Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9945,1.8275,-.9133;1.4622,1.8305,.0087;1.5486,1.2291,-1.5599;2.3033,.8821,1.5312;-.0807,2.2467,2.9439;-.7415,1.6259,2.6092;-1.1616,.5344,-.5573;.1021,1.3497,-.771;-.4096,3.1111,2.6749;-1.9559,.9934,-.8502;2.0606,1.8025,1.3743;1.2988,1.9686,1.9842;-1.0109,-2.7745,-2.2679;-1.5346,-2.3743,-1.5634;-1.0054,-3.7121,-2.0504;2.2569,.3147,-2.4638;3.2008,.3923,-2.2841;1.9976,-.5835,-2.1223;1.4862,-1.9935,-1.4126;.6205,-2.2662,-1.7863;1.2669,-1.7085,-.5186;-1.3868,-.3315,.584;-2.2239,-1.411,.2385;-.1472,-.8273,1.012;-1.9976,.3541,1.6602; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.3677096087 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 1.941e-02 Time for diagonalization 0.013 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9945,1.8275,-.9133;1.4622,1.8305,.0087;1.5486,1.2291,-1.5599;2.3033,.8821,1.5312;-.0807,2.2467,2.9439;-.7415,1.6259,2.6092;-1.1616,.5344,-.5573;.1021,1.3497,-.771;-.4096,3.1111,2.6749;-1.9559,.9934,-.8502;2.0606,1.8025,1.3743;1.2988,1.9686,1.9842;-1.0109,-2.7745,-2.2679;-1.5346,-2.3743,-1.5634;-1.0054,-3.7121,-2.0504;2.2569,.3147,-2.4638;3.2008,.3923,-2.2841;1.9976,-.5835,-2.1223;1.4862,-1.9935,-1.4126;.6205,-2.2662,-1.7863;1.2669,-1.7085,-.5186;-1.3868,-.3315,.584;-2.2239,-1.411,.2385;-.1472,-.8273,1.012;-1.9976,.3541,1.6602; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1762 GEPOL Volume 1154.2821 GEPOL Surface-area 856.4418 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02065469 793.36770961 -1651.38836430 -2770.20020841 1118.81184411 -0.07260560 -1710.72660412 852.70594943 2.00623275 51.000037310054 51.000037310054 102.000074620109 -54.241212161192 -4.633686388094 -58.874898549286 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5256 -681.4987 -681.4464 -531.3612 -530.5737 -530.5378 -530.5079 -530.4624 -530.2088 -530.2030 -191.8725 -35.4341 -34.1546 -34.0938 -31.8639 -30.7009 -30.5905 -30.4053 -30.2235 -29.9665 -29.8812 -17.2963 -17.1232 -17.0279 -16.3066 -16.2512 -16.2153 -16.1194 -15.9269 -15.7217 -15.0692 -14.9245 -13.6621 -13.1645 -13.0342 -12.7653 -12.7244 -12.5652 -12.4939 -12.2812 -12.1574 -11.8374 -11.7677 -11.3862 -11.0429 -10.5299 -10.4208 -10.3195 -10.2637 -10.1119 -10.0590 2.9316 3.7095 4.2753 4.6590 4.9415 5.5250 6.2080 6.4394 6.8129 7.6692 7.8510 8.4050 8.7968 9.2890 9.6483 9.9830 10.4353 11.1958 12.6469 13.4816 14.0266 15.2266 20.8695 21.6120 22.8021 22.8671 23.5098 24.1791 24.2134 24.5312 24.9989 25.1432 25.4330 25.7750 26.3521 26.6268 26.9877 27.2812 27.5616 27.6169 27.9697 28.4026 28.8900 29.1533 30.1957 30.7322 30.7870 31.1364 31.3939 31.6038 32.0107 32.1704 32.3337 32.3846 32.6100 33.0424 33.1402 33.5495 33.7733 34.0201 34.3804 35.0590 35.4063 35.7880 36.4435 36.5425 37.2872 37.4930 38.1572 39.2734 40.6653 41.3826 41.8426 42.6718 44.8478 46.2470 46.5836 46.8520 47.0941 47.7531 47.8706 47.8788 47.9407 48.0299 48.1175 48.2313 48.3014 48.4275 48.5454 48.7245 48.7723 48.9088 49.1502 49.2360 49.3593 49.5367 49.9105 49.9730 50.5033 51.1413 51.7716 52.1520 52.8669 53.3095 53.8113 54.3021 55.0120 56.9711 62.6526 65.5888 66.2241 66.5774 66.7634 67.5165 68.2519 68.4829 69.2138 70.9418 72.9297 73.1658 73.3540 74.1268 74.4443 74.9047 75.7547 78.8217 79.4871 84.1418 87.7829 89.0109 89.2442 270.7281 688.0859 689.0141 692.2605 693.1107 695.5871 696.2486 698.5689 890.5220 891.0609 898.9152 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911666 0.504905 0.503619 0.473204 -0.887843 0.475168 -0.771745 0.521289 0.471364 0.484108 -0.902107 0.477122 -0.884735 0.470652 0.469180 -0.905684 0.473897 0.477578 -0.916538 0.463190 0.459100 0.703714 -0.415643 -0.414064 -0.418066 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9117 0.4951 0.4964 0.5268 8.8878 0.5248 8.7717 0.4787 0.5286 0.5159 8.9021 0.5229 8.8847 0.5293 0.5308 8.9057 0.5261 0.5224 8.9165 0.5368 0.5409 4.2963 9.4156 9.4141 9.4181 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9117 0.5049 0.5036 0.4732 -0.8878 0.4752 -0.7717 0.5213 0.4714 0.4841 -0.9021 0.4771 -0.8847 0.4707 0.4692 -0.9057 0.4739 0.4776 -0.9165 0.4632 0.4591 0.7037 -0.4156 -0.4141 -0.4181 1.6729 0.7718 0.7729 0.7626 1.6681 0.7844 1.8711 0.7515 0.7624 0.7459 1.6691 0.7973 1.6645 0.7831 0.7647 1.6640 0.7605 0.7982 1.6350 0.8102 0.7902 3.6603 0.9845 0.9836 0.9880 1.6729 0.7718 0.7729 0.7626 1.6681 0.7844 1.8711 0.7515 0.7624 0.7459 1.6691 0.7973 1.6645 0.7831 0.7647 1.6640 0.7605 0.7982 1.6350 0.8102 0.7902 3.6603 0.9845 0.9836 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5330 0.5230 0.5489 0.2369 0.2482 0.7588 0.7083 0.7645 0.1623 0.1973 0.7369 0.8953 0.6346 0.7247 0.7663 0.1461 0.7603 0.6200 0.1766 0.6660 0.7466 0.8971 0.8990 0.8805 