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:.0432,-.4914,-.7272;-.4258,-1.4157,.2365;-1.0431,-.0572,-1.4788;.6406,.5962,-.06;1.0763,-1.0774,-1.579;-3.5033,1.6698,-.2615;2.3807,-1.1903,-1.1659;2.6014,-.2673,1.8097;-.3367,2.1724,.3919;-3.5205,-1.1325,1.1976;3.3959,-1.2724,-.8279;3.9135,-.5689,-1.2484;-3.1846,1.7402,.6519;-2.2526,2.2328,.6238;3.4021,-1.0979,.1956;-3.0365,.759,1.0097;-.9736,2.8685,.618;-.9434,3.4867,-.1225;3.3505,-.8538,1.6477;3.112,-1.6814,2.0834;-2.8197,-.556,1.5267;-2.0021,-.9015,1.1321;.7894,-1.8663,-2.054; 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 671.9674575708 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 1.995e-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:.0432,-.4914,-.7272;-.4258,-1.4157,.2365;-1.0431,-.0572,-1.4788;.6406,.5962,-.06;1.0763,-1.0774,-1.579;-3.5033,1.6698,-.2615;2.3807,-1.1903,-1.1659;2.6014,-.2673,1.8097;-.3367,2.1724,.3919;-3.5205,-1.1325,1.1976;3.3959,-1.2724,-.8279;3.9135,-.5689,-1.2484;-3.1846,1.7402,.6519;-2.2526,2.2328,.6238;3.4021,-1.0979,.1956;-3.0365,.759,1.0097;-.9736,2.8685,.618;-.9434,3.4867,-.1225;3.3505,-.8538,1.6477;3.112,-1.6814,2.0834;-2.8197,-.556,1.5267;-2.0021,-.9015,1.1321;.7894,-1.8663,-2.054; 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 1626 GEPOL Volume 1047.0874 GEPOL Surface-area 791.3907 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16571076 671.96745757 -1454.13316833 -2408.89212365 954.75895532 -0.14701477 -1559.38907664 777.22336588 2.00635898 46.000052290002 46.000052290002 92.000104580005 -49.261371977536 -4.188191282432 -53.449563259968 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 -681.8950 -681.8267 -681.5515 -532.0943 -532.0505 -531.2298 -531.2000 -531.1688 -530.6776 -192.2047 -35.7318 -34.5059 -34.3344 -32.5038 -32.4433 -31.1718 -31.1105 -30.9477 -30.4063 -17.7977 -17.6400 -17.6345 -17.6217 -17.5304 -16.7704 -16.7241 -16.6977 -16.1177 -15.3200 -15.2130 -13.9336 -13.6593 -13.3601 -13.1418 -13.0004 -12.8287 -12.6637 -12.5948 -12.2253 -12.1508 -11.6349 -11.3873 -11.0731 -11.0346 -10.9298 -10.5330 2.8937 3.2284 4.1486 4.2343 4.6754 4.9119 5.6913 6.2507 6.5636 7.4794 8.0038 8.3422 8.4426 9.3092 9.9546 10.0155 10.2165 12.5565 12.7806 13.4185 14.9938 20.8083 21.4626 21.6933 21.7069 22.9470 23.4059 23.5927 23.7954 24.6786 25.0068 25.4702 25.6884 25.8300 26.0364 26.3958 27.0858 27.2074 27.8967 28.2070 28.7570 29.6490 30.1494 30.5083 30.8961 31.1144 31.5964 31.7292 32.0125 32.1324 32.2592 32.5687 32.8722 33.1514 33.7559 33.8563 34.4200 34.7124 34.9902 35.1788 35.5681 36.0640 36.5433 37.4351 37.7004 39.1545 40.5239 41.1778 43.0221 44.8893 46.0249 46.1665 46.2255 46.2313 46.5056 46.6755 47.0641 47.3593 47.4025 47.5389 47.6468 47.6596 48.1096 48.5153 48.6889 48.8639 48.9244 49.1990 49.4391 49.5502 50.0943 50.7055 51.5121 51.7996 52.0534 53.3215 53.9525 56.1840 62.2706 64.6485 65.7964 66.3155 66.5421 67.1654 67.6382 68.1078 68.2985 70.4524 72.0343 72.6248 73.1039 73.6241 76.3530 76.5475 79.2895 80.4491 82.9014 87.5603 88.8641 88.9821 270.4994 687.9466 688.6581 693.0707 693.9919 697.2934 697.3383 889.7689 890.6759 898.8565 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 0.716482 -0.413809 -0.398483 -0.411562 -0.771273 0.516767 0.544504 0.490916 0.492518 0.490345 -0.857612 0.516732 -0.852065 0.523972 0.521105 0.524743 -0.875325 0.491195 -0.853751 0.492072 -0.879830 0.496109 0.496251 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 