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:1.0094,1.2476,1.0046;1.6025,.4538,1.3817;1.1968,1.3101,-.0043;1.7328,-1.3892,1.8203;-.8023,2.5838,-2.3718;-.9239,2.3154,-3.2894;-1.4184,.4463,1.1269;.035,.9648,1.0865;-1.4514,2.0578,-1.8827;-2.0212,1.0433,1.5816;2.3792,-.6452,1.8343;2.9983,-.8211,1.0897;.4183,-2.5297,1.6474;.0001,-2.1736,.8548;-.1924,-2.2991,2.3556;1.3965,1.3119,-1.509;1.208,.3924,-1.741;.6212,1.8169,-1.8669;3.9844,-.9865,-.3489;4.7763,-.4585,-.2051;3.4797,-.4844,-.9997;-1.9972,-.1746,-.05;-3.0375,-1.051,.2718;-2.5219,.7963,-.9463;-.9761,-.888,-.6982; 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 786.3233456490 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 1.955e-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 0.023 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:1.0094,1.2476,1.0046;1.6025,.4538,1.3817;1.1968,1.3101,-.0043;1.7328,-1.3892,1.8203;-.8023,2.5838,-2.3718;-.9239,2.3154,-3.2894;-1.4184,.4463,1.1269;.035,.9648,1.0865;-1.4514,2.0578,-1.8827;-2.0212,1.0433,1.5816;2.3792,-.6452,1.8343;2.9983,-.8211,1.0897;.4183,-2.5297,1.6474;.0001,-2.1736,.8548;-.1924,-2.2991,2.3556;1.3965,1.3119,-1.509;1.208,.3924,-1.741;.6212,1.8169,-1.8669;3.9844,-.9865,-.3489;4.7763,-.4585,-.2051;3.4797,-.4844,-.9997;-1.9972,-.1746,-.05;-3.0375,-1.051,.2718;-2.5219,.7963,-.9463;-.9761,-.888,-.6982; 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 1159.8982 GEPOL Surface-area 870.2696 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01859992 786.32334565 -1644.34194556 -2755.76289973 1111.42095417 -0.08018162 -1710.72392977 852.70532986 2.00623107 51.000075953709 51.000075953709 102.000151907418 -54.240041369254 -4.633095567175 -58.873136936429 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 -681.5278 -681.4863 -681.2570 -531.2926 -530.5736 -530.5506 -530.5483 -530.4889 -530.3285 -530.1556 -191.8075 -35.3872 -34.1420 -34.0036 -31.7873 -30.6962 -30.6156 -30.5005 -30.1804 -30.0438 -29.8362 -17.2276 -17.0322 -16.9343 -16.2969 -16.2654 -16.1709 -16.1430 -16.0737 -15.6638 -15.0116 -14.8791 -13.5772 -13.1484 -12.9935 -12.8057 -12.6274 -12.5710 -12.4941 -12.3351 -12.1678 -11.8120 -11.7687 -11.3149 -11.0039 -10.5101 -10.3672 -10.3293 -10.2778 -10.2551 -10.0124 2.7464 3.6940 3.9746 4.7783 5.0218 5.9956 6.1011 6.5576 6.7933 7.3911 7.5605 8.3666 8.6532 9.2350 9.5759 9.9169 10.3638 10.9993 12.7113 13.1762 13.8737 15.2814 20.9498 21.4804 22.4161 23.0554 23.3374 23.5399 23.9469 24.5841 25.0855 25.6955 25.8650 25.9866 26.1697 26.6362 26.7634 27.1354 27.3455 27.7018 28.1411 28.5180 28.7141 29.3915 30.1895 30.6000 30.7185 30.8993 31.3813 31.5581 31.5925 32.0138 32.3279 32.4380 33.0738 33.1056 33.3966 33.9042 34.2850 34.4386 35.2195 35.2613 35.6986 36.0390 36.5957 36.6801 37.2889 37.5992 37.8050 38.4058 39.6516 40.8917 42.1351 42.4327 44.9215 46.1891 46.7352 46.8945 47.1091 47.6124 47.7710 47.8359 47.9387 48.0644 48.2180 48.2407 48.3362 48.4177 48.4553 48.6163 48.6826 48.9573 49.0303 49.2759 49.3371 49.4340 49.7273 49.8870 50.0965 51.1794 51.7522 52.0236 52.7414 53.0163 54.1011 54.5445 55.0798 56.8064 62.7282 64.9828 65.3635 66.4184 66.4946 67.1179 67.7840 68.6040 70.6813 71.0718 72.5356 72.6185 73.1007 73.8080 74.7015 75.1834 75.4930 78.6375 79.6008 84.0941 87.6180 89.1295 89.1446 270.7499 687.8536 689.3854 690.4559 692.7141 695.9697 696.2812 698.7514 890.3646 891.0044 898.8278 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 -0.914998 0.501737 0.501532 0.469583 -0.892641 0.470144 -0.771950 0.519521 0.473147 0.482018 -0.935811 0.469343 -0.879104 0.471974 0.471185 -0.903999 0.470811 0.475330 -0.869152 0.473203 0.470763 0.693863 -0.406173 -0.421637 -0.418690 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 8.9150 0.4983 0.4985 0.5304 8.8926 0.5299 8.7720 0.4805 0.5269 0.5180 8.9358 0.5307 8.8791 0.5280 0.5288 8.9040 0.5292 0.5247 8.8692 0.5268 0.5292 4.3061 9.4062 9.4216 9.4187 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 -0.9150 0.5017 0.5015 0.4696 -0.8926 0.4701 -0.7720 0.5195 0.4731 0.4820 -0.9358 0.4693 -0.8791 0.4720 0.4712 -0.9040 0.4708 0.4753 -0.8692 0.4732 0.4708 0.6939 -0.4062 -0.4216 -0.4187 1.6672 0.7726 0.7759 0.8047 1.6637 0.7639 1.8697 0.7553 0.7903 0.7479 1.6346 0.8050 1.6756 0.7806 0.7633 1.6672 0.7671 0.8000 1.6843 0.7604 0.7669 3.6740 0.9908 0.9874 0.9758 1.6672 0.7726 0.7759 0.8047 1.6637 0.7639 1.8697 0.7553 0.7903 0.7479 1.6346 0.8050 1.6756 0.7806 0.7633 1.6672 0.7671 0.8000 1.6843 0.7604 0.7669 3.6740 0.9908 0.9874 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4955 0.5456 0.5542 0.2755 0.2290 0.6523 0.1519 0.7656 0.6993 0.1676 0.1945 0.7388 0.8938 0.6538 0.1507 0.7292 0.7626 0.7539 0.6322 0.7621 0.7569 0.9607 0.8628 0.8792 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009643601 -857.946885633868 20.97952 -18.64452 2.33500 3.67128 -2.66897 1.00231 1.71521 -2.41781 -0.70260 2.63638 6.70114 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:1.01,1.251,1.0077;1.6034,.457,1.3836;1.1962,1.3123,-.0012;1.7302,-1.3863,1.8205;-.8054,2.5816,-2.3693;-.9241,2.318,-3.2879;-1.4174,.4485,1.1268;.0359,.9668,1.0888;-1.4562,2.0533,-1.8849;-2.0209,1.0465,1.5798;2.3787,-.6443,1.8327;2.9943,-.8219,1.0846;.4175,-2.529,1.6435;.0011,-2.1728,.8502;-.1939,-2.2971,2.3506;1.3969,1.3178,-1.5062;1.2283,.3988,-1.7473;.6172,1.8111,-1.868;3.9813,-.9922,-.3494;4.7711,-.4622,-.2008;3.48,-.4888,-.9998;-1.9961,-.176,-.0479;-3.0339,-1.0534,.2788;-2.5233,.7909,-.9468;-.975,-.8899,-.6964; 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 