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009584422 -857.947934332147 13.66648 -12.48747 1.17901 4.85929 -3.93930 0.91999 -7.80152 7.42322 -0.37830 1.54258 3.92094 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9947,1.8271,-.9129;1.4632,1.8299,.0087;1.5482,1.2287,-1.5601;2.3114,.8889,1.5332;-.0826,2.2478,2.9448;-.7405,1.6243,2.61;-1.1615,.5354,-.5563;.1025,1.3496,-.7694;-.4107,3.1097,2.6684;-1.9555,.9959,-.8478;2.0593,1.806,1.3751;1.2956,1.9654,1.9841;-1.0115,-2.7729,-2.2675;-1.5362,-2.3739,-1.5631;-1.0073,-3.7115,-2.0524;2.2565,.314,-2.4638;3.2005,.3926,-2.2854;1.9984,-.5841,-2.1211;1.4861,-1.9947,-1.4131;.6195,-2.2664,-1.7853;1.2693,-1.7119,-.5178;-1.3869,-.3322,.5836;-2.2243,-1.4108,.2364;-.1474,-.8288,1.0109;-1.9976,.352,1.6609; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.3408218651 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 1.940e-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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9947,1.8271,-.9129;1.4632,1.8299,.0087;1.5482,1.2287,-1.5601;2.3114,.8889,1.5332;-.0826,2.2478,2.9448;-.7405,1.6243,2.61;-1.1615,.5354,-.5563;.1025,1.3496,-.7694;-.4107,3.1097,2.6684;-1.9555,.9959,-.8478;2.0593,1.806,1.3751;1.2956,1.9654,1.9841;-1.0115,-2.7729,-2.2675;-1.5362,-2.3739,-1.5631;-1.0073,-3.7115,-2.0524;2.2565,.314,-2.4638;3.2005,.3926,-2.2854;1.9984,-.5841,-2.1211;1.4861,-1.9947,-1.4131;.6195,-2.2664,-1.7853;1.2693,-1.7119,-.5178;-1.3869,-.3322,.5836;-2.2243,-1.4108,.2364;-.1474,-.8288,1.0109;-1.9976,.352,1.6609; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1760 GEPOL Volume 1154.2912 GEPOL Surface-area 856.3326 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02061234 793.34082187 -1651.36143421 -2770.14733535 1118.78590114 -0.07269778 -1710.72894068 852.70832834 2.00622990 51.000035073486 51.000035073486 102.000070146972 -54.241586669320 -4.633722538665 -58.875309207985 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5274 -681.4949 -681.4468 -531.3633 -530.5647 -530.5367 -530.5070 -530.4651 -530.2095 -530.2002 -191.8722 -35.4342 -34.1540 -34.0947 -31.8659 -30.7038 -30.5901 -30.4041 -30.2266 -29.9659 -29.8809 -17.2971 -17.1258 -17.0288 -16.3084 -16.2518 -16.2188 -16.1196 -15.9265 -15.7221 -15.0698 -14.9243 -13.6625 -13.1626 -13.0317 -12.7647 -12.7238 -12.5652 -12.4931 -12.2845 -12.1563 -11.8382 -11.7665 -11.3862 -11.0431 -10.5282 -10.4193 -10.3234 -10.2633 -10.1117 -10.0590 2.9346 3.7098 4.2759 4.6599 4.9461 5.5187 6.2075 6.4397 6.8159 7.6703 7.8485 8.4071 8.8042 9.2933 9.6513 9.9840 10.4357 11.1931 12.6475 13.4810 14.0274 15.2266 20.8677 21.6197 22.8049 22.8661 23.5093 24.1824 24.2152 24.5285 25.0020 25.1442 25.4381 25.7753 26.3492 26.6286 26.9883 27.2800 27.5631 27.6124 27.9712 28.4015 28.8876 29.1588 30.1935 30.7360 30.7937 31.1403 31.3984 31.6031 32.0110 32.1712 32.3411 32.3880 32.6145 33.0418 33.1381 33.5508 33.7632 34.0083 34.3801 35.0547 35.4074 35.7789 36.4384 36.5359 37.2877 37.4913 38.1556 39.2742 40.6656 41.3797 41.8315 42.6764 44.8506 46.2462 46.5824 46.8503 47.0909 47.7507 47.8735 47.8843 47.9409 48.0316 48.1165 48.2312 48.3021 48.4266 48.5491 48.7263 48.7750 48.9109 49.1502 49.2353 49.3586 49.5335 49.9093 49.9737 50.4999 51.1450 51.7745 52.1518 52.8677 53.3122 53.8153 54.3093 55.0183 56.9734 62.6522 65.5950 66.2226 66.5740 66.7640 67.5248 68.2637 68.5292 69.2233 70.9468 72.9254 73.1608 73.3595 74.1237 74.4454 74.9103 75.7632 78.8192 79.5026 84.1412 87.7828 89.0103 89.2453 270.7302 688.0848 689.0187 692.2656 693.1150 695.6056 696.2546 698.5707 890.5236 891.0610 898.9167 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911699 0.504949 0.503630 0.473182 -0.887787 0.475152 -0.771727 0.521292 0.471370 0.484117 -0.902121 0.477171 -0.884775 0.470653 0.469205 -0.905711 0.473876 0.477603 -0.916556 0.463238 0.459078 0.703580 -0.415556 -0.414041 -0.418122 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9117 0.4951 0.4964 0.5268 8.8878 0.5248 8.7717 0.4787 0.5286 0.5159 8.9021 0.5228 8.8848 0.5293 0.5308 8.9057 0.5261 0.5224 8.9166 0.5368 0.5409 4.2964 9.4156 9.4140 9.4181 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9117 0.5049 0.5036 0.4732 -0.8878 0.4752 -0.7717 0.5213 0.4714 0.4841 -0.9021 0.4772 -0.8848 0.4707 0.4692 -0.9057 0.4739 0.4776 -0.9166 0.4632 0.4591 0.7036 -0.4156 -0.4140 -0.4181 1.6729 0.7717 0.7730 0.7625 1.6682 0.7844 1.8711 0.7515 0.7624 0.7459 1.6689 0.7973 1.6645 0.7832 0.7647 1.6640 0.7605 0.7982 1.6349 0.8102 0.7902 3.6604 0.9847 0.9835 0.9879 1.6729 0.7717 0.7730 0.7625 1.6682 0.7844 1.8711 0.7515 0.7624 0.7459 1.6689 0.7973 1.6645 0.7832 0.7647 1.6640 0.7605 0.7982 1.6349 0.8102 0.7902 3.6604 0.9847 0.9835 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5330 0.5230 0.5489 