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:-1.2655,-.3828,-.2435;-2.35,.1765,.4707;-1.7991,-1.2559,-1.217;-.582,.6555,-.8955;-.3361,-1.0653,.6344;-.7302,-1.8311,1.063;-1.3889,1.8081,1.7998;.6778,1.2467,2.4171;2.4256,-.528,-.5821;.7421,-1.5842,-3.1183;1.2974,-1.5322,-2.319;2.5101,1.2962,-.035;1.7186,1.5635,-.5134;-.1534,-1.5929,-2.7707;2.1707,1.0733,.8572;1.3223,.5187,2.3542;.8188,-.1584,1.8713;-.7337,2.445,2.1055;-.371,2.8056,1.2894;2.1755,-1.462,-.702;1.35,-1.5217,-.1931; 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 660.0034705368 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 2.161e-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 0.011 sec Total time needed 0.018 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:-1.2655,-.3828,-.2435;-2.35,.1765,.4707;-1.7991,-1.2559,-1.217;-.582,.6555,-.8955;-.3361,-1.0653,.6344;-.7302,-1.8311,1.063;-1.3889,1.8081,1.7998;.6778,1.2467,2.4171;2.4256,-.528,-.5821;.7421,-1.5842,-3.1183;1.2974,-1.5322,-2.319;2.5101,1.2962,-.035;1.7186,1.5635,-.5134;-.1534,-1.5929,-2.7707;2.1707,1.0733,.8572;1.3223,.5187,2.3542;.8188,-.1584,1.8713;-.7337,2.445,2.1055;-.371,2.8056,1.2894;2.1755,-1.462,-.702;1.35,-1.5217,-.1931; 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 1528 GEPOL Volume 1050.7796 GEPOL Surface-area 773.4747 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26838670 660.00347054 -1441.27185724 -2412.85443638 971.58257915 -0.11918895 -1557.81242091 776.54403421 2.00608382 46.000037356383 46.000037356383 92.000074712766 -49.191524662413 -4.177358314370 -53.368882976782 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 -681.1993 -681.1970 -681.1833 -530.3864 -529.9374 -529.8721 -529.8446 -529.7943 -529.4663 -191.5594 -35.1406 -33.8505 -33.7999 -30.3943 -30.1126 -29.8031 -29.7022 -29.4869 -29.3317 -16.9023 -16.0026 -15.6989 -15.6576 -15.4923 -15.4760 -15.2881 -14.7821 -14.6256 -13.1248 -12.6577 -12.4520 -12.4344 -12.3200 -12.2677 -12.2106 -11.9517 -11.5442 -11.4746 -11.1183 -10.6633 -10.1549 -9.8508 -9.7663 -9.7555 -9.6490 -9.5468 2.9392 4.1669 4.6924 5.1521 6.0362 6.5299 6.7705 7.7045 7.9815 8.1790 8.7852 8.9710 9.2249 9.8781 11.0068 12.9761 13.5732 14.1494 15.5022 22.8616 23.1866 23.4295 23.8254 24.1779 24.6976 25.8011 25.9368 26.3117 26.4977 26.9471 27.1640 27.3971 27.7324 27.9541 28.7153 28.7783 29.0151 29.3993 30.0831 30.4464 31.0506 31.2031 31.4766 31.7363 32.1061 32.4749 32.6401 33.1510 33.3531 33.4943 34.0148 34.2295 34.7151 35.4333 35.6130 36.4755 37.0841 37.4045 37.9260 39.0431 39.7181 39.9766 40.8030 41.4607 42.0970 45.2783 46.7285 46.8635 47.4822 47.7642 48.1167 48.2848 48.3950 48.5667 48.6584 48.7602 48.9413 49.1144 49.2002 49.3342 49.4007 49.4495 49.4732 49.6164 49.7396 49.9763 50.2949 51.4443 52.2210 52.9233 53.7035 54.0767 54.1458 