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:.609,2.0411,.7566;.9316,1.3963,1.5043;1.3631,2.1311,.0479;.619,.3827,3.1716;1.5104,.5031,-2.7721;1.4346,-.3202,-2.2476;-1.3817,.9171,-.3765;-.1941,1.6057,.3068;.5992,.7972,-2.8781;-1.9707,1.5175,-.8431;1.3643,.4769,2.5678;1.491,-.4264,2.1746;1.1361,-1.7315,-1.1887;.166,-1.6811,-1.1662;1.3335,-2.5606,-1.6386;2.4223,2.2301,-.9712;2.3721,3.1061,-1.3699;2.1286,1.6006,-1.6827;1.6858,-1.9531,1.5176;.9225,-2.4425,1.8417;1.5312,-1.8768,.5539;-1.989,-.3653,-.0616;-3.3828,-.2844,-.0408;-1.6278,-1.3396,-1.0407;-1.5111,-.813,1.174; 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 795.5919068049 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 1.986e-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 0.024 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:.609,2.0411,.7566;.9316,1.3963,1.5043;1.3631,2.1311,.0479;.619,.3827,3.1716;1.5104,.5031,-2.7721;1.4346,-.3202,-2.2476;-1.3817,.9171,-.3765;-.1941,1.6057,.3068;.5992,.7972,-2.8781;-1.9707,1.5175,-.8431;1.3643,.4769,2.5678;1.491,-.4264,2.1746;1.1361,-1.7315,-1.1887;.166,-1.6811,-1.1662;1.3335,-2.5606,-1.6386;2.4223,2.2301,-.9712;2.3721,3.1061,-1.3699;2.1286,1.6006,-1.6827;1.6858,-1.9531,1.5176;.9225,-2.4425,1.8417;1.5312,-1.8768,.5539;-1.989,-.3653,-.0616;-3.3828,-.2844,-.0408;-1.6278,-1.3396,-1.0407;-1.5111,-.813,1.174; 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 1778 GEPOL Volume 1156.9109 GEPOL Surface-area 872.3035 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02297790 795.59190680 -1653.61488471 -2774.93506685 1121.32018214 -0.07706621 -1710.73861063 852.71563273 2.00622405 50.999981015186 50.999981015186 101.999962030372 -54.245366755386 -4.637047103275 -58.882413858662 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 -681.4852 -681.3095 -681.2805 -531.3346 -530.7855 -530.5145 -530.5038 -530.2915 -530.2717 -530.1305 -191.7772 -35.3373 -34.0397 -34.0040 -31.8190 -30.8058 -30.6249 -30.4056 -30.0683 -29.9732 -29.8251 -17.2961 -17.1140 -17.0105 -16.5275 -16.2582 -16.2337 -16.0363 -15.9894 -15.6502 -14.9970 -14.8402 -13.6742 -13.0329 -13.0131 -12.9607 -12.6677 -12.4921 -12.3428 -12.2801 -12.0233 -11.8037 -11.6918 -11.2747 -10.9283 -10.5979 -10.4739 -10.3125 -10.1482 -10.1374 -10.0074 2.8951 3.9061 4.2330 4.6577 5.3104 5.3978 6.5967 6.7429 7.2969 7.5378 7.9323 8.0718 8.3698 9.2194 9.4435 9.7581 10.5547 10.8827 12.5294 12.9033 14.0471 15.1051 21.2219 21.8811 22.0391 23.1611 23.4599 23.9246 24.1298 24.5937 24.8772 25.2169 25.6117 25.9882 26.2885 26.4428 26.9015 27.2707 27.3866 28.0844 28.4843 28.7161 29.5579 29.9341 30.3515 30.6515 30.9081 31.3762 31.6457 31.7245 32.1494 32.4972 32.8237 32.8922 32.9595 33.1070 33.3984 33.8169 34.0506 34.4296 34.6302 35.1361 35.2552 35.6036 35.7386 36.2048 36.6103 37.2624 37.5888 37.9208 39.3542 39.7670 41.1016 42.2964 44.9201 45.9235 46.4039 46.8503 46.9790 47.3096 47.7928 47.8641 47.9456 47.9891 48.0510 48.1907 48.2588 48.4346 48.5674 48.5936 48.6712 48.9887 49.1710 49.2744 49.4197 49.6728 50.0215 50.7901 51.2532 51.4028 51.5160 52.0272 52.8917 53.5519 53.6284 53.9181 54.6103 56.9424 62.5823 64.4720 66.0441 67.3921 67.7899 68.5827 68.6953 69.1690 69.4886 71.3609 72.9443 73.7756 73.9999 74.3977 74.9763 75.5709 75.9250 79.2989 79.4308 83.7121 87.2562 88.7731 89.2840 270.8626 687.3803 691.0442 692.1203 693.8267 695.5869 696.1934 698.5467 890.0083 890.9848 898.3534 -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 -0.915630 0.508665 0.504769 0.473057 -0.904686 0.469042 -0.774328 0.520441 0.462237 0.482627 -0.906734 0.477450 -0.880842 0.487329 0.480575 -0.905807 0.473690 0.476600 -0.905348 0.462925 0.469289 0.697213 -0.410101 -0.428361 -0.414071 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 8.9156 0.4913 0.4952 0.5269 8.9047 0.5310 8.7743 0.4796 0.5378 0.5174 8.9067 0.5226 8.8808 0.5127 0.5194 8.9058 0.5263 0.5234 8.9053 0.5371 0.5307 4.3028 9.4101 9.4284 9.4141 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 -0.9156 0.5087 0.5048 0.4731 -0.9047 0.4690 -0.7743 0.5204 0.4622 0.4826 -0.9067 0.4774 -0.8808 0.4873 0.4806 -0.9058 0.4737 0.4766 -0.9053 0.4629 0.4693 0.6972 -0.4101 -0.4284 -0.4141 1.6665 0.7662 0.7722 0.7619 1.6491 0.8011 1.8656 0.7541 0.7734 0.7486 1.6614 0.7994 1.7198 0.7756 0.7546 1.6627 0.7606 0.7991 1.6488 0.7719 0.8011 3.6666 0.9864 0.9761 0.9788 1.6665 0.7662 0.7722 0.7619 1.6491 0.8011 1.8656 0.7541 0.7734 0.7486 1.6614 0.7994 1.7198 0.7756 0.7546 1.6627 0.7606 0.7991 1.6488 0.7719 0.8011 3.6666 0.9864 0.9761 