786.4235368344 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 1.956e-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:1.01,1.251,1.0077;1.6034,.457,1.3836;1.1962,1.3123,-.0012;1.7302,-1.3863,1.8205;-.8054,2.5816,-2.3693;-.9241,2.318,-3.2879;-1.4174,.4485,1.1268;.0359,.9668,1.0888;-1.4562,2.0533,-1.8849;-2.0209,1.0465,1.5798;2.3787,-.6443,1.8327;2.9943,-.8219,1.0846;.4175,-2.529,1.6435;.0011,-2.1728,.8502;-.1939,-2.2971,2.3506;1.3969,1.3178,-1.5062;1.2283,.3988,-1.7473;.6172,1.8111,-1.868;3.9813,-.9922,-.3494;4.7711,-.4622,-.2008;3.48,-.4888,-.9998;-1.9961,-.176,-.0479;-3.0339,-1.0534,.2788;-2.5233,.7909,-.9468;-.975,-.8899,-.6964; 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 1159.4291 GEPOL Surface-area 870.3634 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01859521 786.42353683 -1644.44213205 -2755.96776803 1111.52563598 -0.08053214 -1710.73328819 852.71469297 2.00622002 51.000076141759 51.000076141759 102.000152283517 -54.241367091524 -4.633216611939 -58.874583703463 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 -681.5288 -681.4849 -681.2551 -531.3025 -530.5745 -530.5469 -530.5337 -530.4853 -530.3232 -530.1561 -191.8070 -35.3861 -34.1400 -34.0033 -31.7926 -30.7013 -30.6228 -30.5071 -30.1869 -30.0428 -29.8366 -17.2278 -17.0314 -16.9367 -16.3013 -16.2729 -16.1640 -16.1431 -16.0818 -15.6641 -15.0112 -14.8778 -13.5832 -13.1501 -12.9911 -12.8062 -12.6276 -12.5732 -12.4943 -12.3357 -12.1744 -11.8106 -11.7682 -11.3146 -11.0051 -10.5088 -10.3675 -10.3320 -10.2800 -10.2533 -10.0117 2.7483 3.6946 3.9780 4.7794 5.0278 6.0022 6.0990 6.5619 6.8130 7.4157 7.5616 8.3699 8.6753 9.2413 9.5736 9.9153 10.3672 10.9895 12.7165 13.1786 13.8626 15.2756 20.9482 21.4928 22.4092 23.0614 23.3381 23.5539 23.9557 24.5841 25.0943 25.6991 25.8732 25.9855 26.1744 26.6512 26.7767 27.1404 27.3539 27.7056 28.1414 28.5103 28.7162 29.4007 30.1966 30.6010 30.7302 30.9279 31.4124 31.5619 31.5951 32.0171 32.3367 32.4380 33.0721 33.1037 33.3805 33.8923 34.2745 34.4381 35.2111 35.2607 35.6962 36.0319 36.5969 36.6374 37.2819 37.5710 37.7883 38.3770 39.6623 40.9022 42.1638 42.4324 44.9214 46.1929 46.7333 46.8955 47.1037 47.6007 47.7645 47.8470 47.9340 48.0639 48.2130 48.2397 48.3362 48.4142 48.4556 48.6159 48.6892 48.9593 49.0306 49.2792 49.3387 49.4341 49.7221 49.8891 50.0898 51.1780 51.7490 52.0281 52.7494 53.0192 54.0948 54.5544 55.0971 56.8104 62.7352 65.0043 65.3764 66.4258 66.4807 67.1833 67.7930 68.6932 70.6877 71.0786 72.5574 72.6294 73.1001 73.8150 74.7062 75.1996 75.5275 78.6506 79.6084 84.0945 87.6135 89.1245 89.1416 270.7527 687.8740 689.3818 690.4785 692.7356 695.9920 696.3091 698.7498 890.3683 890.9984 898.8175 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 -0.914939 0.501723 0.501687 0.469442 -0.892663 0.470083 -0.771742 0.519479 0.473194 0.482112 -0.935951 0.469352 -0.879291 0.471918 0.471179 -0.904270 0.470973 0.475379 -0.868955 0.473315 0.470966 0.693664 -0.406226 -0.421477 -0.418953 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 0.4983 0.4983 0.5306 8.8927 0.5299 8.7717 0.4805 0.5268 0.5179 8.9360 0.5306 8.8793 0.5281 0.5288 8.9043 0.5290 0.5246 8.8690 0.5267 0.5290 4.3063 9.4062 9.4215 9.4190 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 0.5017 0.5017 0.4694 -0.8927 0.4701 -0.7717 0.5195 0.4732 0.4821 -0.9360 0.4694 -0.8793 0.4719 0.4712 -0.9043 0.4710 0.4754 -0.8690 0.4733 0.4710 0.6937 -0.4062 -0.4215 -0.4190 1.6675 0.7726 0.7758 0.8049 1.6636 0.7639 1.8699 0.7553 0.7903 0.7478 1.6344 0.8050 1.6754 0.7809 0.7633 1.6663 0.7666 0.8001 1.6848 0.7603 0.7666 3.6743 0.9907 0.9876 0.9755 1.6675 0.7726 0.7758 0.8049 1.6636 0.7639 1.8699 0.7553 0.7903 0.7478 1.6344 0.8050 1.6754 0.7809 0.7633 1.6663 0.7666 0.8001 1.6848 0.7603 0.7666 3.6743 0.9907 0.9876 0.9755 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.4955 0.5460 0.5543 0.2756 0.2284 0.6524 0.1519 0.7656 0.6993 0.1677 0.1946 0.7387 0.8941 0.6533 0.1512 0.7288 0.7626 0.7542 0.6322 0.7621 0.7569 0.9605 0.8630 0.8790 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009643223 -857.946908014327 20.97659 -18.63119 2.34540 3.69290 -2.68570 1.00720 1.68373 -2.40477 -0.72104 2.65241 6.74189 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:1.0115,1.2596,1.0116;1.6025,.4635,1.3869;1.1989,1.3185,.0029;1.7261,-1.3833,1.8122;-.8116,2.5725,-2.3684;-.929,2.31,-3.2868;-1.414,.4519,1.1277;.0368,.9752,1.0888;-1.4628,2.0437,-1.8849;-2.0192,1.0518,1.5767;2.3746,-.6417,1.8305;2.9917,-.817,1.0816;.4139,-2.527,1.6326;-.0001,-2.1697,.8385;-.1982,-2.2932,2.3384;1.4053,1.3316,-1.5023;1.254,.4153,-1.7573;.6201,1.819,-1.8573;3.9709,-1.0049,-.3463;4.7595,-.4736,-.1954;3.4757,-.5029,-1.0008;-1.9921,-.1811,-.0425;-3.0245,-1.0619,.2923;-2.5237,.7785,-.9463;-.9699,-.8951,-.6905; 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 786.7643835836 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 1.955e-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 0.023 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:1.0115,1.2596,1.0116;1.6025,.4635,1.3869;1.1989,1.3185,.0029;1.7261,-1.3833,1.8122;-.8116,2.5725,-2.3684;-.929,2.31,-3.2868;-1.414,.4519,1.1277;.0368,.9752,1.0888;-1.4628,2.0437,-1.8849;-2.0192,1.0518,1.5767;2.3746,-.6417,1.8305;2.9917,-.817,1.0816;.4139,-2.527,1.6326;-.0001,-2.1697,.8385;-.1982,-2.2932,2.3384;1.4053,1.3316,-1.5023;1.254,.4153,-1.7573;.6201,1.819,-1.8573;3.9709,-1.0049,-.3463;4.7595,-.4736,-.1954;3.4757,-.5029,-1.0008;-1.9921,-.1811,-.0425;-3.0245,-1.0619,.2923;-2.5237,.7785,-.9463;-.9699,-.8951,-.6905; 