55.3445 56.9025 57.4797 63.3610 65.2170 66.3338 67.2039 67.5636 68.0892 68.5487 68.8937 69.3722 72.0340 72.7557 73.4929 73.8318 74.0950 74.5677 75.0742 85.0510 87.5278 89.1794 89.2604 270.9415 687.5056 690.1014 692.0181 694.3811 694.8078 695.6414 890.7776 891.5236 899.1748 -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 0.671415 -0.423675 -0.422739 -0.420325 -0.758980 0.472240 0.467912 0.446574 0.440954 -0.960619 0.437876 -0.918083 0.449427 0.442598 0.447579 -0.933826 0.455788 -0.881506 0.465191 -0.934981 0.457181 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 4.3286 9.4237 9.4227 9.4203 8.7590 0.5278 0.5321 0.5534 0.5590 8.9606 0.5621 8.9181 0.5506 0.5574 0.5524 8.9338 0.5442 8.8815 0.5348 8.9350 0.5428 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 0.6714 -0.4237 -0.4227 -0.4203 -0.7590 0.4722 0.4679 0.4466 0.4410 -0.9606 0.4379 -0.9181 0.4494 0.4426 0.4476 -0.9338 0.4558 -0.8815 0.4652 -0.9350 0.4572 3.7133 0.9728 0.9748 0.9719 1.8908 0.7560 0.7821 0.8230 0.8307 1.5090 0.8375 1.6123 0.7920 0.8065 0.8290 1.6094 0.8105 1.6627 0.7702 1.6034 0.8076 3.7133 0.9728 0.9748 0.9719 1.8908 0.7560 0.7821 0.8230 0.8307 1.5090 0.8375 1.6123 0.7920 0.8065 0.8290 1.6094 0.8105 1.6627 0.7702 1.6034 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8996 0.9004 0.9079 0.9026 0.7481 0.7397 0.7017 0.1238 0.1298 0.7034 0.7027 0.7670 0.1385 0.7702 0.6762 0.1526 0.7063 0.7664 0.7068 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 11 8 19 9 10 9 13 10 19 11 12 11 14 14 15 15 16 17 18 19 20 -0.008176015 -781.206119803809 12.94536 -14.33201 -1.38665 2.26774 -1.52819 0.73955 4.89733 -3.12166 1.77567 2.37123 6.02719 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:-1.2649,-.3836,-.2451;-2.3498,.1738,.4694;-1.7978,-1.2574,-1.2186;-.583,.6558,-.8971;-.3354,-1.0654,.6326;-.7296,-1.8305,1.0633;-1.3891,1.8117,1.8046;.6754,1.244,2.421;2.4277,-.5287,-.58;.7392,-1.5901,-3.1174;1.2979,-1.5251,-2.3209;2.5099,1.2965,-.0342;1.7196,1.5638,-.514;-.1551,-1.5928,-2.7659;2.1689,1.078,.8585;1.3213,.5172,2.3534;.8174,-.1595,1.8702;-.7307,2.4485,2.105;-.3683,2.8024,1.2863;2.1765,-1.4625,-.7017;1.3488,-1.5214,-.1963; 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 659.9582314368 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 2.159e-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 0.011 sec Total time needed 0.018 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:-1.2649,-.3836,-.2451;-2.3498,.1738,.4694;-1.7978,-1.2574,-1.2186;-.583,.6558,-.8971;-.3354,-1.0654,.6326;-.7296,-1.8305,1.0633;-1.3891,1.8117,1.8046;.6754,1.244,2.421;2.4277,-.5287,-.58;.7392,-1.5901,-3.1174;1.2979,-1.5251,-2.3209;2.5099,1.2965,-.0342;1.7196,1.5638,-.514;-.1551,-1.5928,-2.7659;2.1689,1.078,.8585;1.3213,.5172,2.3534;.8174,-.1595,1.8702;-.7307,2.4485,2.105;-.3683,2.8024,1.2863;2.1765,-1.4625,-.7017;1.3488,-1.5214,-.1963; 