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:.928,.255,1.7942;.7125,-.7126,2.0948;1.7042,.1981,1.0861;.4739,-2.555,1.5279;.0207,3.0387,-1.2005;-.3849,2.3644,-.6224;-1.0941,1.0146,.374;.1162,.5797,1.2829;-.29,2.8073,-2.0831;-1.7482,1.4469,.9364;.3929,-2.1272,2.4163;-.549,-2.1584,2.6211;2.6575,2.4192,-1.1663;2.9006,2.2857,-2.0899;1.7017,2.6623,-1.1917;2.7176,.1024,.0698;2.3687,-.5402,-.5605;2.7153,.9727,-.4215;.6452,-3.0682,-.0946;1.5757,-2.9287,-.3004;.1933,-2.3388,-.5406;-1.6846,-.0412,-.4576;-.6214,-.6637,-1.1498;-2.341,-.9941,.3244;-2.582,.4852,-1.389; 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 799.1530019896 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.000e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.174 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:.928,.255,1.7942;.7125,-.7126,2.0948;1.7042,.1981,1.0861;.4739,-2.555,1.5279;.0207,3.0387,-1.2005;-.3849,2.3644,-.6224;-1.0941,1.0146,.374;.1162,.5797,1.2829;-.29,2.8073,-2.0831;-1.7482,1.4469,.9364;.3929,-2.1272,2.4163;-.549,-2.1584,2.6211;2.6575,2.4192,-1.1663;2.9006,2.2857,-2.0899;1.7017,2.6623,-1.1917;2.7176,.1024,.0698;2.3687,-.5402,-.5605;2.7153,.9727,-.4215;.6452,-3.0682,-.0946;1.5757,-2.9287,-.3004;.1933,-2.3388,-.5406;-1.6846,-.0412,-.4576;-.6214,-.6637,-1.1498;-2.341,-.9941,.3244;-2.582,.4852,-1.389; 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 1767 GEPOL Volume 1153.5908 GEPOL Surface-area 866.5242 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02315978 799.15300199 -1657.17616177 -2780.81772888 1123.64156711 -0.08441825 -1710.73651392 852.71335414 2.00622695 51.000083096156 51.000083096156 102.000166192311 -54.242414807594 -4.636509386444 -58.878924194039 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 -681.5895 -681.3253 -681.3060 -531.4058 -530.5953 -530.5573 -530.5259 -530.4621 -530.2361 -530.1931 -191.8569 -35.4146 -34.1533 -34.0238 -31.9007 -30.7193 -30.5669 -30.3686 -30.2383 -29.9729 -29.8139 -17.2902 -17.1013 -17.0302 -16.2958 -16.2758 -16.1729 -16.0225 -15.9440 -15.7724 -15.0129 -14.9357 -13.6324 -13.1633 -13.0061 -12.7867 -12.6916 -12.5726 -12.5124 -12.2654 -12.1135 -11.8411 -11.8004 -11.3136 -11.0701 -10.5761 -10.4039 -10.3077 -10.2139 -10.0878 -10.0345 2.6795 3.7069 4.1370 4.7473 5.1243 5.8904 6.2707 6.9511 7.2819 7.7904 8.0713 8.4027 8.6436 9.0629 9.5454 9.8587 10.3528 10.9065 12.3422 13.2080 13.8511 15.1540 20.9843 21.2502 22.5668 22.7968 23.6949 23.9479 24.2933 24.4198 24.8095 25.2103 25.6933 26.1189 26.4302 26.6757 27.0048 27.0838 27.5374 28.1150 28.4751 28.7582 29.2167 29.6386 29.9986 30.9051 31.2156 31.4808 31.6511 31.8558 32.0132 32.2987 32.5404 32.6947 32.9377 33.0608 33.2949 33.9318 34.0946 34.5992 34.7383 35.1726 35.5297 35.6066 36.2847 36.6538 36.9598 37.5508 37.7640 37.9486 39.6842 39.8540 41.5256 41.8567 45.4074 46.3105 46.5604 46.8334 46.9939 47.6709 47.8389 47.8969 47.9381 48.1066 48.1251 48.2420 48.3103 48.5112 48.5701 48.6687 48.7490 48.8706 48.9642 49.2060 49.2509 49.3490 49.6319 50.2265 50.2967 51.2220 51.8820 52.1444 52.6440 53.3725 