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5245 0.5237 0.5537 0.2409 0.2462 0.7597 0.6714 0.7679 0.1768 0.1301 0.1921 0.7376 0.8928 0.6228 0.1745 0.6645 0.7540 0.1289 0.1030 0.7604 0.6211 0.7684 0.6720 0.9511 0.8363 0.9341 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009616824 -857.949050907685 20.34832 -19.06261 1.28571 5.96387 -5.12942 0.83445 -1.70268 0.53611 -1.16657 1.92620 4.89601 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:.6099,2.0409,.7551;.9329,1.3957,1.5026;1.3641,2.1325,.0465;.6188,.3845,3.1709;1.5144,.5035,-2.7711;1.436,-.3197,-2.2468;-1.383,.9144,-.3734;-.1923,1.6048,.3049;.604,.7983,-2.8793;-1.9701,1.5139,-.8439;1.3643,.4781,2.5672;1.4902,-.4254,2.1739;1.1332,-1.7302,-1.1896;.1629,-1.6798,-1.1676;1.3305,-2.5595,-1.6391;2.4249,2.2314,-.9707;2.3744,3.1078,-1.3685;2.1307,1.6032,-1.6828;1.6838,-1.9509,1.5163;.9225,-2.441,1.8433;1.5256,-1.8761,.5533;-1.9894,-.3686,-.0594;-3.3838,-.2871,-.0363;-1.6311,-1.3408,-1.0412;-1.5102,-.8188,1.1746; 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 795.5702543190 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 1.986e-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 0.017 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:.6099,2.0409,.7551;.9329,1.3957,1.5026;1.3641,2.1325,.0465;.6188,.3845,3.1709;1.5144,.5035,-2.7711;1.436,-.3197,-2.2468;-1.383,.9144,-.3734;-.1923,1.6048,.3049;.604,.7983,-2.8793;-1.9701,1.5139,-.8439;1.3643,.4781,2.5672;1.4902,-.4254,2.1739;1.1332,-1.7302,-1.1896;.1629,-1.6798,-1.1676;1.3305,-2.5595,-1.6391;2.4249,2.2314,-.9707;2.3744,3.1078,-1.3685;2.1307,1.6032,-1.6828;1.6838,-1.9509,1.5163;.9225,-2.441,1.8433;1.5256,-1.8761,.5533;-1.9894,-.3686,-.0594;-3.3838,-.2871,-.0363;-1.6311,-1.3408,-1.0412;-1.5102,-.8188,1.1746; 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 1778 GEPOL Volume 1156.8849 GEPOL Surface-area 872.2408 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02296179 795.57025432 -1653.59321611 -2774.89078148 1121.29756537 -0.07721152 -1710.73978509 852.71682329 2.00622263 50.999982892181 50.999982892181 101.999965784361 -54.245543411886 -4.637074518801 -58.882617930687 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 -681.4879 -681.2976 -681.2881 -531.3336 -530.7862 -530.5150 -530.5052 -530.2888 -530.2742 -530.1271 -191.7766 -35.3362 -34.0344 -34.0076 -31.8192 -30.8068 -30.6275 -30.4069 -30.0715 -29.9744 -29.8224 -17.2957 -17.1142 -17.0088 -16.5265 -16.2591 -16.2339 -16.0387 -15.9917 -15.6479 -14.9965 -14.8399 -13.6729 -13.0341 -13.0144 -12.9592 -12.6676 -12.4930 -12.3440 -12.2804 -12.0242 -11.8053 -11.6917 -11.2742 -10.9253 -10.5984 -10.4750 -10.3129 -10.1486 -10.1393 -10.0051 2.8958 3.9078 4.2329 4.6574 5.3114 5.3993 6.5972 6.7426 7.2970 7.5389 7.9378 8.0760 8.3682 9.2253 9.4456 9.7572 10.5566 10.8805 12.5336 12.9036 14.0409 15.1045 21.2214 21.8836 22.0345 23.1606 23.4571 23.9251 24.1310 24.5967 24.8745 25.2215 25.6145 25.9882 26.2866 26.4455 26.9024 27.2704 27.3894 28.0905 28.4858 28.7204 29.5577 29.9393 30.3588 30.6567 30.9020 31.3747 31.6474 31.7230 32.1516 32.4977 32.8232 32.8960 32.9620 33.1074 33.3961 33.8147 34.0504 34.4268 34.6283 35.1349 35.2564 35.6080 35.7339 36.2050 36.6079 37.2606 37.5918 37.9189 39.3594 39.7628 41.1169 42.3091 44.9214 45.9280 46.4083 46.8505 46.9786 47.3116 47.7906 47.8615 47.9455 47.9883 48.0505 48.1888 48.2579 48.4342 48.5677 48.5917 48.6711 48.9869 49.1721 49.2725 49.4189 49.6742 50.0214 50.7691 51.2518 51.3909 51.5163 52.0291 52.8930 53.5513 53.6307 53.9266 54.6174 56.9442 62.5818 64.4664 66.0561 67.4066 67.8080 68.5548 68.6955 69.1805 69.4995 71.3655 72.9409 73.7796 74.0059 74.3964 74.9845 75.5908 75.9355 79.2826 79.4420 83.7168 87.2528 88.7702 89.2850 270.8651 687.3838 691.0552 692.1252 693.8297 695.5942 696.2037 698.5472 890.0113 890.9854 898.3531 -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 -0.915616 0.508667 0.504775 0.473053 -0.904725 0.469063 -0.774377 0.520346 0.462216 0.482610 -0.906732 0.477501 -0.880817 0.487389 0.480582 -0.905764 0.473687 0.476622 -0.905338 0.462913 0.469348 0.697288 -0.410530 -0.428267 -0.413896 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 8.9156 0.4913 0.4952 0.5269 8.9047 0.5309 8.7744 0.4797 0.5378 0.5174 8.9067 0.5225 8.8808 0.5126 0.5194 8.9058 0.5263 0.5234 8.9053 0.5371 0.5307 4.3027 9.4105 9.4283 9.4139 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 -0.9156 0.5087 0.5048 0.4731 -0.9047 0.4691 -0.7744 0.5203 0.4622 0.4826 -0.9067 0.4775 -0.8808 0.4874 0.4806 -0.9058 0.4737 0.4766 -0.9053 0.4629 0.4693 