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:.6027,1.769,.8041;1.4746,1.688,.2475;.0034,2.5021,.4045;2.4242,1.3271,-1.4321;3.4188,-.9809,.3003;2.5578,-1.403,.1625;-.7348,-.33,.3457;.0882,.8882,.6661;3.986,-1.3684,-.3744;-1.0479,-.7891,1.1633;2.714,1.4643,-.525;3.0376,.5762,-.2274;-1.5909,-1.6897,2.5016;-.8439,-2.2706,2.6844;-2.2443,-2.2669,2.0965;-1.0296,3.4305,-.2112;-1.3776,3.9892,.4918;-1.7457,2.7751,-.4018;-2.7632,1.4069,-.6217;-2.1536,.7349,-.2635;-2.7656,1.2389,-1.5697;-.3,-1.2491,-.6932;-1.3046,-2.1743,-1.001;.0378,-.507,-1.8284;.8431,-1.9969,-.2873; 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 794.6642848042 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 1.883e-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:.6027,1.769,.8041;1.4746,1.688,.2475;.0034,2.5021,.4045;2.4242,1.3271,-1.4321;3.4188,-.9809,.3003;2.5578,-1.403,.1625;-.7348,-.33,.3457;.0882,.8882,.6661;3.986,-1.3684,-.3744;-1.0479,-.7891,1.1633;2.714,1.4643,-.525;3.0376,.5762,-.2274;-1.5909,-1.6897,2.5016;-.8439,-2.2706,2.6844;-2.2443,-2.2669,2.0965;-1.0296,3.4305,-.2112;-1.3776,3.9892,.4918;-1.7457,2.7751,-.4018;-2.7632,1.4069,-.6217;-2.1536,.7349,-.2635;-2.7656,1.2389,-1.5697;-.3,-1.2491,-.6932;-1.3046,-2.1743,-1.001;.0378,-.507,-1.8284;.8431,-1.9969,-.2873; 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 1757 GEPOL Volume 1156.3624 GEPOL Surface-area 869.3245 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02125885 794.66428480 -1652.68554365 -2773.31141512 1120.62587147 -0.07478204 -1710.74602628 852.72476744 2.00621126 51.000001514690 51.000001514690 102.000003029380 -54.244784040343 -4.636577192259 -58.881361232602 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 -681.4626 -681.2744 -681.2177 -531.3923 -530.6566 -530.5651 -530.4981 -530.4666 -530.2973 -530.0552 -191.7240 -35.2943 -34.0156 -33.9472 -31.8766 -30.7119 -30.6664 -30.5086 -30.1924 -30.1141 -29.6052 -17.2294 -17.1317 -16.9629 -16.3372 -16.2595 -16.2360 -16.2275 -15.9700 -15.6141 -14.9230 -14.7861 -13.6725 -13.0908 -12.9608 -12.7719 -12.6322 -12.5408 -12.4360 -12.3362 -12.1149 -11.7341 -11.6575 -11.2341 -11.0195 -10.6270 -10.3466 -10.3098 -10.2741 -10.1522 -9.9738 3.1770 3.7160 3.8978 4.8748 4.9876 5.9910 6.1321 6.6579 7.1464 7.7220 7.8722 8.2920 8.5799 9.0241 9.4981 9.9494 10.3022 11.0953 12.7429 13.1269 13.9015 15.1534 20.9773 21.9131 22.6052 23.2459 23.5505 23.7893 24.1491 24.5389 24.9235 25.3695 25.7810 25.9473 26.1258 26.4988 26.6951 27.1355 27.2399 27.8073 28.1974 28.9853 29.2777 29.8875 30.1119 31.0387 31.3223 31.3521 31.5392 31.7957 31.9292 32.2544 32.3446 32.6452 32.8627 33.0357 33.5497 33.7541 34.0428 34.4661 34.7123 34.8996 35.3627 35.7372 36.1224 36.6704 37.0419 37.4630 37.8291 38.4185 39.8162 40.5177 41.5532 42.4789 45.3378 46.4440 46.7070 46.8129 47.2755 47.4192 47.7212 47.8374 47.9602 48.0336 48.1036 48.2058 48.2403 48.3545 48.4542 48.6629 48.7892 48.9011 49.0418 49.1650 49.2951 49.3611 49.7596 49.9903 50.3427 51.3708 51.6926 52.6460 53.3172 53.6416 54.1851 54.8771 56.0185 57.0467 62.9649 64.9285 