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:.9533,1.3273,1.1841;1.7238,.658,1.2474;1.2023,2.0189,.4577;2.5482,-1.1331,1.7531;.917,1.189,-2.626;-.0056,.995,-2.3914;-1.0034,.1222,.2209;.1328,.7984,.8029;1.4186,.4181,-2.2873;-1.8004,.6252,.5096;2.8406,-.3998,1.1985;2.716,-.7099,.2749;-3.1854,1.5214,1.0272;-3.162,1.4759,1.9903;-3.9248,.9563,.7786;1.5007,2.9452,-.676;.8118,3.6243,-.6827;1.3058,2.3633,-1.4593;2.1261,-1.0012,-1.3677;1.268,-1.4141,-1.1689;2.6147,-1.6462,-1.8912;-1.1587,-1.318,.3146;-2.5009,-1.6839,.2023;-.4406,-1.9309,-.7502;-.6375,-1.8189,1.5199; 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 796.8470624194 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 1.903e-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 0.010 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:.9533,1.3273,1.1841;1.7238,.658,1.2474;1.2023,2.0189,.4577;2.5482,-1.1331,1.7531;.917,1.189,-2.626;-.0056,.995,-2.3914;-1.0034,.1222,.2209;.1328,.7984,.8029;1.4186,.4181,-2.2873;-1.8004,.6252,.5096;2.8406,-.3998,1.1985;2.716,-.7099,.2749;-3.1854,1.5214,1.0272;-3.162,1.4759,1.9903;-3.9248,.9563,.7786;1.5007,2.9452,-.676;.8118,3.6243,-.6827;1.3058,2.3633,-1.4593;2.1261,-1.0012,-1.3677;1.268,-1.4141,-1.1689;2.6147,-1.6462,-1.8912;-1.1587,-1.318,.3146;-2.5009,-1.6839,.2023;-.4406,-1.9309,-.7502;-.6375,-1.8189,1.5199; 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 1774 GEPOL Volume 1158.4626 GEPOL Surface-area 873.2703 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02114712 796.84706242 -1654.86820954 -2777.76122752 1122.89301798 -0.07953780 -1710.69180193 852.67065481 2.00627498 50.999963525367 50.999963525367 101.999927050733 -54.237131092864 -4.635992603453 -58.873123696317 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 -681.5054 -681.2615 -681.1598 -531.3022 -530.7670 -530.6103 -530.5787 -530.5290 -530.3281 -529.8916 -191.6901 -35.2919 -34.0476 -33.8882 -31.7950 -30.7776 -30.5863 -30.5471 -30.2706 -29.9733 -29.5573 -17.2393 -16.9946 -16.8630 -16.5645 -16.2737 -16.2022 -16.1846 -15.9288 -15.6117 -14.9043 -14.7989 -13.6212 -13.1054 -13.0226 -12.6817 -12.6279 -12.5722 -12.4759 -12.3197 -12.0700 -11.7725 -11.6691 -11.2250 -10.8542 -10.5875 -10.4596 -10.3614 -10.2859 -10.1245 -9.8762 2.8958 3.7159 4.1567 4.5507 5.1921 6.0880 6.2829 6.6207 7.2856 7.3806 7.7366 8.2740 8.3415 8.8034 9.0633 10.0663 10.0775 11.1010 12.5314 13.1981 14.2207 15.0934 21.1798 22.1182 22.2947 23.0728 23.3406 23.7316 24.2050 24.5242 25.0133 25.0818 25.6422 25.9794 26.1290 26.7050 26.8451 27.1502 27.4962 27.9089 28.4866 29.1484 29.5662 30.1422 30.3916 30.8698 31.0361 31.1719 31.4139 31.5886 31.9178 32.2459 32.4297 32.7717 32.9472 33.0766 33.6471 33.7319 33.8262 34.5844 34.8074 35.2072 35.3569 35.5749 35.9056 36.4855 36.7959 37.5168 37.6852 38.2069 38.7933 40.2497 41.1521 42.5981 45.0084 46.2604 46.3904 46.9210 47.0535 47.4006 47.7007 47.8271 47.9114 48.0006 48.1219 48.1963 48.2864 48.3577 48.5812 48.5969 48.6968 48.8047 49.0261 49.1895 49.3808 49.4459 49.8107 50.3495 51.1794 51.3072 51.8021 52.5443 52.8926 53.0707 53.8981 54.2963 55.8284 57.0110 62.9515 64.9720 66.1817 66.2427 66.8951 67.9205 68.7742 68.8032 70.1527 71.0868 