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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7567,.3301,-.4693;.2846,-.0904,.7756;2.0346,.8701,-.3384;.864,-.8373,-1.3127;-.1845,1.2731,-1.0287;-1.6634,1.2319,-.805;2.0135,-1.8761,-.9366;3.4852,-1.3366,2.005;-4.1051,3.4419,.8056;-3.1175,-1.3671,.8756;2.7307,-2.4645,-.57;3.5616,-2.1874,-.9879;-2.6698,1.1934,-.5988;-2.9698,2.1165,-.2808;2.7947,-2.2545,.505;-2.7862,.5152,.1588;-3.4027,3.5221,.15;-3.8193,3.9534,-.6048;2.804,-1.9972,1.8188;1.9661,-1.5601,2.0241;-2.8335,-.5343,1.2697;-1.9024,-.6727,1.483;.0515,1.5892,-1.9076; 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 656.5585608750 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 2.041e-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 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7567,.3301,-.4693;.2846,-.0904,.7756;2.0346,.8701,-.3384;.864,-.8373,-1.3127;-.1845,1.2731,-1.0287;-1.6634,1.2319,-.805;2.0135,-1.8761,-.9366;3.4852,-1.3366,2.005;-4.1051,3.4419,.8056;-3.1175,-1.3671,.8756;2.7307,-2.4645,-.57;3.5616,-2.1874,-.9879;-2.6698,1.1934,-.5988;-2.9698,2.1165,-.2808;2.7947,-2.2545,.505;-2.7862,.5152,.1588;-3.4027,3.5221,.15;-3.8193,3.9534,-.6048;2.804,-1.9972,1.8188;1.9661,-1.5601,2.0241;-2.8335,-.5343,1.2697;-1.9024,-.6727,1.483;.0515,1.5892,-1.9076; 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 1625 GEPOL Volume 1058.6753 GEPOL Surface-area 796.8687 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16188483 656.55856087 -1438.72044570 -2378.91052866 940.19008296 -0.14809457 -1559.38996496 777.22808014 2.00634795 46.000018917667 46.000018917667 92.000037835334 -49.262022751708 -4.187047636634 -53.449070388342 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 -682.0225 -681.7018 -681.4925 -532.4879 -531.7077 -531.6754 -531.0513 -531.0309 -530.3983 -192.1171 -35.7082 -34.4969 -34.2868 -32.8336 -32.1692 -31.5614 -31.0100 -30.8468 -30.1565 -18.1023 -17.9431 -17.5066 -17.4501 -17.2461 -17.1000 -16.5847 -16.5609 -16.0748 -15.3010 -15.1389 -14.0055 -13.7697 -13.3376 -13.0526 -12.9926 -12.9158 -12.7698 -12.3697 -12.1958 -12.0453 -11.6125 -11.4118 -11.2558 -11.0080 -10.7751 -10.3057 2.8923 3.3556 3.8695 4.3058 4.5113 5.5211 6.0459 6.1645 6.4792 6.7553 7.2391 8.1926 8.8738 9.2454 9.7060 9.7434 10.3595 12.0451 12.9634 13.5473 14.8483 20.7112 20.8539 21.3448 22.4193 22.8997 23.1356 23.7883 24.0359 24.2445 24.5866 25.4944 25.6097 25.6991 26.1850 26.5033 27.1884 27.6858 27.7757 28.3477 28.6459 29.4509 30.0357 30.4149 30.8704 31.1817 31.3197 31.4679 31.7558 31.9135 32.3002 32.5641 32.5964 32.8800 33.6955 34.0220 34.2932 34.5762 35.1469 35.8020 35.8990 36.5775 37.0706 38.0113 38.5919 39.5985 39.7917 41.3968 42.3400 44.8535 45.6192 45.7933 46.3635 46.5568 46.5862 46.8611 46.9682 47.2055 47.3876 47.5042 47.7920 47.8641 47.8724 48.0137 48.4273 48.6697 48.8317 48.9651 49.1862 49.5848 49.8937 50.4554 51.4591 52.1972 52.4150 52.6704 53.9103 56.6580 62.8811 64.4979 64.7515 65.0070 65.5177 65.8775 67.0116 67.7588 70.4445 71.5989 72.0996 72.1855 73.0127 73.9865 75.4823 77.6134 79.2610 79.3667 83.1595 86.7700 88.7283 89.0002 270.8612 687.6048 688.2919 690.8774 694.1321 696.0570 697.8829 889.6749 890.6007 898.5655 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 0.705302 -0.403574 -0.401005 -0.433920 -0.760429 0.531391 0.533172 0.505125 0.486843 0.486659 -0.835657 0.526788 -0.900917 0.511439 0.537469 0.511117 -0.856660 0.486913 -0.841964 