66.4309 67.2140 67.4610 67.7372 68.6016 68.8773 69.3451 70.8822 72.5854 73.2397 73.4549 73.8743 74.4187 75.0968 76.2293 78.3014 79.3648 84.7738 87.3543 89.0231 89.3326 270.8761 688.2304 689.2541 690.6813 693.8839 694.9851 697.0647 698.7082 890.5841 891.1642 899.0899 -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 -0.911957 0.508265 0.501114 0.473341 -0.894026 0.472169 -0.814806 0.520744 0.470091 0.495382 -0.901608 0.476823 -0.864514 0.475950 0.475441 -0.901783 0.473334 0.471264 -0.905058 0.477783 0.465355 0.683188 -0.411155 -0.411784 -0.423552 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 8.9120 0.4917 0.4989 0.5267 8.8940 0.5278 8.8148 0.4793 0.5299 0.5046 8.9016 0.5232 8.8645 0.5240 0.5246 8.9018 0.5267 0.5287 8.9051 0.5222 0.5346 4.3168 9.4112 9.4118 9.4236 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 -0.9120 0.5083 0.5011 0.4733 -0.8940 0.4722 -0.8148 0.5207 0.4701 0.4954 -0.9016 0.4768 -0.8645 0.4760 0.4754 -0.9018 0.4733 0.4713 -0.9051 0.4778 0.4654 0.6832 -0.4112 -0.4118 -0.4236 1.6726 0.7672 0.7778 0.7630 1.6618 0.7923 1.8440 0.7530 0.7639 0.7720 1.6709 0.7985 1.6981 0.7582 0.7590 1.6667 0.7609 0.8035 1.6480 0.7905 0.7682 3.6907 0.9837 0.9819 0.9840 1.6726 0.7672 0.7778 0.7630 1.6618 0.7923 1.8440 0.7530 0.7639 0.7720 1.6709 0.7985 1.6981 0.7582 0.7590 1.6667 0.7609 0.8035 1.6480 0.7905 0.7682 3.6907 0.9837 0.9819 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5249 0.5435 0.5345 0.2423 0.2331 0.7577 0.6970 0.7657 0.1696 0.2117 0.6132 0.1100 0.8460 0.1522 0.6292 0.7584 0.7581 0.7611 0.6390 0.1636 0.6742 0.7689 0.9512 0.9428 0.8561 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009612180 -857.947265362299 1.93621 -1.72351 0.21271 13.18380 -12.53923 0.64457 7.94963 -7.16734 0.78229 1.03571 2.63257 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:.6005,1.7691,.804;1.4755,1.6886,.2521;.0033,2.5015,.3992;2.4294,1.3345,-1.4354;3.4184,-.9812,.3026;2.5575,-1.4026,.1617;-.7348,-.3318,.3437;.0879,.8875,.6634;3.9865,-1.3673,-.3723;-1.0449,-.7928,1.1608;2.7143,1.4647,-.5234;3.0353,.5733,-.2314;-1.5891,-1.6879,2.5016;-.8461,-2.2702,2.6932;-2.2467,-2.2695,2.1049;-1.0298,3.4321,-.2099;-1.3785,3.987,.4964;-1.7455,2.7768,-.4026;-2.764,1.4078,-.6213;-2.153,.735,-.2666;-2.7667,1.2445,-1.5701;-.2996,-1.2508,-.6954;-1.3043,-2.1754,-1.0047;.0387,-.5092,-1.8305;.8423,-1.999,-.2884; 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 794.4483867335 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 1.881e-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 0.027 sec Total time needed 0.040 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:.6005,1.7691,.804;1.4755,1.6886,.2521;.0033,2.5015,.3992;2.4294,1.3345,-1.4354;3.4184,-.9812,.3026;2.5575,-1.4026,.1617;-.7348,-.3318,.3437;.0879,.8875,.6634;3.9865,-1.3673,-.3723;-1.0449,-.7928,1.1608;2.7143,1.4647,-.5234;3.0353,.5733,-.2314;-1.5891,-1.6879,2.5016;-.8461,-2.2702,2.6932;-2.2467,-2.2695,2.1049;-1.0298,3.4321,-.2099;-1.3785,3.987,.4964;-1.7455,2.7768,-.4026;-2.764,1.4078,-.6213;-2.153,.735,-.2666;-2.7667,1.2445,-1.5701;-.2996,-1.2508,-.6954;-1.3043,-2.1754,-1.0047;.0387,-.5092,-1.8305;.8423,-1.999,-.2884; 