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 1529 GEPOL Volume 1051.0898 GEPOL Surface-area 773.8374 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26837026 659.95823144 -1441.22660170 -2412.75890172 971.53230002 -0.11917926 -1557.80859014 776.54021988 2.00608874 46.000036391892 46.000036391892 92.000072783783 -49.191119680474 -4.177326105726 -53.368445786200 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 -681.1999 -681.1970 -681.1827 -530.3880 -529.9358 -529.8766 -529.8443 -529.7914 -529.4587 -191.5586 -35.1403 -33.8509 -33.7989 -30.3941 -30.1109 -29.7987 -29.7024 -29.4830 -29.3271 -16.9025 -16.0020 -15.6987 -15.6567 -15.4894 -15.4750 -15.2804 -14.7816 -14.6257 -13.1237 -12.6569 -12.4519 -12.4346 -12.3192 -12.2681 -12.2088 -11.9507 -11.5442 -11.4735 -11.1179 -10.6628 -10.1563 -9.8514 -9.7634 -9.7517 -9.6476 -9.5455 2.9366 4.1662 4.6878 5.1549 6.0319 6.5280 6.7758 7.7036 7.9821 8.1775 8.7792 8.9650 9.2190 9.8780 11.0080 12.9822 13.5743 14.1510 15.5049 22.8650 23.1879 23.4305 23.8207 24.1727 24.6955 25.7990 25.9397 26.3095 26.5004 26.9403 27.1585 27.4014 27.7299 27.9494 28.7218 28.7821 29.0268 29.3991 30.0733 30.4368 31.0412 31.1965 31.4689 31.7362 32.1026 32.4716 32.6418 33.1536 33.3535 33.4933 34.0210 34.2221 34.7173 35.4352 35.6193 36.4745 37.0824 37.4049 37.9253 39.0450 39.7148 39.9726 40.8001 41.4317 42.1312 45.2863 46.7247 46.8683 47.4808 47.7625 48.1187 48.2856 48.3966 48.5668 48.6604 48.7596 48.9445 49.1161 49.2023 49.3363 49.3978 49.4485 49.4738 49.6157 49.7419 49.9820 50.3022 51.4468 52.2285 52.9243 53.6970 54.0748 54.1356 55.3431 56.9082 57.4762 63.3703 65.2082 66.3294 67.2013 67.5585 68.0847 68.5537 68.8640 69.3747 72.0363 72.7425 73.4930 73.8411 74.0738 74.5458 75.0506 85.0616 87.5275 89.1741 89.2633 270.9440 687.4972 690.0976 692.0166 694.3689 694.8041 695.6424 890.7765 891.5260 899.1772 -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 0.671359 -0.423538 -0.422908 -0.420328 -0.758815 0.472343 0.467906 0.446572 0.440900 -0.960616 0.437674 -0.918085 0.449409 0.442633 0.447643 -0.933834 0.455792 -0.881307 0.465188 -0.935142 0.457153 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 4.3286 9.4235 9.4229 9.4203 8.7588 0.5277 0.5321 0.5534 0.5591 8.9606 0.5623 8.9181 0.5506 0.5574 0.5524 8.9338 0.5442 8.8813 0.5348 8.9351 0.5428 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 0.6714 -0.4235 -0.4229 -0.4203 -0.7588 0.4723 0.4679 0.4466 0.4409 -0.9606 0.4377 -0.9181 0.4494 0.4426 0.4476 -0.9338 0.4558 -0.8813 0.4652 -0.9351 0.4572 3.7134 0.9728 0.9747 0.9719 1.8911 0.7560 0.7818 0.8229 0.8308 1.5090 0.8376 1.6123 0.7919 0.8067 0.8289 1.6094 0.8105 1.6629 0.7703 1.6032 0.8077 3.7134 0.9728 0.9747 