0.503012 -0.860131 0.480415 0.488613 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 4.2947 9.4036 9.4010 9.4339 8.7604 0.4686 0.4668 0.4949 0.5132 0.5133 8.8357 0.4732 8.9009 0.4886 0.4625 0.4889 8.8567 0.5131 8.8420 0.4970 8.8601 0.5196 0.5114 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 0.7053 -0.4036 -0.4010 -0.4339 -0.7604 0.5314 0.5332 0.5051 0.4868 0.4867 -0.8357 0.5268 -0.9009 0.5114 0.5375 0.5111 -0.8567 0.4869 -0.8420 0.5030 -0.8601 0.4804 0.4886 3.6482 0.9948 0.9980 0.9739 1.8873 0.7399 0.7387 0.7317 0.7480 0.7482 1.7910 0.7126 1.6921 0.7661 0.7217 0.7651 1.7244 0.7478 1.7637 0.7407 1.7213 0.7658 0.7423 3.6482 0.9948 0.9980 0.9739 1.8873 0.7399 0.7387 0.7317 0.7480 0.7482 1.7910 0.7126 1.6921 0.7661 0.7217 0.7651 1.7244 0.7478 1.7637 0.7407 1.7213 0.7658 0.7423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9102 0.9645 0.7808 0.9160 0.1500 0.2023 0.7311 0.5308 0.5848 0.7310 0.7484 0.7491 0.7113 0.4440 0.5507 0.5491 0.2135 0.2788 0.2156 0.7483 0.7205 0.7347 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007596560 -782.098981518361 -9.92215 9.09369 -0.82846 0.32627 -0.83051 -0.50425 3.50479 -3.18893 0.31585 1.01999 2.59260 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7569,.3319,-.4668;.285,-.0867,.7797;2.0357,.8697,-.3382;.8619,-.8362,-1.3083;-.1836,1.276,-1.0258;-1.6634,1.2321,-.8059;2.0134,-1.8742,-.9358;3.488,-1.336,2.0016;-4.1067,3.441,.8038;-3.1182,-1.367,.8742;2.7284,-2.4657,-.5712;3.5601,-2.194,-.9911;-2.67,1.1944,-.6006;-2.9695,2.1172,-.2806;2.796,-2.2541,.5029;-2.7871,.5147,.1557;-3.4036,3.5214,.1488;-3.8215,3.952,-.6061;2.8077,-1.9982,1.8179;1.9697,-1.5626,2.0289;-2.8345,-.5337,1.2684;-1.9041,-.6728,1.4846;.0525,1.5893,-1.9057; 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 656.5060808256 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 2.041e-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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7569,.3319,-.4668;.285,-.0867,.7797;2.0357,.8697,-.3382;.8619,-.8362,-1.3083;-.1836,1.276,-1.0258;-1.6634,1.2321,-.8059;2.0134,-1.8742,-.9358;3.488,-1.336,2.0016;-4.1067,3.441,.8038;-3.1182,-1.367,.8742;2.7284,-2.4657,-.5712;3.5601,-2.194,-.9911;-2.67,1.1944,-.6006;-2.9695,2.1172,-.2806;2.796,-2.2541,.5029;-2.7871,.5147,.1557;-3.4036,3.5214,.1488;-3.8215,3.952,-.6061;2.8077,-1.9982,1.8179;1.9697,-1.5626,2.0289;-2.8345,-.5337,1.2684;-1.9041,-.6728,1.4846;.0525,1.5893,-1.9057; 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 1625 GEPOL Volume 1058.9159 GEPOL Surface-area 797.2045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16187707 656.50608083 -1438.66795790 -2378.81606474 940.14810684 -0.14815992 -1559.38718915 777.22531208 2.00635152 46.000018996233 46.000018996233 92.000037992467 -49.261690822176 -4.187013170996 -53.448703993173 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 -682.0264 -681.6930 -681.4943 -532.4902 -531.7030 -531.6748 -531.0485 -531.0355 -530.3976 -192.1153 -35.7084 -34.4947 -34.2858 -32.8372 -32.1675 -31.5560 -31.0084 -30.8454 -30.1556 -18.1089 -17.9421 -17.5063 -17.4481 -17.2411 -17.0907 -16.5797 -16.5554 -16.0753 -15.3001 -15.1359 -14.0055 -13.7707 -13.3370 -13.0526 -12.9960 -12.9160 -12.7666 -12.3705 -12.1944 -12.0411 -11.6111 -11.4106 -11.2565 -11.0086 -10.7744 -10.3058 2.8915 3.3542 3.8681 4.3029 4.5100 5.5215 6.0421 6.1603 6.4807 6.7540 7.2380 8.1921 8.8720 9.2435 9.7064 9.7440 10.3605 12.0555 12.9572 13.5456 