53.6736 54.2657 56.1344 56.4798 62.2689 65.9731 66.8025 67.1004 67.4898 68.0090 68.5674 68.8988 69.6308 70.6209 72.6978 73.4787 73.6151 73.9899 74.6262 75.0411 76.1445 78.2356 79.4967 84.2332 87.5655 89.0346 89.1048 270.5704 688.9254 689.4619 691.3426 694.8439 695.4084 696.0310 698.5905 890.3876 891.3534 899.1914 -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 -0.908986 0.503802 0.506095 0.474870 -0.908856 0.479826 -0.775128 0.519655 0.463224 0.488732 -0.899134 0.475144 -0.912370 0.463286 0.466033 -0.909268 0.472039 0.480257 -0.890611 0.473133 0.471561 0.698650 -0.418760 -0.408531 -0.404663 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 8.9090 0.4962 0.4939 0.5251 8.9089 0.5202 8.7751 0.4803 0.5368 0.5113 8.8991 0.5249 8.9124 0.5367 0.5340 8.9093 0.5280 0.5197 8.8906 0.5269 0.5284 4.3014 9.4188 9.4085 9.4047 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 -0.9090 0.5038 0.5061 0.4749 -0.9089 0.4798 -0.7751 0.5197 0.4632 0.4887 -0.8991 0.4751 -0.9124 0.4633 0.4660 -0.9093 0.4720 0.4803 -0.8906 0.4731 0.4716 0.6986 -0.4188 -0.4085 -0.4047 1.6792 0.7731 0.7666 0.7998 1.6425 0.7887 1.8911 0.7558 0.7701 0.7421 1.6739 0.7606 1.6385 0.7699 0.8092 1.6591 0.7671 0.7968 1.6654 0.7619 0.7897 3.6688 0.9849 0.9903 0.9934 1.6792 0.7731 0.7666 0.7998 1.6425 0.7887 1.8911 0.7558 0.7701 0.7421 1.6739 0.7606 1.6385 0.7699 0.8092 1.6591 0.7671 0.7968 1.6654 0.7619 0.7897 3.6688 0.9849 0.9903 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5317 0.5104 0.5630 0.2405 0.2563 0.6362 0.1627 0.6692 0.7702 0.1604 0.1152 0.1872 0.7345 0.8080 0.7577 0.7704 0.6480 0.1883 0.7535 0.6076 0.7612 0.7069 0.8652 0.9525 0.9621 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 14 5 6 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009976166 -857.949468567734 17.86750 -16.22725 1.64026 2.81974 -2.87804 -0.05831 4.57089 -4.83842 -0.26753 1.66295 4.22689 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:.9277,.2556,1.7954;.7113,-.7119,2.0953;1.7027,.1978,1.0868;.4727,-2.5544,1.5276;.0225,3.041,-1.1964;-.3834,2.3633,-.6231;-1.0941,1.0151,.3736;.1162,.5811,1.2845;-.2897,2.8176,-2.0792;-1.7488,1.4467,.9358;.3898,-2.1272,2.4162;-.5527,-2.1562,2.6182;2.6563,2.4189,-1.1696;2.8953,2.2775,-2.0913;1.701,2.6631,-1.1929;2.7157,.102,.0683;2.3709,-.5438,-.5602;2.7129,.9717,-.4244;.6464,-3.0674,-.0955;1.5775,-2.9269,-.2983;.1955,-2.3374,-.5413;-1.6818,-.0429,-.4573;-.6174,-.6634,-1.1488;-2.3363,-.9974,.3252;-2.5815,.4814,-1.3888; 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 799.2901918848 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.001e-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 0.013 sec Total time needed 0.025 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:.9277,.2556,1.7954;.7113,-.7119,2.0953;1.7027,.1978,1.0868;.4727,-2.5544,1.5276;.0225,3.041,-1.1964;-.3834,2.3633,-.6231;-1.0941,1.0151,.3736;.1162,.5811,1.2845;-.2897,2.8176,-2.0792;-1.7488,1.4467,.9358;.3898,-2.1272,2.4162;-.5527,-2.1562,2.6182;2.6563,2.4189,-1.1696;2.8953,2.2775,-2.0913;1.701,2.6631,-1.1929;2.7157,.102,.0683;2.3709,-.5438,-.5602;2.7129,.9717,-.4244;.6464,-3.0674,-.0955;1.5775,-2.9269,-.2983;.1955,-2.3374,-.5413;-1.6818,-.0429,-.4573;-.6174,-.6634,-1.1488;-2.3363,-.9974,.3252;-2.5815,.4814,-1.3888; 