0.9719 1.8911 0.7560 0.7818 0.8229 0.8308 1.5090 0.8376 1.6123 0.7919 0.8067 0.8289 1.6094 0.8105 1.6629 0.7703 1.6032 0.8077 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9004 0.8996 0.9079 0.9026 0.7480 0.7402 0.7018 0.1236 0.1297 0.7035 0.7030 0.7666 0.1383 0.7703 0.6763 0.1526 0.7062 0.7663 0.7067 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 11 8 19 9 10 9 13 10 19 11 12 11 14 14 15 15 16 17 18 19 20 -0.008175941 -781.206108694242 12.94164 -14.33077 -1.38913 2.28626 -1.52930 0.75696 4.91397 -3.12921 1.78476 2.38497 6.06210 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:-1.2642,-.3849,-.247;-2.35,.1705,.4674;-1.7958,-1.2593,-1.2209;-.5835,.6556,-.8986;-.3343,-1.0659,.6307;-.7288,-1.83,1.0635;-1.3891,1.8154,1.8071;.6748,1.2436,2.4213;2.4284,-.5274,-.5795;.7353,-1.581,-3.1168;1.2979,-1.5324,-2.3219;2.5099,1.2986,-.0326;1.7196,1.5642,-.5128;-.1573,-1.5966,-2.7605;2.1685,1.0774,.8594;1.3195,.5155,2.354;.8155,-.1596,1.8684;-.7285,2.4513,2.1051;-.3657,2.8016,1.2852;2.1776,-1.4614,-.7016;1.3493,-1.5206,-.1971; 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 659.9908289601 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 2.158e-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 0.008 sec Total time needed 0.013 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:-1.2642,-.3849,-.247;-2.35,.1705,.4674;-1.7958,-1.2593,-1.2209;-.5835,.6556,-.8986;-.3343,-1.0659,.6307;-.7288,-1.83,1.0635;-1.3891,1.8154,1.8071;.6748,1.2436,2.4213;2.4284,-.5274,-.5795;.7353,-1.581,-3.1168;1.2979,-1.5324,-2.3219;2.5099,1.2986,-.0326;1.7196,1.5642,-.5128;-.1573,-1.5966,-2.7605;2.1685,1.0774,.8594;1.3195,.5155,2.354;.8155,-.1596,1.8684;-.7285,2.4513,2.1051;-.3657,2.8016,1.2852;2.1776,-1.4614,-.7016;1.3493,-1.5206,-.1971; 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 1528 GEPOL Volume 1051.3880 GEPOL Surface-area 774.1294 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26837066 659.99082896 -1441.25919962 -2412.83233217 971.57313256 -0.11930557 -1557.80775929 776.53938863 2.00608982 46.000035879283 46.000035879283 92.000071758566 -49.190957101569 -4.177310024789 -53.368267126358 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 -681.2000 -681.1975 -681.1806 -530.3894 -529.9359 -529.8788 -529.8434 -529.7921 -529.4630 -191.5582 -35.1399 -33.8507 -33.7982 -30.3948 -30.1104 -29.7970 -29.7032 -29.4829 -29.3271 -16.9030 -16.0023 -15.6993 -15.6570 -15.4901 -15.4751 -15.2782 -14.7811 -14.6252 -13.1237 -12.6565 -12.4512 -12.4331 -12.3183 -12.2693 -12.2101 -11.9511 -11.5443 -11.4731 -11.1172 -10.6630 -10.1569 -9.8511 -9.7645 -9.7523 -9.6509 -9.5429 2.9344 4.1654 4.6868 5.1589 6.0285 6.5266 6.7785 7.7054 7.9803 8.1756 8.7762 8.9655 9.2074 9.8756 11.0070 12.9852 13.5750 14.1485 15.5031 22.8654 23.1883 23.4302 