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 1763 GEPOL Volume 1156.5793 GEPOL Surface-area 869.7101 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02133144 794.44838673 -1652.46971817 -2772.90619074 1120.43647256 -0.07497916 -1710.73691896 852.71558752 2.00622217 51.000004382035 51.000004382035 102.000008764071 -54.243419181003 -4.636452709408 -58.879871890410 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 -681.4634 -681.2719 -681.2163 -531.3895 -530.6608 -530.5700 -530.5069 -530.4682 -530.3002 -530.0571 -191.7213 -35.2952 -34.0169 -33.9453 -31.8728 -30.7031 -30.6575 -30.5090 -30.1849 -30.1141 -29.6068 -17.2247 -17.1290 -16.9619 -16.3300 -16.2462 -16.2244 -16.2201 -15.9706 -15.6139 -14.9233 -14.7855 -13.6753 -13.0934 -12.9573 -12.7732 -12.6328 -12.5370 -12.4322 -12.3386 -12.1169 -11.7345 -11.6557 -11.2329 -11.0194 -10.6247 -10.3452 -10.3104 -10.2758 -10.1530 -9.9737 3.1746 3.7106 3.8947 4.8726 4.9770 5.9803 6.1296 6.6571 7.1397 7.7192 7.8676 8.2852 8.5731 9.0226 9.4979 9.9529 10.2948 11.1029 12.7416 13.1328 13.8962 15.1587 20.9729 21.9209 22.6033 23.2388 23.5484 23.7988 24.1481 24.5456 24.9197 25.3725 25.7783 25.9415 26.1216 26.4975 26.6943 27.1479 27.2435 27.8110 28.1825 28.9912 29.2679 29.8846 30.1117 31.0335 31.3191 31.3640 31.5223 31.7991 31.9241 32.2499 32.3446 32.6351 32.8567 33.0264 33.5460 33.7545 34.0275 34.4508 34.7085 34.8911 35.3559 35.7325 36.1053 36.6686 37.0375 37.4546 37.8338 38.4092 39.8219 40.5252 41.5495 42.4747 45.3377 46.4420 46.7222 46.8194 47.2747 47.4174 47.7273 47.8470 47.9574 48.0352 48.1083 48.2130 48.2410 48.3557 48.4575 48.6678 48.7886 48.9026 49.0320 49.1651 49.2951 49.3683 49.7574 49.9841 50.3326 51.3751 51.6916 52.6426 53.3151 53.6379 54.1969 54.8691 56.0312 57.0549 62.9651 64.9164 66.4344 67.2115 67.4661 67.7354 68.5656 68.8461 69.3701 70.8863 72.5498 73.2477 73.4408 73.8674 74.3934 75.0461 76.2436 78.2813 79.3563 84.7677 87.3593 89.0413 89.3308 270.8793 688.2179 689.2435 690.6754 693.8876 694.9848 697.0640 698.7114 890.5875 891.1674 899.0953 -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 -0.911916 0.508159 0.501154 0.473381 -0.893886 0.472169 -0.815057 0.520729 0.470089 0.495650 -0.901667 0.476701 -0.864494 0.475799 0.475526 -0.901616 0.473458 0.471267 -0.905051 0.477759 0.465317 0.682807 -0.411242 -0.411673 -0.423363 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 8.9119 0.4918 0.4988 0.5266 8.8939 0.5278 8.8151 0.4793 0.5299 0.5043 8.9017 0.5233 8.8645 0.5242 0.5245 8.9016 0.5265 0.5287 8.9051 0.5222 0.5347 4.3172 9.4112 9.4117 9.4234 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 -0.9119 0.5082 0.5012 0.4734 -0.8939 0.4722 -0.8151 0.5207 0.4701 0.4957 -0.9017 0.4767 -0.8645 0.4758 0.4755 -0.9016 0.4735 0.4713 -0.9051 0.4778 0.4653 0.6828 -0.4112 -0.4117 -0.4234 1.6728 0.7674 0.7776 0.7630 1.6620 0.7923 1.8437 0.7531 0.7639 0.7717 1.6707 0.7985 1.6980 0.7583 0.7589 1.6670 0.7608 0.8035 1.6480 0.7905 0.7682 3.6913 0.9836 