0.6973 -0.4105 -0.4283 -0.4139 1.6665 0.7662 0.7722 0.7619 1.6491 0.8011 1.8655 0.7543 0.7733 0.7486 1.6614 0.7993 1.7199 0.7755 0.7546 1.6628 0.7606 0.7991 1.6488 0.7719 0.8010 3.6665 0.9857 0.9763 0.9792 1.6665 0.7662 0.7722 0.7619 1.6491 0.8011 1.8655 0.7543 0.7733 0.7486 1.6614 0.7993 1.7199 0.7755 0.7546 1.6628 0.7606 0.7991 1.6488 0.7719 0.8010 3.6665 0.9857 0.9763 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5243 0.5236 0.5540 0.2411 0.2463 0.7597 0.6713 0.7679 0.1768 0.1302 0.1919 0.7375 0.8929 0.6226 0.1746 0.6644 0.7540 0.1290 0.1030 0.7604 0.6211 0.7684 0.6719 0.9505 0.8364 0.9343 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009617247 -857.949038146310 20.35634 -19.06603 1.29031 5.99183 -5.15345 0.83839 -1.72102 0.54731 -1.17371 1.93530 4.91913 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:.6117,2.0409,.7522;.9345,1.3986,1.5029;1.3672,2.1321,.0446;.6192,.3863,3.1694;1.5206,.5058,-2.7706;1.4417,-.3174,-2.2463;-1.3847,.9081,-.3684;-.1894,1.602,.3035;.6105,.8014,-2.877;-1.9677,1.5056,-.8467;1.3645,.4798,2.5655;1.4888,-.4237,2.1709;1.1284,-1.7275,-1.1917;.1581,-1.6772,-1.1696;1.325,-2.557,-1.6413;2.4295,2.2351,-.9703;2.3759,3.1102,-1.3703;2.1394,1.6039,-1.6812;1.6792,-1.9487,1.5148;.9162,-2.437,1.8398;1.5222,-1.8721,.5517;-1.9918,-.3746,-.0548;-3.387,-.292,-.031;-1.6358,-1.3475,-1.0362;-1.5131,-.8243,1.1792; 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 795.4331748671 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 1.985e-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:.6117,2.0409,.7522;.9345,1.3986,1.5029;1.3672,2.1321,.0446;.6192,.3863,3.1694;1.5206,.5058,-2.7706;1.4417,-.3174,-2.2463;-1.3847,.9081,-.3684;-.1894,1.602,.3035;.6105,.8014,-2.877;-1.9677,1.5056,-.8467;1.3645,.4798,2.5655;1.4888,-.4237,2.1709;1.1284,-1.7275,-1.1917;.1581,-1.6772,-1.1696;1.325,-2.557,-1.6413;2.4295,2.2351,-.9703;2.3759,3.1102,-1.3703;2.1394,1.6039,-1.6812;1.6792,-1.9487,1.5148;.9162,-2.437,1.8398;1.5222,-1.8721,.5517;-1.9918,-.3746,-.0548;-3.387,-.292,-.031;-1.6358,-1.3475,-1.0362;-1.5131,-.8243,1.1792; 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 1776 GEPOL Volume 1156.9498 GEPOL Surface-area 872.1509 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02294279 795.43317487 -1653.45611766 -2774.60593765 1121.14981999 -0.07730406 -1710.73915103 852.71620823 2.00622333 50.999989094086 50.999989094086 101.999978188172 -54.245452968657 -4.637064548526 -58.882517517183 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 -681.4938 -681.2927 -681.2866 -531.3355 -530.7861 -530.5162 -530.5084 -530.2870 -530.2750 -530.1235 -191.7761 -35.3357 -34.0320 -34.0081 -31.8186 -30.8061 -30.6295 -30.4076 -30.0730 -29.9742 -29.8190 -17.2960 -17.1167 -17.0058 -16.5243 -16.2602 -16.2342 -16.0376 -15.9921 -15.6458 -14.9966 -14.8383 -13.6719 -13.0376 -13.0167 -12.9589 -12.6676 -12.4936 -12.3452 -12.2801 -12.0250 -11.8053 -11.6897 -11.2732 -10.9244 -10.5993 -10.4745 -10.3130 -10.1467 -10.1405 -10.0024 2.8943 3.9083 4.2331 4.6559 5.3132 5.4045 6.6003 6.7421 7.2969 7.5420 7.9327 8.0764 8.3645 9.2242 9.4420 9.7517 10.5557 10.8859 12.5432 12.9030 14.0293 15.1052 21.2206 21.8798 22.0228 23.1587 23.4597 23.9219 24.1314 24.5996 24.8685 25.2285 25.6142 25.9788 26.2821 26.4452 26.9039 27.2759 27.3951 28.0952 28.4839 28.7239 29.5574 29.9466 30.3597 30.6562 30.8944 31.3752 31.6451 31.7189 32.1506 32.4978 32.8186 32.8968 32.9635 33.1016 33.3975 33.8201 34.0544 34.4260 34.6210 35.1341 35.2613 35.6107 35.7396 36.2170 36.6110 37.2624 37.5949 37.9212 39.3696 39.7485 41.1321 42.3388 44.9151 45.9363 46.4180 46.8498 46.9779 47.3143 47.7842 47.8612 47.9428 47.9844 48.0479 48.1863 48.2574 48.4319 48.5686 48.5891 48.6696 48.9869 49.1720 49.2727 49.4154 49.6724 50.0232 50.7404 51.2536 51.3832 51.5097 52.0347 52.8902 53.5503 53.6287 53.9297 54.6243 56.9498 62.5883 64.4729 66.0636 67.3983 67.7882 68.5196 68.6993 69.1683 69.4969 71.3736 72.9316 73.7886 74.0285 74.4039 74.9828 75.5726 75.9418 79.2550 79.4559 83.7210 87.2470 88.7719 89.2913 270.8735 687.3912 691.0506 692.1299 693.8198 695.5843 696.2056 698.5366 890.0171 890.9820 898.3514 -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 -0.915604 0.508696 0.504839 0.473070 -0.904756 0.469082 -0.774381 0.520184 0.462174 0.482536 -0.906738 0.477574 -0.880896 0.487446 0.480566 -0.905654 0.473742 0.476595 -0.905214 0.462951 0.469340 0.697307 -0.411247 -0.428064 -0.413547 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 8.9156 0.4913 0.4952 0.5269 8.9048 0.5309 8.7744 