72.5706 72.8817 73.4413 73.7534 74.3343 74.8825 75.7402 78.2783 80.1424 83.8849 87.3689 88.9549 89.2723 270.8651 688.5200 688.6830 690.1786 694.0159 694.8256 697.1772 699.0938 890.1570 891.0197 898.4367 -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 -0.915228 0.500166 0.499595 0.474245 -0.901554 0.460605 -0.820023 0.521647 0.465901 0.491914 -0.894659 0.475657 -0.866139 0.474192 0.473585 -0.902782 0.473764 0.472688 -0.880796 0.484439 0.480907 0.684910 -0.410781 -0.424437 -0.417816 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 8.9152 0.4998 0.5004 0.5258 8.9016 0.5394 8.8200 0.4784 0.5341 0.5081 8.8947 0.5243 8.8661 0.5258 0.5264 8.9028 0.5262 0.5273 8.8808 0.5156 0.5191 4.3151 9.4108 9.4244 9.4178 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 -0.9152 0.5002 0.4996 0.4742 -0.9016 0.4606 -0.8200 0.5216 0.4659 0.4919 -0.8947 0.4757 -0.8661 0.4742 0.4736 -0.9028 0.4738 0.4727 -0.8808 0.4844 0.4809 0.6849 -0.4108 -0.4244 -0.4178 1.6658 0.7787 0.7784 0.7612 1.6511 0.7779 1.8157 0.7489 0.8030 0.7761 1.6782 0.7948 1.6923 0.7595 0.7615 1.6658 0.7607 0.8026 1.7188 0.7787 0.7548 3.6863 0.9841 0.9793 0.9777 1.6658 0.7787 0.7784 0.7612 1.6511 0.7779 1.8157 0.7489 0.8030 0.7761 1.6782 0.7948 1.6923 0.7595 0.7615 1.6658 0.7607 0.8026 1.7188 0.7787 0.7548 3.6863 0.9841 0.9793 0.9777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5544 0.5379 0.5036 0.2252 0.2392 0.7591 0.7651 0.6813 0.1706 0.2370 0.6173 0.8933 0.1221 0.1500 0.6588 0.1347 0.7605 0.7592 0.7604 0.6307 0.6701 0.7537 0.9476 0.8429 0.9415 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009804654 -857.947051870305 11.04141 -10.55875 0.48265 15.44333 -14.17343 1.26990 -3.25078 3.22350 -0.02727 1.35880 3.45380 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:.953,1.3304,1.1832;1.7241,.6617,1.2456;1.2003,2.0227,.4568;2.5408,-1.1309,1.7482;.9232,1.1892,-2.6204;.0057,.9946,-2.3963;-1.0043,.1243,.2197;.1314,.8005,.8059;1.4165,.4183,-2.2771;-1.803,.6221,.511;2.8394,-.3972,1.1989;2.7172,-.7048,.2741;-3.1826,1.5178,1.0308;-3.1606,1.4732,1.9927;-3.9224,.9526,.7846;1.5014,2.946,-.68;.817,3.6254,-.6842;1.2973,2.3674,-1.4596;2.1277,-1.008,-1.3677;1.2714,-1.4238,-1.1731;2.6162,-1.6522,-1.8911;-1.161,-1.3158,.3139;-2.5051,-1.6823,.2021;-.4444,-1.9278,-.753;-.6388,-1.8208,1.5162; 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 796.9259559609 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 1.910e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec 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:.953,1.3304,1.1832;1.7241,.6617,1.2456;1.2003,2.0227,.4568;2.5408,-1.1309,1.7482;.9232,1.1892,-2.6204;.0057,.9946,-2.3963;-1.0043,.1243,.2197;.1314,.8005,.8059;1.4165,.4183,-2.2771;-1.803,.6221,.511;2.8394,-.3972,1.1989;2.7172,-.7048,.2741;-3.1826,1.5178,1.0308;-3.1606,1.4732,1.9927;-3.9224,.9526,.7846;1.5014,2.946,-.68;.817,3.6254,-.6842;1.2973,2.3674,-1.4596;2.1277,-1.008,-1.3677;1.2714,-1.4238,-1.1731;2.6162,-1.6522,-1.8911;-1.161,-1.3158,.3139;-2.5051,-1.6823,.2021;-.4444,-1.9278,-.753;-.6388,-1.8208,1.5162; 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 1772 GEPOL Volume 1157.7175 GEPOL Surface-area 872.6888 