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 1158.4103 GEPOL Surface-area 869.8561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01872933 786.76438358 -1644.78311292 -2756.64746722 1111.86435430 -0.08082982 -1710.73845132 852.71972199 2.00621424 51.000070706362 51.000070706362 102.000141412724 -54.242197009587 -4.633359359566 -58.875556369153 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 -681.5332 -681.4866 -681.2570 -531.3047 -530.5808 -530.5406 -530.5200 -530.4744 -530.3191 -530.1601 -191.8103 -35.3879 -34.1407 -34.0063 -31.7952 -30.7054 -30.6259 -30.5116 -30.1901 -30.0402 -29.8383 -17.2297 -17.0261 -16.9339 -16.3076 -16.2797 -16.1538 -16.1391 -16.0911 -15.6644 -15.0143 -14.8782 -13.5914 -13.1574 -12.9930 -12.8097 -12.6301 -12.5766 -12.4957 -12.3301 -12.1816 -11.8095 -11.7694 -11.3172 -11.0080 -10.5066 -10.3667 -10.3322 -10.2763 -10.2501 -10.0139 2.7509 3.6992 3.9810 4.7816 5.0361 6.0149 6.0973 6.5708 6.8306 7.4529 7.5612 8.3815 8.6840 9.2564 9.5747 9.9151 10.3697 10.9884 12.7206 13.1836 13.8429 15.2665 20.9462 21.5042 22.3884 23.0722 23.3404 23.5738 23.9613 24.5833 25.1017 25.7040 25.8785 25.9761 26.1779 26.6626 26.7921 27.1538 27.3499 27.7146 28.1534 28.5288 28.7276 29.4192 30.2062 30.6068 30.7653 30.9712 31.4421 31.5647 31.6041 32.0298 32.3470 32.4475 33.0638 33.1010 33.3588 33.8808 34.2546 34.4419 35.1963 35.2538 35.6881 36.0250 36.5749 36.6242 37.2672 37.5285 37.7772 38.3446 39.6878 40.8991 42.2224 42.4302 44.9207 46.1912 46.7210 46.8980 47.1010 47.5883 47.7554 47.8582 47.9355 48.0642 48.2047 48.2395 48.3363 48.4118 48.4585 48.6078 48.6908 48.9597 49.0282 49.2737 49.3395 49.4346 49.7246 49.9060 50.1221 51.1745 51.7450 52.0426 52.7690 53.0241 54.1020 54.5651 55.1156 56.8133 62.7411 65.0242 65.4128 66.4275 66.4680 67.1935 67.8039 68.7618 70.7071 71.0984 72.5715 72.6409 73.1062 73.8374 74.7082 75.2655 75.5499 78.6238 79.6305 84.0965 87.6119 89.1001 89.1460 270.7492 687.9082 689.3848 690.5347 692.7433 695.9979 696.3454 698.7578 890.3691 890.9872 898.8052 -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 -0.914774 0.501716 0.501600 0.469171 -0.892906 0.469923 -0.771417 0.519417 0.473118 0.482277 -0.936637 0.469476 -0.879892 0.471980 0.471070 -0.904348 0.471393 0.475422 -0.868426 0.473477 0.471465 0.693706 -0.406286 -0.421217 -0.419309 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 0.4983 0.4984 0.5308 8.8929 0.5301 8.7714 0.4806 0.5269 0.5177 8.9366 0.5305 8.8799 0.5280 0.5289 8.9043 0.5286 0.5246 8.8684 0.5265 0.5285 4.3063 9.4063 9.4212 9.4193 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 0.5017 0.5016 0.4692 -0.8929 0.4699 -0.7714 0.5194 0.4731 0.4823 -0.9366 0.4695 -0.8799 0.4720 0.4711 -0.9043 0.4714 0.4754 -0.8684 0.4735 0.4715 0.6937 -0.4063 -0.4212 -0.4193 1.6679 0.7726 0.7758 0.8051 1.6630 0.7640 1.8704 0.7553 0.7903 0.7477 1.6334 0.8049 1.6747 0.7814 0.7635 1.6659 0.7659 0.8001 1.6863 0.7601 0.7659 3.6744 0.9906 0.9881 0.9754 1.6679 0.7726 0.7758 0.8051 1.6630 0.7640 1.8704 0.7553 0.7903 0.7477 1.6334 0.8049 1.6747 0.7814 0.7635 1.6659 0.7659 0.8001 1.6863 0.7601 0.7659 3.6744 0.9906 0.9881 0.9754 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4955 0.5465 0.5543 0.2757 0.2279 0.6527 0.1519 0.7658 0.6993 0.1668 0.1947 0.7386 0.8946 0.6517 0.1527 0.7274 0.7627 0.7543 0.6330 0.7619 0.7567 0.9604 0.8633 0.8778 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009648501 -857.946981768038 20.94784 -18.59116 2.35668 3.76167 -2.73366 1.02802 1.61767 -2.37069 -0.75302 2.67914 6.80983 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:1.0173,1.2942,1.0276;1.6031,.4899,1.3957;1.2072,1.3517,.0203;1.7027,-1.3653,1.7942;-.8431,2.5393,-2.3608;-.9502,2.2818,-3.2804;-1.4007,.468,1.1314;.0415,1.006,1.0934;-1.4904,1.9995,-1.8839;-2.0134,1.0747,1.5628;2.359,-.6314,1.8201;2.9699,-.8124,1.0627;.3978,-2.5173,1.5886;-.0058,-2.1554,.7907;-.2196,-2.2789,2.2882;1.4385,1.4005,-1.4846;1.3842,.4854,-1.7941;.6239,1.8406,-1.8324;3.9302,-1.0567,-.3351;4.7141,-.5205,-.1737;3.4574,-.5614,-1.0093;-1.9739,-.2029,-.0196;-2.9826,-1.1,.3468;-2.5267,.725,-.9436;-.9443,-.9147,-.6632; 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 787.9416431623 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 1.952e-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 0.025 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:1.0173,1.2942,1.0276;1.6031,.4899,1.3957;1.2072,1.3517,.0203;1.7027,-1.3653,1.7942;-.8431,2.5393,-2.3608;-.9502,2.2818,-3.2804;-1.4007,.468,1.1314;.0415,1.006,1.0934;-1.4904,1.9995,-1.8839;-2.0134,1.0747,1.5628;2.359,-.6314,1.8201;2.9699,-.8124,1.0627;.3978,-2.5173,1.5886;-.0058,-2.1554,.7907;-.2196,-2.2789,2.2882;1.4385,1.4005,-1.4846;1.3842,.4854,-1.7941;.6239,1.8406,-1.8324;3.9302,-1.0567,-.3351;4.7141,-.5205,-.1737;3.4574,-.5614,-1.0093;-1.9739,-.2029,-.0196;-2.9826,-1.1,.3468;-2.5267,.725,-.9436;-.9443,-.9147,-.6632; 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 1155.2130 GEPOL Surface-area 867.6819 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01911325 787.94164316 -1645.96075641 -2759.03206705 1113.07131064 -0.08256869 -1710.72406651 852.70495326 2.00623212 51.000054091274 51.000054091274 102.000108182548 -54.240659102296 -4.633584590549 -58.874243692845 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 -681.5552 -681.5141 -681.2590 -531.3000 -530.6242 -530.5218 -530.4989 -530.4580 -530.2849 -530.1825 -191.8376 -35.3982 -34.1567 -34.0154 -31.7923 -30.7222 -30.6052 -30.5103 -30.1653 -30.0254 -29.8377 -17.2427 -17.0071 -16.9208 -16.3088 -16.2816 -16.1410 -16.1150 -16.0761 -15.6635 -15.0275 -14.8838 -13.6151 -13.1847 -12.9782 -12.8335 -12.6240 -12.5813 -12.5056 -12.3087 -12.2075 -11.8074 -11.7801 -11.3324 -11.0203 -10.4932 -10.3589 -10.3284 -10.2703 -10.2324 -10.0233 2.7260 3.6994 3.9807 4.7914 5.0254 6.0357 6.1089 6.6008 6.8862 7.5478 7.6210 8.4095 8.6968 9.3191 9.5666 9.9238 10.3730 10.9746 12.7198 13.1895 13.7462 15.2092 20.9312 21.5567 22.3268 23.1289 23.3415 23.6550 23.9788 24.5760 25.1402 25.6785 25.8434 25.9608 26.1744 26.6666 26.8329 27.1822 27.3496 27.7281 28.1801 28.5442 28.7856 29.4768 30.2365 30.6040 30.9265 31.1356 31.5490 31.5962 31.6521 32.0874 32.3858 32.5091 33.0248 33.0852 33.2711 33.7837 34.1411 34.4462 35.1132 35.2258 35.6473 35.8871 36.3616 36.6542 37.1715 37.3316 37.7454 38.2543 39.7833 40.8957 42.3443 42.5359 44.8971 46.1400 46.6665 46.9054 47.0915 47.5376 47.7195 47.9370 47.9527 48.0783 48.2143 48.2361 48.3393 48.4095 48.4733 48.5826 48.7070 48.9673 49.0227 49.2168 49.3495 49.4651 49.6859 49.9788 50.2541 51.1616 51.7324 52.0897 52.8328 53.0109 54.1296 54.6088 55.2180 56.8140 62.7147 65.0502 65.5511 66.3361 66.5281 67.2483 67.8390 68.7823 70.7360 71.1607 72.5467 72.7503 73.1310 73.8621 74.7093 75.3308 75.5306 78.5478 79.6920 84.0747 87.5693 88.9871 89.1539 270.7041 688.0383 689.3562 690.7755 692.7616 696.0251 696.4948 698.7880 890.3451 890.9387 898.7340 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 -0.914188 0.501532 0.501177 0.468008 -0.894097 0.469443 -0.771034 0.519197 0.473202 0.483006 -0.938493 0.469945 -0.883076 0.472458 0.470738 -0.905134 0.473210 0.475359 -0.867190 0.474383 0.473687 0.695463 -0.406662 -0.420680 -0.420253 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 8.9142 0.4985 0.4988 0.5320 8.8941 0.5306 8.7710 0.4808 0.5268 0.5170 8.9385 0.5301 8.8831 0.5275 0.5293 8.9051 0.5268 0.5246 8.8672 0.5256 0.5263 4.3045 9.4067 9.4207 9.4203 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 -0.9142 0.5015 0.5012 0.4680 -0.8941 0.4694 -0.7710 0.5192 0.4732 0.4830 -0.9385 0.4699 -0.8831 0.4725 0.4707 -0.9051 0.4732 0.4754 -0.8672 0.4744 0.4737 0.6955 -0.4067 -0.4207 -0.4203 1.6693 0.7727 0.7762 0.8063 1.6605 0.7645 1.8711 0.7551 0.7902 0.7470 1.6309 0.8043 1.6714 0.7838 0.7638 1.6630 0.7634 0.8002 1.6906 0.7590 0.7632 3.6723 0.9903 0.9891 0.9761 1.6693 0.7727 0.7762 0.8063 1.6605 0.7645 1.8711 0.7551 0.7902 0.7470 1.6309 0.8043 1.6714 0.7838 0.7638 1.6630 0.7634 0.8002 1.6906 0.7590 0.7632 3.6723 0.9903 0.9891 0.9761 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4951 0.5483 0.5544 0.2764 0.2263 0.6538 0.1521 0.7662 0.6988 0.1641 0.1948 0.7379 0.8957 0.6462 0.1579 0.7207 0.7628 0.7543 0.6350 0.7611 0.7557 0.9598 0.8636 0.8724 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009664109 -857.947014971828 20.81561 -18.41286 2.40275 4.02565 -2.94930 1.07635 1.33115 -2.22647 -0.89532 2.78089 7.06846 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:1.0158,1.285,1.0213;1.6027,.482,1.3908;1.2066,1.347,.0141;1.7061,-1.369,1.8025;-.8355,2.5492,-2.3621;-.945,2.2874,-3.2813;-1.4036,.4635,1.1305;.0403,.9986,1.091;-1.4801,2.0095,-1.8817;-2.0151,1.0672,1.5662;2.3617,-.6341,1.8233;2.973,-.817,1.0688;.4004,-2.5195,1.601;-.0055,-2.1571,.8045;-.2166,-2.2847,2.3021;1.429,1.3857,-1.4903;1.3413,.4705,-1.7725;.6239,1.8371,-1.8453;3.9419,-1.0421,-.3375;4.7288,-.5089,-.1832;3.4619,-.5495,-1.0105;-1.9759,-.1985,-.026;-2.99,-1.0925,.3298;-2.5243,.7376,-.9438;-.9458,-.9078,-.6698; 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 787.8603540298 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 1.948e-02 Time for diagonalization 0.016 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 0.028 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:1.0158,1.285,1.0213;1.6027,.482,1.3908;1.2066,1.347,.0141;1.7061,-1.369,1.8025;-.8355,2.5492,-2.3621;-.945,2.2874,-3.2813;-1.4036,.4635,1.1305;.0403,.9986,1.091;-1.4801,2.0095,-1.8817;-2.0151,1.0672,1.5662;2.3617,-.6341,1.8233;2.973,-.817,1.0688;.4004,-2.5195,1.601;-.0055,-2.1571,.8045;-.2166,-2.2847,2.3021;1.429,1.3857,-1.4903;1.3413,.4705,-1.7725;.6239,1.8371,-1.8453;3.9419,-1.0421,-.3375;4.7288,-.5089,-.1832;3.4619,-.5495,-1.0105;-1.9759,-.1985,-.026;-2.99,-1.0925,.3298;-2.5243,.7376,-.9438;-.9458,-.9078,-.6698; 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 1764 GEPOL Volume 1155.7500 GEPOL Surface-area 867.9804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01914250 787.86035403 -1645.87949653 -2758.84520910 1112.96571256 -0.08192870 -1710.73986946 852.72072696 2.00621354 51.000050551401 51.000050551401 102.000101102802 -54.242577502634 -4.633681228421 -58.876258731055 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 -681.5488 -681.5096 -681.2621 -531.2976 -530.6118 -530.5270 -530.4941 -530.4659 -530.2963 -530.1718 -191.8263 -35.4000 -34.1558 -34.0173 -31.7916 -30.7129 -30.6225 -30.5098 -30.1871 -30.0320 -29.8407 -17.2411 -17.0148 -16.9278 -16.3119 -16.2884 -16.1423 -16.1217 -16.0964 -15.6658 -15.0269 -14.8865 -13.6073 -13.1768 -12.9886 -12.8283 -12.6286 -12.5799 -12.5034 -12.3222 -12.1951 -11.8093 -11.7804 -11.3300 -11.0150 -10.4997 -10.3634 -10.3302 -10.2727 -10.2382 -10.0202 2.7401 3.7045 3.9790 4.7927 5.0422 6.0400 6.0992 6.5939 6.8756 7.5540 7.5845 8.4168 8.6902 9.3038 9.5758 9.9304 10.3789 10.9912 12.7216 13.1945 13.7900 15.2366 20.9394 21.5234 22.3542 23.1057 23.3393 