-.3705,-.1231,.2112;-1.7678,2.0439,-1.7029;.2511,2.5468,-1.0593;-2.2662,-1.2406,1.4254;-1.6877,.4409,.6992;-2.113,.8907,-.0852;.0052,-2.9527,.7014;-.8723,-2.7701,1.1245;-1.5247,1.1348,1.3484;.6034,-3.1511,1.4308;-.1432,2.6797,-1.9279;.3225,2.0517,-2.4901;-2.6205,1.6251,-1.4508;-3.1872,2.358,-1.1889;-2.3539,-2.1643,1.7182;-3.0443,-2.531,1.1564; 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 1568 GEPOL Volume 1052.4418 GEPOL Surface-area 790.3969 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72710232 657.44591016 -1439.17301248 -2393.59360306 954.42059058 -0.07330559 -1558.64348418 776.91638186 2.00619207 45.999981713558 45.999981713558 91.999963427116 -49.232045947154 -4.185937743967 -53.417983691121 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6772 -681.5821 -681.5097 -531.1625 -530.7293 -530.6048 -530.5653 -530.3685 -530.2926 -192.2376 -35.6541 -34.3776 -34.2802 -31.5002 -30.7421 -30.5652 -30.4994 -30.1320 -29.9554 -17.7681 -17.2773 -16.4852 -16.3663 -16.1521 -16.0736 -16.0229 -15.9505 -15.2783 -15.0121 -13.5838 -13.1275 -12.9735 -12.8950 -12.6835 -12.5813 -12.2824 -12.1146 -11.9806 -11.9068 -11.4889 -11.1921 -10.6263 -10.4240 -10.3726 -10.2395 -10.1407 2.9283 3.7814 4.4710 4.9254 5.0509 6.0235 6.5572 6.9201 7.6053 7.6675 7.8752 8.5858 8.6472 9.3533 9.8425 10.8797 11.2795 13.0496 14.1178 15.0736 22.1346 22.7198 22.8833 23.1855 23.4172 23.7669 25.0271 25.1068 25.4257 25.5353 26.0827 26.7010 27.2395 27.3573 27.6280 28.0828 28.2699 28.9900 29.7512 30.1382 30.5030 30.8331 31.2357 31.4883 31.5729 32.1532 32.3243 32.5562 32.7831 32.9732 33.3371 33.4397 33.7576 34.0510 34.4876 34.9083 35.1722 35.3174 35.4960 36.4633 37.1332 37.2193 37.6171 37.7418 39.3989 40.4718 41.0756 45.1056 45.4251 45.6441 46.8850 47.4664 47.8537 47.9648 47.9933 48.0545 48.1776 48.3647 48.3899 48.6058 48.6562 48.9826 49.0144 49.0937 49.2933 49.4814 49.8992 50.2112 50.8939 51.1515 51.4225 52.3837 52.8943 53.5312 54.1384 54.9363 56.2299 60.0132 65.0512 65.8948 66.6420 67.1413 68.3405 68.7336 69.4417 70.4417 70.8246 72.6007 73.1498 74.0329 74.1863 75.4924 76.4558 80.1639 81.8494 87.9675 88.6026 88.7856 270.1937 687.2735 688.8633 692.4944 694.3484 695.6192 698.7157 890.3155 890.9522 899.1001 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.711421 -0.396519 -0.404209 -0.393957 -0.823957 0.524904 0.528331 0.466496 0.470400 0.467651 -0.896921 0.484503 -0.901204 0.474923 0.480160 0.476022 -0.874045 0.473411 -0.905458 0.466025 -0.895495 0.467519 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2886 9.3965 9.4042 9.3940 8.8240 0.4751 0.4717 0.5335 0.5296 0.5323 8.8969 0.5155 8.9012 0.5251 0.5198 0.5240 8.8740 0.5266 8.9055 0.5340 8.8955 0.5325 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7114 -0.3965 -0.4042 -0.3940 -0.8240 0.5249 0.5283 0.4665 0.4704 0.4677 -0.8969 0.4845 -0.9012 0.4749 0.4802 0.4760 -0.8740 0.4734 -0.9055 0.4660 -0.8955 0.4675 3.6594 1.0047 0.9952 1.0079 1.8043 0.7472 0.7438 0.8058 0.7753 0.7961 1.7101 0.7925 1.6728 0.8003 0.7554 0.7595 1.6796 0.7618 1.6510 0.7675 1.6580 0.7660 3.6594 1.0047 0.9952 1.0079 1.8043 0.7472 0.7438 0.8058 0.7753 0.7961 1.7101 0.7925 1.6728 0.8003 0.7554 0.7595 1.6796 0.7618 1.6510 0.7675 1.6580 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9667 0.9281 0.9751 0.7425 0.4947 0.5141 0.2454 0.2177 0.1450 0.6601 0.7444 0.6978 0.5971 0.7514 0.1921 0.6323 0.7574 0.1668 0.7593 0.7685 0.7677 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008053981 -781.662786453785 -21.59321 17.94911 -3.64410 -0.90461 1.43697 0.53237 0.46898 0.44423 0.91321 3.79431 9.64437 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.7966,.0291,-.0048;2.6098,-.7512,.8064;1.6079,1.2935,.5475;2.3484,.1396,-1.2754;.4494,-.6339,-.1335;.3501,-1.614,.1972;-.3705,-.1231,.2112;-1.7678,2.0439,-1.7029;.2511,2.5468,-1.0593;-2.2662,-1.2406,1.4254;-1.6877,.4409,.6992;-2.113,.8907,-.0852;.0052,-2.9527,.7014;-.8723,-2.7701,1.1245;-1.5247,1.1348,1.3484;.6034,-3.1511,1.4308;-.1432,2.6797,-1.9279;.3225,2.0517,-2.4901;-2.6205,1.6251,-1.4508;-3.1872,2.358,-1.1889;-2.3539,-2.1643,1.7182;-3.0443,-2.531,1.1564; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 