4.2835 9.4138 9.3985 9.4116 8.7713 0.4832 0.4555 0.5091 0.5075 0.5097 8.8576 0.4833 8.8521 0.4760 0.4789 0.4753 8.8753 0.5088 8.8538 0.5079 8.8798 0.5039 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 0.7165 -0.4138 -0.3985 -0.4116 -0.7713 0.5168 0.5445 0.4909 0.4925 0.4903 -0.8576 0.5167 -0.8521 0.5240 0.5211 0.5247 -0.8753 0.4912 -0.8538 0.4921 -0.8798 0.4961 0.4963 3.6373 0.9982 1.0011 0.9933 1.8760 0.7233 0.7170 0.7477 0.7711 0.7458 1.7513 0.7225 1.7556 0.7449 0.7503 0.7439 1.7122 0.7449 1.7347 0.7430 1.7057 0.7686 0.7357 3.6373 0.9982 1.0011 0.9933 1.8760 0.7233 0.7170 0.7477 0.7711 0.7458 1.7513 0.7225 1.7556 0.7449 0.7503 0.7439 1.7122 0.7449 1.7347 0.7430 1.7057 0.7686 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.9649 0.8601 0.8628 0.2486 0.7251 0.7194 0.4612 0.7391 0.6807 0.7461 0.7204 0.5205 0.4954 0.4957 0.2500 0.2287 0.2482 0.7453 0.7436 0.6717 0 1 0 2 0 3 0 4 4 6 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 -0.007882384 -782.102200325165 1.37062 -1.17216 0.19846 3.04508 -2.87264 0.17244 4.97725 -5.28906 -0.31181 0.40785 1.03668 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:.0424,-.4924,-.7297;-.4283,-1.4156,.2341;-1.0422,-.0585,-1.4837;.6385,.5952,-.0621;1.0765,-1.0798,-1.5789;-3.5058,1.6722,-.2573;2.3804,-1.1934,-1.1647;2.6073,-.2613,1.8105;-.3351,2.1714,.3907;-3.5206,-1.1321,1.1905;3.3959,-1.2724,-.8264;3.9112,-.5695,-1.2502;-3.1832,1.7409,.6542;-2.2486,2.2278,.6211;3.4023,-1.0936,.1963;-3.0386,.7592,1.0122;-.972,2.8668,.6203;-.9425,3.488,-.1181;3.3523,-.8532,1.6487;3.1082,-1.6788,2.0849;-2.8222,-.5567,1.5265;-2.0019,-.9002,1.1356;.7898,-1.8684,-2.0548; 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 671.8996311509 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 1.995e-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:.0424,-.4924,-.7297;-.4283,-1.4156,.2341;-1.0422,-.0585,-1.4837;.6385,.5952,-.0621;1.0765,-1.0798,-1.5789;-3.5058,1.6722,-.2573;2.3804,-1.1934,-1.1647;2.6073,-.2613,1.8105;-.3351,2.1714,.3907;-3.5206,-1.1321,1.1905;3.3959,-1.2724,-.8264;3.9112,-.5695,-1.2502;-3.1832,1.7409,.6542;-2.2486,2.2278,.6211;3.4023,-1.0936,.1963;-3.0386,.7592,1.0122;-.972,2.8668,.6203;-.9425,3.488,-.1181;3.3523,-.8532,1.6487;3.1082,-1.6788,2.0849;-2.8222,-.5567,1.5265;-2.0019,-.9002,1.1356;.7898,-1.8684,-2.0548; 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 1627 GEPOL Volume 1046.8221 GEPOL Surface-area 791.4879 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16568108 671.89963115 -1454.06531223 -2408.75381183 954.68849961 -0.14716906 -1559.39240037 777.22671929 2.00635460 46.000054654112 46.000054654112 92.000109308224 -49.261741586994 -4.188243031270 -53.449984618263 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 -681.8979 -681.8227 -681.5515 -532.0972 -532.0487 -531.2295 -531.1936 -531.1705 -530.6785 -192.2024 -35.7335 -34.5063 -34.3348 -32.5096 -32.4436 -31.1698 -31.1102 -30.9472 -30.4073 -17.7984 -17.6432 -17.6378 -17.6229 -17.5321 -16.7694 -16.7237 -16.6944 -16.1180 -15.3213 -15.2146 -13.9330 -13.6561 -13.3588 -13.1420 -13.0008 -12.8321 -12.6637 -12.5956 -12.2250 -12.1511 -11.6341 -11.3856 -11.0747 -11.0348 -10.9295 -10.5330 2.8950 3.2289 4.1481 4.2341 4.6777 4.9144 5.6925 6.2472 6.5643 7.4764 8.0026 8.3508 8.4396 9.3153 9.9477 10.0238 10.2160 12.5571 12.7875 13.4155 14.9948 20.8076 21.4629 21.6858 21.7053 22.9483 23.4062 23.5936 23.7988 24.6762 