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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1512,-.296,-.7993;-.7908,.8074,-.2014;1.0536,.0943,-1.3729;.1131,-1.2486,.212;-1.0657,-.8254,-1.8097;-2.3124,-1.1701,-1.382;3.503,1.5676,-.2732;3.3203,-1.2793,1.1363;.3646,2.3119,.2928;-2.4116,-1.7644,1.818;3.1843,1.6388,.6434;2.2827,2.1827,.6277;-3.2794,-1.4188,-.9712;-3.9279,-.783,-1.3114;2.9801,.6612,.9797;-3.2161,-1.2877,.0546;1.0475,2.9162,.6241;.7956,3.0931,1.5396;2.6702,-.6515,1.4859;1.8203,-.9246,1.1043;-3.0352,-1.0876,1.5189;-2.5575,-.2521,1.618;-.687,-1.549,-2.3251; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 680.2321774686 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 2.004e-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 0.012 sec Total time needed 0.019 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1512,-.296,-.7993;-.7908,.8074,-.2014;1.0536,.0943,-1.3729;.1131,-1.2486,.212;-1.0657,-.8254,-1.8097;-2.3124,-1.1701,-1.382;3.503,1.5676,-.2732;3.3203,-1.2793,1.1363;.3646,2.3119,.2928;-2.4116,-1.7644,1.818;3.1843,1.6388,.6434;2.2827,2.1827,.6277;-3.2794,-1.4188,-.9712;-3.9279,-.783,-1.3114;2.9801,.6612,.9797;-3.2161,-1.2877,.0546;1.0475,2.9162,.6241;.7956,3.0931,1.5396;2.6702,-.6515,1.4859;1.8203,-.9246,1.1043;-3.0352,-1.0876,1.5189;-2.5575,-.2521,1.618;-.687,-1.549,-2.3251; 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 1620 GEPOL Volume 1057.9959 GEPOL Surface-area 795.3418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16599924 680.23217747 -1462.39817671 -2425.06421542 962.66603871 -0.14550340 -1559.34880365 777.18280441 2.00641187 45.999988599203 45.999988599203 91.999977198407 -49.254746842780 -4.187459023275 -53.442205866055 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8635 -681.7941 -681.6009 -532.1597 -532.0431 -531.2302 -531.2116 -531.1954 -530.7478 -192.1948 -35.7263 -34.4626 -34.3563 -32.5217 -32.4270 -31.1582 -31.0686 -30.9476 -30.4748 -17.7226 -17.6654 -17.6460 -17.6140 -17.4908 -16.7332 -16.7172 -16.6741 -16.1112 -15.3219 -15.2220 -13.9292 -13.7289 -13.3129 -13.1060 -13.0395 -12.8115 -12.7189 -12.5891 -12.2102 -12.1307 -11.6371 -11.4012 -11.0817 -11.0046 -10.9674 -10.5881 2.8409 3.2630 4.1089 4.2423 4.6293 4.8461 5.6920 6.1380 6.5274 7.5589 8.0262 8.2776 8.4143 9.3266 9.8719 9.9069 10.1519 12.6446 12.6785 13.5065 15.1172 21.0093 21.4841 21.6243 21.7121 23.1446 23.2746 23.5862 23.9640 24.1750 24.8884 25.5288 25.7991 25.9427 26.1751 26.4756 27.0443 27.4751 27.6465 28.0191 28.8281 29.5575 30.0846 30.6981 30.8457 31.1732 31.3856 31.6692 31.8136 32.1449 32.2450 32.5106 32.7150 33.5117 33.7171 34.1153 34.4023 34.8691 35.2959 35.3720 35.9225 36.1554 36.5678 37.5737 37.7148 39.1660 40.3035 40.7982 42.9450 44.8007 46.0848 46.1581 46.1758 46.2213 46.5162 46.7911 46.9511 47.2826 47.4052 47.5043 47.6566 47.6849 48.0467 48.5057 48.7696 48.9175 49.0298 49.2537 49.3215 49.4466 50.0060 50.7761 51.3565 51.6521 51.9960 53.2268 54.9002 56.9173 62.2545 64.5557 65.7201 66.1849 66.7546 66.9722 67.5643 67.8212 68.4692 70.5222 71.9550 72.4036 72.8058 73.2311 76.0560 76.1095 78.9711 80.0498 83.2899 87.8270 88.7839 89.0836 270.4022 687.9739 688.3450 692.7714 693.9593 697.2548 697.3114 889.8448 891.1235 899.2018 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711541 -0.411508 -0.399943 -0.414433 -0.769158 0.543199 0.518635 0.491026 0.493235 0.490593 -0.850334 0.524546 -0.857409 0.516577 0.523794 0.520125 -0.874342 0.491082 -0.876234 0.494153 -0.853417 0.490497 0.497774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2885 9.4115 9.3999 9.4144 8.7692 0.4568 0.4814 0.5090 0.5068 0.5094 8.8503 0.4755 8.8574 0.4834 0.4762 0.4799 8.8743 0.5089 8.8762 0.5058 8.8534 0.5095 0.5022 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 1.0000 0.7115 -0.4115 -0.3999 -0.4144 -0.7692 0.5432 0.5186 0.4910 0.4932 0.4906 -0.8503 0.5245 -0.8574 0.5166 0.5238 0.5201 -0.8743 0.4911 -0.8762 0.4942 -0.8534 0.4905 0.4978 3.6482 0.9938 1.0001 0.9959 1.8819 0.7174 0.7216 0.7452 0.7686 0.7459 1.7597 0.7450 1.7507 0.7227 0.7463 0.7515 1.7130 0.7448 1.7099 0.7684 1.7365 0.7491 0.7343 3.6482 0.9938 1.0001 0.9959 1.8819 0.7174 0.7216 0.7452 0.7686 0.7459 1.7597 0.7450 1.7507 0.7227 0.7463 0.7515 1.7130 0.7448 1.7099 0.7684 1.7365 0.7491 0.7343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8674 0.9563 0.8727 0.8587 0.2587 0.7243 0.4523 0.7175 0.7454 0.6846 0.7429 0.4981 0.4990 0.2466 0.7205 0.5255 0.2452 0.2251 0.7455 0.6811 0.7379 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008134031 -782.101818149153 -0.17571 0.23861 0.06289 1.30176 -1.62985 -0.32809 5.86161 -5.08439 0.77723 0.84598 2.15031 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1463,-.2941,-.7998;-.7852,.8116,-.2063;1.057,.0959,-1.3766;.1212,-1.2441,.2127;-1.0654,-.8278,-1.8068;-2.3147,-1.1701,-1.3798;3.5014,1.5678,-.2694;3.3188,-1.2771,1.1208;.3623,2.3146,.298;-2.4119,-1.7612,1.8178;3.1821,1.6358,.6443;2.2805,2.1788,.6276;-3.2828,-1.4211,-.9722;-3.9304,-.7851,-1.3121;2.9775,.6595,.9798;-3.2199,-1.2889,.0531;1.0498,2.9168,.6226;.8044,3.1003,1.5381;2.6785,-.6531,1.486;1.8226,-.924,1.118;-3.0406,-1.0929,1.517;-2.5709,-.2554,1.6186;-.6875,-1.551,-2.3224; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 680.0330879914 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 2.009e-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 0.009 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1463,-.2941,-.7998;-.7852,.8116,-.2063;1.057,.0959,-1.3766;.1212,-1.2441,.2127;-1.0654,-.8278,-1.8068;-2.3147,-1.1701,-1.3798;3.5014,1.5678,-.2694;3.3188,-1.2771,1.1208;.3623,2.3146,.298;-2.4119,-1.7612,1.8178;3.1821,1.6358,.6443;2.2805,2.1788,.6276;-3.2828,-1.4211,-.9722;-3.9304,-.7851,-1.3121;2.9775,.6595,.9798;-3.2199,-1.2889,.0531;1.0498,2.9168,.6226;.8044,3.1003,1.5381;2.6785,-.6531,1.486;1.8226,-.924,1.118;-3.0406,-1.0929,1.517;-2.5709,-.2554,1.6186;-.6875,-1.551,-2.3224; 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 1622 GEPOL Volume 1057.3890 GEPOL Surface-area 795.5455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16598322 680.03308799 -1462.19907121 -2424.63993588 962.44086467 -0.14569341 -1559.36928185 777.20329863 2.00638531 46.000004375441 46.000004375441 92.000008750882 -49.257731534336 -4.187685740450 -53.445417274786 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8637 -681.7958 -681.5985 -532.1366 -532.0458 -531.2140 -531.2082 -531.1827 -530.7449 -192.2001 -35.7276 -34.4661 -34.3563 -32.5395 -32.4351 -31.1736 -31.0905 -30.9646 -30.4642 -17.7217 -17.6713 -17.6575 -17.6358 -17.4898 -16.7476 -16.7262 -16.6856 -16.1089 -15.3241 -15.2209 -13.9337 -13.7318 -13.3197 -13.1087 -13.0380 -12.8179 -12.7264 -12.5901 -12.2131 -12.1306 -11.6369 -11.3982 -11.0852 -11.0079 -10.9693 -10.5832 2.8538 3.2747 4.1220 4.2506 4.6508 4.8637 5.7078 6.1522 6.5443 7.5511 8.0303 8.3096 8.4190 9.3331 9.8910 9.9087 10.1496 12.6410 12.6493 13.4929 15.0974 20.9920 21.4868 21.6241 21.6966 23.1491 23.2739 23.5959 23.9694 24.1773 24.8986 25.5540 25.8122 25.9792 26.1714 26.4916 27.0756 27.4794 27.6752 28.0438 28.8286 29.5733 30.0724 30.7087 30.8548 31.1771 31.3813 31.6955 31.8345 32.1610 32.2546 32.5293 32.7135 33.5129 33.7064 34.1015 34.3755 34.8667 35.2918 35.3928 35.9094 36.1303 36.5739 37.5845 37.6874 39.1508 40.3403 40.8213 42.9492 44.7929 46.0884 46.1526 46.1738 46.2082 46.5129 46.7828 46.9383 47.2863 47.3862 47.4913 47.6577 47.6802 48.0433 48.5188 48.7468 48.9267 49.0227 49.2506 49.3273 49.4700 49.9957 50.7727 51.3487 51.6587 51.9843 53.2338 54.8709 56.8809 62.1941 64.6250 65.7276 66.2303 66.7992 66.9516 67.5790 67.9209 68.4903 70.4777 72.0338 72.4207 72.8684 73.2532 76.1159 76.2159 79.0586 80.0271 83.2301 87.8075 88.8159 89.0603 270.3911 687.9888 688.3607 692.8082 693.9578 697.2882 697.3291 889.8403 891.1152 899.1834 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712099 -0.411147 -0.399734 -0.413946 -0.770574 0.543009 0.518170 0.490791 0.493200 0.490428 -0.850207 0.524559 -0.857133 0.516548 0.523956 0.520174 -0.874380 0.491110 -0.875550 0.493874 -0.853017 0.490368 0.497404 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2879 9.4111 9.3997 9.4139 8.7706 0.4570 0.4818 0.5092 0.5068 0.5096 8.8502 0.4754 8.8571 0.4835 0.4760 0.4798 8.8744 0.5089 8.8756 0.5061 8.8530 0.5096 0.5026 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 1.0000 0.7121 -0.4111 -0.3997 -0.4139 -0.7706 0.5430 0.5182 0.4908 0.4932 0.4904 -0.8502 0.5246 -0.8571 0.5165 0.5240 0.5202 -0.8744 0.4911 -0.8756 0.4939 -0.8530 0.4904 0.4974 3.6474 0.9942 1.0005 0.9966 1.8801 0.7176 0.7221 0.7453 0.7687 0.7460 1.7594 0.7450 1.7513 0.7228 0.7462 0.7514 1.7129 0.7448 1.7109 0.7687 1.7369 0.7489 0.7346 3.6474 0.9942 1.0005 0.9966 1.8801 0.7176 0.7221 0.7453 0.7687 0.7460 1.7594 0.7450 1.7513 0.7228 0.7462 0.7514 1.7129 0.7448 1.7109 0.7687 1.7369 0.7489 0.7346 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8679 0.9569 0.8736 0.8565 0.2584 0.7247 0.4529 0.7180 0.7456 0.6845 0.7432 0.4978 0.4988 0.2469 0.7206 0.5257 0.2454 0.2249 0.7454 0.6819 0.7385 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008128110 -782.101950012491 -0.23357 0.26421 0.03064 1.29276 -1.60537 -0.31261 