0.4798 0.5378 0.5175 8.9067 0.5224 8.8809 0.5126 0.5194 8.9057 0.5263 0.5234 8.9052 0.5370 0.5307 4.3027 9.4112 9.4281 9.4135 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 -0.9156 0.5087 0.5048 0.4731 -0.9048 0.4691 -0.7744 0.5202 0.4622 0.4825 -0.9067 0.4776 -0.8809 0.4874 0.4806 -0.9057 0.4737 0.4766 -0.9052 0.4630 0.4693 0.6973 -0.4112 -0.4281 -0.4135 1.6665 0.7661 0.7721 0.7619 1.6491 0.8011 1.8654 0.7545 0.7733 0.7487 1.6615 0.7992 1.7198 0.7755 0.7546 1.6630 0.7606 0.7991 1.6491 0.7719 0.8011 3.6665 0.9847 0.9767 0.9796 1.6665 0.7661 0.7721 0.7619 1.6491 0.8011 1.8654 0.7545 0.7733 0.7487 1.6615 0.7992 1.7198 0.7755 0.7546 1.6630 0.7606 0.7991 1.6491 0.7719 0.8011 3.6665 0.9847 0.9767 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5239 0.5234 0.5546 0.2414 0.2464 0.7596 0.6714 0.7680 0.1767 0.1302 0.1916 0.7376 0.8933 0.6223 0.1748 0.6643 0.7540 0.1289 0.1031 0.7604 0.6212 0.7684 0.6719 0.9495 0.8366 0.9348 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009617544 -857.949027138039 20.38830 -19.08122 1.30708 6.04183 -5.19562 0.84621 -1.76807 0.57963 -1.18844 1.95881 4.97890 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:.6128,2.0398,.7502;.9364,1.3957,1.4991;1.3674,2.1328,.042;.6185,.3896,3.1679;1.5256,.5067,-2.7705;1.4448,-.3157,-2.2453;-1.3867,.9041,-.3652;-.1891,1.6013,.3032;.6156,.8027,-2.8795;-1.9685,1.5004,-.846;1.3648,.4818,2.565;1.4899,-.4228,2.1728;1.1251,-1.7259,-1.1929;.1548,-1.6759,-1.1712;1.3221,-2.5552,-1.6426;2.4328,2.2354,-.9697;2.3846,3.1123,-1.367;2.1403,1.6082,-1.6832;1.6762,-1.9458,1.5136;.9137,-2.4354,1.8387;1.5197,-1.8697,.5502;-1.9944,-.3783,-.052;-3.3897,-.2962,-.0274;-1.6388,-1.3517,-1.0331;-1.5148,-.8274,1.1817; 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 795.3462178600 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 1.986e-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 0.026 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:.6128,2.0398,.7502;.9364,1.3957,1.4991;1.3674,2.1328,.042;.6185,.3896,3.1679;1.5256,.5067,-2.7705;1.4448,-.3157,-2.2453;-1.3867,.9041,-.3652;-.1891,1.6013,.3032;.6156,.8027,-2.8795;-1.9685,1.5004,-.846;1.3648,.4818,2.565;1.4899,-.4228,2.1728;1.1251,-1.7259,-1.1929;.1548,-1.6759,-1.1712;1.3221,-2.5552,-1.6426;2.4328,2.2354,-.9697;2.3846,3.1123,-1.367;2.1403,1.6082,-1.6832;1.6762,-1.9458,1.5136;.9137,-2.4354,1.8387;1.5197,-1.8697,.5502;-1.9944,-.3783,-.052;-3.3897,-.2962,-.0274;-1.6388,-1.3517,-1.0331;-1.5148,-.8274,1.1817; 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 1776 GEPOL Volume 1156.9136 GEPOL Surface-area 872.0291 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02290570 795.34621786 -1653.36912356 -2774.43913183 1121.07000828 -0.07737978 -1710.73826840 852.71536270 2.00622428 50.999992900212 50.999992900212 101.999985800424 -54.245500275252 -4.637084400908 -58.882584676160 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 -681.4895 -681.2965 -681.2841 -531.3371 -530.7869 -530.5177 -530.4999 -530.2833 -530.2705 -530.1251 -191.7756 -35.3354 -34.0315 -34.0076 -31.8202 -30.8054 -30.6282 -30.4067 -30.0693 -29.9715 -29.8197 -17.2965 -17.1204 -17.0033 -16.5247 -16.2577 -16.2359 -16.0339 -15.9899 -15.6463 -14.9963 -14.8373 -13.6704 -13.0374 -13.0158 -12.9588 -12.6669 -12.4923 -12.3438 -12.2781 -12.0229 -11.8038 -11.6886 -11.2725 -10.9268 -10.6003 -10.4741 -10.3129 -10.1456 -10.1372 -10.0020 2.8954 3.9095 4.2339 4.6557 5.3111 5.4025 6.6021 6.7433 7.2968 7.5424 7.9333 8.0780 8.3619 9.2264 9.4432 9.7525 10.5611 10.8860 12.5456 12.9051 14.0223 15.1070 21.2201 21.8821 22.0244 23.1595 23.4541 23.9241 24.1356 24.6023 24.8650 25.2348 25.6138 25.9741 26.2777 26.4496 26.9001 27.2697 27.3957 28.0998 28.4851 28.7265 29.5577 29.9527 30.3610 30.6554 30.8826 31.3734 31.6403 31.7228 32.1539 32.4964 32.8215 32.9010 32.9634 33.1055 33.3945 33.8184 34.0521 34.4216 34.6189 35.1325 35.2605 35.6171 35.7326 36.2199 36.6117 37.2557 37.5939 37.9233 39.3692 39.7390 41.1372 42.3462 44.9100 45.9399 46.4232 46.8506 46.9757 47.3158 47.7804 47.8600 47.9475 47.9869 48.0496 48.1839 48.2576 48.4336 48.5717 48.5918 48.6722 48.9835 49.1758 49.2764 49.4149 49.6746 50.0258 50.7343 51.2556 51.3852 51.5041 52.0356 52.8882 53.5506 53.6335 53.9303 54.6211 56.9578 62.5947 64.4943 66.0604 67.3993 67.7883 68.5159 68.7077 69.1826 69.4945 71.3779 72.9247 73.7748 74.0476 74.3824 74.9921 75.5942 75.9520 79.2321 79.4640 83.7228 87.2468 88.7754 89.2963 270.8835 687.3960 691.0567 692.1358 693.8189 695.5960 696.2047 698.5377 890.0216 890.9811 898.3515 -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 -0.915548 0.508753 0.504859 0.473103 -0.904726 0.469125 -0.774250 0.519982 0.462172 0.482422 -0.906742 0.477678 -0.880962 0.487502 0.480542 -0.905661 0.473687 0.476687 -0.905160 0.462989 0.469360 0.697070 -0.411500 -0.427985 -0.413399 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 8.9155 0.4912 0.4951 0.5269 8.9047 0.5309 8.7743 0.4800 0.5378 0.5176 8.9067 0.5223 8.8810 0.5125 0.5195 8.9057 0.5263 0.5233 8.9052 0.5370 0.5306 4.3029 9.4115 9.4280 9.4134 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 -0.9155 0.5088 0.5049 0.4731 -0.9047 0.4691 -0.7743 0.5200 0.4622 0.4824 -0.9067 0.4777 -0.8810 0.4875 0.4805 -0.9057 0.4737 0.4767 -0.9052 0.4630 0.4694 0.6971 -0.4115 -0.4280 -0.4134 1.6664 0.7659 0.7721 0.7619 1.6491 0.8010 1.8656 0.7548 0.7732 0.7487 1.6615 0.7991 1.7198 0.7755 0.7546 1.6630 0.7606 0.7990 1.6492 0.7719 0.8010 3.6668 0.9843 0.9768 0.9798 1.6664 0.7659 0.7721 0.7619 1.6491 0.8010 1.8656 0.7548 0.7732 0.7487 1.6615 0.7991 1.7198 0.7755 0.7546 1.6630 0.7606 0.7990 1.6492 0.7719 0.8010 3.6668 0.9843 0.9768 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5235 0.5232 0.5552 0.2417 0.2465 0.7596 0.6714 0.7681 0.1767 0.1302 0.1912 0.7377 0.8938 0.6221 0.1750 0.6641 0.7540 0.1289 0.1033 0.7604 0.6211 0.7683 0.6719 0.9491 0.8366 0.9349 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009615233 -857.948988739196 20.41239 -19.09505 1.31734 6.07695 -5.22235 0.85459 -1.79797 0.59920 -1.19877 1.97554 5.02142 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:.6134,2.0397,.7487;.9367,1.3971,1.4994;1.3693,2.1326,.0418;.6189,.3914,3.1676;1.5296,.5078,-2.7697;1.4444,-.3158,-2.2469;-1.3881,.9013,-.3624;-.1878,1.6,.3026;.6206,.8065,-2.8818;-1.9695,1.4969,-.8443;1.365,.4832,2.5643;1.4881,-.4208,2.1702;1.1231,-1.7246,-1.1939;.1527,-1.6749,-1.172;1.3204,-2.5543,-1.6428;2.4355,2.237,-.9689;2.3848,3.1128,-1.3682;2.1458,1.6068,-1.6812;1.675,-1.9435,1.5122;.9145,-2.4342,1.8411;1.5156,-1.87,.5491;-1.9962,-.3809,-.0503;-3.3913,-.2984,-.0247;-1.6415,-1.3527,-1.0334;-1.5158,-.8321,1.1824; 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 795.2645626986 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 1.985e-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 0.023 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:.6134,2.0397,.7487;.9367,1.3971,1.4994;1.3693,2.1326,.0418;.6189,.3914,3.1676;1.5296,.5078,-2.7697;1.4444,-.3158,-2.2469;-1.3881,.9013,-.3624;-.1878,1.6,.3026;.6206,.8065,-2.8818;-1.9695,1.4969,-.8443;1.365,.4832,2.5643;1.4881,-.4208,2.1702;1.1231,-1.7246,-1.1939;.1527,-1.6749,-1.172;1.3204,-2.5543,-1.6428;2.4355,2.237,-.9689;2.3848,3.1128,-1.3682;2.1458,1.6068,-1.6812;1.675,-1.9435,1.5122;.9145,-2.4342,1.8411;1.5156,-1.87,.5491;-1.9962,-.3809,-.0503;-3.3913,-.2984,-.0247;-1.6415,-1.3527,-1.0334;-1.5158,-.8321,1.1824; 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 1775 GEPOL Volume 1156.9359 GEPOL Surface-area 872.0203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02293447 795.26456270 -1653.28749717 -2774.28038298 1120.99288581 -0.07742243 -1710.73847117 852.71553670 2.00622411 50.999996724290 50.999996724290 101.999993448581 -54.245412884908 -4.637090544526 -58.882503429434 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 -681.4875 -681.2969 -681.2843 -531.3373 -530.7844 -530.5182 -530.5092 -530.2880 -530.2735 -530.1194 -191.7738 -35.3348 -34.0309 -34.0075 -31.8207 -30.8052 -30.6294 -30.4071 -30.0691 -29.9707 -29.8187 -17.2973 -17.1219 -17.0008 -16.5248 -16.2599 -16.2383 -16.0345 -15.9901 -15.6459 -14.9956 -14.8366 -13.6695 -13.0377 -13.0152 -12.9596 -12.6663 -12.4917 -12.3430 -12.2790 -12.0225 -11.8032 -11.6886 -11.2724 -10.9274 -10.6018 -10.4745 -10.3138 -10.1458 -10.1388 -9.9989 2.8958 3.9094 4.2337 4.6572 5.3103 5.4002 6.6018 6.7422 7.2968 7.5433 7.9341 8.0790 8.3592 9.2295 9.4422 9.7514 10.5608 10.8896 12.5431 12.9097 14.0245 15.1093 21.2209 21.8819 22.0170 23.1617 23.4547 23.9233 24.1351 24.6010 24.8650 25.2381 25.6157 25.9751 26.2758 26.4446 26.8973 27.2708 27.3937 28.1011 28.4773 28.7230 29.5565 29.9564 30.3655 30.6563 30.8785 31.3750 31.6432 31.7228 32.1534 32.4934 32.8178 32.8997 32.9672 33.1040 33.3958 33.8125 34.0466 34.4199 34.6219 35.1299 35.2599 35.6177 35.7351 36.2187 36.6095 37.2575 37.5926 37.9226 39.3722 39.7375 41.1427 42.3571 44.9157 45.9423 46.4221 46.8510 46.9744 47.3133 47.7829 47.8615 47.9476 47.9875 48.0465 48.1822 48.2571 48.4334 48.5717 48.5918 48.6722 48.9836 49.1745 49.2744 49.4110 49.6740 