25.0154 25.4731 25.6893 25.8281 26.0378 26.3909 27.0932 27.2106 27.8878 28.2161 28.7596 29.6532 30.1474 30.5095 30.8950 31.1117 31.5965 31.7234 32.0160 32.1376 32.2559 32.5654 32.8746 33.1473 33.7476 33.8595 34.4155 34.7181 34.9864 35.1704 35.5635 36.0460 36.5408 37.4367 37.6963 39.1591 40.5284 41.1873 43.0249 44.8933 46.0361 46.1579 46.2271 46.2309 46.5073 46.6849 47.0627 47.3605 47.4052 47.5392 47.6494 47.6653 48.1128 48.5117 48.6922 48.8691 48.9330 49.1995 49.4420 49.5529 50.0962 50.6957 51.5110 51.8079 52.0562 53.3173 53.9375 56.1916 62.2851 64.6495 65.8041 66.3118 66.5456 67.1622 67.6316 68.1319 68.3052 70.4582 72.0293 72.6245 73.0978 73.6368 76.3572 76.5539 79.2924 80.4521 82.9084 87.5603 88.8688 88.9882 270.5144 687.9442 688.6547 693.0820 693.9945 697.2979 697.3540 889.7777 890.6736 898.8543 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 0.716003 -0.413748 -0.398345 -0.411415 -0.771149 0.516680 0.544444 0.490893 0.492526 0.490380 -0.857598 0.516692 -0.852100 0.524007 0.521164 0.524709 -0.875300 0.491164 -0.853733 0.492117 -0.879706 0.496038 0.496279 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 4.2840 9.4137 9.3983 9.4114 8.7711 0.4833 0.4556 0.5091 0.5075 0.5096 8.8576 0.4833 8.8521 0.4760 0.4788 0.4753 8.8753 0.5088 8.8537 0.5079 8.8797 0.5040 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 0.7160 -0.4137 -0.3983 -0.4114 -0.7711 0.5167 0.5444 0.4909 0.4925 0.4904 -0.8576 0.5167 -0.8521 0.5240 0.5212 0.5247 -0.8753 0.4912 -0.8537 0.4921 -0.8797 0.4960 0.4963 3.6378 0.9982 1.0012 0.9934 1.8762 0.7234 0.7171 0.7477 0.7711 0.7458 1.7513 0.7226 1.7554 0.7448 0.7502 0.7440 1.7122 0.7450 1.7347 0.7430 1.7060 0.7687 0.7356 3.6378 0.9982 1.0012 0.9934 1.8762 0.7234 0.7171 0.7477 0.7711 0.7458 1.7513 0.7226 1.7554 0.7448 0.7502 0.7440 1.7122 0.7450 1.7347 0.7430 1.7060 0.7687 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 0.8678 0.9651 0.8603 0.8630 0.2486 0.7251 0.7196 0.4613 0.7392 0.6806 0.7461 0.7205 0.5204 0.4952 0.4957 0.2501 0.2287 0.2483 0.7454 0.7436 0.6719 0 1 0 2 0 3 0 4 4 6 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 -0.007879257 -782.102182755279 1.37841 -1.17944 0.19897 3.05922 -2.87479 0.18443 4.99697 -5.30937 -0.31239 0.41375 1.05168 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:.0418,-.4934,-.7314;-.4287,-1.4163,.2328;-1.0426,-.0601,-1.4857;.6371,.5946,-.064;1.0762,-1.0808,-1.5798;-3.5022,1.6738,-.2574;2.3802,-1.1923,-1.1653;2.6067,-.2597,1.8097;-.3358,2.1688,.3918;-3.5224,-1.1308,1.1909;3.3954,-1.2725,-.8263;3.9109,-.5687,-1.2484;-3.1833,1.7409,.6554;-2.2509,2.2324,.6278;3.4018,-1.0966,.1969;-3.0356,.7589,1.0112;-.9712,2.866,.6207;-.9412,3.4858,-.1189;3.3524,-.8505,1.6485;3.1106,-1.6753,2.0875;-2.8222,-.557,1.5259;-2.0035,-.9022,1.1333;.7902,-1.8696,-2.0558; 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 671.8869326980 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 1.994e-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 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.0418,-.4934,-.7314;-.4287,-1.4163,.2328;-1.0426,-.0601,-1.4857;.6371,.5946,-.064;1.0762,-1.0808,-1.5798;-3.5022,1.6738,-.2574;2.3802,-1.1923,-1.1653;2.6067,-.2597,1.8097;-.3358,2.1688,.3918;-3.5224,-1.1308,1.1909;3.3954,-1.2725,-.8263;3.9109,-.5687,-1.2484;-3.1833,1.7409,.6554;-2.2509,2.2324,.6278;3.4018,-1.0966,.1969;-3.0356,.7589,1.0112;-.9712,2.866,.6207;-.9412,3.4858,-.1189;3.3524,-.8505,1.6485;3.1106,-1.6753,2.0875;-2.8222,-.557,1.5259;-2.0035,-.9022,1.1333;.7902,-1.8696,-2.0558; 