5.88530 -5.08824 0.79706 0.85672 2.17761 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1419,-.2919,-.7996;-.7798,.8163,-.2109;1.06,.0959,-1.3807;.1273,-1.2388,.2145;-1.0653,-.8304,-1.8031;-2.3165,-1.173,-1.3771;3.5002,1.568,-.2677;3.3184,-1.2767,1.1033;.3608,2.3169,.3035;-2.4131,-1.7574,1.8184;3.1817,1.6345,.6452;2.2794,2.1766,.6289;-3.2865,-1.424,-.9747;-3.9316,-.7841,-1.312;2.982,.659,.9844;-3.2247,-1.2974,.0512;1.0521,2.9176,.6222;.8121,3.1086,1.5374;2.6863,-.6553,1.4846;1.8249,-.9221,1.1272;-3.0486,-1.0978,1.5144;-2.5884,-.2559,1.6185;-.6881,-1.5536,-2.3186; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.7040003216 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 2.011e-02 Time for diagonalization 0.008 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 0.018 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1419,-.2919,-.7996;-.7798,.8163,-.2109;1.06,.0959,-1.3807;.1273,-1.2388,.2145;-1.0653,-.8304,-1.8031;-2.3165,-1.173,-1.3771;3.5002,1.568,-.2677;3.3184,-1.2767,1.1033;.3608,2.3169,.3035;-2.4131,-1.7574,1.8184;3.1817,1.6345,.6452;2.2794,2.1766,.6289;-3.2865,-1.424,-.9747;-3.9316,-.7841,-1.312;2.982,.659,.9844;-3.2247,-1.2974,.0512;1.0521,2.9176,.6222;.8121,3.1086,1.5374;2.6863,-.6553,1.4846;1.8249,-.9221,1.1272;-3.0486,-1.0978,1.5144;-2.5884,-.2559,1.6185;-.6881,-1.5536,-2.3186; 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 1622 GEPOL Volume 1057.1445 GEPOL Surface-area 795.9854 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16594797 679.70400032 -1461.86994829 -2423.98431024 962.11436195 -0.14584417 -1559.37810946 777.21216149 2.00637379 46.000017859678 46.000017859678 92.000035719356 -49.258823896712 -4.187742980586 -53.446566877299 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8651 -681.7986 -681.5986 -532.1294 -532.0483 -531.2175 -531.2082 -531.1871 -530.7374 -192.2025 -35.7304 -34.4712 -34.3586 -32.5435 -32.4384 -31.1802 -31.0998 -30.9706 -30.4491 -17.7224 -17.6748 -17.6694 -17.6396 -17.4852 -16.7522 -16.7301 -16.6866 -16.1060 -15.3271 -15.2214 -13.9372 -13.7326 -13.3257 -13.1102 -13.0371 -12.8207 -12.7306 -12.5901 -12.2167 -12.1319 -11.6384 -11.3916 -11.0864 -11.0100 -10.9707 -10.5757 2.8579 3.2747 4.1248 4.2531 4.6605 4.8725 5.7117 6.1530 6.5524 7.5459 8.0304 8.3202 8.4203 9.3291 9.8754 9.9265 10.1528 12.6124 12.6525 13.4847 15.0824 20.9735 21.4953 21.6251 21.6787 23.1480 23.2729 23.5965 23.9691 24.1735 24.8976 25.5586 25.8114 25.9913 26.1660 26.4988 27.1079 27.4745 27.7011 28.0601 28.8275 29.5860 30.0585 30.7111 30.8529 31.1805 31.3749 31.7126 31.8459 32.1721 32.2634 32.5480 32.7073 33.5111 33.6925 34.0815 34.3593 34.8592 35.2803 35.3928 35.8910 36.1088 36.5741 37.5818 37.6637 39.1518 40.3607 40.8380 42.9497 44.7967 46.0892 46.1544 46.1639 46.2003 46.5133 46.7745 46.9353 47.2920 47.3754 47.4851 47.6560 47.6780 48.0423 48.5371 48.7348 48.9308 49.0170 49.2491 49.3232 49.4858 49.9814 50.7674 51.3438 51.6664 51.9758 53.2311 54.8413 56.8504 62.1295 64.6465 65.7430 66.2640 66.8114 66.9127 67.5909 67.9566 68.4722 70.4358 72.0547 72.4159 72.8828 73.2697 76.1427 76.3003 79.1130 80.0160 83.1780 87.8045 88.8339 89.0476 270.3868 687.9863 688.3628 692.8190 693.9397 697.2794 697.3246 889.8436 891.1041 899.1707 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712456 -0.410669 -0.399545 -0.413386 -0.771930 0.542803 0.517988 0.490790 0.493232 0.490467 -0.850590 0.524701 -0.856942 0.516607 0.524203 0.520257 -0.874511 0.491209 -0.875341 0.493780 -0.852982 0.490416 0.496988 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2875 9.4107 9.3995 9.4134 8.7719 0.4572 0.4820 0.5092 0.5068 0.5095 8.8506 0.4753 8.8569 0.4834 0.4758 0.4797 8.8745 0.5088 8.8753 0.5062 8.8530 0.5096 0.5030 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 1.0000 0.7125 -0.4107 -0.3995 -0.4134 -0.7719 0.5428 0.5180 0.4908 0.4932 0.4905 -0.8506 0.5247 -0.8569 0.5166 0.5242 0.5203 -0.8745 0.4912 -0.8753 0.4938 -0.8530 0.4904 0.4970 3.6469 0.9948 1.0008 0.9974 1.8783 0.7180 0.7223 0.7453 0.7687 0.7459 1.7587 0.7447 1.7518 0.7227 0.7460 0.7513 1.7127 0.7447 1.7114 0.7688 1.7369 0.7486 0.7350 3.6469 0.9948 1.0008 0.9974 1.8783 0.7180 0.7223 0.7453 0.7687 0.7459 1.7587 0.7447 1.7518 0.7227 0.7460 0.7513 1.7127 0.7447 1.7114 0.7688 1.7369 0.7486 0.7350 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8686 0.9575 0.8745 0.8543 0.2583 0.7251 0.4534 0.7182 0.7456 0.6842 0.7432 0.4971 0.4985 0.2473 0.7205 0.5258 0.2455 0.2248 0.7453 0.6822 0.7388 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008119179 -782.102027472890 -0.27934 0.28676 0.00742 1.28186 -1.58007 -0.29820 5.90807 -5.08704 0.82104 0.87354 2.22037 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1359,-.2894,-.798;-.7715,.8241,-.2184;1.0645,.0921,-1.3858;.134,-1.2288,.2216;-1.0645,-.8354,-1.7961;-2.3194,-1.1756,-1.3728;3.5017,1.5721,-.2643;3.3225,-1.2766,1.0701;.3625,2.3192,.3117;-2.4125,-1.7528,1.8164;3.1821,1.6325,.6484;2.2826,2.1802,.6344;-3.2908,-1.4292,-.9778;-3.9346,-.7896,-1.3183;2.9801,.6562,.9835;-3.2342,-1.2996,.048;1.0571,2.9204,.6227;.8223,3.1235,1.5366;2.702,-.6613,1.4814;1.8312,-.9217,1.1417;-3.0646,-1.1091,1.512;-2.6259,-.2559,1.6218;-.688,-1.5602,-2.3097; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 679.0264603760 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 2.013e-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 0.010 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1359,-.2894,-.798;-.7715,.8241,-.2184;1.0645,.0921,-1.3858;.134,-1.2288,.2216;-1.0645,-.8354,-1.7961;-2.3194,-1.1756,-1.3728;3.5017,1.5721,-.2643;3.3225,-1.2766,1.0701;.3625,2.3192,.3117;-2.4125,-1.7528,1.8164;3.1821,1.6325,.6484;2.2826,2.1802,.6344;-3.2908,-1.4292,-.9778;-3.9346,-.7896,-1.3183;2.9801,.6562,.9835;-3.2342,-1.2996,.048;1.0571,2.9204,.6227;.8223,3.1235,1.5366;2.702,-.6613,1.4814;1.8312,-.9217,1.1417;-3.0646,-1.1091,1.512;-2.6259,-.2559,1.6218;-.688,-1.5602,-2.3097; 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 1623 GEPOL Volume 1057.1901 GEPOL Surface-area 797.2950 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -782.16585495 679.02646038 -1461.19231532 -2422.64847905 961.45616373 -0.14624410 -1559.37919125 777.21333630 2.00637215 46.000046299685 46.000046299685 92.000092599371 -49.258740522367 -4.187695566492 -53.446436088859 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8654 -681.8004 -681.5967 -532.1224 -532.0533 -531.2292 -531.2088 -531.2015 -530.7244 -192.2020 -35.7333 -34.4761 -34.3607 -32.5383 -32.4448 -31.1831 -31.0992 -30.9704 -30.4259 -17.7228 -17.6803 -17.6686 -17.6347 -17.4775 -16.7540 -16.7272 -16.6787 -16.1007 -15.3292 -15.2218 -13.9368 -13.7290 -13.3304 -13.1061 -13.0358 -12.8253 -12.7390 -12.5868 -12.2197 -12.1333 -11.6387 -11.3814 -11.0890 -11.0135 -10.9726 -10.5622 2.8572 3.2657 4.1189 4.2510 4.6647 4.8773 5.7075 6.1369 6.5551 7.5390 8.0233 8.3305 8.4219 9.3266 9.8443 9.9486 10.1617 12.5791 12.6594 13.4760 15.0660 20.9532 21.4980 21.6319 21.6854 23.1239 23.2753 23.6021 23.9692 24.1750 24.8993 25.5530 25.8041 25.9870 26.1519 26.5140 27.1432 27.4534 27.7365 28.0766 28.8106 29.5972 30.0427 30.6936 30.8476 31.1787 31.3635 31.7192 31.8626 32.1825 32.2579 32.5633 32.6904 33.4978 33.6764 34.0419 34.3310 34.8309 35.2733 35.4099 35.8538 36.0673 36.5728 37.5787 37.6308 39.1272 40.3953 40.8774 42.9484 44.8053 46.0944 46.1539 46.1722 46.1959 46.5184 46.7672 46.9324 47.3022 47.3668 47.4847 47.6626 47.6806 48.0363 48.5533 48.7269 48.9376 49.0115 49.2477 49.3206 49.5122 49.9720 50.7623 51.3384 51.6651 51.9694 53.2171 54.7998 56.8082 62.0531 64.6328 65.7704 66.2958 66.7646 66.8648 67.6065 67.9591 68.4940 70.3888 72.0128 72.3928 72.8538 73.2858 76.1546 76.3774 79.1422 80.0324 83.1074 87.7961 88.8487 89.0510 270.3901 687.9691 688.3500 692.8278 693.9327 697.2882 697.3385 889.8577 891.0827 899.1496 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712534 -0.410022 -0.399331 -0.412504 -0.773678 0.542474 0.517844 0.490919 0.493323 0.490642 -0.851298 0.524815 -0.856653 0.516641 0.524363 0.520291 -0.874696 0.491392 -0.874701 0.493533 -0.852892 0.490588 0.496414 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2875 9.4100 9.3993 9.4125 8.7737 0.4575 0.4822 0.5091 0.5067 0.5094 8.8513 0.4752 8.8567 0.4834 0.4756 0.4797 8.8747 0.5086 8.8747 0.5065 8.8529 0.5094 0.5036 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 1.0000 0.7125 -0.4100 -0.3993 -0.4125 -0.7737 0.5425 0.5178 0.4909 0.4933 0.4906 -0.8513 0.5248 -0.8567 0.5166 0.5244 0.5203 -0.8747 0.4914 -0.8747 0.4935 -0.8529 0.4906 0.4964 3.6468 0.9956 1.0011 0.9985 1.8758 0.7186 0.7224 0.7451 0.7688 0.7457 1.7573 0.7446 1.7522 0.7227 0.7457 0.7512 1.7124 0.7445 1.7126 0.7689 1.7369 0.7479 0.7354 3.6468 0.9956 1.0011 0.9985 1.8758 0.7186 0.7224 0.7451 0.7688 0.7457 1.7573 0.7446 1.7522 0.7227 0.7457 0.7512 1.7124 0.7445 1.7126 0.7689 1.7369 0.7479 0.7354 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8698 0.9581 0.8762 0.8517 0.2579 0.7256 0.4544 0.7183 0.7455 0.6836 0.7430 0.4964 0.4977 0.2479 0.7205 0.5257 0.2460 0.2248 0.7450 0.6831 0.7394 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008101452 -782.102106014205 -0.34912 0.31319 -0.03592 1.28230 -1.53839 -0.25609 