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 1768 GEPOL Volume 1153.5276 GEPOL Surface-area 866.4293 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02316443 799.29019188 -1657.31335631 -2781.08174852 1123.76839221 -0.08446609 -1710.74187758 852.71871316 2.00622063 51.000083574775 51.000083574775 102.000167149551 -54.243208238531 -4.636540663551 -58.879748902082 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 -681.5964 -681.3243 -681.3047 -531.4086 -530.5963 -530.5529 -530.5256 -530.4647 -530.2269 -530.1912 -191.8602 -35.4135 -34.1560 -34.0193 -31.9060 -30.7186 -30.5697 -30.3738 -30.2387 -29.9760 -29.8224 -17.2919 -17.1033 -17.0329 -16.3004 -16.2763 -16.1728 -16.0325 -15.9562 -15.7727 -15.0111 -14.9365 -13.6305 -13.1604 -13.0046 -12.7860 -12.6943 -12.5738 -12.5126 -12.2654 -12.1164 -11.8437 -11.7999 -11.3140 -11.0705 -10.5760 -10.4038 -10.3074 -10.2164 -10.0885 -10.0359 2.6800 3.7116 4.1366 4.7517 5.1343 5.8992 6.2716 6.9539 7.2823 7.7978 8.0665 8.4054 8.6427 9.0672 9.5536 9.8535 10.3461 10.9073 12.3390 13.2060 13.8417 15.1463 20.9835 21.2525 22.5791 22.8054 23.6992 23.9470 24.2913 24.4248 24.8079 25.2128 25.6974 26.1185 26.4330 26.6792 27.0134 27.0810 27.5375 28.1138 28.4782 28.7595 29.2133 29.6308 30.0006 30.9126 31.2193 31.4858 31.6481 31.8590 32.0177 32.2982 32.5445 32.6941 32.9356 33.0750 33.2979 33.9463 34.0950 34.6068 34.7411 35.1727 35.5414 35.6096 36.2891 36.6519 36.9571 37.5529 37.7634 37.9483 39.6876 39.8474 41.5219 41.8578 45.4038 46.3094 46.5483 46.8250 46.9933 47.6720 47.8373 47.8988 47.9432 48.1061 48.1227 48.2409 48.3075 48.5101 48.5634 48.6668 48.7426 48.8693 48.9621 49.2000 49.2402 49.3491 49.6263 50.2179 50.2925 51.2190 51.8780 52.1393 52.6414 53.3794 53.6745 54.2642 56.1417 56.4772 62.2630 65.9736 66.8009 67.0983 67.5273 68.0081 68.5665 68.9203 69.6866 70.6157 72.6949 73.4867 73.6046 74.0204 74.6128 75.0820 76.1388 78.2088 79.4730 84.2284 87.5535 89.0171 89.1048 270.5578 688.9368 689.4701 691.3491 694.8600 695.4050 696.0303 698.5800 890.3840 891.3422 899.1832 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 -0.908544 0.503818 0.506163 0.474785 -0.908898 0.479976 -0.775175 0.519645 0.463160 0.488753 -0.899092 0.475122 -0.912573 0.463202 0.466153 -0.909488 0.472027 0.480216 -0.890746 0.473118 0.471613 0.699300 -0.418524 -0.408872 -0.405139 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 8.9085 0.4962 0.4938 0.5252 8.9089 0.5200 8.7752 0.4804 0.5368 0.5112 8.8991 0.5249 8.9126 0.5368 0.5338 8.9095 0.5280 0.5198 8.8907 0.5269 0.5284 4.3007 9.4185 9.4089 9.4051 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 -0.9085 0.5038 0.5062 0.4748 -0.9089 0.4800 -0.7752 0.5196 0.4632 0.4888 -0.8991 0.4751 -0.9126 0.4632 0.4662 -0.9095 0.4720 0.4802 -0.8907 0.4731 0.4716 0.6993 -0.4185 -0.4089 -0.4051 1.6799 0.7731 0.7666 0.7999 1.6425 0.7886 1.8910 0.7558 