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 1627 GEPOL Volume 1046.8810 GEPOL Surface-area 791.4064 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16572864 671.88693270 -1454.05266133 -2408.72993283 954.67727150 -0.14709652 -1559.39361125 777.22788261 2.00635315 46.000053632787 46.000053632787 92.000107265574 -49.261836691103 -4.188257560462 -53.450094251565 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 -681.8957 -681.8234 -681.5507 -532.0913 -532.0494 -531.2293 -531.2064 -531.1698 -530.6762 -192.2004 -35.7341 -34.5063 -34.3353 -32.5075 -32.4432 -31.1714 -31.1106 -30.9481 -30.4067 -17.7986 -17.6427 -17.6375 -17.6220 -17.5341 -16.7702 -16.7241 -16.6957 -16.1182 -15.3219 -15.2149 -13.9338 -13.6599 -13.3608 -13.1419 -13.0010 -12.8305 -12.6645 -12.5949 -12.2251 -12.1509 -11.6340 -11.3858 -11.0735 -11.0347 -10.9301 -10.5317 2.8949 3.2290 4.1477 4.2347 4.6798 4.9161 5.6919 6.2477 6.5647 7.4767 8.0031 8.3463 8.4427 9.3134 9.9599 10.0133 10.2193 12.5572 12.7903 13.4192 14.9963 20.8020 21.4609 21.6935 21.7001 22.9456 23.4058 23.5923 23.7988 24.6750 25.0156 25.4699 25.6878 25.8277 26.0366 26.3962 27.0901 27.2123 27.8899 28.2121 28.7613 29.6515 30.1511 30.5116 30.8896 31.1134 31.5952 31.7285 32.0145 32.1368 32.2602 32.5617 32.8744 33.1494 33.7495 33.8577 34.4155 34.7096 34.9799 35.1826 35.5644 36.0558 36.5408 37.4392 37.6958 39.1558 40.5342 41.1922 43.0256 44.8990 46.0332 46.1688 46.2280 46.2337 46.5080 46.6867 47.0645 47.3594 47.4013 47.5386 47.6473 47.6627 48.1108 48.5117 48.6969 48.8633 48.9333 49.1987 49.4380 49.5506 50.0925 50.7020 51.5142 51.8021 52.0574 53.3173 53.9378 56.1951 62.2914 64.6532 65.8063 66.3104 66.5430 67.1575 67.6308 68.1272 68.3018 70.4643 72.0331 72.6249 73.0993 73.6406 76.3740 76.5626 79.3009 80.4541 82.9115 87.5630 88.8755 88.9884 270.5201 687.9456 688.6580 693.0722 693.9942 697.2922 697.3404 889.7798 890.6760 898.8558 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 0.715708 -0.413694 -0.398247 -0.411304 -0.771066 0.516654 0.544488 0.490913 0.492557 0.490353 -0.857614 0.516680 -0.852056 0.523877 0.521161 0.524772 -0.875464 0.491225 -0.853735 0.492090 -0.879637 0.496051 0.496289 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 4.2843 9.4137 9.3982 9.4113 8.7711 0.4833 0.4555 0.5091 0.5074 0.5096 8.8576 0.4833 8.8521 0.4761 0.4788 0.4752 8.8755 0.5088 8.8537 0.5079 8.8796 0.5039 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 0.7157 -0.4137 -0.3982 -0.4113 -0.7711 0.5167 0.5445 0.4909 0.4926 0.4904 -0.8576 0.5167 -0.8521 0.5239 0.5212 0.5248 -0.8755 0.4912 -0.8537 0.4921 -0.8796 0.4961 0.4963 3.6382 0.9982 1.0014 0.9936 1.8762 0.7234 0.7170 0.7477 0.7711 0.7458 1.7513 0.7226 1.7554 0.7450 0.7502 0.7439 1.7120 0.7449 1.7347 0.7430 1.7061 0.7687 0.7356 3.6382 0.9982 1.0014 0.9936 1.8762 0.7234 0.7170 0.7477 0.7711 0.7458 1.7513 0.7226 1.7554 0.7450 0.7502 0.7439 1.7120 0.7449 1.7347 0.7430 1.7061 0.7687 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 0.8679 0.9653 0.8602 0.8631 0.2486 0.7250 0.7196 0.4613 0.7392 0.6804 0.7461 0.7205 0.5204 0.4954 0.4956 0.2501 0.2287 0.2484 0.7453 0.7436 0.6719 0 1 0 2 0 3 0 4 4 6 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 -0.007878351 -782.102221695932 1.38556 -1.18307 0.20249 3.06869 -2.88104 0.18765 5.01509 -5.31774 -0.30265 0.40965 1.04124 