14.8476 20.7202 20.8536 21.3484 22.4153 22.8964 23.1397 23.7820 24.0376 24.2356 24.5793 25.4998 25.6119 25.6969 26.1863 26.5084 27.1896 27.6882 27.7708 28.3370 28.6501 29.4533 30.0380 30.4242 30.8697 31.1784 31.3095 31.4638 31.7491 31.9136 32.2972 32.5615 32.5936 32.8835 33.6973 34.0218 34.2906 34.5787 35.1476 35.8041 35.8979 36.5811 37.0657 38.0111 38.5829 39.5958 39.7817 41.3763 42.3391 44.8519 45.6225 45.7971 46.3621 46.5539 46.5865 46.8663 46.9674 47.2042 47.3864 47.5021 47.7904 47.8656 47.8730 48.0149 48.4372 48.6739 48.8332 48.9658 49.1912 49.5845 49.8880 50.4525 51.4574 52.1980 52.4170 52.6655 53.9215 56.6558 62.8818 64.4932 64.7461 65.0024 65.5189 65.8887 67.0374 67.7684 70.4365 71.5872 72.0841 72.1752 73.0079 73.9737 75.4797 77.6237 79.2470 79.3544 83.1621 86.7751 88.7371 88.9944 270.8617 687.6019 688.2882 690.8795 694.1320 696.0649 697.8829 889.6890 890.5990 898.5636 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 0.705130 -0.404224 -0.400848 -0.433504 -0.760404 0.531339 0.533252 0.504989 0.486896 0.486650 -0.835537 0.526901 -0.900965 0.511487 0.537462 0.511068 -0.856553 0.486962 -0.841937 0.503018 -0.860120 0.480376 0.488560 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 4.2949 9.4042 9.4008 9.4335 8.7604 0.4687 0.4667 0.4950 0.5131 0.5134 8.8355 0.4731 8.9010 0.4885 0.4625 0.4889 8.8566 0.5130 8.8419 0.4970 8.8601 0.5196 0.5114 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 0.7051 -0.4042 -0.4008 -0.4335 -0.7604 0.5313 0.5333 0.5050 0.4869 0.4866 -0.8355 0.5269 -0.9010 0.5115 0.5375 0.5111 -0.8566 0.4870 -0.8419 0.5030 -0.8601 0.4804 0.4886 3.6486 0.9939 0.9982 0.9744 1.8874 0.7400 0.7386 0.7318 0.7479 0.7482 1.7912 0.7125 1.6920 0.7659 0.7218 0.7652 1.7246 0.7477 1.7637 0.7406 1.7213 0.7658 0.7424 3.6486 0.9939 0.9982 0.9744 1.8874 0.7400 0.7386 0.7318 0.7479 0.7482 1.7912 0.7125 1.6920 0.7659 0.7218 0.7652 1.7246 0.7477 1.7637 0.7406 1.7213 0.7658 0.7424 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9098 0.9646 0.7815 0.9160 0.1498 0.2024 0.7312 0.5309 0.5848 0.7312 0.7484 0.7491 0.7112 0.4444 0.5503 0.5493 0.2137 0.2785 0.2155 0.7483 0.7207 0.7348 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007594438 -782.098995591325 -9.92099 9.09399 -0.82700 0.30732 -0.82388 -0.51657 3.48120 -3.17469 0.30651 1.02212 2.59801 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7569,.3319,-.4668;.285,-.0867,.7797;2.0357,.8697,-.3382;.8619,-.8362,-1.3083;-.1836,1.276,-1.0258;-1.6634,1.2321,-.8059;2.0134,-1.8742,-.9358;3.488,-1.336,2.0016;-4.1067,3.441,.8038;-3.1182,-1.367,.8742;2.7284,-2.4657,-.5712;3.5601,-2.194,-.9911;-2.67,1.1944,-.6006;-2.9695,2.1172,-.2806;2.796,-2.2541,.5029;-2.7871,.5147,.1557;-3.4036,3.5214,.1488;-3.8215,3.952,-.6061;2.8077,-1.9982,1.8179;1.9697,-1.5626,2.0289;-2.8345,-.5337,1.2684;-1.9041,-.6728,1.4846;.0525,1.5893,-1.9057; 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 656.5060808256 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 2.041e-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 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.7569,.3319,-.4668;.285,-.0867,.7797;2.0357,.8697,-.3382;.8619,-.8362,-1.3083;-.1836,1.276,-1.0258;-1.6634,1.2321,-.8059;2.0134,-1.8742,-.9358;3.488,-1.336,2.0016;-4.1067,3.441,.8038;-3.1182,-1.367,.8742;2.7284,-2.4657,-.5712;3.5601,-2.194,-.9911;-2.67,1.1944,-.6006;-2.9695,2.1172,-.2806;2.796,-2.2541,.5029;-2.7871,.5147,.1557;-3.4036,3.5214,.1488;-3.8215,3.952,-.6061;2.8077,-1.9982,1.8179;1.9697,-1.5626,2.0289;-2.8345,-.5337,1.2684;-1.9041,-.6728,1.4846;.0525,1.5893,-1.9057; 