0.2368 0.2482 0.7589 0.7084 0.7645 0.1623 0.1973 0.7368 0.8953 0.6345 0.7245 0.7663 0.1462 0.7603 0.6200 0.1766 0.6659 0.7467 0.8970 0.8993 0.8805 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009582190 -857.947898396286 13.67457 -12.48464 1.18993 4.86195 -3.94886 0.91309 -7.79883 7.41718 -0.38165 1.54768 3.93389 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9947,1.827,-.9128;1.4629,1.8319,.0089;1.5487,1.2281,-1.559;2.3079,.8882,1.5341;-.0821,2.2459,2.9431;-.7412,1.6238,2.6083;-1.1614,.5352,-.556;.1027,1.3493,-.7688;-.4113,3.1088,2.6712;-1.9553,.9961,-.8473;2.0609,1.8062,1.3746;1.2982,1.9715,1.9832;-1.0117,-2.7729,-2.2683;-1.536,-2.373,-1.5641;-1.0073,-3.7113,-2.0521;2.2564,.3139,-2.4638;3.2004,.3915,-2.285;1.9972,-.5843,-2.1222;1.4864,-1.9955,-1.4132;.6201,-2.2679,-1.7857;1.2692,-1.7123,-.5183;-1.3868,-.3324,.5839;-2.2242,-1.4111,.2368;-.1474,-.8287,1.0114;-1.9979,.352,1.6609; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.3365114936 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 1.939e-02 Time for diagonalization 0.012 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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9947,1.827,-.9128;1.4629,1.8319,.0089;1.5487,1.2281,-1.559;2.3079,.8882,1.5341;-.0821,2.2459,2.9431;-.7412,1.6238,2.6083;-1.1614,.5352,-.556;.1027,1.3493,-.7688;-.4113,3.1088,2.6712;-1.9553,.9961,-.8473;2.0609,1.8062,1.3746;1.2982,1.9715,1.9832;-1.0117,-2.7729,-2.2683;-1.536,-2.373,-1.5641;-1.0073,-3.7113,-2.0521;2.2564,.3139,-2.4638;3.2004,.3915,-2.285;1.9972,-.5843,-2.1222;1.4864,-1.9955,-1.4132;.6201,-2.2679,-1.7857;1.2692,-1.7123,-.5183;-1.3868,-.3324,.5839;-2.2242,-1.4111,.2368;-.1474,-.8287,1.0114;-1.9979,.352,1.6609; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1761 GEPOL Volume 1154.2968 GEPOL Surface-area 856.4158 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02064231 793.33651149 -1651.35715380 -2770.14075571 1118.78360191 -0.07262501 -1710.72951220 852.70886989 2.00622929 51.000036940042 51.000036940042 102.000073880084 -54.241629707573 -4.633723258722 -58.875352966295 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5275 -681.4988 -681.4450 -531.3594 -530.5692 -530.5346 -530.5078 -530.4664 -530.2087 -530.2008 -191.8717 -35.4347 -34.1552 -34.0944 -31.8643 -30.7039 -30.5900 -30.4044 -30.2269 -29.9658 -29.8808 -17.2969 -17.1255 -17.0282 -16.3112 -16.2521 -16.2191 -16.1194 -15.9263 -15.7222 -15.0697 -14.9249 -13.6618 -13.1647 -13.0334 -12.7650 -12.7239 -12.5653 -12.4932 -12.2819 -12.1561 -11.8379 -11.7673 -11.3864 -11.0427 -10.5295 -10.4208 -10.3203 -10.2631 -10.1118 -10.0592 2.9346 3.7099 4.2767 4.6601 4.9465 5.5197 6.2089 6.4410 6.8155 7.6700 7.8523 8.4059 8.7971 9.2911 9.6494 9.9869 10.4364 11.1958 12.6479 13.4826 14.0285 15.2278 20.8686 21.6181 22.8070 22.8691 23.5092 24.1803 24.2142 24.5310 25.0003 25.1448 25.4377 25.7749 26.3490 26.6275 26.9894 27.2792 27.5629 27.6149 27.9717 28.4006 28.8874 29.1536 30.1935 30.7366 30.7905 31.1427 31.3976 31.5998 32.0080 32.1720 32.3391 32.3853 32.6132 33.0436 33.1401 33.5513 33.7675 34.0156 34.3819 35.0558 35.4084 35.7831 36.4394 36.5384 37.2858 37.4940 38.1568 39.2735 40.6663 41.3801 41.8336 42.6731 44.8504 46.2456 46.5818 46.8514 47.0925 47.7517 47.8718 47.8803 47.9410 48.0312 48.1170 48.2297 48.2994 48.4271 48.5480 48.7268 48.7750 48.9132 49.1511 49.2354 49.3608 49.5343 49.9115 49.9735 50.5025 51.1455 51.7741 52.1555 52.8679 53.3108 53.8158 54.3083 55.0143 56.9708 62.6531 65.5911 66.2226 66.5832 66.7702 67.5265 68.2556 68.5009 69.2173 70.9462 72.9260 73.1819 73.3626 74.1302 74.4477 74.9125 75.7545 78.8158 79.5034 84.1426 87.7847 89.0096 89.2477 270.7308 688.0835 689.0241 692.2623 693.1142 695.5894 696.2499 698.5720 890.5221 891.0632 898.9176 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911709 0.504954 0.503638 0.473250 -0.887803 0.475183 -0.771733 0.521322 0.471333 0.484111 -0.902142 0.477094 -0.884816 0.470677 0.469219 -0.905698 0.473892 0.477576 -0.916533 0.463221 0.459088 0.703555 -0.415539 -0.414007 -0.418133 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9117 0.4950 0.4964 0.5267 8.8878 0.5248 8.7717 0.4787 0.5287 0.5159 8.9021 0.5229 8.8848 0.5293 0.5308 8.9057 0.5261 0.5224 8.9165 0.5368 0.5409 4.2964 9.4155 9.4140 9.4181 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9117 0.5050 0.5036 0.4733 -0.8878 0.4752 -0.7717 0.5213 0.4713 0.4841 -0.9021 0.4771 -0.8848 0.4707 0.4692 -0.9057 0.4739 0.4776 -0.9165 0.4632 0.4591 0.7036 -0.4155 -0.4140 -0.4181 1.6728 0.7717 0.7729 0.7625 1.6682 0.7844 1.8710 0.7515 0.7624 0.7459 1.6689 0.7974 1.6644 0.7831 0.7647 1.6640 0.7605 0.7982 1.6349 0.8102 0.7901 3.6605 0.9847 0.9836 0.9879 1.6728 0.7717 0.7729 0.7625 1.6682 