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02120798 796.92595596 -1654.94716394 -2777.89059045 1122.94342651 -0.07955910 -1710.72104046 852.69983248 2.00624062 50.999955403955 50.999955403955 101.999910807909 -54.241414452492 -4.636304225537 -58.877718678029 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 -681.4943 -681.2571 -681.1643 -531.3094 -530.7612 -530.6070 -530.5773 -530.5011 -530.2865 -529.8900 -191.6900 -35.2825 -34.0327 -33.8890 -31.7989 -30.7896 -30.6023 -30.5807 -30.2849 -30.0202 -29.5627 -17.2335 -16.9990 -16.8655 -16.5580 -16.2737 -16.2230 -16.1854 -15.9589 -15.6100 -14.8967 -14.7903 -13.6266 -13.1228 -13.0345 -12.6854 -12.6256 -12.5818 -12.4789 -12.3216 -12.0776 -11.7714 -11.6646 -11.2216 -10.8610 -10.5904 -10.4640 -10.3637 -10.2901 -10.1316 -9.8790 2.9114 3.7229 4.1834 4.5659 5.2269 6.0940 6.2997 6.6203 7.2886 7.4152 7.7396 8.2784 8.3737 8.8213 9.1057 10.0707 10.0742 11.1028 12.5199 13.2110 14.2020 15.0806 21.1807 22.1165 22.2781 23.0757 23.3408 23.7084 24.2200 24.5396 25.0253 25.1017 25.6562 25.9828 26.1641 26.7159 26.8732 27.1736 27.5337 27.9347 28.5083 29.1654 29.5786 30.1463 30.4086 30.8795 31.0425 31.1620 31.4222 31.6145 31.9067 32.2666 32.4479 32.7857 32.9500 33.1029 33.6556 33.7395 33.8398 34.6106 34.8116 35.2239 35.3609 35.5793 35.9045 36.4970 36.8051 37.5163 37.6872 38.2125 38.8013 40.2565 41.1193 42.5943 44.9766 46.2693 46.3803 46.9228 47.0483 47.3958 47.6871 47.8089 47.8949 47.9760 48.1189 48.1806 48.2814 48.3511 48.5737 48.5846 48.6902 48.7963 49.0063 49.1749 49.3874 49.4396 49.8057 50.3378 51.1736 51.3031 51.8036 52.5527 52.8834 53.0942 53.9151 54.2933 55.8429 56.9915 62.9596 65.0050 66.1428 66.2597 67.1005 67.9361 68.8069 68.9785 70.2219 71.0812 72.5967 72.9279 73.5075 73.7680 74.3786 75.0766 75.7444 78.2655 80.0879 83.8703 87.3310 88.9282 89.2889 270.8472 688.5660 688.7014 690.2140 694.0514 694.8928 697.2017 699.0780 890.1621 890.9942 898.4124 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 -0.915119 0.500282 0.499608 0.474193 -0.900959 0.460508 -0.820112 0.521789 0.465591 0.492392 -0.894438 0.475646 -0.865889 0.474153 0.473564 -0.902625 0.473407 0.472924 -0.880351 0.484106 0.480767 0.685074 -0.412557 -0.424897 -0.417057 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 8.9151 0.4997 0.5004 0.5258 8.9010 0.5395 8.8201 0.4782 0.5344 0.5076 8.8944 0.5244 8.8659 0.5258 0.5264 8.9026 0.5266 0.5271 8.8804 0.5159 0.5192 4.3149 9.4126 9.4249 9.4171 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 -0.9151 0.5003 0.4996 0.4742 -0.9010 0.4605 -0.8201 0.5218 0.4656 0.4924 -0.8944 0.4756 -0.8659 0.4742 0.4736 -0.9026 0.4734 0.4729 -0.8804 0.4841 0.4808 0.6851 -0.4126 -0.4249 -0.4171 1.6661 0.7785 0.7785 0.7612 1.6517 0.7776 1.8160 0.7488 0.8035 0.7755 1.6787 0.7948 1.6928 0.7595 0.7616 1.6660 0.7609 0.8025 1.7191 0.7789 0.7549 3.6862 0.9818 0.9784 0.9789 1.6661 0.7785 0.7785 0.7612 1.6517 0.7776 1.8160 0.7488 0.8035 0.7755 1.6787 0.7948 1.6928 0.7595 0.7616 1.6660 0.7609 0.8025 1.7191 0.7789 0.7549 3.6862 0.9818 0.9784 0.9789 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5541 0.5380 0.5040 0.2253 0.2391 0.7591 0.7655 0.6823 0.1705 0.2366 0.6166 0.8947 0.1219 