23.8174 24.1801 24.6971 25.7998 25.9439 26.3136 26.4914 26.9416 27.1702 27.3956 27.7306 27.9458 28.7211 28.7828 29.0258 29.3947 30.0692 30.4343 31.0359 31.2023 31.4644 31.7346 32.1037 32.4663 32.6490 33.1523 33.3553 33.4959 34.0273 34.2135 34.7175 35.4389 35.6219 36.4746 37.0827 37.4087 37.9265 39.0540 39.7162 39.9775 40.8032 41.3981 42.1311 45.2911 46.7211 46.8678 47.4773 47.7620 48.1186 48.2853 48.3981 48.5670 48.6594 48.7588 48.9443 49.1189 49.2009 49.3334 49.3948 49.4460 49.4732 49.6193 49.7405 49.9739 50.3075 51.4458 52.2386 52.9188 53.7188 54.0683 54.1251 55.3496 56.9068 57.4693 63.3771 65.2016 66.3249 67.1991 67.5590 68.0818 68.5461 68.8619 69.3736 72.0396 72.7387 73.4805 73.8199 74.0743 74.5460 75.0682 85.0689 87.5266 89.1729 89.2632 270.9467 687.4920 690.0902 692.0050 694.3687 694.7824 695.6419 890.7754 891.5264 899.1774 -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 0.671263 -0.423378 -0.423100 -0.420334 -0.758657 0.472419 0.467893 0.446515 0.440770 -0.960637 0.437589 -0.918045 0.449410 0.442760 0.447546 -0.933971 0.455822 -0.881094 0.465234 -0.935241 0.457237 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 4.3287 9.4234 9.4231 9.4203 8.7587 0.5276 0.5321 0.5535 0.5592 8.9606 0.5624 8.9180 0.5506 0.5572 0.5525 8.9340 0.5442 8.8811 0.5348 8.9352 0.5428 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 0.6713 -0.4234 -0.4231 -0.4203 -0.7587 0.4724 0.4679 0.4465 0.4408 -0.9606 0.4376 -0.9180 0.4494 0.4428 0.4475 -0.9340 0.4558 -0.8811 0.4652 -0.9352 0.4572 3.7135 0.9729 0.9746 0.9719 1.8914 0.7559 0.7816 0.8230 0.8309 1.5092 0.8376 1.6123 0.7919 0.8068 0.8290 1.6092 0.8106 1.6631 0.7703 1.6029 0.8076 3.7135 0.9729 0.9746 0.9719 1.8914 0.7559 0.7816 0.8230 0.8309 1.5092 0.8376 1.6123 0.7919 0.8068 0.8290 1.6092 0.8106 1.6631 0.7703 1.6029 0.8076 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9013 0.8987 0.9080 0.9025 0.7479 0.7407 0.7018 0.1236 0.1296 0.7038 0.7034 0.7660 0.1380 0.7703 0.6764 0.1526 0.7059 0.7662 0.7065 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 11 8 19 9 10 9 13 10 19 11 12 11 14 14 15 15 16 17 18 19 20 -0.008176630 -781.206104749204 12.93926 -14.32713 -1.38786 2.28312 -1.55028 0.73284 4.93090 -3.14173 1.78917 2.37999 6.04945 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:-1.264,-.386,-.2476;-2.3507,.1682,.4662;-1.7943,-1.2602,-1.2227;-.5833,.655,-.8984;-.3335,-1.0667,.6297;-.7278,-1.8303,1.0629;-1.3889,1.8169,1.8059;.6763,1.2455,2.4181;2.4285,-.5259,-.5803;.7338,-1.5886,-3.1159;1.2948,-1.5301,-2.321;2.5103,1.3,-.0311;1.719,1.5648,-.5106;-.1593,-1.592,-2.7611;2.1696,1.0725,.8596;1.318,.5148,2.3553;.8142,-.1588,1.8673;-.7286,2.4513,2.1061;-.3649,2.804,1.2874;2.1779,-1.4598,-.7025;1.3517,-1.5201,-.1947; 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 