0.7701 0.7421 1.6739 0.7606 1.6382 0.7699 0.8092 1.6586 0.7671 0.7969 1.6653 0.7619 0.7897 3.6680 0.9853 0.9899 0.9929 1.6799 0.7731 0.7666 0.7999 1.6425 0.7886 1.8910 0.7558 0.7701 0.7421 1.6739 0.7606 1.6382 0.7699 0.8092 1.6586 0.7671 0.7969 1.6653 0.7619 0.7897 3.6680 0.9853 0.9899 0.9929 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5319 0.5109 0.5632 0.2404 0.2558 0.6363 0.1627 0.6690 0.7703 0.1607 0.1153 0.1871 0.7344 0.8080 0.7577 0.7704 0.6478 0.1883 0.7535 0.6076 0.7612 0.7067 0.8653 0.9519 0.9615 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 14 5 6 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009980919 -857.949463202154 17.84172 -16.20812 1.63359 2.83616 -2.89185 -0.05569 4.56604 -4.83283 -0.26679 1.65617 4.20965 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:.9273,.2571,1.7977;.7099,-.71,2.097;1.6997,.1979,1.088;.4708,-2.5538,1.5291;.0253,3.0492,-1.1864;-.3805,2.3676,-.6178;-1.0937,1.015,.3719;.116,.5829,1.2874;-.2897,2.8355,-2.0698;-1.7497,1.446,.9331;.3837,-2.1264,2.417;-.56,-2.1524,2.6137;2.6518,2.4133,-1.1773;2.8854,2.2631,-2.0979;1.6976,2.6614,-1.1962;2.712,.0979,.0653;2.3691,-.5502,-.561;2.7111,.9678,-.4268;.6519,-3.0642,-.0955;1.5835,-2.9224,-.2954;.2014,-2.3341,-.5419;-1.6766,-.046,-.4585;-.6101,-.6629,-1.1488;-2.3286,-1.0039,.3233;-2.5792,.4757,-1.3903; 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 799.5354940518 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.007e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 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:.9273,.2571,1.7977;.7099,-.71,2.097;1.6997,.1979,1.088;.4708,-2.5538,1.5291;.0253,3.0492,-1.1864;-.3805,2.3676,-.6178;-1.0937,1.015,.3719;.116,.5829,1.2874;-.2897,2.8355,-2.0698;-1.7497,1.446,.9331;.3837,-2.1264,2.417;-.56,-2.1524,2.6137;2.6518,2.4133,-1.1773;2.8854,2.2631,-2.0979;1.6976,2.6614,-1.1962;2.712,.0979,.0653;2.3691,-.5502,-.561;2.7111,.9678,-.4268;.6519,-3.0642,-.0955;1.5835,-2.9224,-.2954;.2014,-2.3341,-.5419;-1.6766,-.046,-.4585;-.6101,-.6629,-1.1488;-2.3286,-1.0039,.3233;-2.5792,.4757,-1.3903; 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 1766 GEPOL Volume 1153.5581 GEPOL Surface-area 866.4025 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02320330 799.53549405 -1657.55869735 -2781.56000746 1124.00131011 -0.08448773 -1710.74350128 852.72029799 2.00621881 51.000081531430 51.000081531430 102.000163062860 -54.243509347099 -4.636516973920 -58.880026321019 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 -681.6047 -681.3223 -681.2996 -531.4273 -530.5962 -530.5453 -530.5233 -530.4650 -530.2280 -530.1795 -191.8647 -35.4114 -34.1592 -34.0109 -31.9223 -30.7150 -30.5690 -30.3775 -30.2374 -29.9779 -29.8231 -17.2948 -17.1105 -17.0409 -16.3086 -16.2768 -16.1714 -16.0407 -15.9646 -15.7738 -15.0078 -14.9367 -13.6282 -13.1556 -13.0026 -12.7844 -12.6977 -12.5757 -12.5118 -12.2626 -12.1159 -11.8464 -11.7983 -11.3132 -11.0703 -10.5769 -10.4048 -10.3050 -10.2162 -10.0876 -10.0341 2.6803 3.7150 4.1349 4.7559 5.1449 5.9118 6.2734 6.9575 7.2825 7.8014 