0.9821 0.9842 1.6728 0.7674 0.7776 0.7630 1.6620 0.7923 1.8437 0.7531 0.7639 0.7717 1.6707 0.7985 1.6980 0.7583 0.7589 1.6670 0.7608 0.8035 1.6480 0.7905 0.7682 3.6913 0.9836 0.9821 0.9842 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5254 0.5432 0.5346 0.2421 0.2332 0.7579 0.6971 0.7657 0.1697 0.2116 0.6131 0.1098 0.8461 0.1520 0.6290 0.7585 0.7582 0.7611 0.6391 0.1635 0.6743 0.7690 0.9512 0.9432 0.8565 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009604009 -857.947361800503 1.93695 -1.72124 0.21571 13.19818 -12.54947 0.64870 7.96779 -7.18270 0.78508 1.04101 2.64604 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:.6005,1.7661,.8027;1.4677,1.6872,.2394;-.0004,2.5025,.4087;2.4393,1.3364,-1.4388;3.4171,-.9799,.3034;2.5567,-1.4022,.1621;-.7356,-.3355,.3405;.0846,.8863,.6631;3.9855,-1.366,-.3712;-1.0428,-.7995,1.1566;2.7162,1.4683,-.5232;3.0352,.5769,-.2272;-1.5873,-1.6856,2.5052;-.8477,-2.2694,2.7041;-2.2477,-2.2709,2.1151;-1.0275,3.432,-.208;-1.3762,3.9882,.4978;-1.7453,2.7789,-.3998;-2.7647,1.4102,-.6225;-2.1541,.7364,-.269;-2.7663,1.2501,-1.5719;-.299,-1.2537,-.6993;-1.3036,-2.1776,-1.0118;.0407,-.5119,-1.8335;.8413,-2.0027,-.2908; 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 794.1074823186 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 1.885e-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:.6005,1.7661,.8027;1.4677,1.6872,.2394;-.0004,2.5025,.4087;2.4393,1.3364,-1.4388;3.4171,-.9799,.3034;2.5567,-1.4022,.1621;-.7356,-.3355,.3405;.0846,.8863,.6631;3.9855,-1.366,-.3712;-1.0428,-.7995,1.1566;2.7162,1.4683,-.5232;3.0352,.5769,-.2272;-1.5873,-1.6856,2.5052;-.8477,-2.2694,2.7041;-2.2477,-2.2709,2.1151;-1.0275,3.432,-.208;-1.3762,3.9882,.4978;-1.7453,2.7789,-.3998;-2.7647,1.4102,-.6225;-2.1541,.7364,-.269;-2.7663,1.2501,-1.5719;-.299,-1.2537,-.6993;-1.3036,-2.1776,-1.0118;.0407,-.5119,-1.8335;.8413,-2.0027,-.2908; 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 1763 GEPOL Volume 1156.9175 GEPOL Surface-area 870.2093 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02127579 794.10748232 -1652.12875811 -2772.24956365 1120.12080554 -0.07526035 -1710.73031711 852.70904132 2.00622983 51.000000466994 51.000000466994 102.000000933988 -54.242454799038 -4.636307952505 -58.878762751542 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 -681.4642 -681.2709 -681.2117 -531.3907 -530.6608 -530.5725 -530.5138 -530.4708 -530.3021 -530.0542 -191.7180 -35.2959 -34.0189 -33.9416 -31.8718 -30.6968 -30.6497 -30.5110 -30.1806 -30.1148 -29.6049 -17.2209 -17.1253 -16.9581 -16.3230 -16.2373 -16.2191 -16.2055 -15.9711 -15.6125 -14.9231 -14.7845 -13.6761 -13.0943 -12.9582 -12.7723 -12.6338 -12.5373 -12.4292 -12.3372 -12.1177 -11.7346 -11.6538 -11.2310 -11.0166 -10.6273 -10.3471 -10.3119 -10.2756 -10.1550 -9.9703 3.1721 3.7047 3.8912 4.8697 4.9715 5.9700 6.1254 6.6572 7.1313 7.7110 7.8661 8.2776 8.5618 9.0189 9.4917 9.9484 10.2891 11.1074 12.7410 13.1407 13.8858 15.1630 20.9807 21.9447 22.5932 23.2307 23.5498 23.7749 24.1456 24.5300 24.9326 25.3731 25.7794 25.9500 