0.7844 1.8710 0.7515 0.7624 0.7459 1.6689 0.7974 1.6644 0.7831 0.7647 1.6640 0.7605 0.7982 1.6349 0.8102 0.7901 3.6605 0.9847 0.9836 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5330 0.5230 0.5488 0.2368 0.2482 0.7588 0.7083 0.7645 0.1623 0.1973 0.7369 0.8953 0.6346 0.7245 0.7663 0.1462 0.7603 0.6201 0.1766 0.6660 0.7468 0.8971 0.8994 0.8804 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009581879 -857.947927056019 13.67114 -12.48685 1.18429 4.86737 -3.94731 0.92006 -7.79729 7.42176 -0.37553 1.54598 3.92958 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9949,1.827,-.9124;1.4632,1.8311,.0093;1.5485,1.2285,-1.5593;2.3112,.8908,1.5338;-.0829,2.2456,2.9428;-.7419,1.6229,2.6087;-1.1615,.5355,-.5556;.1026,1.3495,-.769;-.412,3.1082,2.6691;-1.9553,.9965,-.8466;2.0611,1.8084,1.3751;1.2979,1.9706,1.9841;-1.012,-2.7726,-2.2688;-1.5361,-2.373,-1.5643;-1.0077,-3.7109,-2.053;2.2561,.3134,-2.4634;3.2001,.3913,-2.2851;1.9973,-.585,-2.1218;1.4866,-1.9967,-1.4135;.62,-2.268,-1.7863;1.2695,-1.7137,-.5185;-1.3869,-.3322,.5843;-2.2242,-1.4109,.2373;-.1475,-.8284,1.0118;-1.998,.3522,1.6612; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.2916893607 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 1.940e-02 Time for diagonalization 0.012 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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9949,1.827,-.9124;1.4632,1.8311,.0093;1.5485,1.2285,-1.5593;2.3112,.8908,1.5338;-.0829,2.2456,2.9428;-.7419,1.6229,2.6087;-1.1615,.5355,-.5556;.1026,1.3495,-.769;-.412,3.1082,2.6691;-1.9553,.9965,-.8466;2.0611,1.8084,1.3751;1.2979,1.9706,1.9841;-1.012,-2.7726,-2.2688;-1.5361,-2.373,-1.5643;-1.0077,-3.7109,-2.053;2.2561,.3134,-2.4634;3.2001,.3913,-2.2851;1.9973,-.585,-2.1218;1.4866,-1.9967,-1.4135;.62,-2.268,-1.7863;1.2695,-1.7137,-.5185;-1.3869,-.3322,.5843;-2.2242,-1.4109,.2373;-.1475,-.8284,1.0118;-1.998,.3522,1.6612; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1762 GEPOL Volume 1154.3302 GEPOL Surface-area 856.4784 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02059253 793.29168936 -1651.31228189 -2770.05117706 1118.73889518 -0.07266374 -1710.72782420 852.70723167 2.00623117 51.000035342380 51.000035342380 102.000070684760 -54.241612225966 -4.633713094324 -58.875325320290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5276 -681.4946 -681.4460 -531.3625 -530.5569 -530.5317 -530.5071 -530.4681 -530.2097 -530.2011 -191.8715 -35.4344 -34.1544 -34.0945 -31.8640 -30.7003 -30.5900 -30.4050 -30.2228 -29.9662 -29.8810 -17.2969 -17.1256 -17.0280 -16.3096 -16.2515 -16.2157 -16.1193 -15.9264 -15.7223 -15.0696 -14.9243 -13.6605 -13.1633 -13.0315 -12.7643 -12.7241 -12.5650 -12.4929 -12.2803 -12.1560 -11.8372 -11.7672 -11.3860 -11.0432 -10.5277 -10.4190 -10.3179 -10.2644 -10.1117 -10.0594 2.9349 3.7098 4.2763 4.6600 4.9470 5.5168 6.2088 6.4412 6.8154 7.6695 7.8508 8.4058 8.7999 9.2897 9.6494 9.9863 10.4365 11.1937 12.6485 13.4825 14.0274 15.2277 20.8704 21.6223 22.8071 22.8683 23.5088 24.1809 24.2145 24.5317 24.9999 25.1445 25.4385 25.7753 26.3496 26.6278 26.9880 27.2803 27.5613 27.6158 27.9713 28.3996 28.8859 29.1541 30.1946 30.7355 30.7887 31.1414 31.3982 31.5993 32.0078 32.1732 32.3428 32.3854 32.6134 33.0445 33.1395 33.5522 33.7630 34.0129 34.3820 35.0541 35.4085 35.7801 36.4377 36.5350 37.2870 37.4935 38.1586 39.2722 40.6654 41.3773 41.8304 42.6721 44.8512 46.2455 46.5817 46.8512 47.0912 47.7533 47.8734 47.8843 47.9421 48.0298 48.1171 48.2313 48.3023 48.4265 48.5497 48.7275 48.7754 48.9152 49.1517 49.2356 49.3592 49.5332 49.9129 49.9733 50.4999 51.1452 51.7726 52.1547 52.8680 53.3097 53.8148 54.3098 55.0141 56.9707 62.6530 65.5906 66.2228 66.5798 66.7718 67.5283 68.2554 68.5097 69.2166 70.9450 72.9270 73.1796 73.3593 74.1264 74.4431 74.9099 75.7560 78.8180 79.4973 84.1428 87.7828 89.0095 89.2482 270.7312 688.0805 689.0289 692.2622 693.1117 695.5979 696.2491 698.5693 890.5238 891.0623 898.9176 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911755 0.504952 0.503647 0.473234 -0.887846 0.475194 -0.771730 0.521341 0.471341 0.484109 -0.902087 0.477096 -0.884807 0.470699 0.469195 -0.905696 0.473896 0.477557 -0.916494 0.463217 0.459083 0.703540 -0.415547 -0.413983 -0.418156 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9118 0.4950 0.4964 0.5268 8.8878 0.5248 8.7717 0.4787 0.5287 0.5159 8.9021 0.5229 8.8848 0.5293 0.5308 8.9057 0.5261 0.5224 8.9165 0.5368 0.5409 4.2965 9.4155 9.4140 9.4182 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9118 0.5050 0.5036 0.4732 -0.8878 0.4752 -0.7717 0.5213 0.4713 0.4841 -0.9021 0.4771 -0.8848 0.4707 0.4692 -0.9057 0.4739 0.4776 -0.9165 0.4632 0.4591 0.7035 -0.4155 -0.4140 -0.4182 1.6728 0.7717 0.7729 