8.0598 8.4061 8.6422 9.0720 9.5652 9.8418 10.3336 10.8933 12.3378 13.2035 13.8295 15.1339 20.9824 21.2569 22.5932 22.8160 23.7055 23.9504 24.2869 24.4287 24.8038 25.2129 25.7035 26.1069 26.4361 26.6797 27.0169 27.0761 27.5456 28.1089 28.4854 28.7631 29.2111 29.6250 30.0067 30.9176 31.2238 31.4989 31.6391 31.8632 32.0268 32.2998 32.5436 32.6943 32.9333 33.0885 33.3006 33.9683 34.0953 34.6165 34.7443 35.1753 35.5689 35.6218 36.2970 36.6500 36.9500 37.5575 37.7643 37.9523 39.6900 39.8475 41.5155 41.8459 45.3925 46.3126 46.5306 46.8117 46.9858 47.6799 47.8348 47.9015 47.9508 48.1071 48.1235 48.2429 48.3101 48.5103 48.5572 48.6687 48.7401 48.8624 48.9595 49.1932 49.2296 49.3491 49.6151 50.1956 50.2907 51.2243 51.8713 52.1305 52.6358 53.3922 53.6717 54.2628 56.1216 56.4728 62.2636 65.9714 66.7982 67.0986 67.5452 67.9961 68.5585 68.9211 69.7322 70.6086 72.6872 73.4908 73.5888 74.0387 74.5896 75.1230 76.1699 78.1580 79.4228 84.2282 87.5299 88.9895 89.1114 270.5436 688.9467 689.4746 691.3513 694.8729 695.3878 696.0248 698.5515 890.3808 891.3221 899.1624 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 -0.907700 0.503882 0.506209 0.474692 -0.908753 0.480010 -0.774956 0.519678 0.463267 0.488753 -0.899027 0.475075 -0.912904 0.463058 0.466172 -0.909923 0.471946 0.480123 -0.890998 0.473099 0.471703 0.700034 -0.418002 -0.409483 -0.405958 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 8.9077 0.4961 0.4938 0.5253 8.9088 0.5200 8.7750 0.4803 0.5367 0.5112 8.8990 0.5249 8.9129 0.5369 0.5338 8.9099 0.5281 0.5199 8.8910 0.5269 0.5283 4.3000 9.4180 9.4095 9.4060 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 -0.9077 0.5039 0.5062 0.4747 -0.9088 0.4800 -0.7750 0.5197 0.4633 0.4888 -0.8990 0.4751 -0.9129 0.4631 0.4662 -0.9099 0.4719 0.4801 -0.8910 0.4731 0.4717 0.7000 -0.4180 -0.4095 -0.4060 1.6812 0.7732 0.7669 0.8000 1.6429 0.7886 1.8914 0.7559 0.7700 0.7421 1.6741 0.7607 1.6377 0.7700 0.8092 1.6579 0.7674 0.7971 1.6649 0.7620 0.7896 3.6670 0.9862 0.9891 0.9918 1.6812 0.7732 0.7669 0.8000 1.6429 0.7886 1.8914 0.7559 0.7700 0.7421 1.6741 0.7607 1.6377 0.7700 0.8092 1.6579 0.7674 0.7971 1.6649 0.7620 0.7896 3.6670 0.9862 0.9891 0.9918 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5322 0.5118 0.5635 0.2402 0.2551 0.6367 0.1624 0.6691 0.7702 0.1613 0.1153 0.1869 0.7344 0.8086 0.7576 0.7705 0.6472 0.1882 0.7533 0.6078 0.7612 0.7064 0.8658 0.9509 0.9605 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 14 5 6 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009989999 -857.949479595780 17.79216 -16.17306 1.61909 2.86884 -2.91424 -0.04540 4.57689 -4.83744 -0.26055 1.64055 4.16995 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:.9273,.2571,1.7977;.7099,-.71,2.097;1.6997,.1979,1.088;.4708,-2.5538,1.5291;.0253,3.0492,-1.1864;-.3805,2.3676,-.6178;-1.0937,1.015,.3719;.116,.5829,1.2874;-.2897,2.8355,-2.0698;-1.7497,1.446,.9331;.3837,-2.1264,2.417;-.56,-2.1524,2.6137;2.6518,2.4133,-1.1773;2.8854,2.2631,-2.0979;1.6976,2.6614,-1.1962;2.712,.0979,.0653;2.3691,-.5502,-.561;2.7111,.9678,-.4268;.6519,-3.0642,-.0955;1.5835,-2.9224,-.2954;.2014,-2.3341,-.5419;-1.6766,-.046,-.4585;-.6101,-.6629,-1.1488;-2.3286,-1.0039,.3233;-2.5792,.4757,-1.3903; 