23.6202 23.9771 24.5815 25.1220 25.6867 25.8706 25.9618 26.1714 26.6807 26.8233 27.1711 27.3519 27.7205 28.1774 28.5542 28.7750 29.4522 30.2231 30.6160 30.8729 31.0843 31.5257 31.5799 31.6365 32.0565 32.3782 32.4879 33.0419 33.0917 33.3008 33.8288 34.1775 34.4459 35.1392 35.2333 35.6555 35.9574 36.4211 36.6453 37.2074 37.3947 37.7557 38.2780 39.7685 40.8947 42.3412 42.5034 44.9163 46.1592 46.6829 46.9090 47.0957 47.5603 47.7335 47.9116 47.9391 48.0667 48.2012 48.2373 48.3380 48.4083 48.4682 48.5893 48.7073 48.9639 49.0272 49.2434 49.3532 49.4477 49.7108 49.9663 50.2119 51.1710 51.7374 52.0796 52.8186 53.0119 54.1247 54.5984 55.2050 56.8161 62.7274 65.0263 65.5332 66.3721 66.5204 67.2630 67.8491 68.8637 70.7427 71.1481 72.5385 72.7221 73.1383 73.8669 74.7237 75.4321 75.4687 78.5982 79.6865 84.0968 87.6099 89.0420 89.1500 270.7303 687.9962 689.3827 690.7185 692.7636 696.0312 696.4493 698.7813 890.3587 890.9659 898.7758 -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 -0.914631 0.501598 0.501296 0.468423 -0.893847 0.469629 -0.771223 0.519324 0.473252 0.482725 -0.937823 0.469888 -0.882312 0.472424 0.470790 -0.904672 0.472499 0.475182 -0.867757 0.474145 0.473159 0.694635 -0.406145 -0.420656 -0.419901 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 8.9146 0.4984 0.4987 0.5316 8.8938 0.5304 8.7712 0.4807 0.5267 0.5173 8.9378 0.5301 8.8823 0.5276 0.5292 8.9047 0.5275 0.5248 8.8678 0.5259 0.5268 4.3054 9.4061 9.4207 9.4199 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 -0.9146 0.5016 0.5013 0.4684 -0.8938 0.4696 -0.7712 0.5193 0.4733 0.4827 -0.9378 0.4699 -0.8823 0.4724 0.4708 -0.9047 0.4725 0.4752 -0.8678 0.4741 0.4732 0.6946 -0.4061 -0.4207 -0.4199 1.6684 0.7725 0.7762 0.8060 1.6612 0.7643 1.8707 0.7552 0.7903 0.7473 1.6319 0.8045 1.6723 0.7832 0.7637 1.6643 0.7642 0.8005 1.6889 0.7593 0.7638 3.6733 0.9909 0.9890 0.9761 1.6684 0.7725 0.7762 0.8060 1.6612 0.7643 1.8707 0.7552 0.7903 0.7473 1.6319 0.8045 1.6723 0.7832 0.7637 1.6643 0.7642 0.8005 1.6889 0.7593 0.7638 3.6733 0.9909 0.9890 0.9761 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4948 0.5476 0.5543 0.2764 0.2271 0.6533 0.1522 0.7661 0.6988 0.1652 0.1947 0.7382 0.8953 0.6480 0.1561 0.7222 0.7628 0.7544 0.6347 0.7612 0.7560 0.9606 0.8636 0.8735 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009665690 -857.947101270694 20.82021 -18.44007 2.38014 3.95622 -2.90431 1.05191 1.41268 -2.26688 -0.85420 2.73884 6.96157 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:1.0171,1.2932,1.024;1.6015,.4863,1.3905;1.2109,1.3624,.018;1.6967,-1.3656,1.7989;-.846,2.542,-2.3607;-.9525,2.2755,-3.2793;-1.3997,.4674,1.1324;.0414,1.0076,1.0917;-1.4835,1.9959,-1.8782;-2.0148,1.0713,1.5622;2.3545,-.6325,1.8219;2.966,-.8175,1.0682;.3919,-2.5163,1.5928;-.0097,-2.1487,.7961;-.2278,-2.2835,2.2921;1.4351,1.4122,-1.4853;1.3715,.4964,-1.7731;.6221,1.8463,-1.8445;3.9321,-1.0557,-.3348;4.7207,-.5235,-.1857;3.4557,-.5726,-1.0184;-1.9656,-.206,-.0209;-2.9719,-1.107,.3386;-2.521,.7212,-.9432;-.9287,-.9094,-.6611; 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 788.4407876291 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 1.942e-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:1.0171,1.2932,1.024;1.6015,.4863,1.3905;1.2109,1.3624,.018;1.6967,-1.3656,1.7989;-.846,2.542,-2.3607;-.9525,2.2755,-3.2793;-1.3997,.4674,1.1324;.0414,1.0076,1.0917;-1.4835,1.9959,-1.8782;-2.0148,1.0713,1.5622;2.3545,-.6325,1.8219;2.966,-.8175,1.0682;.3919,-2.5163,1.5928;-.0097,-2.1487,.7961;-.2278,-2.2835,2.2921;1.4351,1.4122,-1.4853;1.3715,.4964,-1.7731;.6221,1.8463,-1.8445;3.9321,-1.0557,-.3348;4.7207,-.5235,-.1857;3.4557,-.5726,-1.0184;-1.9656,-.206,-.0209;-2.9719,-1.107,.3386;-2.521,.7212,-.9432;-.9287,-.9094,-.6611; 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 1154.9149 GEPOL Surface-area 866.8963 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01935437 788.44078763 -1646.46014200 -2760.01227245 1113.55213044 -0.08222596 -1710.74146434 852.72210996 2.00621216 51.000048785254 51.000048785254 102.000097570508 -54.242669980177 -4.633838026733 -58.876508006910 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 -681.5550 -681.5205 -681.2713 -531.2928 -530.6152 -530.5174 -530.5124 -530.4622 -530.2993 -530.1714 -191.8343 -35.4094 -34.1660 -34.0265 -31.7864 -30.7111 -30.6196 -30.5032 -30.1861 -30.0327 -29.8414 -17.2472 -17.0142 -16.9314 -16.3107 -16.2893 -16.1409 -16.1235 -16.0953 -15.6668 -15.0344 -14.8939 -13.6110 -13.1822 -12.9901 -12.8382 -12.6270 -12.5774 -12.5061 -12.3256 -12.1942 -11.8104 -11.7875 -11.3379 -11.0159 -10.4996 -10.3648 -10.3268 -10.2724 -10.2382 -10.0225 2.7331 3.7062 3.9759 4.7996 5.0416 6.0363 6.1129 6.6028 6.8893 7.5521 7.6341 8.4349 8.6909 9.3171 9.5855 9.9399 10.3902 11.0026 12.7155 13.2001 13.7811 15.2317 20.9352 21.5180 22.3557 23.1200 23.3362 23.6241 23.9750 24.5832 25.1222 25.6731 25.8538 25.9582 26.1616 26.6873 26.8198 27.1703 27.3563 27.7135 28.1854 28.5643 28.7993 29.4503 30.2198 30.6226 30.9062 31.1127 31.5516 31.5914 31.6580 32.0637 32.3906 32.5097 33.0352 33.0841 33.2811 33.8121 34.1385 34.4500 35.1074 35.2246 35.6368 35.9180 36.3873 36.6584 37.1852 37.3590 37.7566 38.2704 39.8016 40.8841 42.3550 42.5525 44.9153 46.1449 46.6665 46.9154 47.0952 47.5610 47.7296 47.9228 47.9397 48.0654 48.2018 48.2368 48.3408 48.4082 48.4710 48.5839 48.7142 48.9718 49.0322 49.2367 49.3632 49.4536 49.7179 49.9907 50.2496 51.1711 51.7426 52.0947 52.8369 53.0098 54.1371 54.6134 55.2450 56.8182 62.7129 