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:.0414,-.4944,-.7326;-.4293,-1.4174,.2314;-1.0428,-.0607,-1.487;.6371,.5937,-.0653;1.0761,-1.0817,-1.5808;-3.5041,1.6751,-.2557;2.3797,-1.1928,-1.1649;2.6072,-.2569,1.8113;-.3337,2.1679,.3923;-3.5225,-1.1315,1.1907;3.3947,-1.2726,-.8253;3.9106,-.5697,-1.2486;-3.1829,1.7418,.6567;-2.2491,2.2307,.6269;3.4013,-1.095,.1978;-3.0377,.7596,1.013;-.9696,2.8643,.6215;-.9395,3.485,-.1171;3.3527,-.8479,1.6493;3.1103,-1.6732,2.087;-2.8224,-.5571,1.5249;-2.004,-.9014,1.131;.7902,-1.8703,-2.057; 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 671.8721660747 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 1.994e-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 0.014 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:.0414,-.4944,-.7326;-.4293,-1.4174,.2314;-1.0428,-.0607,-1.487;.6371,.5937,-.0653;1.0761,-1.0817,-1.5808;-3.5041,1.6751,-.2557;2.3797,-1.1928,-1.1649;2.6072,-.2569,1.8113;-.3337,2.1679,.3923;-3.5225,-1.1315,1.1907;3.3947,-1.2726,-.8253;3.9106,-.5697,-1.2486;-3.1829,1.7418,.6567;-2.2491,2.2307,.6269;3.4013,-1.095,.1978;-3.0377,.7596,1.013;-.9696,2.8643,.6215;-.9395,3.485,-.1171;3.3527,-.8479,1.6493;3.1103,-1.6732,2.087;-2.8224,-.5571,1.5249;-2.004,-.9014,1.131;.7902,-1.8703,-2.057; 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 1626 GEPOL Volume 1046.8968 GEPOL Surface-area 791.4446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16568891 671.87216607 -1454.03785498 -2408.70309573 954.66524074 -0.14711571 -1559.39178235 777.22609344 2.00635542 46.000055350446 46.000055350446 92.000110700891 -49.261824229602 -4.188253689478 -53.450077919080 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 -681.8957 -681.8234 -681.5508 -532.0865 -532.0472 -531.2300 -531.1967 -531.1711 -530.6766 -192.2007 -35.7336 -34.5064 -34.3351 -32.5028 -32.4417 -31.1708 -31.1111 -30.9472 -30.4068 -17.7977 -17.6388 -17.6361 -17.6203 -17.5350 -16.7700 -16.7241 -16.6955 -16.1179 -15.3217 -15.2145 -13.9330 -13.6579 -13.3594 -13.1409 -13.0006 -12.8293 -12.6637 -12.5934 -12.2257 -12.1506 -11.6342 -11.3858 -11.0720 -11.0348 -10.9292 -10.5322 2.8954 3.2290 4.1486 4.2345 4.6785 4.9150 5.6932 6.2472 6.5673 7.4736 8.0017 8.3485 8.4428 9.3131 9.9550 10.0206 10.2200 12.5564 12.7878 13.4174 14.9947 20.8048 21.4623 21.6938 21.7065 22.9452 23.4040 23.5893 23.7975 24.6774 25.0120 25.4703 25.6889 25.8288 26.0375 26.3933 27.0915 27.2103 27.8869 28.2122 28.7599 29.6538 30.1490 30.5110 30.8901 31.1152 31.5941 31.7249 32.0187 32.1356 32.2589 32.5622 32.8751 33.1507 33.7500 33.8581 34.4168 34.7125 34.9828 35.1782 35.5633 36.0527 36.5398 37.4383 37.6939 39.1568 40.5320 41.1925 43.0239 44.8987 46.0299 46.1689 46.2309 46.2339 46.5084 46.6865 47.0635 47.3598 47.4025 47.5386 47.6475 47.6635 48.1126 48.5114 48.6949 48.8671 48.9306 49.1981 49.4422 49.5534 50.0925 50.7025 51.5149 51.8036 52.0565 53.3193 53.9372 56.1919 62.2883 64.6517 65.8033 66.3122 66.5470 67.1619 67.6374 68.1226 68.3012 70.4636 72.0337 72.6315 73.1005 73.6428 76.3718 76.5594 79.3078 80.4490 82.9078 87.5637 88.8744 88.9833 270.5164 687.9455 688.6632 693.0777 693.9940 697.2953 697.3443 889.7767 890.6748 898.8539 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 0.715775 -0.413712 -0.398244 -0.411328 -0.771081 0.516674 0.544525 0.490912 0.492530 0.490367 -0.857643 0.516671 -0.852106 0.523959 0.521173 0.524741 -0.875462 0.491183 -0.853720 0.492092 -0.879669 0.496080 0.496281 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 4.2842 9.4137 9.3982 9.4113 8.7711 0.4833 0.4555 0.5091 0.5075 0.5096 8.8576 0.4833 8.8521 0.4760 0.4788 0.4753 8.8755 0.5088 8.8537 0.5079 8.8797 0.5039 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 0.7158 -0.4137 -0.3982 -0.4113 -0.7711 0.5167 0.5445 0.4909 0.4925 0.4904 -0.8576 0.5167 -0.8521 0.5240 0.5212 0.5247 -0.8755 0.4912 -0.8537 0.4921 -0.8797 0.4961 0.4963 3.6381 0.9982 1.0014 0.9935 1.8762 0.7234 0.7170 0.7477 0.7711 0.7458 1.7512 0.7226 1.7554 0.7449 0.7502 0.7439 1.7120 0.7449 1.7348 0.7430 1.7060 0.7686 0.7357 3.6381 0.9982 1.0014 0.9935 1.8762 0.7234 0.7170 0.7477 0.7711 0.7458 1.7512 0.7226 1.7554 0.7449 0.7502 0.7439 1.7120 0.7449 1.7348 0.7430 1.7060 0.7686 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.9654 0.8601 0.8631 0.2486 0.7250 0.7196 0.4612 0.7392 0.6804 0.7461 0.7205 0.5203 0.4953 0.4956 0.2501 0.2287 0.2484 0.7453 0.7436 0.6719 0 1 0 2 0 3 0 4 4 6 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 -0.007877339 -782.102182677622 1.38668 -1.18627 0.20041 3.07656 -2.88703 0.18953 5.02534 -5.32594 -0.30060 0.40798 1.03700 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:.0398,-.4976,-.737;-.4331,-1.4196,.227;-1.0429,-.0637,-1.4936;.6349,.5909,-.0698;1.0759,-1.086,-1.5827;-3.505,1.6804,-.25;2.3783,-1.1967,-1.1632;2.6131,-.2451,1.813;-.3311,2.1629,.392;-3.5241,-1.1316,1.1813;3.3934,-1.2728,-.8228;3.9074,-.5703,-1.2492;-3.181,1.7435,.662;-2.2462,2.2307,.6313;3.4003,-1.0914,.1996;-3.0366,.7598,1.0147;-.9648,2.8601,.6248;-.9351,3.4828,-.1121;3.3544,-.8414,1.6507;3.1068,-1.6647,2.0893;-2.8258,-.5588,1.5224;-2.0051,-.9018,1.1319;.7905,-1.874,-2.0601; 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 671.7646465401 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 1.994e-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:.0398,-.4976,-.737;-.4331,-1.4196,.227;-1.0429,-.0637,-1.4936;.6349,.5909,-.0698;1.0759,-1.086,-1.5827;-3.505,1.6804,-.25;2.3783,-1.1967,-1.1632;2.6131,-.2451,1.813;-.3311,2.1629,.392;-3.5241,-1.1316,1.1813;3.3934,-1.2728,-.8228;3.9074,-.5703,-1.2492;-3.181,1.7435,.662;-2.2462,2.2307,.6313;3.4003,-1.0914,.1996;-3.0366,.7598,1.0147;-.9648,2.8601,.6248;-.9351,3.4828,-.1121;3.3544,-.8414,1.6507;3.1068,-1.6647,2.0893;-2.8258,-.5588,1.5224;-2.0051,-.9018,1.1319;.7905,-1.874,-2.0601; 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 1046.8468 GEPOL Surface-area 791.5181 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16569117 671.76464654 -1453.93033771 -2408.48849382 954.55815611 -0.14722073 -1559.39127439 777.22558321 2.00635608 46.000057114435 46.000057114435 92.000114228870 -49.261680307867 -4.188250601222 -53.449930909089 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 -681.8985 -681.8228 -681.5509 -532.0865 -532.0490 -531.2280 -531.2006 -531.1725 -530.6769 -192.2015 -35.7338 -34.5074 -34.3349 -32.5000 -32.4408 -31.1722 -31.1099 -30.9475 -30.4070 -17.7980 -17.6369 -17.6346 -17.6189 -17.5388 -16.7702 -16.7228 -16.6958 -16.1176 -15.3221 -15.2150 -13.9328 -13.6575 -13.3603 -13.1398 -13.0003 -12.8309 -12.6637 -12.5935 -12.2267 -12.1509 -11.6345 -11.3850 -11.0722 -11.0341 -10.9299 -10.5331 2.8954 3.2281 4.1490 4.2341 4.6781 4.9151 5.6956 6.2432 6.5724 7.4660 7.9975 8.3488 8.4431 9.3134 9.9574 10.0123 10.2229 12.5534 12.7879 13.4094 14.9879 20.8002 21.4614 21.6814 21.7174 22.9423 23.4019 