26.1342 26.4947 26.7023 27.1476 27.2518 27.8201 28.1910 28.9712 29.2683 29.8793 30.1114 31.0305 31.3092 31.3812 31.4963 31.7966 31.9111 32.2483 32.3405 32.6232 32.8571 33.0208 33.5418 33.7518 34.0080 34.4281 34.7061 34.8901 35.3437 35.7245 36.0910 36.6669 37.0260 37.4576 37.8394 38.4050 39.8222 40.5105 41.5306 42.5102 45.3387 46.4474 46.7278 46.8120 47.2755 47.4272 47.7270 47.8454 47.9578 48.0300 48.1113 48.2221 48.2457 48.3563 48.4624 48.6679 48.7877 48.9090 49.0322 49.1626 49.2971 49.3773 49.7558 49.9881 50.3326 51.3586 51.6809 52.6313 53.2974 53.6427 54.2123 54.8638 56.0289 57.0706 62.9618 64.9092 66.4354 67.2042 67.4340 67.7125 68.5688 68.8379 69.3856 70.8801 72.5194 73.2136 73.4160 73.8434 74.3587 75.0307 76.2162 78.2894 79.3281 84.7598 87.3650 89.0582 89.3276 270.8825 688.2103 689.2313 690.6719 693.8668 694.9843 697.0784 698.7108 890.5888 891.1664 899.0926 -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 -0.911904 0.508136 0.501202 0.473376 -0.893785 0.472181 -0.815069 0.520510 0.470100 0.495667 -0.901603 0.476576 -0.864521 0.475660 0.475448 -0.901252 0.473558 0.471277 -0.904894 0.477577 0.465352 0.682518 -0.411451 -0.411538 -0.423119 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 8.9119 0.4919 0.4988 0.5266 8.8938 0.5278 8.8151 0.4795 0.5299 0.5043 8.9016 0.5234 8.8645 0.5243 0.5246 8.9013 0.5264 0.5287 8.9049 0.5224 0.5346 4.3175 9.4115 9.4115 9.4231 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 -0.9119 0.5081 0.5012 0.4734 -0.8938 0.4722 -0.8151 0.5205 0.4701 0.4957 -0.9016 0.4766 -0.8645 0.4757 0.4754 -0.9013 0.4736 0.4713 -0.9049 0.4776 0.4654 0.6825 -0.4115 -0.4115 -0.4231 1.6725 0.7673 0.7776 0.7629 1.6621 0.7922 1.8438 0.7534 0.7639 0.7717 1.6706 0.7986 1.6978 0.7583 0.7589 1.6678 0.7607 0.8035 1.6481 0.7907 0.7681 3.6918 0.9832 0.9822 0.9844 1.6725 0.7673 0.7776 0.7629 1.6621 0.7922 1.8438 0.7534 0.7639 0.7717 1.6706 0.7986 1.6978 0.7583 0.7589 1.6678 0.7607 0.8035 1.6481 0.7907 0.7681 3.6918 0.9832 0.9822 0.9844 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5254 0.5425 0.5350 0.2419 0.2339 0.7580 0.6973 0.7657 0.1695 0.2115 0.6134 0.1095 0.8465 0.1517 0.6293 0.7587 0.7584 0.7610 0.6393 0.1633 0.6748 0.7690 0.9510 0.9435 0.8570 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009592404 -857.947370983582 1.92545 -1.72012 0.20533 13.22308 -12.56439 0.65869 8.00951 -7.20924 0.80027 1.05663 2.68575 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:.5992,1.7656,.8022;1.4702,1.6876,.2447;0,2.5012,.4039;2.4372,1.3363,-1.4379;3.4164,-.979,.3035;2.5563,-1.4021,.1627;-.736,-.3366,.339;.0855,.8849,.6605;3.9851,-1.3657,-.3705;-1.0429,-.8006,1.1555;2.7159,1.469,-.5237;3.0356,.578,-.2275;-1.5871,-1.6848,2.5069;-.8476,-2.2686,2.7066;-2.2468,-2.2699,2.117;-1.0277,3.4329,-.2069;-1.3756,3.9873,.5006;-1.7455,2.78,-.3991;-2.7646,1.4113,-.6232;-2.1548,.737,-.2695;-2.7663,1.2511,-1.5725;-.2989,-1.2549,-.7006;-1.3034,-2.1788,-1.0137;.0411,-.5128,-1.8346;.8412,-2.0037,-.2917; 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 794.0126086197 