0.7625 1.6682 0.7844 1.8710 0.7514 0.7624 0.7459 1.6690 0.7974 1.6644 0.7831 0.7647 1.6640 0.7605 0.7983 1.6350 0.8102 0.7901 3.6605 0.9847 0.9836 0.9879 1.6728 0.7717 0.7729 0.7625 1.6682 0.7844 1.8710 0.7514 0.7624 0.7459 1.6690 0.7974 1.6644 0.7831 0.7647 1.6640 0.7605 0.7983 1.6350 0.8102 0.7901 3.6605 0.9847 0.9836 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5330 0.5231 0.5488 0.2369 0.2482 0.7589 0.7082 0.7645 0.1623 0.1973 0.7369 0.8953 0.6346 0.7245 0.7663 0.1462 0.7602 0.6201 0.1766 0.6660 0.7469 0.8971 0.8995 0.8803 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009580260 -857.947885211062 13.67362 -12.48619 1.18743 4.86423 -3.94663 0.91759 -7.80256 7.42350 -0.37906 1.54779 3.93417 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9954,1.8268,-.912;1.4637,1.8342,.0099;1.5492,1.227,-1.5573;2.3155,.8961,1.5354;-.0845,2.2454,2.9421;-.7412,1.6203,2.6077;-1.1614,.5366,-.5541;.1032,1.3494,-.7673;-.415,3.1065,2.6653;-1.9549,.9991,-.8438;2.0618,1.8125,1.3754;1.2978,1.9727,1.9839;-1.0124,-2.7713,-2.2694;-1.5373,-2.3725,-1.5651;-1.01,-3.7101,-2.0557;2.2552,.3124,-2.4633;3.1995,.3902,-2.2861;1.9968,-.5859,-2.1215;1.4871,-1.9986,-1.4146;.62,-2.2703,-1.786;1.2718,-1.7185,-.5182;-1.3869,-.3325,.5847;-2.2243,-1.4106,.236;-.1476,-.8293,1.0115;-1.9982,.3505,1.6624; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.2221255721 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 1.940e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9954,1.8268,-.912;1.4637,1.8342,.0099;1.5492,1.227,-1.5573;2.3155,.8961,1.5354;-.0845,2.2454,2.9421;-.7412,1.6203,2.6077;-1.1614,.5366,-.5541;.1032,1.3494,-.7673;-.415,3.1065,2.6653;-1.9549,.9991,-.8438;2.0618,1.8125,1.3754;1.2978,1.9727,1.9839;-1.0124,-2.7713,-2.2694;-1.5373,-2.3725,-1.5651;-1.01,-3.7101,-2.0557;2.2552,.3124,-2.4633;3.1995,.3902,-2.2861;1.9968,-.5859,-2.1215;1.4871,-1.9986,-1.4146;.62,-2.2703,-1.786;1.2718,-1.7185,-.5182;-1.3869,-.3325,.5847;-2.2243,-1.4106,.236;-.1476,-.8293,1.0115;-1.9982,.3505,1.6624; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1760 GEPOL Volume 1154.4182 GEPOL Surface-area 856.5497 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02062209 793.22212557 -1651.24274766 -2769.91749710 1118.67474944 -0.07269243 -1710.72855676 852.70793467 2.00623037 51.000035157323 51.000035157323 102.000070314646 -54.241561958748 -4.633713774096 -58.875275732844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5287 -681.4960 -681.4458 -531.3585 -530.5706 -530.5337 -530.5066 -530.4656 -530.2092 -530.2013 -191.8717 -35.4348 -34.1550 -34.0948 -31.8625 -30.7016 -30.5897 -30.4046 -30.2247 -29.9661 -29.8810 -17.2971 -17.1265 -17.0276 -16.3110 -16.2520 -16.2172 -16.1189 -15.9265 -15.7225 -15.0700 -14.9245 -13.6600 -13.1643 -13.0319 -12.7646 -12.7230 -12.5654 -12.4920 -12.2827 -12.1542 -11.8376 -11.7672 -11.3863 -11.0432 -10.5289 -10.4200 -10.3200 -10.2629 -10.1119 -10.0601 2.9363 3.7090 4.2768 4.6603 4.9485 5.5093 6.2087 6.4422 6.8160 7.6709 7.8501 8.4059 8.7951 9.2922 9.6485 9.9899 10.4391 11.1912 12.6483 13.4813 14.0282 15.2270 20.8694 21.6243 22.8135 22.8719 23.5073 24.1813 24.2131 24.5310 24.9985 25.1442 25.4397 25.7765 26.3488 26.6221 26.9876 27.2804 27.5625 27.6136 27.9716 28.3973 28.8836 29.1549 30.1914 30.7376 30.7923 31.1457 31.3998 31.5948 32.0058 32.1749 32.3468 32.3875 32.6123 33.0449 33.1382 33.5521 33.7554 34.0096 34.3828 35.0512 35.4077 35.7739 36.4335 36.5314 37.2861 37.4926 38.1572 39.2730 40.6640 41.3715 41.8198 42.6702 44.8506 46.2425 46.5800 46.8524 47.0914 47.7526 47.8740 47.8836 47.9412 48.0305 48.1175 48.2301 48.3002 48.4264 48.5510 48.7277 48.7767 48.9173 49.1506 49.2342 49.3628 49.5305 49.9154 49.9737 50.4995 51.1459 51.7741 52.1562 52.8668 53.3097 53.8156 54.3147 55.0134 56.9689 62.6509 65.5969 66.2201 66.5782 66.7757 67.5347 68.2577 68.5043 69.2189 70.9475 72.9317 73.1805 73.3645 74.1300 74.4443 74.9041 75.7620 78.8107 79.5067 84.1417 87.7802 89.0079 89.2479 270.7304 688.0780 689.0323 692.2626 693.1142 695.5913 696.2500 698.5714 890.5228 891.0615 898.9163 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911796 0.504961 0.503662 0.473315 -0.887942 0.475233 -0.771705 0.521355 0.471343 0.484112 -0.902153 0.477127 -0.884780 0.470688 0.469185 -0.905725 0.473891 0.477562 -0.916459 0.463255 0.459079 0.703501 -0.415512 -0.413961 -0.418235 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9118 0.4950 0.4963 0.5267 8.8879 0.5248 8.7717 0.4786 0.5287 0.5159 8.9022 0.5229 8.8848 0.5293 0.5308 8.9057 0.5261 0.5224 8.9165 0.5367 0.5409 4.2965 9.4155 9.4140 9.4182 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9118 0.5050 0.5037 0.4733 -0.8879 0.4752 -0.7717 0.5214 0.4713 0.4841 -0.9022 0.4771 -0.8848 