23.5843 23.7978 24.6731 25.0119 25.4686 25.6889 25.8290 26.0384 26.3895 27.0949 27.2162 27.8756 28.2156 28.7615 29.6584 30.1499 30.5117 30.8868 31.1140 31.5916 31.7195 32.0272 32.1399 32.2576 32.5578 32.8778 33.1510 33.7435 33.8618 34.4108 34.7109 34.9736 35.1817 35.5536 36.0394 36.5363 37.4376 37.6851 39.1628 40.5404 41.1977 43.0250 44.8994 46.0273 46.1713 46.2301 46.2335 46.5078 46.6925 47.0632 47.3595 47.4002 47.5390 47.6491 47.6632 48.1149 48.5054 48.6952 48.8660 48.9285 49.1986 49.4405 49.5553 50.0883 50.7013 51.5155 51.7993 52.0607 53.3188 53.9187 56.1883 62.2893 64.6518 65.7996 66.3108 66.5529 67.1455 67.6342 68.1141 68.2912 70.4638 72.0305 72.6435 73.0989 73.6578 76.3777 76.5640 79.3070 80.4419 82.9024 87.5544 88.8734 88.9794 270.5142 687.9436 688.6636 693.0789 693.9934 697.2932 697.3450 889.7733 890.6679 898.8414 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 0.715826 -0.413733 -0.398194 -0.411332 -0.771075 0.516712 0.544531 0.490870 0.492560 0.490424 -0.857719 0.516672 -0.852220 0.523955 0.521239 0.524748 -0.875609 0.491151 -0.853673 0.492124 -0.879556 0.496020 0.496280 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 4.2842 9.4137 9.3982 9.4113 8.7711 0.4833 0.4555 0.5091 0.5074 0.5096 8.8577 0.4833 8.8522 0.4760 0.4788 0.4753 8.8756 0.5088 8.8537 0.5079 8.8796 0.5040 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 0.7158 -0.4137 -0.3982 -0.4113 -0.7711 0.5167 0.5445 0.4909 0.4926 0.4904 -0.8577 0.5167 -0.8522 0.5240 0.5212 0.5247 -0.8756 0.4912 -0.8537 0.4921 -0.8796 0.4960 0.4963 3.6380 0.9982 1.0014 0.9936 1.8762 0.7234 0.7170 0.7476 0.7712 0.7457 1.7511 0.7226 1.7552 0.7449 0.7501 0.7439 1.7118 0.7450 1.7348 0.7430 1.7062 0.7687 0.7357 3.6380 0.9982 1.0014 0.9936 1.8762 0.7234 0.7170 0.7476 0.7712 0.7457 1.7511 0.7226 1.7552 0.7449 0.7501 0.7439 1.7118 0.7450 1.7348 0.7430 1.7062 0.7687 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.9656 0.8599 0.8631 0.2486 0.7250 0.7195 0.4612 0.7393 0.6801 0.7461 0.7205 0.5202 0.4953 0.4955 0.2501 0.2288 0.2484 0.7454 0.7436 0.6720 0 1 0 2 0 3 0 4 4 6 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 -0.007873198 -782.102194444418 1.40130 -1.19895 0.20235 3.10935 -2.90157 0.20778 5.06453 -5.35720 -0.29267 0.41204 1.04733 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:.0398,-.4976,-.737;-.4331,-1.4196,.227;-1.0429,-.0637,-1.4936;.6349,.5909,-.0698;1.0759,-1.086,-1.5827;-3.505,1.6804,-.25;2.3783,-1.1967,-1.1632;2.6131,-.2451,1.813;-.3311,2.1629,.392;-3.5241,-1.1316,1.1813;3.3934,-1.2728,-.8228;3.9074,-.5703,-1.2492;-3.181,1.7435,.662;-2.2462,2.2307,.6313;3.4003,-1.0914,.1996;-3.0366,.7598,1.0147;-.9648,2.8601,.6248;-.9351,3.4828,-.1121;3.3544,-.8414,1.6507;3.1068,-1.6647,2.0893;-2.8258,-.5588,1.5224;-2.0051,-.9018,1.1319;.7905,-1.874,-2.0601; 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 671.7646465401 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 1.994e-02 Time for diagonalization 0.011 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 0.025 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:.0398,-.4976,-.737;-.4331,-1.4196,.227;-1.0429,-.0637,-1.4936;.6349,.5909,-.0698;1.0759,-1.086,-1.5827;-3.505,1.6804,-.25;2.3783,-1.1967,-1.1632;2.6131,-.2451,1.813;-.3311,2.1629,.392;-3.5241,-1.1316,1.1813;3.3934,-1.2728,-.8228;3.9074,-.5703,-1.2492;-3.181,1.7435,.662;-2.2462,2.2307,.6313;3.4003,-1.0914,.1996;-3.0366,.7598,1.0147;-.9648,2.8601,.6248;-.9351,3.4828,-.1121;3.3544,-.8414,1.6507;3.1068,-1.6647,2.0893;-2.8258,-.5588,1.5224;-2.0051,-.9018,1.1319;.7905,-1.874,-2.0601; 