0.1503 0.6591 0.1344 0.7606 0.7592 0.7608 0.6308 0.6711 0.7539 0.9450 0.8429 0.9426 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009803852 -857.947176577133 11.05695 -10.57870 0.47825 15.43330 -14.15584 1.27746 -3.23656 3.21419 -0.02236 1.36423 3.46760 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:.9514,1.334,1.1822;1.7227,.6655,1.2459;1.2002,2.026,.4564;2.5341,-1.1266,1.7455;.9277,1.1899,-2.6154;.0115,.9924,-2.3982;-1.0055,.1265,.2174;.131,.803,.8053;1.4182,.4192,-2.2709;-1.8054,.6203,.5126;2.8374,-.3934,1.1982;2.7168,-.7022,.2736;-3.181,1.513,1.0367;-3.1582,1.4687,1.9983;-3.9216,.9474,.7935;1.5013,2.9514,-.68;.8129,3.6254,-.692;1.3072,2.3695,-1.4585;2.1299,-1.0155,-1.3676;1.275,-1.4341,-1.1751;2.6187,-1.6594,-1.8909;-1.1634,-1.3133,.3109;-2.5099,-1.678,.2016;-.4502,-1.9258,-.7587;-.6404,-1.8212,1.5106; 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 796.8551472461 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 1.914e-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 0.010 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:.9514,1.334,1.1822;1.7227,.6655,1.2459;1.2002,2.026,.4564;2.5341,-1.1266,1.7455;.9277,1.1899,-2.6154;.0115,.9924,-2.3982;-1.0055,.1265,.2174;.131,.803,.8053;1.4182,.4192,-2.2709;-1.8054,.6203,.5126;2.8374,-.3934,1.1982;2.7168,-.7022,.2736;-3.181,1.513,1.0367;-3.1582,1.4687,1.9983;-3.9216,.9474,.7935;1.5013,2.9514,-.68;.8129,3.6254,-.692;1.3072,2.3695,-1.4585;2.1299,-1.0155,-1.3676;1.275,-1.4341,-1.1751;2.6187,-1.6594,-1.8909;-1.1634,-1.3133,.3109;-2.5099,-1.678,.2016;-.4502,-1.9258,-.7587;-.6404,-1.8212,1.5106; 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 1771 GEPOL Volume 1157.5133 GEPOL Surface-area 872.5197 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02118121 796.85514725 -1654.87632846 -2777.75530472 1122.87897626 -0.07950670 -1710.74035774 852.71917653 2.00621776 50.999949053266 50.999949053266 101.999898106532 -54.243332456368 -4.636358694932 -58.879691151300 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 -681.4827 -681.2438 -681.1729 -531.3172 -530.7663 -530.6148 -530.5822 -530.5116 -530.3144 -529.8864 -191.6887 -35.2734 -34.0189 -33.8901 -31.8050 -30.7965 -30.6132 -30.5981 -30.2935 -30.0488 -29.5625 -17.2275 -17.0043 -16.8647 -16.5514 -16.2712 -16.2363 -16.1849 -15.9752 -15.6060 -14.8917 -14.7822 -13.6316 -13.1372 -13.0453 -12.6888 -12.6235 -12.5886 -12.4830 -12.3235 -12.0834 -11.7716 -11.6600 -11.2183 -10.8635 -10.5956 -10.4698 -10.3708 -10.2940 -10.1431 -9.8779 2.9114 3.7246 4.1866 4.5670 5.2347 6.0930 6.3031 6.6158 7.2891 7.4166 7.7391 8.2819 8.3797 8.8264 9.1098 10.0671 10.0707 11.0996 12.5166 13.2195 14.1898 15.0749 21.1665 22.1057 22.2768 23.0770 23.3432 23.7102 24.2097 24.5380 25.0217 25.1110 25.6660 25.9814 26.1784 26.7134 26.8814 27.1819 27.5446 27.9528 28.5056 29.1734 29.5872 30.1500 30.4034 30.8736 31.0365 31.1482 31.4192 31.6269 31.8933 32.2716 32.4540 32.7879 32.9497 33.0965 33.6641 33.7415 33.8479 34.6148 34.8157 35.2401 35.3630 35.5828 35.8937 36.5004 36.8068 37.5172 37.6821 38.1962 38.8022 40.2571 41.1093 42.5896 44.9647 46.2681 46.3755 46.9216 47.0388 47.3848 47.6794 47.7939 47.8856 47.9579 48.1127 