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 1.884e-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 0.024 sec Total time needed 0.036 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:.5992,1.7656,.8022;1.4702,1.6876,.2447;0,2.5012,.4039;2.4372,1.3363,-1.4379;3.4164,-.979,.3035;2.5563,-1.4021,.1627;-.736,-.3366,.339;.0855,.8849,.6605;3.9851,-1.3657,-.3705;-1.0429,-.8006,1.1555;2.7159,1.469,-.5237;3.0356,.578,-.2275;-1.5871,-1.6848,2.5069;-.8476,-2.2686,2.7066;-2.2468,-2.2699,2.117;-1.0277,3.4329,-.2069;-1.3756,3.9873,.5006;-1.7455,2.78,-.3991;-2.7646,1.4113,-.6232;-2.1548,.737,-.2695;-2.7663,1.2511,-1.5725;-.2989,-1.2549,-.7006;-1.3034,-2.1788,-1.0137;.0411,-.5128,-1.8346;.8412,-2.0037,-.2917; 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 1763 GEPOL Volume 1156.9734 GEPOL Surface-area 870.3128 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02126788 794.01260862 -1652.03387650 -2772.05808513 1120.02420863 -0.07522586 -1710.73435351 852.71308563 2.00622505 51.000000936710 51.000000936710 102.000001873421 -54.242827572187 -4.636297844723 -58.879125416911 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 -681.4639 -681.2702 -681.2114 -531.3925 -530.6623 -530.5762 -530.5163 -530.4708 -530.3032 -530.0554 -191.7173 -35.2955 -34.0188 -33.9409 -31.8727 -30.6999 -30.6525 -30.5129 -30.1838 -30.1166 -29.6045 -17.2214 -17.1257 -16.9591 -16.3237 -16.2401 -16.2217 -16.2080 -15.9723 -15.6125 -14.9229 -14.7841 -13.6759 -13.0963 -12.9610 -12.7728 -12.6341 -12.5370 -12.4298 -12.3376 -12.1191 -11.7345 -11.6538 -11.2306 -11.0165 -10.6286 -10.3485 -10.3133 -10.2761 -10.1562 -9.9703 3.1712 3.7051 3.8912 4.8696 4.9726 5.9720 6.1251 6.6565 7.1307 7.7111 7.8662 8.2751 8.5602 9.0155 9.4883 9.9475 10.2867 11.1097 12.7387 13.1425 13.8879 15.1636 20.9799 21.9368 22.5943 23.2318 23.5480 23.7845 24.1475 24.5379 24.9284 25.3717 25.7819 25.9459 26.1280 26.4933 26.7001 27.1453 27.2536 27.8178 28.1893 28.9807 29.2632 29.8768 30.1105 31.0325 31.3117 31.3800 31.4930 31.7963 31.9099 32.2461 32.3402 32.6227 32.8550 33.0184 33.5384 33.7511 34.0103 34.4332 34.7069 34.8909 35.3465 35.7232 36.0895 36.6672 37.0296 37.4547 37.8404 38.4011 39.8215 40.5146 41.5309 42.4957 45.3397 46.4449 46.7307 46.8155 47.2714 47.4237 47.7223 47.8444 47.9564 48.0293 48.1096 48.2194 48.2441 48.3555 48.4600 48.6671 48.7844 48.9051 49.0276 49.1628 49.2956 49.3770 49.7533 49.9859 50.3294 51.3659 51.6803 52.6311 53.2961 53.6418 54.2128 54.8553 56.0279 57.0662 62.9591 64.9153 66.4357 67.2034 67.4301 67.7038 68.5638 68.8353 69.3884 70.8824 72.5276 73.2314 73.4157 73.8372 74.3612 75.0308 76.1956 78.2845 79.3245 84.7542 87.3658 89.0591 89.3278 270.8802 688.2093 689.2281 690.6636 693.8606 694.9786 697.0606 698.7087 890.5884 891.1663 899.0930 -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 -0.911955 0.508073 0.501302 0.473314 -0.893735 0.472158 -0.815022 0.520579 0.470101 0.495547 -0.901759 0.476658 -0.864605 0.475697 0.475327 -0.901215 0.473603 0.471378 -0.904819 0.477479 0.465396 0.682616 -0.411508 -0.411541 -0.423068 