65.0225 65.5866 66.3437 66.5684 67.2973 67.8773 68.8755 70.7546 71.1544 72.5221 72.7611 73.1636 73.8713 74.7401 75.3866 75.4976 78.6189 79.7156 84.1031 87.6231 89.0370 89.1452 270.7228 688.0255 689.3847 690.7992 692.7738 696.0572 696.4634 698.7871 890.3560 890.9706 898.7807 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 -0.914962 0.501639 0.501377 0.468338 -0.893989 0.469524 -0.771416 0.519375 0.473418 0.482808 -0.938000 0.470110 -0.883307 0.472782 0.470663 -0.905522 0.472977 0.475207 -0.867816 0.474271 0.473655 0.694973 -0.405770 -0.420402 -0.419934 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 8.9150 0.4984 0.4986 0.5317 8.8940 0.5305 8.7714 0.4806 0.5266 0.5172 8.9380 0.5299 8.8833 0.5272 0.5293 8.9055 0.5270 0.5248 8.8678 0.5257 0.5263 4.3050 9.4058 9.4204 9.4199 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 -0.9150 0.5016 0.5014 0.4683 -0.8940 0.4695 -0.7714 0.5194 0.4734 0.4828 -0.9380 0.4701 -0.8833 0.4728 0.4707 -0.9055 0.4730 0.4752 -0.8678 0.4743 0.4737 0.6950 -0.4058 -0.4204 -0.4199 1.6680 0.7723 0.7761 0.8061 1.6611 0.7644 1.8705 0.7551 0.7902 0.7472 1.6316 0.8042 1.6713 0.7838 0.7639 1.6629 0.7636 0.8005 1.6890 0.7592 0.7632 3.6730 0.9915 0.9894 0.9768 1.6680 0.7723 0.7761 0.8061 1.6611 0.7644 1.8705 0.7551 0.7902 0.7472 1.6316 0.8042 1.6713 0.7838 0.7639 1.6629 0.7636 0.8005 1.6890 0.7592 0.7632 3.6730 0.9915 0.9894 0.9768 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4943 0.5476 0.5542 0.2767 0.2269 0.6532 0.1525 0.7662 0.6982 0.1653 0.1947 0.7381 0.8952 0.6475 0.1564 0.7197 0.7629 0.7541 0.6346 0.7611 0.7558 0.9611 0.8636 0.8715 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009675044 -857.947135048953 20.73257 -18.35016 2.38242 4.02438 -2.97706 1.04732 1.34469 -2.23932 -0.89463 2.75193 6.99486 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:1.0189,1.3135,1.0313;1.6014,.4973,1.3852;1.2151,1.41,.0276;1.6699,-1.3544,1.8018;-.8708,2.5241,-2.3611;-.9721,2.2412,-3.2765;-1.3904,.4716,1.1397;.0443,1.0261,1.0983;-1.4895,1.9641,-1.8698;-2.0161,1.0756,1.5535;2.3368,-.6285,1.8166;2.9432,-.8287,1.0633;.3691,-2.5054,1.5796;-.0242,-2.1256,.7837;-.2584,-2.2828,2.2754;1.4469,1.4862,-1.471;1.4394,.5673,-1.7698;.6158,1.8786,-1.8419;3.912,-1.0932,-.3355;4.7039,-.5606,-.2058;3.4319,-.6349,-1.0349;-1.9332,-.226,-.0113;-2.922,-1.1451,.347;-2.501,.6812,-.945;-.8748,-.9119,-.6379; 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 790.0314636684 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 1.928e-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:1.0189,1.3135,1.0313;1.6014,.4973,1.3852;1.2151,1.41,.0276;1.6699,-1.3544,1.8018;-.8708,2.5241,-2.3611;-.9721,2.2412,-3.2765;-1.3904,.4716,1.1397;.0443,1.0261,1.0983;-1.4895,1.9641,-1.8698;-2.0161,1.0756,1.5535;2.3368,-.6285,1.8166;2.9432,-.8287,1.0633;.3691,-2.5054,1.5796;-.0242,-2.1256,.7837;-.2584,-2.2828,2.2754;1.4469,1.4862,-1.471;1.4394,.5673,-1.7698;.6158,1.8786,-1.8419;3.912,-1.0932,-.3355;4.7039,-.5606,-.2058;3.4319,-.6349,-1.0349;-1.9332,-.226,-.0113;-2.922,-1.1451,.347;-2.501,.6812,-.945;-.8748,-.9119,-.6379; 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 1153.5066 GEPOL Surface-area 864.8578 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01991216 790.03146367 -1648.05137582 -2763.19785726 1115.14648144 -0.08257503 -1710.72494134 852.70502919 2.00623297 51.000060212155 51.000060212155 102.000120424310 -54.240831392933 -4.634150904818 -58.874982297751 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 -681.5782 -681.5760 -681.2916 -531.2648 -530.6064 -530.5022 -530.4884 -530.4568 -530.3148 -530.1796 -191.8611 -35.4420 -34.2043 -34.0536 -31.7616 -30.6967 -30.5952 -30.4858 -30.1585 -30.0348 -29.8402 -17.2679 -17.0157 -16.9327 -16.3057 -16.2737 -16.1450 -16.1191 -16.0928 -15.6667 -15.0576 -14.9189 -13.6091 -13.1896 -12.9929 -12.8618 -12.6266 -12.5685 -12.5130 -12.3281 -12.1918 -11.8156 -11.8087 -11.3623 -11.0209 -10.4871 -10.3504 -10.3194 -10.2657 -10.2369 -10.0313 2.7116 3.7102 3.9721 4.8146 5.0312 6.0122 6.1648 6.6270 6.9131 7.5471 7.7515 8.4846 8.7009 9.3346 9.6164 9.9557 10.4250 11.0231 12.6877 13.2047 13.7592 15.2146 20.9270 21.5173 22.3842 23.1518 23.3257 23.6211 23.9507 24.5839 25.1042 25.6186 25.7968 25.9581 26.1416 26.6863 26.7972 27.1580 27.3797 27.6866 28.1931 28.5873 28.8709 29.4294 30.1906 30.6331 30.9585 31.1895 31.5722 31.6520 31.7440 32.0864 32.4148 32.5763 33.0022 33.0809 33.2316 33.7945 34.0500 34.4761 35.0234 35.2148 35.5949 35.8375 36.3376 36.6964 37.1423 37.2856 37.7742 38.2821 39.8721 40.8289 42.3596 42.6530 44.8945 46.1026 46.6316 46.9373 47.1010 47.5662 47.7258 47.9330 47.9628 48.0598 48.2259 48.2408 48.3529 48.4056 48.4813 48.5847 48.7372 48.9974 49.0437 49.2307 49.3906 49.4838 49.7481 50.0354 50.3400 51.1663 51.7723 52.1344 52.8604 53.0206 54.1615 54.6367 55.3653 56.8215 62.6660 65.0211 65.7095 66.2547 66.7296 67.3720 67.9541 68.8319 70.7552 71.1280 72.5002 72.9165 73.2351 73.8796 74.8051 75.2508 75.4997 78.6553 79.7766 84.1134 87.6452 89.0380 89.1130 270.6965 688.0965 689.4248 691.0158 692.8073 696.1347 696.4591 698.8047 890.3261 890.9972 898.7809 -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 -0.915900 0.501815 0.501394 0.468520 -0.894522 0.469310 -0.772328 0.519414 0.474001 0.483100 -0.937915 0.470314 -0.886557 0.474323 0.470304 -0.905840 0.473158 0.474879 -0.868074 0.474314 0.474488 0.696178 -0.404352 -0.419429 -0.420594 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 8.9159 0.4982 0.4986 0.5315 8.8945 