48.1730 48.2789 48.3476 48.5628 48.5714 48.6809 48.7936 48.9849 49.1589 49.3829 49.4326 49.8007 50.3338 51.1795 51.2980 51.8027 52.5638 52.8747 53.1089 53.9146 54.2990 55.8520 56.9757 62.9702 65.0144 66.1330 66.2651 67.1135 67.9288 68.7811 68.9973 70.2679 71.0767 72.5977 72.9468 73.5156 73.7780 74.3779 75.0787 75.7391 78.2424 80.0637 83.8692 87.3104 88.9157 89.2850 270.8337 688.5634 688.6894 690.2118 694.0349 694.8767 697.2029 699.0686 890.1633 890.9805 898.4023 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 -0.914911 0.500402 0.499745 0.474185 -0.901567 0.460847 -0.820086 0.521816 0.465774 0.492718 -0.894322 0.475624 -0.865870 0.474238 0.473641 -0.902995 0.473514 0.473323 -0.880119 0.483911 0.480753 0.685016 -0.413987 -0.425264 -0.416387 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 8.9149 0.4996 0.5003 0.5258 8.9016 0.5392 8.8201 0.4782 0.5342 0.5073 8.8943 0.5244 8.8659 0.5258 0.5264 8.9030 0.5265 0.5267 8.8801 0.5161 0.5192 4.3150 9.4140 9.4253 9.4164 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 -0.9149 0.5004 0.4997 0.4742 -0.9016 0.4608 -0.8201 0.5218 0.4658 0.4927 -0.8943 0.4756 -0.8659 0.4742 0.4736 -0.9030 0.4735 0.4733 -0.8801 0.4839 0.4808 0.6850 -0.4140 -0.4253 -0.4164 1.6664 0.7784 0.7784 0.7612 1.6511 0.7773 1.8162 0.7490 0.8033 0.7751 1.6790 0.7948 1.6931 0.7594 0.7615 1.6658 0.7608 0.8021 1.7192 0.7789 0.7549 3.6864 0.9799 0.9778 0.9799 1.6664 0.7784 0.7784 0.7612 1.6511 0.7773 1.8162 0.7490 0.8033 0.7751 1.6790 0.7948 1.6931 0.7594 0.7615 1.6658 0.7608 0.8021 1.7192 0.7789 0.7549 3.6864 0.9799 0.9778 0.9799 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5539 0.5383 0.5044 0.2253 0.2387 0.7591 0.7654 0.6826 0.1698 0.2363 0.6161 0.8959 0.1214 0.1506 0.6593 0.1343 0.7605 0.7591 0.7608 0.6311 0.6720 0.7540 0.9429 0.8431 0.9436 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 12 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009801321 -857.947196374588 11.09036 -10.59783 0.49253 15.40624 -14.13890 1.26734 -3.20895 3.18990 -0.01905 1.35981 3.45637 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:.9514,1.334,1.1822;1.7227,.6655,1.2459;1.2002,2.026,.4564;2.5341,-1.1266,1.7455;.9277,1.1899,-2.6154;.0115,.9924,-2.3982;-1.0055,.1265,.2174;.131,.803,.8053;1.4182,.4192,-2.2709;-1.8054,.6203,.5126;2.8374,-.3934,1.1982;2.7168,-.7022,.2736;-3.181,1.513,1.0367;-3.1582,1.4687,1.9983;-3.9216,.9474,.7935;1.5013,2.9514,-.68;.8129,3.6254,-.692;1.3072,2.3695,-1.4585;2.1299,-1.0155,-1.3676;1.275,-1.4341,-1.1751;2.6187,-1.6594,-1.8909;-1.1634,-1.3133,.3109;-2.5099,-1.678,.2016;-.4502,-1.9258,-.7587;-.6404,-1.8212,1.5106; 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 796.8551472461 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 1.914e-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 0.010 sec Total time needed 0.023 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:.9514,1.334,1.1822;1.7227,.6655,1.2459;1.2002,2.026,.4564;2.5341,-1.1266,1.7455;.9277,1.1899,-2.6154;.0115,.9924,-2.3982;-1.0055,.1265,.2174;.131,.803,.8053;1.4182,.4192,-2.2709;-1.8054,.6203,.5126;2.8374,-.3934,1.1982;2.7168,-.7022,.2736;-3.181,1.513,1.0367;-3.1582,1.4687,1.9983;-3.9216,.9474,.7935;1.5013,2.9514,-.68;.8129,3.6254,-.692;1.3072,2.3695,-1.4585;2.1299,-1.0155,-1.3676;1.275,-1.4341,-1.1751;2.6187,-1.6594,-1.8909;-1.1634,-1.3133,.3109;-2.5099,-1.678,.2016;-.4502,-1.9258,-.7587;-.6404,-1.8212,1.5106; 