50.0283 50.7258 51.2560 51.3805 51.5073 52.0371 52.8895 53.5464 53.6303 53.9331 54.6233 56.9652 62.5977 64.5127 66.0653 67.4019 67.7917 68.5154 68.7079 69.1728 69.4966 71.3832 72.9150 73.7699 74.0467 74.3886 74.9921 75.5995 75.9609 79.2219 79.4732 83.7274 87.2518 88.7767 89.2947 270.8906 687.3935 691.0599 692.1379 693.8192 695.5915 696.2153 698.5326 890.0190 890.9860 898.3544 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 -0.915506 0.508779 0.504889 0.473143 -0.904758 0.469203 -0.774042 0.519829 0.462204 0.482312 -0.906745 0.477782 -0.880956 0.487566 0.480525 -0.905722 0.473745 0.476688 -0.905235 0.463025 0.469428 0.696797 -0.411395 -0.428118 -0.413438 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 8.9155 0.4912 0.4951 0.5269 8.9048 0.5308 8.7740 0.4802 0.5378 0.5177 8.9067 0.5222 8.8810 0.5124 0.5195 8.9057 0.5263 0.5233 8.9052 0.5370 0.5306 4.3032 9.4114 9.4281 9.4134 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 -0.9155 0.5088 0.5049 0.4731 -0.9048 0.4692 -0.7740 0.5198 0.4622 0.4823 -0.9067 0.4778 -0.8810 0.4876 0.4805 -0.9057 0.4737 0.4767 -0.9052 0.4630 0.4694 0.6968 -0.4114 -0.4281 -0.4134 1.6664 0.7658 0.7721 0.7618 1.6491 0.8009 1.8659 0.7551 0.7731 0.7488 1.6615 0.7990 1.7198 0.7754 0.7546 1.6630 0.7606 0.7990 1.6492 0.7719 0.8010 3.6672 0.9845 0.9766 0.9797 1.6664 0.7658 0.7721 0.7618 1.6491 0.8009 1.8659 0.7551 0.7731 0.7488 1.6615 0.7990 1.7198 0.7754 0.7546 1.6630 0.7606 0.7990 1.6492 0.7719 0.8010 3.6672 0.9845 0.9766 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5232 0.5231 0.5557 0.2420 0.2466 0.7596 0.6713 0.7681 0.1768 0.1302 0.1909 0.7378 0.8944 0.6218 0.1751 0.6640 0.7540 0.1290 0.1033 0.7604 0.6210 0.7682 0.6717 0.9493 0.8363 0.9349 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009613128 -857.949016031202 20.42608 -19.10700 1.31908 6.09672 -5.24314 0.85359 -1.81024 0.60857 -1.20167 1.97803 5.02776 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:.6141,2.0392,.7473;.9375,1.3982,1.4996;1.3705,2.1323,.041;.6192,.393,3.1669;1.5322,.5083,-2.7708;1.4475,-.3136,-2.2452;-1.3893,.8986,-.3596;-.1864,1.5983,.3018;.6233,.8072,-2.8817;-1.9688,1.4924,-.8464;1.3654,.4839,2.5635;1.4875,-.4204,2.1693;1.1213,-1.7234,-1.1946;.1509,-1.6732,-1.1732;1.3186,-2.5531,-1.6435;2.4375,2.2367,-.9689;2.3875,3.1134,-1.3662;2.1476,1.6082,-1.6827;1.674,-1.9432,1.5112;.9121,-2.4317,1.8395;1.5139,-1.8664,.5485;-1.9979,-.3834,-.0477;-3.3928,-.2997,-.0224;-1.6442,-1.355,-1.0316;-1.5182,-.8356,1.185; 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 795.1600650532 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 1.985e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 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:.6141,2.0392,.7473;.9375,1.3982,1.4996;1.3705,2.1323,.041;.6192,.393,3.1669;1.5322,.5083,-2.7708;1.4475,-.3136,-2.2452;-1.3893,.8986,-.3596;-.1864,1.5983,.3018;.6233,.8072,-2.8817;-1.9688,1.4924,-.8464;1.3654,.4839,2.5635;1.4875,-.4204,2.1693;1.1213,-1.7234,-1.1946;.1509,-1.6732,-1.1732;1.3186,-2.5531,-1.6435;2.4375,2.2367,-.9689;2.3875,3.1134,-1.3662;2.1476,1.6082,-1.6827;1.674,-1.9432,1.5112;.9121,-2.4317,1.8395;1.5139,-1.8664,.5485;-1.9979,-.3834,-.0477;-3.3928,-.2997,-.0224;-1.6442,-1.355,-1.0316;-1.5182,-.8356,1.185; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1774 GEPOL Volume 1157.0406 GEPOL Surface-area 872.0671 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02292372 795.16006505 -1653.18298877 -2774.06238553 1120.87939676 -0.07753283 -1710.73818937 852.71526565 2.00622442 51.000000586921 51.000000586921 102.000001173841 -54.245393816321 -4.637076529904 -58.882470346225 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 -681.4858 -681.2935 -681.2854 -531.3376 -530.7866 -530.5212 -530.5021 -530.2897 -530.2780 -530.1170 -191.7718 -35.3332 -34.0287 -34.0070 -31.8205 -30.8057 -30.6307 -30.4077 -30.0717 -29.9718 -29.8164 -17.2973 -17.1223 -16.9988 -16.5245 -16.2595 -16.2393 -16.0371 -15.9930 -15.6445 -14.9942 -14.8355 -13.6681 -13.0389 -13.0151 -12.9590 -12.6653 -12.4921 -12.3449 -12.2772 -12.0239 -11.8024 -11.6880 -11.2714 -10.9266 -10.6007 -10.4759 -10.3133 -10.1467 -10.1409 -9.9969 2.8940 3.9093 4.2334 4.6563 5.3108 5.4024 6.6021 6.7416 7.2967 7.5463 7.9340 8.0794 8.3567 9.2282 9.4402 9.7493 10.5585 10.8918 12.5438 12.9128 14.0245 15.1107 21.2229 21.8859 22.0088 23.1614 23.4555 23.9232 24.1371 24.6013 24.8625 25.2424 25.6123 25.9710 26.2715 26.4483 26.8989 27.2730 27.3973 28.1010 28.4792 28.7263 29.5524 29.9601 30.3657 30.6524 30.8725 31.3748 