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 1625 GEPOL Volume 1058.9159 GEPOL Surface-area 797.2045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16189142 656.50608083 -1438.66797224 -2378.81687451 940.14890226 -0.14816003 -1559.38814465 777.22625323 2.00635032 46.000018996573 46.000018996573 92.000037993146 -49.261716716095 -4.187013904748 -53.448730620842 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 -682.0249 -681.6956 -681.4934 -532.4898 -531.7063 -531.6757 -531.0503 -531.0365 -530.3986 -192.1151 -35.7083 -34.4947 -34.2858 -32.8373 -32.1679 -31.5571 -31.0091 -30.8460 -30.1559 -18.1090 -17.9423 -17.5068 -17.4483 -17.2413 -17.0916 -16.5802 -16.5560 -16.0753 -15.3000 -15.1361 -14.0059 -13.7712 -13.3378 -13.0527 -12.9961 -12.9165 -12.7668 -12.3709 -12.1944 -12.0415 -11.6111 -11.4115 -11.2567 -11.0092 -10.7750 -10.3059 2.8912 3.3539 3.8678 4.3028 4.5098 5.5211 6.0417 6.1599 6.4807 6.7538 7.2381 8.1920 8.8718 9.2431 9.7062 9.7437 10.3604 12.0556 12.9572 13.5457 14.8476 20.7201 20.8534 21.3481 22.4150 22.8961 23.1396 23.7818 24.0375 24.2354 24.5791 25.4993 25.6115 25.6965 26.1860 26.5081 27.1893 27.6879 27.7706 28.3368 28.6498 29.4529 30.0378 30.4239 30.8695 31.1781 31.3090 31.4634 31.7487 31.9132 32.2970 32.5613 32.5935 32.8833 33.6972 34.0218 34.2905 34.5787 35.1474 35.8040 35.8977 36.5810 37.0655 38.0111 38.5827 39.5956 39.7814 41.3762 42.3390 44.8519 45.6224 45.7970 46.3618 46.5536 46.5863 46.8657 46.9669 47.2038 47.3858 47.5016 47.7900 47.8650 47.8726 48.0144 48.4370 48.6735 48.8331 48.9655 49.1908 49.5842 49.8877 50.4522 51.4571 52.1977 52.4166 52.6652 53.9213 56.6557 62.8817 64.4924 64.7456 65.0019 65.5190 65.8888 67.0375 67.7683 70.4365 71.5864 72.0835 72.1748 73.0077 73.9735 75.4795 77.6233 79.2465 79.3540 83.1621 86.7754 88.7374 88.9941 270.8619 687.6008 688.2864 690.8783 694.1310 696.0642 697.8821 889.6896 890.5984 898.5633 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 0.705144 -0.404256 -0.400840 -0.433487 -0.760418 0.531338 0.533252 0.505003 0.486903 0.486649 -0.835515 0.526911 -0.900973 0.511500 0.537460 0.511071 -0.856560 0.486966 -0.841979 0.503025 -0.860141 0.480388 0.488559 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 4.2949 9.4043 9.4008 9.4335 8.7604 0.4687 0.4667 0.4950 0.5131 0.5134 8.8355 0.4731 8.9010 0.4885 0.4625 0.4889 8.8566 0.5130 8.8420 0.4970 8.8601 0.5196 0.5114 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 0.7051 -0.4043 -0.4008 -0.4335 -0.7604 0.5313 0.5333 0.5050 0.4869 0.4866 -0.8355 0.5269 -0.9010 0.5115 0.5375 0.5111 -0.8566 0.4870 -0.8420 0.5030 -0.8601 0.4804 0.4886 3.6486 0.9939 0.9982 0.9745 1.8874 0.7400 0.7386 0.7318 0.7479 0.7482 1.7912 0.7125 1.6920 0.7659 0.7218 0.7652 1.7245 0.7477 1.7636 0.7406 1.7212 0.7658 0.7424 3.6486 0.9939 0.9982 0.9745 1.8874 0.7400 0.7386 0.7318 0.7479 0.7482 1.7912 0.7125 1.6920 0.7659 0.7218 0.7652 1.7245 0.7477 1.7636 0.7406 1.7212 0.7658 0.7424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9097 0.9646 0.7816 0.9160 0.1498 0.2024 0.7312 0.5309 0.5848 0.7311 0.7484 0.7491 0.7112 0.4444 0.5503 0.5494 0.2137 0.2785 0.2155 0.7483 0.7207 0.7348 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007594438 -782.099009940638 -9.92099 9.09412 -0.82686 0.30732 -0.82388 -0.51656 3.48120 -3.17482 0.30638 1.02196 2.59762