0.4707 0.4692 -0.9057 0.4739 0.4776 -0.9165 0.4633 0.4591 0.7035 -0.4155 -0.4140 -0.4182 1.6727 0.7717 0.7729 0.7624 1.6681 0.7845 1.8711 0.7514 0.7624 0.7459 1.6689 0.7974 1.6645 0.7831 0.7647 1.6639 0.7605 0.7983 1.6350 0.8101 0.7900 3.6606 0.9847 0.9836 0.9879 1.6727 0.7717 0.7729 0.7624 1.6681 0.7845 1.8711 0.7514 0.7624 0.7459 1.6689 0.7974 1.6645 0.7831 0.7647 1.6639 0.7605 0.7983 1.6350 0.8101 0.7900 3.6606 0.9847 0.9836 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.5231 0.5487 0.2369 0.2481 0.7589 0.7080 0.7645 0.1623 0.1974 0.7369 0.8953 0.6346 0.7245 0.7663 0.1462 0.7603 0.6201 0.1765 0.6659 0.7471 0.8971 0.8998 0.8800 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009576789 -857.947924705790 13.67669 -12.48540 1.19130 4.86564 -3.95277 0.91286 -7.80225 7.42456 -0.37769 1.54763 3.93376 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9954,1.8268,-.9114;1.4651,1.8319,.0097;1.5478,1.2282,-1.5591;2.316,.8977,1.5368;-.0848,2.2446,2.9414;-.742,1.6203,2.6066;-1.1614,.5367,-.5538;.1032,1.3495,-.7664;-.4151,3.1062,2.6663;-1.9549,.9995,-.8432;2.0624,1.8137,1.3755;1.2978,1.9743,1.9832;-1.0127,-2.7715,-2.2703;-1.5372,-2.372,-1.566;-1.0098,-3.7101,-2.0555;2.255,.3119,-2.4629;3.1992,.39,-2.2854;1.9967,-.5864,-2.121;1.4871,-2,-1.415;.6197,-2.2703,-1.7866;1.272,-1.7193,-.5187;-1.3868,-.3325,.5849;-2.2242,-1.4106,.2363;-.1475,-.8291,1.0118;-1.9982,.3506,1.6626; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.1982745210 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 1.939e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.130 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9954,1.8268,-.9114;1.4651,1.8319,.0097;1.5478,1.2282,-1.5591;2.316,.8977,1.5368;-.0848,2.2446,2.9414;-.742,1.6203,2.6066;-1.1614,.5367,-.5538;.1032,1.3495,-.7664;-.4151,3.1062,2.6663;-1.9549,.9995,-.8432;2.0624,1.8137,1.3755;1.2978,1.9743,1.9832;-1.0127,-2.7715,-2.2703;-1.5372,-2.372,-1.566;-1.0098,-3.7101,-2.0555;2.255,.3119,-2.4629;3.1992,.39,-2.2854;1.9967,-.5864,-2.121;1.4871,-2,-1.415;.6197,-2.2703,-1.7866;1.272,-1.7193,-.5187;-1.3868,-.3325,.5849;-2.2242,-1.4106,.2363;-.1475,-.8291,1.0118;-1.9982,.3506,1.6626; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1760 GEPOL Volume 1154.3954 GEPOL Surface-area 856.5462 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02060928 793.19827452 -1651.21888380 -2769.86757771 1118.64869391 -0.07269921 -1710.72880074 852.70819146 2.00623005 51.000034417467 51.000034417467 102.000068834935 -54.241652256907 -4.633714260520 -58.875366517427 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5285 -681.4954 -681.4449 -531.3626 -530.5627 -530.5349 -530.5079 -530.4656 -530.2091 -530.2003 -191.8714 -35.4345 -34.1549 -34.0945 -31.8640 -30.7020 -30.5897 -30.4044 -30.2253 -29.9661 -29.8811 -17.2972 -17.1278 -17.0285 -16.3117 -16.2518 -16.2164 -16.1187 -15.9261 -15.7226 -15.0697 -14.9243 -13.6601 -13.1648 -13.0314 -12.7643 -12.7233 -12.5653 -12.4921 -12.2819 -12.1550 -11.8376 -11.7675 -11.3861 -11.0432 -10.5287 -10.4193 -10.3200 -10.2631 -10.1116 -10.0601 2.9367 3.7090 4.2769 4.6603 4.9498 5.5083 6.2096 6.4424 6.8159 7.6699 7.8507 8.4059 8.7951 9.2908 9.6501 9.9911 10.4371 11.1929 12.6484 13.4815 14.0294 15.2280 20.8702 21.6272 22.8094 22.8687 23.5089 24.1804 24.2129 24.5310 25.0000 25.1460 25.4400 25.7760 26.3485 26.6240 26.9878 27.2803 27.5589 27.6133 27.9757 28.3957 28.8827 29.1537 30.1923 30.7373 30.7899 31.1459 31.4019 31.5943 32.0041 32.1744 32.3476 32.3851 32.6131 33.0479 33.1388 33.5540 33.7552 34.0070 34.3837 35.0505 35.4096 35.7748 36.4327 36.5301 37.2862 37.4933 38.1576 39.2695 40.6676 41.3703 41.8166 42.6695 44.8529 46.2422 46.5786 46.8514 47.0883 47.7530 47.8740 47.8833 47.9412 48.0303 48.1168 48.2301 48.3010 48.4264 48.5523 48.7281 48.7779 48.9179 49.1502 49.2348 49.3565 49.5286 49.9147 49.9735 50.4987 51.1469 51.7726 52.1551 52.8677 53.3076 53.8187 54.3165 55.0149 56.9697 62.6511 65.5925 66.2199 66.5841 66.7817 67.5377 68.2560 68.5098 69.2169 70.9472 72.9277 73.1901 73.3619 74.1249 74.4400 74.9075 75.7616 78.8160 79.5042 84.1423 87.7812 89.0073 89.2483 270.7299 688.0759 689.0364 692.2636 693.1109 695.5964 696.2513 698.5679 890.5232 891.0626 898.9177 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911837 0.504984 0.503666 0.473315 -0.888027 0.475312 -0.771708 0.521384 0.471301 0.484111 -0.902095 0.477084 -0.884771 0.470681 0.469204 -0.905728 0.473894 0.477541 -0.916405 0.463240 0.459070 0.703503 -0.415510 -0.413925 -0.418283 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9118 0.4950 0.4963 0.5267 8.8880 0.5247 8.7717 0.4786 0.5287 0.5159 8.9021 0.5229 8.8848 0.5293 0.5308 8.9057 0.5261 0.5225 8.9164 0.5368 0.5409 4.2965 9.4155 9.4139 9.4183 