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 799.5354940518 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.007e-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 0.012 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:.9273,.2571,1.7977;.7099,-.71,2.097;1.6997,.1979,1.088;.4708,-2.5538,1.5291;.0253,3.0492,-1.1864;-.3805,2.3676,-.6178;-1.0937,1.015,.3719;.116,.5829,1.2874;-.2897,2.8355,-2.0698;-1.7497,1.446,.9331;.3837,-2.1264,2.417;-.56,-2.1524,2.6137;2.6518,2.4133,-1.1773;2.8854,2.2631,-2.0979;1.6976,2.6614,-1.1962;2.712,.0979,.0653;2.3691,-.5502,-.561;2.7111,.9678,-.4268;.6519,-3.0642,-.0955;1.5835,-2.9224,-.2954;.2014,-2.3341,-.5419;-1.6766,-.046,-.4585;-.6101,-.6629,-1.1488;-2.3286,-1.0039,.3233;-2.5792,.4757,-1.3903; 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 1766 GEPOL Volume 1153.5581 GEPOL Surface-area 866.4025 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02318048 799.53549405 -1657.55867453 -2781.55881147 1124.00013693 -0.08448889 -1710.74191940 852.71873892 2.00622062 51.000081534251 51.000081534251 102.000163068503 -54.243466576844 -4.636515814835 -58.879982391679 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 -681.6023 -681.3237 -681.3022 -531.4200 -530.5957 -530.5426 -530.5230 -530.4662 -530.2266 -530.1764 -191.8659 -35.4116 -34.1592 -34.0116 -31.9204 -30.7145 -30.5675 -30.3771 -30.2371 -29.9775 -29.8218 -17.2950 -17.1095 -17.0395 -16.3072 -16.2766 -16.1712 -16.0402 -15.9637 -15.7741 -15.0081 -14.9367 -13.6279 -13.1549 -13.0024 -12.7840 -12.6970 -12.5756 -12.5111 -12.2622 -12.1149 -11.8462 -11.7985 -11.3135 -11.0706 -10.5760 -10.4037 -10.3049 -10.2159 -10.0871 -10.0329 2.6806 3.7153 4.1351 4.7561 5.1455 5.9122 6.2735 6.9578 7.2824 7.8017 8.0598 8.4066 8.6424 9.0720 9.5661 9.8424 10.3346 10.8933 12.3373 13.2032 13.8290 15.1333 20.9827 21.2573 22.5942 22.8167 23.7059 23.9506 24.2870 24.4293 24.8042 25.2137 25.7039 26.1076 26.4361 26.6802 27.0177 27.0765 27.5462 28.1091 28.4857 28.7633 29.2115 29.6255 30.0068 30.9179 31.2242 31.4994 31.6393 31.8633 32.0269 32.3003 32.5441 32.6946 32.9332 33.0893 33.3011 33.9682 34.0959 34.6165 34.7448 35.1754 35.5692 35.6220 36.2976 36.6500 36.9503 37.5578 37.7643 37.9526 39.6900 39.8474 41.5157 41.8461 45.3924 46.3124 46.5308 46.8124 46.9867 47.6805 47.8350 47.9017 47.9519 48.1075 48.1248 48.2438 48.3107 48.5106 48.5578 48.6693 48.7410 48.8627 48.9599 49.1930 49.2295 49.3502 49.6158 50.1958 50.2913 51.2250 51.8713 52.1307 52.6361 53.3926 53.6725 54.2633 56.1214 56.4726 62.2630 65.9711 66.7979 67.0984 67.5456 67.9962 68.5588 68.9217 69.7335 70.6083 72.6870 73.4911 73.5890 74.0390 74.5900 75.1238 76.1715 78.1588 79.4239 84.2276 87.5295 88.9888 89.1112 270.5426 688.9489 689.4756 691.3524 694.8742 695.3874 696.0271 698.5564 890.3817 891.3204 899.1620 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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