5.91623 -5.08075 0.83548 0.87458 2.22301 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1355,-.2888,-.7967;-.77,.8271,-.221;1.0656,.089,-1.3854;.1326,-1.2248,.2263;-1.0638,-.8367,-1.7939;-2.3194,-1.1765,-1.3718;3.5046,1.5742,-.2629;3.3255,-1.2767,1.0623;.3636,2.3214,.3137;-2.4135,-1.7503,1.8149;3.183,1.6341,.6495;2.2803,2.177,.633;-3.2913,-1.4307,-.9791;-3.9344,-.7903,-1.3195;2.9867,.6565,.9855;-3.237,-1.3041,.0475;1.0588,2.9222,.6243;.8242,3.1268,1.5379;2.7062,-.6631,1.4776;1.8352,-.9217,1.138;-3.0717,-1.1121,1.5115;-2.6417,-.2544,1.6236;-.6872,-1.5628,-2.3058; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.8154656446 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 2.011e-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 0.015 sec Total time needed 0.021 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1355,-.2888,-.7967;-.77,.8271,-.221;1.0656,.089,-1.3854;.1326,-1.2248,.2263;-1.0638,-.8367,-1.7939;-2.3194,-1.1765,-1.3718;3.5046,1.5742,-.2629;3.3255,-1.2767,1.0623;.3636,2.3214,.3137;-2.4135,-1.7503,1.8149;3.183,1.6341,.6495;2.2803,2.177,.633;-3.2913,-1.4307,-.9791;-3.9344,-.7903,-1.3195;2.9867,.6565,.9855;-3.237,-1.3041,.0475;1.0588,2.9222,.6243;.8242,3.1268,1.5379;2.7062,-.6631,1.4776;1.8352,-.9217,1.138;-3.0717,-1.1121,1.5115;-2.6417,-.2544,1.6236;-.6872,-1.5628,-2.3058; 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 1623 GEPOL Volume 1057.0688 GEPOL Surface-area 797.6630 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16576573 678.81546564 -1460.98123138 -2422.23472993 961.25349856 -0.14633677 -1559.37629844 777.21053270 2.00637566 46.000050409560 46.000050409560 92.000100819119 -49.258621306740 -4.187679846880 -53.446301153620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8616 -681.8029 -681.5970 -532.1178 -532.0542 -531.2234 -531.2118 -531.2025 -530.7145 -192.1977 -35.7332 -34.4746 -34.3613 -32.5307 -32.4438 -31.1864 -31.0930 -30.9721 -30.4213 -17.7227 -17.6754 -17.6646 -17.6294 -17.4764 -16.7577 -16.7281 -16.6743 -16.0999 -15.3288 -15.2210 -13.9351 -13.7268 -13.3290 -13.1042 -13.0350 -12.8240 -12.7383 -12.5870 -12.2186 -12.1322 -11.6381 -11.3791 -11.0908 -11.0102 -10.9724 -10.5584 2.8570 3.2619 4.1183 4.2506 4.6630 4.8779 5.7065 6.1340 6.5557 7.5380 8.0208 8.3262 8.4259 9.3257 9.8467 9.9436 10.1661 12.5818 12.6617 13.4797 15.0692 20.9487 21.5030 21.6325 21.6897 23.1263 23.2797 23.5984 23.9691 24.1760 24.8981 25.5524 25.8030 25.9852 26.1490 26.5152 27.1517 27.4516 27.7424 28.0762 28.8069 29.5983 30.0397 30.6921 30.8442 31.1813 31.3622 31.7174 31.8620 32.1903 32.2598 32.5625 32.6829 33.4930 33.6746 34.0282 34.3299 34.8293 35.2733 35.3994 35.8409 36.0591 36.5756 37.5731 37.6297 39.1272 40.3881 40.8847 42.9474 44.8072 46.1012 46.1601 46.1713 46.2024 46.5227 46.7686 46.9384 47.3043 47.3653 47.4871 47.6630 47.6828 48.0424 48.5545 48.7319 48.9423 49.0142 49.2490 49.3187 49.5165 49.9702 50.7604 51.3395 51.6685 51.9703 53.2112 54.7951 56.8029 62.0600 64.6233 65.7727 66.2955 66.7692 66.8748 67.6042 67.9584 68.4869 70.3906 72.0040 72.3914 72.8543 73.2869 76.1592 76.3789 79.1311 80.0469 83.1073 87.7949 88.8466 89.0628 270.3993 687.9710 688.3509 692.8306 693.9336 697.2896 697.3418 889.8651 891.0757 899.1439 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712209 -0.409856 -0.399436 -0.412511 -0.773416 0.542449 0.517812 0.490885 0.493332 0.490641 -0.851366 0.524908 -0.856773 0.516681 0.524298 0.520301 -0.874665 0.491463 -0.874722 0.493548 -0.852644 0.490569 0.496292 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2878 9.4099 9.3994 9.4125 8.7734 0.4576 0.4822 0.5091 0.5067 0.5094 8.8514 0.4751 8.8568 0.4833 0.4757 0.4797 8.8747 0.5085 8.8747 0.5065 8.8526 0.5094 0.5037 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 1.0000 0.7122 -0.4099 -0.3994 -0.4125 -0.7734 0.5424 0.5178 0.4909 0.4933 0.4906 -0.8514 0.5249 -0.8568 0.5167 0.5243 0.5203 -0.8747 0.4915 -0.8747 0.4935 -0.8526 0.4906 0.4963 3.6472 0.9957 1.0008 0.9984 1.8761 0.7187 0.7224 0.7451 0.7687 0.7458 1.7572 0.7443 1.7520 0.7226 0.7458 0.7512 1.7124 0.7445 1.7127 0.7689 1.7373 0.7478 0.7356 3.6472 0.9957 1.0008 0.9984 1.8761 0.7187 0.7224 0.7451 0.7687 0.7458 1.7572 0.7443 1.7520 0.7226 0.7458 0.7512 1.7124 0.7445 1.7127 0.7689 1.7373 0.7478 0.7356 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8704 0.9580 0.8761 0.8519 0.2578 0.7257 0.4544 0.7183 0.7456 0.6836 0.7429 0.4959 0.4979 0.2480 0.7205 0.5255 0.2459 0.2251 0.7450 0.6831 0.7396 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008095482 -782.102052678037 -0.35298 0.31368 -0.03930 1.27756 -1.52927 -0.25170 5.90801 -5.07254 0.83548 0.87345 2.22014 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1371,-.289,-.7952;-.7717,.8276,-.2211;1.0653,.0872,-1.3822;.1291,-1.2228,.2307;-1.0627,-.837,-1.7928;-2.3176,-1.1791,-1.3711;3.5067,1.577,-.2636;3.3302,-1.2768,1.0613;.3675,2.3204,.3128;-2.421,-1.7494,1.8139;3.1861,1.6363,.6499;2.284,2.1811,.6359;-3.2902,-1.4314,-.9794;-3.9324,-.7907,-1.3211;2.9894,.6573,.9826;-3.2388,-1.3075,.048;1.0601,2.9225,.6262;.8216,3.1258,1.5389;2.7082,-.664,1.4721;1.8392,-.9245,1.1293;-3.0791,-1.1109,1.5118;-2.6508,-.2532,1.6256;-.6851,-1.5639,-2.3032; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.7314271687 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 2.008e-02 Time for diagonalization 0.008 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 0.022 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1371,-.289,-.7952;-.7717,.8276,-.2211;1.0653,.0872,-1.3822;.1291,-1.2228,.2307;-1.0627,-.837,-1.7928;-2.3176,-1.1791,-1.3711;3.5067,1.577,-.2636;3.3302,-1.2768,1.0613;.3675,2.3204,.3128;-2.421,-1.7494,1.8139;3.1861,1.6363,.6499;2.284,2.1811,.6359;-3.2902,-1.4314,-.9794;-3.9324,-.7907,-1.3211;2.9894,.6573,.9826;-3.2388,-1.3075,.048;1.0601,2.9225,.6262;.8216,3.1258,1.5389;2.7082,-.664,1.4721;1.8392,-.9245,1.1293;-3.0791,-1.1109,1.5118;-2.6508,-.2532,1.6256;-.6851,-1.5639,-2.3032; 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 1620 GEPOL Volume 1057.0744 GEPOL Surface-area 797.7150 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16587255 678.73142717 -1460.89729972 -2422.07837741 961.18107770 -0.14623184 -1559.38071792 777.21484537 2.00637022 46.000049961904 46.000049961904 92.000099923808 -49.258805356314 -4.187702011389 -53.446507367704 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8574 -681.7934 -681.5916 -532.1197 -532.0491 -531.2409 -531.2143 -531.2030 -530.7312 -192.1960 -35.7309 -34.4701 -34.3575 -32.5243 -32.4397 -31.1898 -31.1050 -30.9754 -30.4334 -17.7247 -17.6704 -17.6614 -17.6238 -17.4799 -16.7611 -16.7341 -16.6898 -16.1024 -15.3263 -15.2202 -13.9357 -13.7302 -13.3267 -13.1057 -13.0333 -12.8235 -12.7366 -12.5854 -12.2141 -12.1296 -11.6345 -11.3832 -11.0906 -11.0168 -10.9747 -10.5654 2.8575 3.2602 4.1197 4.2501 4.6593 4.8764 5.7081 6.1370 6.5553 7.5400 8.0182 8.3174 8.4253 9.3216 9.8528 9.9367 10.1672 12.5974 12.6623 13.4862 15.0792 20.9486 21.5048 21.6426 21.6938 23.1214 23.2811 23.5882 23.9661 24.1765 24.9023 25.5566 25.8086 25.9846 26.1482 26.5157 27.1451 27.4502 27.7310 28.0629 28.8030 29.5887 30.0515 30.6958 30.8396 31.1827 31.3663 31.7118 31.8574 32.1930 32.2584 32.5533 32.6816 33.4883 33.6745 34.0253 34.3404 34.8174 35.2794 35.3952 35.8439 36.0536 36.5778 37.5742 37.6360 39.1345 40.3748 40.8774 42.9497 44.8064 46.1071 46.1614 46.1761 46.2151 46.5236 46.7801 46.9379 47.3008 47.3644 47.4830 47.6563 47.6727 48.0425 48.5454 48.7371 48.9481 49.0209 49.2481 49.3179 49.5059 49.9655 50.7639 51.3435 51.6587 51.9708 53.2087 54.8030 56.8061 62.1033 64.6259 65.7602 66.2913 66.7991 66.8997 67.5954 67.9344 68.4691 70.4144 72.0266 72.4059 72.8667 73.2816 76.1634 76.3435 79.1077 80.0551 83.1347 87.7878 88.8405 89.0833 270.4087 687.9625 688.3523 692.8210 693.9257 697.2816 697.3243 889.8742 891.0784 899.1449 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711652 -0.409869 -0.399558 -0.412630 -0.772892 0.542540 0.517886 0.490770 0.493354 0.490722 -0.851472 0.524900 -0.856848 0.516688 0.524354 0.520411 -0.874612 0.491507 -0.874835 0.493617 -0.852786 0.490655 0.496447 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2883 9.4099 9.3996 9.4126 8.7729 0.4575 0.4821 0.5092 0.5066 0.5093 8.8515 0.4751 8.8568 0.4833 0.4756 0.4796 8.8746 0.5085 8.8748 0.5064 8.8528 0.5093 0.5036 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 1.0000 0.7117 -0.4099 -0.3996 -0.4126 -0.7729 0.5425 0.5179 0.4908 0.4934 0.4907 -0.8515 0.5249 -0.8568 0.5167 0.5244 0.5204 -0.8746 0.4915 -0.8748 0.4936 -0.8528 0.4907 0.4964 3.6479 0.9956 1.0006 0.9983 1.8768 0.7186 0.7223 0.7452 0.7687 0.7457 1.7573 0.7443 1.7519 0.7226 0.7457 0.7511 1.7125 0.7445 1.7124 0.7689 1.7372 0.7477 0.7354 3.6479 0.9956 1.0006 0.9983 1.8768 0.7186 0.7223 0.7452 0.7687 0.7457 1.7573 0.7443 1.7519 0.7226 0.7457 0.7511 1.7125 0.7445 1.7124 0.7689 1.7372 0.7477 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8705 0.9577 0.8759 0.8530 0.2577 0.7256 0.4544 0.7183 0.7457 0.6837 0.7428 0.4959 0.4980 0.2481 0.7204 0.5253 0.2457 0.2251 0.7450 0.6829 0.7396 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008092024 -782.102154280722 -0.33634 0.30309 -0.03325 1.27314 -1.52975 -0.25661 5.88750 -5.06041 0.82709 0.86662 2.20278 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.136,-.2877,-.7906;-.7707,.8326,-.2247;1.0675,.0838,-1.3787;.1291,-1.2133,.2433;-1.059,-.8413,-1.7855;-2.3157,-1.1842,-1.3676;3.5144,1.5843,-.261;3.3391,-1.2787,1.0303;.371,2.3214,.3193;-2.4368,-1.7443,1.8113;3.1924,1.6408,.6526;2.2881,2.1835,.6392;-3.2898,-1.437,-.9818;-3.9313,-.7989,-1.33;3.0006,.6587,.9801;-3.2481,-1.3123,.0466;1.0652,2.9237,.629;.827,3.1337,1.5405;2.7246,-.6693,1.4582;1.8485,-.9243,1.1278;-3.1051,-1.1158,1.5109;-2.6946,-.2506,1.6323;-.6796,-1.5698,-2.2924; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.1079848086 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 2.005e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.031 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.136,-.2877,-.7906;-.7707,.8326,-.2247;1.0675,.0838,-1.3787;.1291,-1.2133,.2433;-1.059,-.8413,-1.7855;-2.3157,-1.1842,-1.3676;3.5144,1.5843,-.261;3.3391,-1.2787,1.0303;.371,2.3214,.3193;-2.4368,-1.7443,1.8113;3.1924,1.6408,.6526;2.2881,2.1835,.6392;-3.2898,-1.437,-.9818;-3.9313,-.7989,-1.33;3.0006,.6587,.9801;-3.2481,-1.3123,.0466;1.0652,2.9237,.629;.827,3.1337,1.5405;2.7246,-.6693,1.4582;1.8485,-.9243,1.1278;-3.1051,-1.1158,1.5109;-2.6946,-.2506,1.6323;-.6796,-1.5698,-2.2924; 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 1624 GEPOL Volume 1056.9175 GEPOL Surface-area 798.6936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16578138 678.10798481 -1460.27376619 -2420.86759784 960.59383166 -0.14640941 -1559.37827690 777.21249552 2.00637314 46.000063678825 46.000063678825 92.000127357650 -49.258707289013 -4.187678391705 -53.446385680719 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8521 -681.7901 -681.5869 -532.1275 -532.0502 -531.2341 -531.2169 -531.1981 -530.7199 -192.1829 -35.7262 -34.4641 -34.3512 -32.5189 -32.4381 -31.1838 -31.1057 -30.9685 -30.4328 -17.7277 -17.6724 -17.6543 -17.6145 -17.4810 -16.7595 -16.7277 -16.6958 -16.1004 -15.3210 -15.2162 -13.9306 -13.7318 -13.3206 -13.1001 -13.0278 -12.8233 -12.7295 -12.5828 -12.2084 -12.1252 -11.6287 -11.3816 -11.0901 -11.0165 -10.9718 -10.5619 2.8580 3.2523 4.1145 4.2500 4.6560 4.8778 5.7129 6.1265 6.5548 7.5362 8.0095 8.3064 8.4223 9.3219 9.8478 9.9309 10.1697 12.6157 12.6678 13.4899 15.0819 20.9340 21.5093 21.6635 21.7093 23.1124 23.2870 23.5765 23.9592 24.1821 24.9151 25.5502 25.8132 25.9784 26.1366 26.5286 27.1548 27.4406 27.7396 28.0567 28.7856 29.5841 30.0483 30.6966 30.8309 31.1876 31.3611 31.7091 31.8584 32.2100 32.2580 32.5495 32.6683 33.4671 33.6728 33.9855 34.3343 34.7923 35.2754 35.3850 35.8063 36.0322 36.5831 37.5669 37.6278 39.1247 40.3775 40.8971 42.9411 44.8100 46.1193 46.1604 46.1799 46.2333 46.5291 46.7905 46.9453 47.3089 47.3704 47.4853 47.6576 47.6704 48.0533 48.5383 48.7446 48.9567 49.0279 49.2518 49.3203 49.5024 49.9613 50.7550 51.3450 51.6535 51.9725 53.1994 54.7910 56.7803 62.1539 64.6251 65.7528 66.2953 66.7696 66.9108 67.5817 67.9152 68.4688 70.4299 72.0375 72.3983 72.8385 73.2867 76.1825 76.3372 79.0769 80.0809 83.1460 87.7583 88.8394 89.1129 270.4340 687.9624 688.3375 692.8110 693.9422 697.2782 697.3060 889.8862 891.0558 899.1190 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.710562 -0.409671 -0.400038 -0.412933 -0.771891 0.542744 0.517821 0.490779 0.493463 0.490886 -0.851716 0.525149 -0.857183 0.516693 0.524225 0.520511 -0.874550 0.491673 -0.874840 0.493471 -0.852550 0.490912 0.496484 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2894 9.4097 9.4000 9.4129 8.7719 0.4573 0.4822 0.5092 0.5065 0.5091 8.8517 0.4749 8.8572 0.4833 0.4758 0.4795 8.8745 0.5083 8.8748 0.5065 8.8525 0.5091 0.5035 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 1.0000 0.7106 -0.4097 -0.4000 -0.4129 -0.7719 0.5427 0.5178 0.4908 0.4935 0.4909 -0.8517 0.5251 -0.8572 0.5167 0.5242 0.5205 -0.8745 0.4917 -0.8748 0.4935 -0.8525 0.4909 0.4965 3.6493 0.9956 0.9998 0.9978 1.8780 0.7185 0.7223 0.7452 0.7686 0.7455 1.7570 0.7439 1.7513 0.7226 0.7459 0.7509 1.7126 0.7443 1.7125 0.7691 1.7376 0.7472 0.7353 3.6493 0.9956 0.9998 0.9978 1.8780 0.7185 0.7223 0.7452 0.7686 0.7455 1.7570 0.7439 1.7513 0.7226 0.7459 0.7509 1.7126 0.7443 1.7125 0.7691 1.7376 0.7472 0.7353 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8716 0.9570 0.8757 0.8549 0.2572 0.7255 0.4548 0.7184 0.7456 0.6835 0.7426 0.4951 0.4984 0.2484 0.7204 0.5243 0.2455 0.2259 0.7448 0.6830 0.7399 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008073853 -782.102154427115 -0.35730 0.29833 -0.05897 1.26327 -1.50064 -0.23737 5.84989 -5.02990 0.81998 0.85568 2.17497 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.136,-.2877,-.7906;-.7707,.8326,-.2247;1.0675,.0838,-1.3787;.1291,-1.2133,.2433;-1.059,-.8413,-1.7855;-2.3157,-1.1842,-1.3676;3.5144,1.5843,-.261;3.3391,-1.2787,1.0303;.371,2.3214,.3193;-2.4368,-1.7443,1.8113;3.1924,1.6408,.6526;2.2881,2.1835,.6392;-3.2898,-1.437,-.9818;-3.9313,-.7989,-1.33;3.0006,.6587,.9801;-3.2481,-1.3123,.0466;1.0652,2.9237,.629;.827,3.1337,1.5405;2.7246,-.6693,1.4582;1.8485,-.9243,1.1278;-3.1051,-1.1158,1.5109;-2.6946,-.2506,1.6323;-.6796,-1.5698,-2.2924; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.1079848086 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 2.005e-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 0.013 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.136,-.2877,-.7906;-.7707,.8326,-.2247;1.0675,.0838,-1.3787;.1291,-1.2133,.2433;-1.059,-.8413,-1.7855;-2.3157,-1.1842,-1.3676;3.5144,1.5843,-.261;3.3391,-1.2787,1.0303;.371,2.3214,.3193;-2.4368,-1.7443,1.8113;3.1924,1.6408,.6526;2.2881,2.1835,.6392;-3.2898,-1.437,-.9818;-3.9313,-.7989,-1.33;3.0006,.6587,.9801;-3.2481,-1.3123,.0466;1.0652,2.9237,.629;.827,3.1337,1.5405;2.7246,-.6693,1.4582;1.8485,-.9243,1.1278;-3.1051,-1.1158,1.5109;-2.6946,-.2506,1.6323;-.6796,-1.5698,-2.2924; 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 1624 GEPOL Volume 1056.9175 GEPOL Surface-area 798.6936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16574964 678.10798481 -1460.27373444 -2420.86585289 960.59211844 -0.14640867 -1559.37625351 777.21050387 2.00637568 46.000063679913 46.000063679913 92.000127359826 -49.258649881645 -4.187676315271 -53.446326196916 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8503 -681.7917 -681.5878 -532.1227 -532.0511 -531.2272 -531.2166 -531.1929 -530.7179 -192.1837 -35.7263 -34.4639 -34.3517 -32.5174 -32.4381 -31.1829 -31.1036 -30.9673 -30.4322 -17.7277 -17.6712 -17.6541 -17.6134 -17.4807 -16.7591 -16.7266 -16.6940 -16.1005 -15.3212 -15.2161 -13.9301 -13.7309 -13.3200 -13.0991 -13.0277 -12.8225 -12.7285 -12.5825 -12.2086 -12.1250 -11.6288 -11.3814 -11.0893 -11.0145 -10.9704 -10.5615 2.8583 3.2526 4.1148 4.2503 4.6562 4.8780 5.7135 6.1269 6.5552 7.5362 8.0099 8.3071 8.4225 9.3223 9.8479 9.9317 10.1698 12.6156 12.6675 13.4897 15.0816 20.9345 21.5095 21.6640 21.7098 23.1131 23.2873 23.5766 23.9594 24.1823 24.9154 25.5507 25.8139 25.9797 26.1370 26.5289 27.1552 27.4408 27.7403 28.0574 28.7859 29.5845 30.0488 30.6979 30.8317 31.1880 31.3613 31.7099 31.8591 32.2104 32.2585 32.5498 32.6687 33.4671 33.6730 33.9855 34.3345 34.7925 35.2755 35.3855 35.8064 36.0324 36.5831 37.5669 37.6278 39.1249 40.3778 40.8974 42.9413 44.8099 46.1200 46.1613 46.1802 46.2331 46.5293 46.7905 46.9467 47.3093 47.3713 47.4864 47.6585 47.6716 48.0545 48.5385 48.7450 48.9569 49.0284 49.2525 49.3210 49.5034 49.9618 50.7558 51.3452 51.6540 51.9732 53.2000 54.7909 56.7803 62.1539 64.6265 65.7527 66.2955 66.7706 66.9108 67.5815 67.9162 68.4687 70.4298 72.0390 72.3987 72.8393 73.2867 76.1829 76.3382 79.0779 80.0811 83.1462 87.7580 88.8391 89.1127 270.4333 687.9664 688.3405 692.8135 693.9445 697.2796 697.3086 889.8863 891.0554 899.1188 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.710534 -0.409651 -0.400041 -0.412947 -0.771856 0.542745 0.517795 0.490742 0.493459 0.490846 -0.851656 0.525133 -0.857205 0.516698 0.524198 0.520497 -0.874551 0.491678 -0.874773 0.493451 -0.852461 0.490894 0.496473 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2895 9.4097 9.4000 9.4129 8.7719 0.4573 0.4822 0.5093 0.5065 0.5092 8.8517 0.4749 8.8572 0.4833 0.4758 0.4795 8.8746 0.5083 8.8748 0.5065 8.8525 0.5091 0.5035 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 1.0000 0.7105 -0.4097 -0.4000 -0.4129 -0.7719 0.5427 0.5178 0.4907 0.4935 0.4908 -0.8517 0.5251 -0.8572 0.5167 0.5242 0.5205 -0.8746 0.4917 -0.8748 0.4935 -0.8525 0.4909 0.4965 3.6494 0.9957 0.9998 0.9977 1.8780 0.7185 0.7223 0.7453 0.7686 0.7455 1.7571 0.7439 1.7512 0.7226 0.7459 0.7509 1.7126 0.7443 1.7125 0.7691 1.7377 0.7472 0.7353 3.6494 0.9957 0.9998 0.9977 1.8780 0.7185 0.7223 0.7453 0.7686 0.7455 1.7571 0.7439 1.7512 0.7226 0.7459 0.7509 1.7126 0.7443 1.7125 0.7691 1.7377 0.7472 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8716 0.9570 0.8757 0.8549 0.2572 0.7255 0.4548 0.7184 0.7456 0.6835 0.7427 0.4951 0.4984 0.2484 0.7204 0.5243 0.2455 0.2260 0.7448 0.6831 0.7399 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008073853 -782.102122684625 -0.35730 0.29827 -0.05904 1.26327 -1.50060 -0.23732 5.84989 -5.02979 0.82009 0.85578 2.17522