657.4459101637 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 2.058e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.7966,.0291,-.0048;2.6098,-.7512,.8064;1.6079,1.2935,.5475;2.3484,.1396,-1.2754;.4494,-.6339,-.1335;.3501,-1.614,.1972;-.3705,-.1231,.2112;-1.7678,2.0439,-1.7029;.2511,2.5468,-1.0593;-2.2662,-1.2406,1.4254;-1.6877,.4409,.6992;-2.113,.8907,-.0852;.0052,-2.9527,.7014;-.8723,-2.7701,1.1245;-1.5247,1.1348,1.3484;.6034,-3.1511,1.4308;-.1432,2.6797,-1.9279;.3225,2.0517,-2.4901;-2.6205,1.6251,-1.4508;-3.1872,2.358,-1.1889;-2.3539,-2.1643,1.7182;-3.0443,-2.531,1.1564; 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 1568 GEPOL Volume 1052.4418 GEPOL Surface-area 790.3969 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72709105 657.44591016 -1439.17300121 -2393.59376046 954.42075925 -0.07329651 -1558.64329787 776.91620682 2.00619228 45.999981705239 45.999981705239 91.999963410478 -49.232106711672 -4.185940364724 -53.418047076396 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6774 -681.5835 -681.5091 -531.1595 -530.7291 -530.5999 -530.5642 -530.3708 -530.2899 -192.2371 -35.6541 -34.3778 -34.2802 -31.4988 -30.7413 -30.5643 -30.4992 -30.1315 -29.9549 -17.7674 -17.2762 -16.4850 -16.3651 -16.1516 -16.0737 -16.0223 -15.9503 -15.2782 -15.0120 -13.5834 -13.1271 -12.9729 -12.8948 -12.6834 -12.5808 -12.2820 -12.1143 -11.9803 -11.9068 -11.4889 -11.1914 -10.6260 -10.4224 -10.3720 -10.2398 -10.1401 2.9286 3.7817 4.4715 4.9254 5.0509 6.0236 6.5574 6.9202 7.6052 7.6678 7.8757 8.5863 8.6479 9.3539 9.8430 10.8804 11.2801 13.0500 14.1181 15.0738 22.1350 22.7203 22.8836 23.1860 23.4177 23.7672 25.0277 25.1074 25.4262 25.5357 26.0829 26.7016 27.2399 27.3576 27.6282 28.0828 28.2702 28.9905 29.7514 30.1385 30.5034 30.8334 31.2360 31.4884 31.5733 32.1534 32.3246 32.5564 32.7833 32.9737 33.3374 33.4397 33.7577 34.0515 34.4880 34.9084 35.1723 35.3175 35.4961 36.4634 37.1333 37.2195 37.6176 37.7421 39.3991 40.4724 41.0759 45.1059 45.4252 45.6442 46.8854 47.4668 47.8544 47.9654 47.9937 48.0551 48.1783 48.3651 48.3898 48.6064 48.6564 48.9831 49.0146 49.0942 49.2937 49.4823 49.9000 50.2120 50.8944 51.1519 51.4229 52.3843 52.8947 53.5315 54.1386 54.9370 56.2302 60.0139 65.0516 65.8951 66.6424 67.1410 68.3410 68.7348 69.4420 70.4421 70.8251 72.6011 73.1493 74.0338 74.1873 75.4931 76.4567 80.1651 81.8501 87.9676 88.6027 88.7858 270.1942 687.2746 688.8641 692.4950 694.3503 695.6208 698.7182 890.3157 890.9514 899.0998 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.711428 -0.396555 -0.404219 -0.393949 -0.823938 0.524879 0.528342 0.466509 0.470393 0.467681 -0.896936 0.484513 -0.901153 0.474921 0.480165 0.475995 -0.874048 0.473405 -0.905442 0.466009 -0.895501 0.467502 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2886 9.3966 9.4042 9.3939 8.8239 0.4751 0.4717 0.5335 0.5296 0.5323 8.8969 0.5155 8.9012 0.5251 0.5198 0.5240 8.8740 0.5266 8.9054 0.5340 8.8955 0.5325 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7114 -0.3966 -0.4042 -0.3939 -0.8239 0.5249 0.5283 0.4665 0.4704 0.4677 -0.8969 0.4845 -0.9012 0.4749 0.4802 0.4760 -0.8740 0.4734 -0.9054 0.4660 -0.8955 0.4675 3.6594 1.0047 0.9952 1.0079 1.8043 0.7473 0.7438 0.8058 0.7753 0.7961 1.7101 0.7925 1.6729 0.8003 0.7554 0.7595 1.6796 0.7618 1.6510 0.7676 1.6579 0.7660 3.6594 1.0047 0.9952 1.0079 1.8043 0.7473 0.7438 0.8058 0.7753 0.7961 1.7101 0.7925 1.6729 0.8003 0.7554 0.7595 1.6796 0.7618 1.6510 0.7676 1.6579 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9666 0.9281 0.9751 0.7425 0.4947 0.5141 0.2455 0.2177 0.1449 0.6602 0.7444 0.6978 0.5971 0.7514 0.1921 0.6323 0.7574 0.1668 0.7593 0.7685 0.7677 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008053981 -781.662775187407 -21.59321 17.94873 -3.64448 -0.90461 1.43691 0.53230 0.46898 0.44411 0.91309 3.79464 9.64522