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9118 0.5050 0.5037 0.4733 -0.8880 0.4753 -0.7717 0.5214 0.4713 0.4841 -0.9021 0.4771 -0.8848 0.4707 0.4692 -0.9057 0.4739 0.4775 -0.9164 0.4632 0.4591 0.7035 -0.4155 -0.4139 -0.4183 1.6726 0.7717 0.7729 0.7624 1.6680 0.7844 1.8711 0.7514 0.7624 0.7459 1.6690 0.7974 1.6645 0.7831 0.7647 1.6639 0.7605 0.7983 1.6350 0.8102 0.7900 3.6606 0.9847 0.9836 0.9878 1.6726 0.7717 0.7729 0.7624 1.6680 0.7844 1.8711 0.7514 0.7624 0.7459 1.6690 0.7974 1.6645 0.7831 0.7647 1.6639 0.7605 0.7983 1.6350 0.8102 0.7900 3.6606 0.9847 0.9836 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.5232 0.5487 0.2369 0.2481 0.7589 0.7078 0.7645 0.1623 0.1974 0.7369 0.8953 0.6346 0.7246 0.7663 0.1462 0.7603 0.6202 0.1765 0.6659 0.7471 0.8972 0.9000 0.8798 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009576055 -857.947916285647 13.67595 -12.48474 1.19121 4.86740 -3.95137 0.91604 -7.80408 7.42647 -0.37761 1.54942 3.93830 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9955,1.8269,-.9112;1.4645,1.8336,.0102;1.5485,1.2275,-1.5576;2.3175,.8996,1.536;-.0853,2.2444,2.941;-.7426,1.6198,2.607;-1.1613,.5369,-.5535;.1033,1.3495,-.7665;-.4157,3.1057,2.6651;-1.9548,.9999,-.8425;2.0624,1.8153,1.3757;1.2979,1.974,1.984;-1.0128,-2.7714,-2.271;-1.5369,-2.3719,-1.5664;-1.0102,-3.7101,-2.0565;2.2546,.3115,-2.4625;3.1989,.3891,-2.2856;1.9962,-.587,-2.1212;1.4874,-2.0013,-1.4154;.6198,-2.2707,-1.7874;1.2723,-1.7208,-.5191;-1.3866,-.3322,.5853;-2.2241,-1.4104,.2369;-.1473,-.8287,1.0123;-1.9981,.351,1.6629; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.1654290985 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 1.940e-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 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9955,1.8269,-.9112;1.4645,1.8336,.0102;1.5485,1.2275,-1.5576;2.3175,.8996,1.536;-.0853,2.2444,2.941;-.7426,1.6198,2.607;-1.1613,.5369,-.5535;.1033,1.3495,-.7665;-.4157,3.1057,2.6651;-1.9548,.9999,-.8425;2.0624,1.8153,1.3757;1.2979,1.974,1.984;-1.0128,-2.7714,-2.271;-1.5369,-2.3719,-1.5664;-1.0102,-3.7101,-2.0565;2.2546,.3115,-2.4625;3.1989,.3891,-2.2856;1.9962,-.587,-2.1212;1.4874,-2.0013,-1.4154;.6198,-2.2707,-1.7874;1.2723,-1.7208,-.5191;-1.3866,-.3322,.5853;-2.2241,-1.4104,.2369;-.1473,-.8287,1.0123;-1.9981,.351,1.6629; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1761 GEPOL Volume 1154.4320 GEPOL Surface-area 856.6355 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02060445 793.16542910 -1651.18603354 -2769.80185448 1118.61582094 -0.07271011 -1710.72897480 852.70837036 2.00622984 51.000033963722 51.000033963722 102.000067927444 -54.241673949283 -4.633711199329 -58.875385148612 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5286 -681.4950 -681.4452 -531.3590 -530.5671 -530.5320 -530.5061 -530.4674 -530.2096 -530.2014 -191.8712 -35.4344 -34.1547 -34.0944 -31.8630 -30.7023 -30.5897 -30.4044 -30.2257 -29.9664 -29.8813 -17.2971 -17.1272 -17.0281 -16.3126 -16.2506 -16.2164 -16.1185 -15.9263 -15.7227 -15.0696 -14.9241 -13.6593 -13.1651 -13.0311 -12.7643 -12.7231 -12.5653 -12.4919 -12.2822 -12.1549 -11.8373 -11.7679 -11.3860 -11.0433 -10.5291 -10.4195 -10.3194 -10.2639 -10.1115 -10.0602 2.9368 3.7087 4.2770 4.6605 4.9506 5.5061 6.2095 6.4428 6.8164 7.6698 7.8501 8.4054 8.7959 9.2901 9.6489 9.9907 10.4386 11.1920 12.6491 13.4816 14.0287 15.2280 20.8702 21.6262 22.8134 22.8706 23.5083 24.1800 24.2129 24.5326 24.9983 25.1460 25.4407 25.7766 26.3485 26.6228 26.9871 27.2806 27.5590 27.6143 27.9757 28.3957 28.8823 29.1546 30.1922 30.7362 30.7875 31.1445 31.4004 31.5945 32.0036 32.1763 32.3499 32.3856 32.6124 33.0476 33.1392 33.5546 33.7524 34.0070 34.3838 35.0494 35.4099 35.7718 36.4331 36.5290 37.2870 37.4933 38.1592 39.2710 40.6655 41.3654 41.8163 42.6680 44.8531 46.2418 46.5778 46.8522 47.0887 47.7535 47.8735 47.8829 47.9405 48.0301 48.1169 48.2300 48.3001 48.4263 48.5525 48.7281 48.7778 48.9194 49.1503 49.2342 49.3598 49.5280 49.9164 49.9728 50.4973 51.1463 51.7721 52.1558 52.8668 53.3070 53.8167 54.3163 55.0140 56.9686 62.6512 65.5892 66.2198 66.5826 66.7848 67.5400 68.2549 68.5152 69.2160 70.9466 72.9258 73.1931 73.3644 74.1257 74.4399 74.9046 75.7567 78.8144 79.5064 84.1427 87.7797 89.0066 89.2485 270.7300 688.0727 689.0390 692.2631 693.1100 695.5940 696.2502 698.5705 890.5232 891.0619 898.9172 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.911825 0.504963 0.503696 0.473320 -0.888052 0.475331 -0.771708 0.521394 0.471283 0.484114 -0.902117 0.477102 -0.884751 0.470686 0.469210 -0.905718 0.473887 0.477504 -0.916366 0.463232 0.459063 0.703497 -0.415517 -0.413913 -0.418315 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9118 0.4950 