0.5307 8.7723 0.4806 0.5260 0.5169 8.9379 0.5297 8.8866 0.5257 0.5297 8.9058 0.5268 0.5251 8.8681 0.5257 0.5255 4.3038 9.4044 9.4194 9.4206 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 -0.9159 0.5018 0.5014 0.4685 -0.8945 0.4693 -0.7723 0.5194 0.4740 0.4831 -0.9379 0.4703 -0.8866 0.4743 0.4703 -0.9058 0.4732 0.4749 -0.8681 0.4743 0.4745 0.6962 -0.4044 -0.4194 -0.4206 1.6666 0.7715 0.7763 0.8062 1.6608 0.7646 1.8694 0.7549 0.7901 0.7471 1.6316 0.8040 1.6684 0.7847 0.7644 1.6620 0.7634 0.8008 1.6886 0.7593 0.7620 3.6716 0.9937 0.9911 0.9779 1.6666 0.7715 0.7763 0.8062 1.6608 0.7646 1.8694 0.7549 0.7901 0.7471 1.6316 0.8040 1.6684 0.7847 0.7644 1.6620 0.7634 0.8008 1.6886 0.7593 0.7620 3.6716 0.9937 0.9911 0.9779 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4930 0.5467 0.5546 0.2772 0.2280 0.6524 0.1533 0.7664 0.6962 0.1662 0.1943 0.7378 0.8949 0.6477 0.1561 0.7123 0.7632 0.7543 0.6340 0.7609 0.7557 0.9629 0.8635 0.8647 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009700154 -857.947125549897 20.42412 -18.08193 2.34219 4.19410 -3.16022 1.03388 1.22611 -2.19346 -0.96735 2.73688 6.95661 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:1.0188,1.3134,1.0316;1.5998,.4964,1.3861;1.2162,1.4117,.0281;1.6698,-1.3543,1.8041;-.8714,2.5249,-2.3621;-.9697,2.2404,-3.2773;-1.3913,.4686,1.1397;.0441,1.0263,1.0976;-1.4886,1.9628,-1.8715;-2.0174,1.0726,1.5523;2.3369,-.6285,1.816;2.9429,-.8299,1.0635;.3693,-2.506,1.5898;-.021,-2.129,.7911;-.2616,-2.2826,2.2823;1.4447,1.4951,-1.4695;1.4357,.5763,-1.7653;.6136,1.886,-1.8403;3.9113,-1.0966,-.3407;4.704,-.5646,-.2146;3.4275,-.6386,-1.0369;-1.9309,-.2266,-.0138;-2.9206,-1.1462,.3394;-2.4955,.6804,-.9492;-.8706,-.9121,-.6378; 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 789.9990991292 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 1.929e-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 0.016 sec Total time needed 0.029 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:1.0188,1.3134,1.0316;1.5998,.4964,1.3861;1.2162,1.4117,.0281;1.6698,-1.3543,1.8041;-.8714,2.5249,-2.3621;-.9697,2.2404,-3.2773;-1.3913,.4686,1.1397;.0441,1.0263,1.0976;-1.4886,1.9628,-1.8715;-2.0174,1.0726,1.5523;2.3369,-.6285,1.816;2.9429,-.8299,1.0635;.3693,-2.506,1.5898;-.021,-2.129,.7911;-.2616,-2.2826,2.2823;1.4447,1.4951,-1.4695;1.4357,.5763,-1.7653;.6136,1.886,-1.8403;3.9113,-1.0966,-.3407;4.704,-.5646,-.2146;3.4275,-.6386,-1.0369;-1.9309,-.2266,-.0138;-2.9206,-1.1462,.3394;-2.4955,.6804,-.9492;-.8706,-.9121,-.6378; 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 1769 GEPOL Volume 1153.5237 GEPOL Surface-area 864.8604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01989713 789.99909913 -1648.01899626 -2763.12789683 1115.10890057 -0.08259425 -1710.73863020 852.71873306 2.00621678 51.000060281568 51.000060281568 102.000120563136 -54.242250774145 -4.634245065252 -58.876495839398 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 -681.5810 -681.5570 -681.2924 -531.2714 -530.6067 -530.5205 -530.5017 -530.4594 -530.3154 -530.1768 -191.8559 -35.4420 -34.1999 -34.0542 -31.7650 -30.7004 -30.6061 -30.4877 -30.1696 -30.0382 -29.8434 -17.2666 -17.0164 -16.9386 -16.3108 -16.2843 -16.1500 -16.1224 -16.1035 -15.6673 -15.0580 -14.9164 -13.6082 -13.1865 -13.0002 -12.8610 -12.6278 -12.5723 -12.5102 -12.3336 -12.1913 -11.8138 -11.8038 -11.3592 -11.0234 -10.4932 -10.3584 -10.3211 -10.2685 -10.2393 -10.0320 2.7123 3.7085 3.9746 4.8145 5.0333 6.0099 6.1627 6.6288 6.9159 7.5508 7.7529 8.4885 8.7091 9.3315 9.6185 9.9527 10.4324 11.0247 12.6921 13.2066 13.7666 15.2245 20.9254 21.5106 22.3919 23.1537 23.3256 23.6117 23.9496 24.5877 25.1006 25.6244 25.7944 25.9590 26.1387 26.6879 26.7913 27.1544 27.3753 27.6785 28.1911 28.5949 28.8685 29.4239 30.1864 30.6376 30.9419 31.1733 31.5776 31.6463 31.7520 32.0767 32.4224 32.5723 32.9990 33.0762 33.2249 33.7987 34.0484 34.4858 35.0229 35.2228 35.5921 35.8488 36.3482 36.6960 37.1477 37.2977 37.7781 38.3024 39.8855 40.8108 42.3614 42.6422 44.8870 46.1265 46.6486 46.9365 47.0984 47.5644 47.7274 47.9292 47.9495 48.0575 48.2159 48.2392 48.3515 48.4031 48.4816 48.5781 48.7428 48.9985 49.0521 49.2533 49.3878 49.4830 49.7530 50.0376 50.3292 51.1534 51.7641 52.1231 52.8583 53.0222 54.1653 54.6382 55.3594 56.8268 62.6906 65.0320 65.6970 66.2630 66.7101 67.3977 67.9657 68.8624 70.7539 71.1258 72.5186 72.8954 73.2419 73.8835 74.8296 75.3197 75.4810 78.6462 79.7736 84.1223 87.6441 89.0550 89.1303 270.7120 688.0844 689.4264 690.9963 692.8160 696.1448 696.4444 698.7965 890.3405 891.0050 898.7870 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 -0.915982 0.501949 0.501613 0.468633 -0.894640 0.469339 -0.772048 0.519423 0.474145 0.483012 -0.937530 0.470186 -0.886165 0.474223 0.470353 -0.906838 0.473397 0.475227 -0.868427 0.474274 0.474416 0.695340 -0.404189 -0.419190 -0.420521 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 8.9160 0.4981 0.4984 0.5314 8.8946 0.5307 8.7720 0.4806 0.5259 0.5170 8.9375 0.5298 8.8862 0.5258 0.5296 8.9068 0.5266 0.5248 8.8684 0.5257 0.5256 4.3047 9.4042 9.4192 9.4205 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 -0.9160 0.5019 0.5016 0.4686 -0.8946 0.4693 -0.7720 0.5194 0.4741 0.4830 -0.9375 0.4702 -0.8862 0.4742 0.4704 -0.9068 0.4734 0.4752 -0.8684 0.4743 0.4744 0.6953 -0.4042 -0.4192 -0.4205 1.6665 0.7713 0.7760 0.8061 1.6609 0.7646 1.8698 0.7550 0.7900 0.7472 1.6320 0.8042 1.6689 0.7846 0.7644 1.6608 0.7632 0.8006 1.6879 0.7593 0.7620 3.6726 0.9938 