659.9584286369 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 2.159e-02 Time for diagonalization 0.010 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 0.024 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:-1.264,-.386,-.2476;-2.3507,.1682,.4662;-1.7943,-1.2602,-1.2227;-.5833,.655,-.8984;-.3335,-1.0667,.6297;-.7278,-1.8303,1.0629;-1.3889,1.8169,1.8059;.6763,1.2455,2.4181;2.4285,-.5259,-.5803;.7338,-1.5886,-3.1159;1.2948,-1.5301,-2.321;2.5103,1.3,-.0311;1.719,1.5648,-.5106;-.1593,-1.592,-2.7611;2.1696,1.0725,.8596;1.318,.5148,2.3553;.8142,-.1588,1.8673;-.7286,2.4513,2.1061;-.3649,2.804,1.2874;2.1779,-1.4598,-.7025;1.3517,-1.5201,-.1947; 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 1529 GEPOL Volume 1051.3676 GEPOL Surface-area 774.0696 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26838855 659.95842864 -1441.22681719 -2412.75206335 971.52524616 -0.11931951 -1557.81074950 776.54236095 2.00608599 46.000030730643 46.000030730643 92.000061461287 -49.191212565925 -4.177327110919 -53.368539676844 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 -681.2006 -681.1982 -681.1835 -530.3914 -529.9341 -529.8825 -529.8434 -529.7957 -529.4635 -191.5596 -35.1407 -33.8511 -33.7999 -30.3977 -30.1114 -29.7997 -29.7050 -29.4867 -29.3312 -16.9049 -16.0047 -15.7014 -15.6578 -15.4930 -15.4768 -15.2811 -14.7823 -14.6256 -13.1257 -12.6578 -12.4519 -12.4321 -12.3175 -12.2707 -12.2123 -11.9535 -11.5448 -11.4736 -11.1184 -10.6660 -10.1573 -9.8488 -9.7681 -9.7565 -9.6499 -9.5469 2.9332 4.1667 4.6868 5.1606 6.0303 6.5265 6.7763 7.7019 7.9836 8.1768 8.7811 8.9739 9.2131 9.8778 11.0060 12.9810 13.5749 14.1503 15.5025 22.8655 23.1888 23.4296 23.8207 24.1762 24.6932 25.8020 25.9441 26.3142 26.4974 26.9402 27.1640 27.3964 27.7290 27.9461 28.7196 28.7814 29.0271 29.3916 30.0750 30.4390 31.0389 31.2063 31.4664 31.7338 32.1040 32.4709 32.6431 33.1568 33.3538 33.4989 34.0197 34.2146 34.7177 35.4416 35.6187 36.4734 37.0842 37.4080 37.9252 39.0588 39.7162 39.9800 40.8068 41.4105 42.1567 45.2856 46.7207 46.8665 47.4795 47.7621 48.1167 48.2837 48.3913 48.5659 48.6588 48.7573 48.9421 49.1212 49.2011 49.3359 49.3905 49.4445 49.4723 49.6240 49.7441 49.9739 50.3085 51.4398 52.2333 52.9125 53.7135 54.0740 54.1396 55.3530 56.9088 57.4778 63.3718 65.2012 66.3289 67.1970 67.5658 68.0853 68.5559 68.8751 69.3724 72.0399 72.7486 73.4868 73.8258 74.0927 74.5485 75.0677 85.0652 87.5265 89.1769 89.2582 270.9437 687.4906 690.0946 692.0174 694.3752 694.8015 695.6423 890.7733 891.5253 899.1767 -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 0.671427 -0.423314 -0.423140 -0.420353 -0.758677 0.472407 0.467921 0.446487 0.440755 -0.960780 0.437613 -0.918036 0.449426 0.442749 0.447466 -0.934137 0.455865 -0.881037 0.465281 -0.935157 0.457235 