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 1046.8468 GEPOL Surface-area 791.5181 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16571223 671.76464654 -1453.93035877 -2408.48839197 954.55803320 -0.14721696 -1559.39114479 777.22543256 2.00635630 46.000057126356 46.000057126356 92.000114252713 -49.261664031366 -4.188249695934 -53.449913727300 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8963 -681.8238 -681.5507 -532.0932 -532.0484 -531.2313 -531.1949 -531.1714 -530.6762 -192.2021 -35.7337 -34.5071 -34.3351 -32.5018 -32.4408 -31.1710 -31.1111 -30.9470 -30.4069 -17.7978 -17.6378 -17.6354 -17.6198 -17.5388 -16.7698 -16.7236 -16.6950 -16.1176 -15.3222 -15.2148 -13.9330 -13.6580 -13.3600 -13.1402 -13.0002 -12.8316 -12.6638 -12.5929 -12.2267 -12.1505 -11.6344 -11.3851 -11.0718 -11.0350 -10.9294 -10.5328 2.8954 3.2278 4.1491 4.2340 4.6779 4.9149 5.6953 6.2432 6.5728 7.4659 7.9973 8.3483 8.4433 9.3129 9.9572 10.0121 10.2231 12.5531 12.7878 13.4094 14.9877 20.8000 21.4613 21.6812 21.7171 22.9415 23.4018 23.5840 23.7977 24.6734 25.0117 25.4690 25.6889 25.8294 26.0377 26.3893 27.0950 27.2164 27.8750 28.2158 28.7614 29.6583 30.1496 30.5116 30.8863 31.1138 31.5917 31.7192 32.0274 32.1398 32.2575 32.5580 32.8778 33.1510 33.7434 33.8617 34.4109 34.7109 34.9735 35.1810 35.5536 36.0395 36.5363 37.4377 37.6850 39.1628 40.5407 41.1978 43.0250 44.8994 46.0271 46.1702 46.2296 46.2326 46.5075 46.6926 47.0626 47.3600 47.4011 47.5388 47.6484 47.6639 48.1146 48.5055 48.6949 48.8664 48.9284 49.1980 49.4409 49.5546 50.0881 50.7015 51.5157 51.7995 52.0605 53.3192 53.9187 56.1884 62.2892 64.6509 65.7996 66.3106 66.5534 67.1453 67.6347 68.1132 68.2912 70.4637 72.0297 72.6444 73.0992 73.6580 76.3770 76.5635 79.3063 80.4419 82.9024 87.5542 88.8734 88.9791 270.5138 687.9419 688.6634 693.0818 693.9932 697.2926 697.3431 889.7738 890.6683 898.8418 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 0.715776 -0.413721 -0.398172 -0.411332 -0.771068 0.516734 0.544570 0.490898 0.492564 0.490409 -0.857730 0.516664 -0.852290 0.523959 0.521207 0.524779 -0.875617 0.491133 -0.853662 0.492109 -0.879521 0.496024 0.496287 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 4.2842 9.4137 9.3982 9.4113 8.7711 0.4833 0.4554 0.5091 0.5074 0.5096 8.8577 0.4833 8.8523 0.4760 0.4788 0.4752 8.8756 0.5089 8.8537 0.5079 8.8795 0.5040 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 0.7158 -0.4137 -0.3982 -0.4113 -0.7711 0.5167 0.5446 0.4909 0.4926 0.4904 -0.8577 0.5167 -0.8523 0.5240 0.5212 0.5248 -0.8756 0.4911 -0.8537 0.4921 -0.8795 0.4960 0.4963 3.6381 0.9982 1.0015 0.9936 1.8762 0.7233 0.7169 0.7476 0.7712 0.7457 1.7511 0.7226 1.7551 0.7449 0.7501 0.7438 1.7118 0.7450 1.7349 0.7430 1.7062 0.7687 0.7357 3.6381 0.9982 1.0015 0.9936 1.8762 0.7233 0.7169 0.7476 0.7712 0.7457 1.7511 0.7226 1.7551 0.7449 0.7501 0.7438 1.7118 0.7450 1.7349 0.7430 1.7062 0.7687 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.9657 0.8598 0.8631 0.2486 0.7250 0.7195 0.4612 0.7393 0.6800 0.7461 0.7205 0.5202 0.4952 0.4955 0.2501 0.2288 0.2484 0.7454 0.7436 0.6721 0 1 0 2 0 3 0 4 4 6 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 -0.007873198 -782.102215499714 1.40130 -1.19888 0.20242 3.10935 -2.90204 0.20732 5.06453 -5.35727 -0.29274 0.41189 1.04694