0.9915 0.9777 1.6665 0.7713 0.7760 0.8061 1.6609 0.7646 1.8698 0.7550 0.7900 0.7472 1.6320 0.8042 1.6689 0.7846 0.7644 1.6608 0.7632 0.8006 1.6879 0.7593 0.7620 3.6726 0.9938 0.9915 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 0.4929 0.5464 0.5549 0.2771 0.2280 0.6521 0.1535 0.7664 0.6957 0.1668 0.1940 0.7379 0.8954 0.6486 0.1554 0.7128 0.7632 0.7540 0.6333 0.7610 0.7558 0.9631 0.8634 0.8652 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009697497 -857.947134317448 20.39541 -18.06256 2.33284 4.19678 -3.16733 1.02945 1.25528 -2.21460 -0.95932 2.72438 6.92482 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:1.0188,1.3134,1.0316;1.5998,.4964,1.3861;1.2162,1.4117,.0281;1.6698,-1.3543,1.8041;-.8714,2.5249,-2.3621;-.9697,2.2404,-3.2773;-1.3913,.4686,1.1397;.0441,1.0263,1.0976;-1.4886,1.9628,-1.8715;-2.0174,1.0726,1.5523;2.3369,-.6285,1.816;2.9429,-.8299,1.0635;.3693,-2.506,1.5898;-.021,-2.129,.7911;-.2616,-2.2826,2.2823;1.4447,1.4951,-1.4695;1.4357,.5763,-1.7653;.6136,1.886,-1.8403;3.9113,-1.0966,-.3407;4.704,-.5646,-.2146;3.4275,-.6386,-1.0369;-1.9309,-.2266,-.0138;-2.9206,-1.1462,.3394;-2.4955,.6804,-.9492;-.8706,-.9121,-.6378; 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 789.9990991292 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 1.929e-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 0.028 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:1.0188,1.3134,1.0316;1.5998,.4964,1.3861;1.2162,1.4117,.0281;1.6698,-1.3543,1.8041;-.8714,2.5249,-2.3621;-.9697,2.2404,-3.2773;-1.3913,.4686,1.1397;.0441,1.0263,1.0976;-1.4886,1.9628,-1.8715;-2.0174,1.0726,1.5523;2.3369,-.6285,1.816;2.9429,-.8299,1.0635;.3693,-2.506,1.5898;-.021,-2.129,.7911;-.2616,-2.2826,2.2823;1.4447,1.4951,-1.4695;1.4357,.5763,-1.7653;.6136,1.886,-1.8403;3.9113,-1.0966,-.3407;4.704,-.5646,-.2146;3.4275,-.6386,-1.0369;-1.9309,-.2266,-.0138;-2.9206,-1.1462,.3394;-2.4955,.6804,-.9492;-.8706,-.9121,-.6378; 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 1769 GEPOL Volume 1153.5237 GEPOL Surface-area 864.8604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01985484 789.99909913 -1648.01895397 -2763.12531941 1115.10636544 -0.08259330 -1710.73582766 852.71597282 2.00621999 51.000060281735 51.000060281735 102.000120563470 -54.242172582497 -4.634241915797 -58.876414498294 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 -681.5785 -681.5629 -681.2905 -531.2692 -530.6027 -530.5031 -530.5024 -530.4578 -530.3146 -530.1771 -191.8546 -35.4420 -34.2004 -34.0535 -31.7641 -30.6987 -30.6033 -30.4877 -30.1661 -30.0377 -29.8427 -17.2665 -17.0158 -16.9378 -16.3103 -16.2810 -16.1504 -16.1211 -16.1016 -15.6669 -15.0576 -14.9167 -13.6072 -13.1861 -12.9982 -12.8603 -12.6270 -12.5715 -12.5104 -12.3318 -12.1908 -11.8134 -11.8048 -11.3591 -11.0230 -10.4906 -10.3544 -10.3206 -10.2669 -10.2394 -10.0317 2.7135 3.7087 3.9751 4.8147 5.0343 6.0103 6.1627 6.6289 6.9168 7.5512 7.7537 8.4891 8.7109 9.3319 9.6191 9.9534 10.4333 11.0247 12.6925 13.2071 13.7672 15.2249 20.9259 21.5115 22.3924 23.1544 23.3257 23.6125 23.9501 24.5879 25.1014 25.6250 25.7962 25.9594 26.1398 26.6886 26.7929 27.1547 27.3761 27.6794 28.1915 28.5962 28.8684 29.4241 30.1872 30.6379 30.9435 31.1738 31.5779 31.6477 31.7525 32.0778 32.4228 32.5727 32.9997 33.0763 33.2255 33.7998 34.0495 34.4864 35.0237 35.2233 35.5924 35.8494 36.3485 36.6962 37.1481 37.2981 37.7784 38.3032 39.8861 40.8108 42.3620 42.6421 44.8873 46.1267 46.6488 46.9371 47.0988 47.5654 47.7277 47.9299 47.9527 48.0587 48.2192 48.2402 48.3524 48.4039 48.4813 48.5796 48.7445 48.9996 49.0523 49.2534 49.3883 49.4847 49.7533 50.0379 50.3296 51.1537 51.7656 52.1235 52.8593 53.0236 54.1658 54.6395 55.3595 56.8269 62.6910 65.0334 65.6969 66.2635 66.7100 67.3990 67.9663 68.8655 70.7544 71.1262 72.5201 72.8949 73.2421 73.8848 74.8302 75.3229 75.4816 78.6475 79.7740 84.1225 87.6445 89.0558 89.1302 270.7131 688.0869 689.4333 690.9962 692.8184 696.1494 696.4473 698.7990 890.3392 891.0059 898.7863 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 -0.915974 0.501943 0.501570 0.468638 -0.894649 0.469330 -0.772058 0.519397 0.474149 0.483016 -0.937510 0.470162 -0.886172 0.474231 0.470367 -0.906576 0.473286 0.475163 -0.868375 0.474239 0.474393 0.695379 -0.404177 -0.419173 -0.420599 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 8.9160 0.4981 0.4984 0.5314 8.8946 0.5307 8.7721 0.4806 0.5259 0.5170 8.9375 0.5298 8.8862 0.5258 0.5296 8.9066 0.5267 0.5248 8.8684 0.5258 0.5256 4.3046 9.4042 9.4192 9.4206 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 -0.9160 0.5019 0.5016 0.4686 -0.8946 0.4693 -0.7721 0.5194 0.4741 0.4830 -0.9375 0.4702 -0.8862 0.4742 0.4704 -0.9066 0.4733 0.4752 -0.8684 0.4742 0.4744 0.6954 -0.4042 -0.4192 -0.4206 1.6665 0.7714 0.7761 0.8061 1.6609 0.7646 1.8698 0.7550 0.7900 0.7472 1.6320 0.8042 1.6689 0.7845 0.7643 1.6612 0.7633 0.8007 1.6879 0.7594 0.7621 3.6726 0.9938 0.9916 0.9775 1.6665 0.7714 0.7761 0.8061 1.6609 0.7646 1.8698 0.7550 0.7900 0.7472 1.6320 0.8042 1.6689 0.7845 0.7643 1.6612 0.7633 0.8007 1.6879 0.7594 0.7621 3.6726 0.9938 0.9916 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4929 0.5463 0.5549 0.2771 0.2281 0.6521 0.1535 0.7664 0.6957 0.1668 0.1940 0.7379 0.8954 0.6486 0.1554 0.7129 0.7632 0.7541 0.6333 0.7610 0.7558 0.9632 0.8634 0.8652 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009697497 -857.947092020938 20.39541 -18.06259 2.33282 4.19678 -3.16722 1.02956 1.25528 -2.21467 -0.95940 2.72442 6.92494