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 4.3286 9.4233 9.4231 9.4204 8.7587 0.5276 0.5321 0.5535 0.5592 8.9608 0.5624 8.9180 0.5506 0.5573 0.5525 8.9341 0.5441 8.8810 0.5347 8.9352 0.5428 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 0.6714 -0.4233 -0.4231 -0.4204 -0.7587 0.4724 0.4679 0.4465 0.4408 -0.9608 0.4376 -0.9180 0.4494 0.4427 0.4475 -0.9341 0.4559 -0.8810 0.4653 -0.9352 0.4572 3.7133 0.9730 0.9746 0.9719 1.8914 0.7559 0.7815 0.8231 0.8308 1.5090 0.8376 1.6122 0.7919 0.8070 0.8291 1.6090 0.8105 1.6632 0.7702 1.6030 0.8076 3.7133 0.9730 0.9746 0.9719 1.8914 0.7559 0.7815 0.8231 0.8308 1.5090 0.8376 1.6122 0.7919 0.8070 0.8291 1.6090 0.8105 1.6632 0.7702 1.6030 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9015 0.8984 0.9079 0.9025 0.7479 0.7409 0.7018 0.1237 0.1295 0.7038 0.7034 0.7658 0.1379 0.7703 0.6764 0.1525 0.7058 0.7662 0.7065 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 11 8 19 9 10 9 13 10 19 11 12 11 14 14 15 15 16 17 18 19 20 -0.008177141 -781.206116008382 12.93830 -14.32489 -1.38659 2.30438 -1.55060 0.75379 4.93491 -3.14931 1.78560 2.38311 6.05737 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:-1.264,-.386,-.2476;-2.3507,.1682,.4662;-1.7943,-1.2602,-1.2227;-.5833,.655,-.8984;-.3335,-1.0667,.6297;-.7278,-1.8303,1.0629;-1.3889,1.8169,1.8059;.6763,1.2455,2.4181;2.4285,-.5259,-.5803;.7338,-1.5886,-3.1159;1.2948,-1.5301,-2.321;2.5103,1.3,-.0311;1.719,1.5648,-.5106;-.1593,-1.592,-2.7611;2.1696,1.0725,.8596;1.318,.5148,2.3553;.8142,-.1588,1.8673;-.7286,2.4513,2.1061;-.3649,2.804,1.2874;2.1779,-1.4598,-.7025;1.3517,-1.5201,-.1947; 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 659.9584286369 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 2.159e-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 0.010 sec Total time needed 0.015 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:-1.264,-.386,-.2476;-2.3507,.1682,.4662;-1.7943,-1.2602,-1.2227;-.5833,.655,-.8984;-.3335,-1.0667,.6297;-.7278,-1.8303,1.0629;-1.3889,1.8169,1.8059;.6763,1.2455,2.4181;2.4285,-.5259,-.5803;.7338,-1.5886,-3.1159;1.2948,-1.5301,-2.321;2.5103,1.3,-.0311;1.719,1.5648,-.5106;-.1593,-1.592,-2.7611;2.1696,1.0725,.8596;1.318,.5148,2.3553;.8142,-.1588,1.8673;-.7286,2.4513,2.1061;-.3649,2.804,1.2874;2.1779,-1.4598,-.7025;1.3517,-1.5201,-.1947; 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 1529 GEPOL Volume 1051.3676 GEPOL Surface-area 774.0696 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26836310 659.95842864 -1441.22679174 -2412.75206857 971.52527683 -0.11931934 -1557.81023214 776.54186904 2.00608659 46.000030703250 46.000030703250 92.000061406499 -49.191327113049 -4.177330345314 -53.368657458364 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 -681.2004 -681.1979 -681.1831 -530.3898 -529.9407 -529.8768 -529.8422 -529.7900 -529.4578 -191.5600 -35.1407 -33.8511 -33.7998 -30.3971 -30.1115 -29.7981 -29.7047 -29.4849 -29.3291 -16.9043 -16.0043 -15.7007 -15.6587 -15.4914 -15.4764 -15.2794 -14.7821 -14.6253 -13.1249 -12.6574 -12.4516 -12.4320 -12.3175 -12.2706 -12.2121 -11.9524 -11.5445 -11.4732 -11.1183 -10.6646 -10.1568 -9.8503 -9.7663 -9.7561 -9.6482 -9.5445 2.9335 4.1674 4.6870 5.1615 6.0308 6.5268 6.7766 7.7023 7.9840 8.1769 8.7815 8.9746 9.2133 9.8781 11.0064 12.9813 13.5749 14.1503 15.5026 22.8660 23.1893 23.4294 23.8213 24.1769 24.6937 25.8024 25.9450 26.3143 26.4982 26.9410 27.1652 27.3969 27.7296 27.9465 28.7204 28.7820 29.0281 29.3917 30.0750 30.4389 31.0398 31.2067 31.4665 31.7345 32.1047 32.4714 32.6435 33.1572 33.3541 33.4992 34.0203 34.2148 34.7180 35.4420 35.6189 36.4734 37.0843 37.4081 37.9252 39.0590 39.7165 39.9803 40.8075 41.4109 42.1575 45.2859 46.7211 46.8666 47.4798 47.7627 48.1167 48.2836 48.3926 48.5667 48.6597 48.7579 48.9414 49.1218 49.2022 49.3368 49.3910 49.4448 49.4733 49.6237 49.7451 49.9745 50.3099 51.4406 52.2342 52.9126 53.7140 54.0743 54.1404 55.3533 56.9095 57.4784 63.3723 65.2014 66.3293 67.1971 67.5661 68.0851 68.5569 68.8763 69.3730 72.0403 72.7489 73.4878 73.8268 74.0919 74.5497 75.0689 85.0660 87.5265 89.1768 89.2581 270.9433 687.4911 690.0972 692.0176 694.3778 694.8056 695.6438 890.7732 891.5260 899.1769 -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 0.671438 -0.423284 -0.423168 -0.420362 -0.758638 0.472399 0.467899 0.446475 0.440730 -0.960800 0.437583 -0.918066 0.449441 0.442762 0.447444 -0.934152 0.455856 -0.880992 0.465304 -0.935107 0.457239 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 4.3286 9.4233 9.4232 9.4204 8.7586 0.5276 0.5321 0.5535 0.5593 8.9608 0.5624 8.9181 0.5506 0.5572 0.5526 8.9342 0.5441 8.8810 0.5347 8.9351 0.5428 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 0.6714 -0.4233 -0.4232 -0.4204 -0.7586 0.4724 0.4679 0.4465 0.4407 -0.9608 0.4376 -0.9181 0.4494 0.4428 0.4474 -0.9342 0.4559 -0.8810 0.4653 -0.9351 0.4572 3.7132 0.9730 0.9746 0.9718 1.8914 0.7559 0.7815 0.8231 0.8309 1.5089 0.8377 1.6122 0.7919 0.8070 0.8291 1.6090 0.8106 1.6633 0.7702 1.6030 0.8076 3.7132 0.9730 0.9746 0.9718 1.8914 0.7559 0.7815 0.8231 0.8309 1.5089 0.8377 1.6122 0.7919 0.8070 0.8291 1.6090 0.8106 1.6633 0.7702 1.6030 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9016 0.8983 0.9079 0.9025 0.7479 0.7409 0.7017 0.1237 0.1295 0.7039 0.7035 0.7657 0.1379 0.7703 0.6764 0.1526 0.7058 0.7662 0.7065 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 11 8 19 9 10 9 13 10 19 11 12 11 14 14 15 15 16 17 18 19 20 -0.008177141 -781.206090557744 12.93830 -14.32531 -1.38701 2.30438 -1.55076 0.75362 4.93491 -3.14900 1.78591 2.38353 6.05845