31.6383 31.7207 32.1516 32.4919 32.8181 32.8991 32.9710 33.1030 33.3971 33.8139 34.0484 34.4192 34.6154 35.1291 35.2624 35.6134 35.7313 36.2241 36.6093 37.2559 37.5956 37.9179 39.3766 39.7298 41.1552 42.3764 44.9197 45.9488 46.4249 46.8513 46.9732 47.3193 47.7796 47.8589 47.9484 47.9849 48.0460 48.1814 48.2557 48.4318 48.5695 48.5884 48.6708 48.9853 49.1735 49.2731 49.4089 49.6729 50.0285 50.7043 51.2560 51.3709 51.5086 52.0404 52.8868 53.5442 53.6308 53.9369 54.6321 56.9657 62.6006 64.5219 66.0735 67.3984 67.7868 68.4968 68.7023 69.1816 69.4978 71.3900 72.9046 73.7765 74.0453 74.3833 74.9909 75.5865 75.9570 79.2127 79.4810 83.7311 87.2510 88.7797 89.2927 270.8945 687.3950 691.0574 692.1389 693.8143 695.5915 696.2174 698.5284 890.0171 890.9892 898.3546 -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 -0.915498 0.508840 0.504907 0.473202 -0.904768 0.469210 -0.773930 0.519704 0.462227 0.482260 -0.906702 0.477827 -0.880980 0.487605 0.480537 -0.905672 0.473710 0.476727 -0.905280 0.463055 0.469434 0.696674 -0.411331 -0.428280 -0.413479 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 8.9155 0.4912 0.4951 0.5268 8.9048 0.5308 8.7739 0.4803 0.5378 0.5177 8.9067 0.5222 8.8810 0.5124 0.5195 8.9057 0.5263 0.5233 8.9053 0.5369 0.5306 4.3033 9.4113 9.4283 9.4135 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 -0.9155 0.5088 0.5049 0.4732 -0.9048 0.4692 -0.7739 0.5197 0.4622 0.4823 -0.9067 0.4778 -0.8810 0.4876 0.4805 -0.9057 0.4737 0.4767 -0.9053 0.4631 0.4694 0.6967 -0.4113 -0.4283 -0.4135 1.6664 0.7657 0.7721 0.7618 1.6491 0.8009 1.8660 0.7552 0.7731 0.7488 1.6616 0.7990 1.7198 0.7754 0.7546 1.6631 0.7606 0.7990 1.6491 0.7719 0.8010 3.6674 0.9845 0.9764 0.9797 1.6664 0.7657 0.7721 0.7618 1.6491 0.8009 1.8660 0.7552 0.7731 0.7488 1.6616 0.7990 1.7198 0.7754 0.7546 1.6631 0.7606 0.7990 1.6491 0.7719 0.8010 3.6674 0.9845 0.9764 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5228 0.5230 0.5561 0.2422 0.2467 0.7595 0.6713 0.7682 0.1768 0.1301 0.1907 0.7378 0.8948 0.6217 0.1752 0.6640 0.7540 0.1291 0.1033 0.7604 0.6210 0.7682 0.6717 0.9493 0.8361 0.9348 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009612708 -857.949015396227 20.44502 -19.11820 1.32681 6.12351 -5.25735 0.86616 -1.83045 0.62614 -1.20431 1.99024 5.05878 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:.6143,2.0386,.746;.9389,1.3968,1.4977;1.3701,2.1334,.0393;.6187,.3953,3.1658;1.536,.51,-2.7704;1.4482,-.3126,-2.2466;-1.3912,.8958,-.3569;-.1859,1.5972,.3013;.6282,.8106,-2.8838;-1.9684,1.4873,-.8495;1.3656,.4852,2.5631;1.4882,-.4197,2.1705;1.119,-1.7214,-1.1956;.1485,-1.6716,-1.1741;1.3166,-2.5511,-1.6444;2.44,2.2374,-.9674;2.3903,3.1134,-1.3662;2.1526,1.6075,-1.6809;1.6719,-1.9411,1.51;.9106,-2.4305,1.8377;1.5128,-1.8651,.5471;-1.9999,-.386,-.0449;-3.3948,-.302,-.0185;-1.6475,-1.3588,-1.0283;-1.5198,-.8376,1.1879; 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 795.0751205628 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 1.985e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6143,2.0386,.746;.9389,1.3968,1.4977;1.3701,2.1334,.0393;.6187,.3953,3.1658;1.536,.51,-2.7704;1.4482,-.3126,-2.2466;-1.3912,.8958,-.3569;-.1859,1.5972,.3013;.6282,.8106,-2.8838;-1.9684,1.4873,-.8495;1.3656,.4852,2.5631;1.4882,-.4197,2.1705;1.119,-1.7214,-1.1956;.1485,-1.6716,-1.1741;1.3166,-2.5511,-1.6444;2.44,2.2374,-.9674;2.3903,3.1134,-1.3662;2.1526,1.6075,-1.6809;1.6719,-1.9411,1.51;.9106,-2.4305,1.8377;1.5128,-1.8651,.5471;-1.9999,-.386,-.0449;-3.3948,-.302,-.0185;-1.6475,-1.3588,-1.0283;-1.5198,-.8376,1.1879; 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 1775 GEPOL Volume 1157.0637 GEPOL Surface-area 872.0523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02291779 795.07512056 -1653.09803835 -2773.89734049 1120.79930214 -0.07758715 -1710.73885164 852.71593385 2.00622362 51.000004885884 51.000004885884 102.000009771767 -54.245443152915 -4.637083470667 -58.882526623582 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 -681.4866 -681.2918 -681.2827 -531.3369 -530.7849 -530.5222 -530.5090 -530.2879 -530.2776 -530.1155 -191.7706 -35.3317 -34.0273 -34.0051 -31.8211 -30.8053 -30.6325 -30.4086 -30.0731 -29.9721 -29.8145 -17.2966 -17.1238 -16.9968 -16.5232 -16.2619 -16.2409 -16.0384 -15.9942 -15.6434 -14.9929 -14.8336 -13.6678 -13.0387 -13.0167 -12.9591 -12.6641 -12.4906 -12.3439 -12.2778 -12.0230 -11.8005 -11.6864 -11.2701 -10.9269 -10.6030 -10.4753 -10.3154 -10.1460 -10.1408 -9.9954 2.8943 3.9105 4.2335 4.6551 5.3113 5.4040 6.6028 