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 1771 GEPOL Volume 1157.5133 GEPOL Surface-area 872.5197 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02111259 796.85514725 -1654.87625984 -2777.74988057 1122.87362073 -0.07950583 -1710.73466361 852.71355102 2.00622432 50.999949044396 50.999949044396 101.999898088793 -54.243114135161 -4.636349461812 -58.879463596972 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4848 -681.2467 -681.1699 -531.3152 -530.7631 -530.6124 -530.5813 -530.5032 -530.2978 -529.8871 -191.6877 -35.2732 -34.0192 -33.8894 -31.8044 -30.7947 -30.6117 -30.5948 -30.2923 -30.0428 -29.5622 -17.2273 -17.0038 -16.8644 -16.5502 -16.2702 -16.2338 -16.1841 -15.9698 -15.6056 -14.8912 -14.7819 -13.6308 -13.1357 -13.0440 -12.6879 -12.6231 -12.5870 -12.4817 -12.3225 -12.0814 -11.7710 -11.6597 -11.2180 -10.8634 -10.5939 -10.4685 -10.3689 -10.2932 -10.1376 -9.8777 2.9125 3.7250 4.1880 4.5679 5.2364 6.0933 6.3036 6.6163 7.2896 7.4181 7.7394 8.2826 8.3811 8.8271 9.1122 10.0673 10.0717 11.1002 12.5171 13.2200 14.1903 15.0753 21.1673 22.1060 22.2778 23.0779 23.3438 23.7109 24.2114 24.5393 25.0232 25.1121 25.6669 25.9821 26.1794 26.7152 26.8830 27.1826 27.5460 27.9539 28.5068 29.1748 29.5881 30.1507 30.4046 30.8748 31.0380 31.1493 31.4206 31.6276 31.8939 32.2739 32.4551 32.7890 32.9503 33.0984 33.6648 33.7424 33.8490 34.6157 34.8167 35.2407 35.3637 35.5836 35.8949 36.5008 36.8075 37.5179 37.6825 38.1970 38.8033 40.2573 41.1098 42.5902 44.9652 46.2686 46.3759 46.9221 47.0393 47.3873 47.6802 47.7950 47.8865 47.9610 48.1145 48.1745 48.2797 48.3483 48.5671 48.5740 48.6815 48.7948 48.9870 49.1607 49.3833 49.4335 49.8018 50.3343 51.1811 51.2983 51.8031 52.5653 52.8756 53.1097 53.9173 54.2997 55.8524 56.9760 62.9708 65.0149 66.1336 66.2656 67.1174 67.9298 68.7821 69.0000 70.2686 71.0775 72.5981 72.9480 73.5186 73.7786 74.3797 75.0814 75.7393 78.2430 80.0638 83.8695 87.3109 88.9161 89.2855 270.8347 688.5696 688.6932 690.2156 694.0402 694.8838 697.2044 699.0698 890.1628 890.9797 898.4021 -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 -0.914846 0.500403 0.499674 0.474166 -0.901157 0.460740 -0.820144 0.521792 0.465569 0.492749 -0.894296 0.475615 -0.865797 0.474228 0.473601 -0.902803 0.473421 0.473241 -0.880024 0.483851 0.480707 0.685052 -0.414092 -0.425328 -0.416321 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 8.9148 0.4996 0.5003 0.5258 8.9012 0.5393 8.8201 0.4782 0.5344 0.5073 8.8943 0.5244 8.8658 0.5258 0.5264 8.9028 0.5266 0.5268 8.8800 0.5161 0.5193 4.3149 9.4141 9.4253 9.4163 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 -0.9148 0.5004 0.4997 0.4742 -0.9012 0.4607 -0.8201 0.5218 0.4656 0.4927 -0.8943 0.4756 -0.8658 0.4742 0.4736 -0.9028 0.4734 0.4732 -0.8800 0.4839 0.4807 0.6851 -0.4141 -0.4253 -0.4163 1.6665 0.7784 0.7785 0.7612 1.6515 0.7774 1.8162 0.7490 0.8034 0.7750 1.6790 0.7948 1.6932 0.7594 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