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 8.9120 0.4919 0.4987 0.5267 8.8937 0.5278 8.8150 0.4794 0.5299 0.5045 8.9018 0.5233 8.8646 0.5243 0.5247 8.9012 0.5264 0.5286 8.9048 0.5225 0.5346 4.3174 9.4115 9.4115 9.4231 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 -0.9120 0.5081 0.5013 0.4733 -0.8937 0.4722 -0.8150 0.5206 0.4701 0.4955 -0.9018 0.4767 -0.8646 0.4757 0.4753 -0.9012 0.4736 0.4714 -0.9048 0.4775 0.4654 0.6826 -0.4115 -0.4115 -0.4231 1.6725 0.7674 0.7774 0.7630 1.6621 0.7922 1.8438 0.7533 0.7639 0.7719 1.6704 0.7985 1.6976 0.7583 0.7590 1.6678 0.7607 0.8033 1.6481 0.7907 0.7681 3.6917 0.9831 0.9822 0.9845 1.6725 0.7674 0.7774 0.7630 1.6621 0.7922 1.8438 0.7533 0.7639 0.7719 1.6704 0.7985 1.6976 0.7583 0.7590 1.6678 0.7607 0.8033 1.6481 0.7907 0.7681 3.6917 0.9831 0.9822 0.9845 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5257 0.5422 0.5350 0.2417 0.2341 0.7580 0.6974 0.7657 0.1695 0.2114 0.6137 0.1093 0.8465 0.1515 0.6292 0.7587 0.7585 0.7610 0.6392 0.1633 0.6750 0.7689 0.9509 0.9435 0.8572 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009590119 -857.947384576759 1.92831 -1.71775 0.21056 13.23022 -12.57198 0.65824 8.02342 -7.21795 0.80548 1.06132 2.69767 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:.5992,1.7656,.8022;1.4702,1.6876,.2447;0,2.5012,.4039;2.4372,1.3363,-1.4379;3.4164,-.979,.3035;2.5563,-1.4021,.1627;-.736,-.3366,.339;.0855,.8849,.6605;3.9851,-1.3657,-.3705;-1.0429,-.8006,1.1555;2.7159,1.469,-.5237;3.0356,.578,-.2275;-1.5871,-1.6848,2.5069;-.8476,-2.2686,2.7066;-2.2468,-2.2699,2.117;-1.0277,3.4329,-.2069;-1.3756,3.9873,.5006;-1.7455,2.78,-.3991;-2.7646,1.4113,-.6232;-2.1548,.737,-.2695;-2.7663,1.2511,-1.5725;-.2989,-1.2549,-.7006;-1.3034,-2.1788,-1.0137;.0411,-.5128,-1.8346;.8412,-2.0037,-.2917; 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 794.0126086197 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 1.884e-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 0.024 sec Total time needed 0.037 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:.5992,1.7656,.8022;1.4702,1.6876,.2447;0,2.5012,.4039;2.4372,1.3363,-1.4379;3.4164,-.979,.3035;2.5563,-1.4021,.1627;-.736,-.3366,.339;.0855,.8849,.6605;3.9851,-1.3657,-.3705;-1.0429,-.8006,1.1555;2.7159,1.469,-.5237;3.0356,.578,-.2275;-1.5871,-1.6848,2.5069;-.8476,-2.2686,2.7066;-2.2468,-2.2699,2.117;-1.0277,3.4329,-.2069;-1.3756,3.9873,.5006;-1.7455,2.78,-.3991;-2.7646,1.4113,-.6232;-2.1548,.737,-.2695;-2.7663,1.2511,-1.5725;-.2989,-1.2549,-.7006;-1.3034,-2.1788,-1.0137;.0411,-.5128,-1.8346;.8412,-2.0037,-.2917; 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 1763 GEPOL Volume 1156.9734 GEPOL Surface-area 870.3128 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02125365 794.01260862 -1652.03386227 -2772.05720198 1120.02333971 -0.07522540 -1710.73341433 852.71216068 2.00622613 51.000000936507 51.000000936507 102.000001873014 -54.242801095544 -4.636296774171 -58.879097869716 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 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