0.4963 0.5267 8.8881 0.5247 8.7717 0.4786 0.5287 0.5159 8.9021 0.5229 8.8848 0.5293 0.5308 8.9057 0.5261 0.5225 8.9164 0.5368 0.5409 4.2965 9.4155 9.4139 9.4183 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9118 0.5050 0.5037 0.4733 -0.8881 0.4753 -0.7717 0.5214 0.4713 0.4841 -0.9021 0.4771 -0.8848 0.4707 0.4692 -0.9057 0.4739 0.4775 -0.9164 0.4632 0.4591 0.7035 -0.4155 -0.4139 -0.4183 1.6726 0.7717 0.7729 0.7624 1.6680 0.7844 1.8711 0.7514 0.7624 0.7459 1.6690 0.7974 1.6645 0.7831 0.7647 1.6639 0.7605 0.7983 1.6351 0.8102 0.7900 3.6606 0.9847 0.9836 0.9878 1.6726 0.7717 0.7729 0.7624 1.6680 0.7844 1.8711 0.7514 0.7624 0.7459 1.6690 0.7974 1.6645 0.7831 0.7647 1.6639 0.7605 0.7983 1.6351 0.8102 0.7900 3.6606 0.9847 0.9836 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 0.5232 0.5486 0.2370 0.2480 0.7589 0.7077 0.7646 0.1623 0.1974 0.7369 0.8953 0.6346 0.7246 0.7663 0.1462 0.7603 0.6202 0.1765 0.6659 0.7472 0.8972 0.9001 0.8797 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009574858 -857.947920560640 13.67558 -12.48347 1.19211 4.86409 -3.94983 0.91426 -7.80765 7.42909 -0.37855 1.54929 3.93798 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9955,1.8269,-.9112;1.4645,1.8336,.0102;1.5485,1.2275,-1.5576;2.3175,.8996,1.536;-.0853,2.2444,2.941;-.7426,1.6198,2.607;-1.1613,.5369,-.5535;.1033,1.3495,-.7665;-.4157,3.1057,2.6651;-1.9548,.9999,-.8425;2.0624,1.8153,1.3757;1.2979,1.974,1.984;-1.0128,-2.7714,-2.271;-1.5369,-2.3719,-1.5664;-1.0102,-3.7101,-2.0565;2.2546,.3115,-2.4625;3.1989,.3891,-2.2856;1.9962,-.587,-2.1212;1.4874,-2.0013,-1.4154;.6198,-2.2707,-1.7874;1.2723,-1.7208,-.5191;-1.3866,-.3322,.5853;-2.2241,-1.4104,.2369;-.1473,-.8287,1.0123;-1.9981,.351,1.6629; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.1654290985 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 1.940e-02 Time for diagonalization 0.012 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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9955,1.8269,-.9112;1.4645,1.8336,.0102;1.5485,1.2275,-1.5576;2.3175,.8996,1.536;-.0853,2.2444,2.941;-.7426,1.6198,2.607;-1.1613,.5369,-.5535;.1033,1.3495,-.7665;-.4157,3.1057,2.6651;-1.9548,.9999,-.8425;2.0624,1.8153,1.3757;1.2979,1.974,1.984;-1.0128,-2.7714,-2.271;-1.5369,-2.3719,-1.5664;-1.0102,-3.7101,-2.0565;2.2546,.3115,-2.4625;3.1989,.3891,-2.2856;1.9962,-.587,-2.1212;1.4874,-2.0013,-1.4154;.6198,-2.2707,-1.7874;1.2723,-1.7208,-.5191;-1.3866,-.3322,.5853;-2.2241,-1.4104,.2369;-.1473,-.8287,1.0123;-1.9981,.351,1.6629; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1761 GEPOL Volume 1154.4320 GEPOL Surface-area 856.6355 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02060645 793.16542910 -1651.18603555 -2769.80181910 1118.61578355 -0.07270874 -1710.72902187 852.70841542 2.00622979 51.000033984649 51.000033984649 102.000067969298 -54.241673989283 -4.633711081488 -58.875385070771 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5282 -681.4957 -681.4453 -531.3614 -530.5638 -530.5328 -530.5076 -530.4668 -530.2090 -530.2014 -191.8712 -35.4344 -34.1548 -34.0943 -31.8637 -30.7020 -30.5897 -30.4045 -30.2252 -29.9663 -29.8813 -17.2972 -17.1278 -17.0285 -16.3123 -16.2509 -16.2159 -16.1185 -15.9263 -15.7226 -15.0696 -14.9242 -13.6594 -13.1651 -13.0312 -12.7643 -12.7232 -12.5654 -12.4921 -12.2820 -12.1551 -11.8374 -11.7680 -11.3860 -11.0433 -10.5289 -10.4196 -10.3192 -10.2637 -10.1115 -10.0602 2.9368 3.7087 4.2769 4.6606 4.9507 5.5062 6.2095 6.4428 6.8164 7.6698 7.8501 8.4054 8.7960 9.2899 9.6489 9.9907 10.4384 11.1919 12.6492 13.4816 14.0287 15.2280 20.8701 21.6263 22.8131 22.8705 23.5082 24.1801 24.2129 24.5326 24.9983 25.1461 25.4408 25.7767 26.3486 26.6229 26.9871 27.2805 27.5589 27.6145 27.9759 28.3957 28.8822 29.1545 30.1923 30.7362 30.7875 31.1445 31.4006 31.5945 32.0036 32.1763 32.3499 32.3856 32.6125 33.0474 33.1392 33.5547 33.7525 34.0071 34.3838 35.0493 35.4099 35.7717 36.4331 36.5290 37.2870 37.4933 38.1591 39.2709 40.6654 41.3654 41.8162 42.6680 44.8531 46.2417 46.5777 46.8518 47.0883 47.7534 47.8736 47.8833 47.9405 48.0301 48.1167 48.2300 48.3006 48.4263 48.5526 48.7281 48.7778 48.9195 49.1503 49.2344 49.3595 49.5279 49.9161 49.9728 50.4974 51.1463 51.7721 52.1560 52.8667 53.3071 53.8166 54.3163 55.0140 56.9687 62.6513 65.5893 66.2199 66.5826 66.7847 67.5400 68.2549 68.5158 69.2158 70.9466 72.9258 73.1930 73.3642 74.1257 74.4400 74.9049 75.7565 78.8142 79.5060 84.1428 87.7797 89.0066 89.2485 270.7300 688.0728 689.0395 692.2625 693.1103 695.5951 696.2502 698.5691 890.5230 891.0619 898.9170 -0.0000000 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 O H H H O H O H H H O H O H H O H 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