6.7417 7.2979 7.5474 7.9326 8.0810 8.3545 9.2294 9.4389 9.7492 10.5608 10.8925 12.5467 12.9133 14.0192 15.1118 21.2205 21.8842 22.0110 23.1595 23.4542 23.9204 24.1403 24.6027 24.8581 25.2464 25.6134 25.9684 26.2680 26.4476 26.8965 27.2728 27.3984 28.1039 28.4770 28.7249 29.5529 29.9663 30.3652 30.6505 30.8661 31.3755 31.6420 31.7231 32.1526 32.4931 32.8150 32.8996 32.9719 33.1012 33.3968 33.8149 34.0469 34.4166 34.6061 35.1289 35.2634 35.6157 35.7320 36.2277 36.6096 37.2508 37.5985 37.9169 39.3840 39.7266 41.1696 42.3873 44.9142 45.9573 46.4316 46.8519 46.9720 47.3195 47.7775 47.8599 47.9478 47.9854 48.0450 48.1787 48.2564 48.4310 48.5696 48.5879 48.6732 48.9818 49.1754 49.2752 49.4085 49.6744 50.0307 50.6840 51.2565 51.3635 51.5035 52.0445 52.8883 53.5402 53.6315 53.9370 54.6337 56.9662 62.6059 64.5395 66.0727 67.3993 67.7901 68.4750 68.6999 69.1806 69.4953 71.3968 72.8965 73.7760 74.0511 74.3905 74.9869 75.5956 75.9644 79.1960 79.4926 83.7330 87.2453 88.7852 89.2935 270.8983 687.3964 691.0607 692.1387 693.8131 695.5868 696.2125 698.5289 890.0157 890.9912 898.3529 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 -0.915472 0.508887 0.504922 0.473253 -0.904744 0.469257 -0.773862 0.519588 0.462212 0.482203 -0.906667 0.477894 -0.880968 0.487627 0.480532 -0.905699 0.473743 0.476728 -0.905240 0.463061 0.469447 0.696576 -0.411353 -0.428422 -0.413504 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 8.9155 0.4911 0.4951 0.5267 8.9047 0.5307 8.7739 0.4804 0.5378 0.5178 8.9067 0.5221 8.8810 0.5124 0.5195 8.9057 0.5263 0.5233 8.9052 0.5369 0.5306 4.3034 9.4114 9.4284 9.4135 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 -0.9155 0.5089 0.5049 0.4733 -0.9047 0.4693 -0.7739 0.5196 0.4622 0.4822 -0.9067 0.4779 -0.8810 0.4876 0.4805 -0.9057 0.4737 0.4767 -0.9052 0.4631 0.4694 0.6966 -0.4114 -0.4284 -0.4135 1.6663 0.7656 0.7721 0.7617 1.6491 0.8009 1.8661 0.7554 0.7730 0.7488 1.6617 0.7989 1.7198 0.7754 0.7546 1.6631 0.7606 0.7990 1.6492 0.7719 0.8010 3.6675 0.9844 0.9763 0.9796 1.6663 0.7656 0.7721 0.7617 1.6491 0.8009 1.8661 0.7554 0.7730 0.7488 1.6617 0.7989 1.7198 0.7754 0.7546 1.6631 0.7606 0.7990 1.6492 0.7719 0.8010 3.6675 0.9844 0.9763 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5225 0.5229 0.5566 0.2425 0.2468 0.7595 0.6713 0.7682 0.1768 0.1301 0.1904 0.7378 0.8953 0.6215 0.1753 0.6640 0.7540 0.1291 0.1033 0.7604 0.6210 0.7681 0.6716 0.9493 0.8359 0.9347 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 20 13 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009610915 -857.949024285436 20.46803 -19.12974 1.33829 6.14386 -5.27800 0.86586 -1.86587 0.64468 -1.22119 2.00800 5.10393 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:.6143,2.0386,.746;.9389,1.3968,1.4977;1.3701,2.1334,.0393;.6187,.3953,3.1658;1.536,.51,-2.7704;1.4482,-.3126,-2.2466;-1.3912,.8958,-.3569;-.1859,1.5972,.3013;.6282,.8106,-2.8838;-1.9684,1.4873,-.8495;1.3656,.4852,2.5631;1.4882,-.4197,2.1705;1.119,-1.7214,-1.1956;.1485,-1.6716,-1.1741;1.3166,-2.5511,-1.6444;2.44,2.2374,-.9674;2.3903,3.1134,-1.3662;2.1526,1.6075,-1.6809;1.6719,-1.9411,1.51;.9106,-2.4305,1.8377;1.5128,-1.8651,.5471;-1.9999,-.386,-.0449;-3.3948,-.302,-.0185;-1.6475,-1.3588,-1.0283;-1.5198,-.8376,1.1879; 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 795.0751205628 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 1.985e-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 0.299 sec Total time needed 0.311 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:.6143,2.0386,.746;.9389,1.3968,1.4977;1.3701,2.1334,.0393;.6187,.3953,3.1658;1.536,.51,-2.7704;1.4482,-.3126,-2.2466;-1.3912,.8958,-.3569;-.1859,1.5972,.3013;.6282,.8106,-2.8838;-1.9684,1.4873,-.8495;1.3656,.4852,2.5631;1.4882,-.4197,2.1705;1.119,-1.7214,-1.1956;.1485,-1.6716,-1.1741;1.3166,-2.5511,-1.6444;2.44,2.2374,-.9674;2.3903,3.1134,-1.3662;2.1526,1.6075,-1.6809;1.6719,-1.9411,1.51;.9106,-2.4305,1.8377;1.5128,-1.8651,.5471;-1.9999,-.386,-.0449;-3.3948,-.302,-.0185;-1.6475,-1.3588,-1.0283;-1.5198,-.8376,1.1879; 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 1775 GEPOL Volume 1157.0637 GEPOL Surface-area 872.0523 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02291173 795.07512056 -1653.09803230 -2773.89727087 1120.79923858 -0.07759386 -1710.73848440 852.71557267 2.00622404 51.000004918763 51.000004918763 102.000009837526 -54.245469231675 -4.637084716088 -58.882553947763 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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