Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2531,1.6042,-.7902;1.4327,1.7719,.2193;1.9407,.9157,-1.1533;.7685,2.3327,2.0173;-.7522,2.8192,2.5424;-.9692,3.6376,2.0834;-.9838,.3518,-.9257;.3461,1.1512,-.8518;-1.296,2.1476,2.108;-1.6348,.8431,-1.4402;1.6353,2.0069,1.6598;1.7448,1.1303,2.0469;.5595,-3.4065,-.1612;.2349,-2.6742,.3744;-.2214,-3.9406,-.3273;2.8236,-.1389,-1.6906;3.2378,.1921,-2.4963;2.185,-.8375,-1.9948;.9658,-1.9043,-2.4369;.1957,-1.3229,-2.4052;.8442,-2.4963,-1.6637;-1.5358,-.2349,.2875;-2.5301,-1.1736,.0242;-.4694,-.8593,.9692;-2.0984,.7585,1.1297; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 789.1325699804 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.010e-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 0.036 sec Total time needed 0.049 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2531,1.6042,-.7902;1.4327,1.7719,.2193;1.9407,.9157,-1.1533;.7685,2.3327,2.0173;-.7522,2.8192,2.5424;-.9692,3.6376,2.0834;-.9838,.3518,-.9257;.3461,1.1512,-.8518;-1.296,2.1476,2.108;-1.6348,.8431,-1.4402;1.6353,2.0069,1.6598;1.7448,1.1303,2.0469;.5595,-3.4065,-.1612;.2349,-2.6742,.3744;-.2214,-3.9406,-.3273;2.8236,-.1389,-1.6906;3.2378,.1921,-2.4963;2.185,-.8375,-1.9948;.9658,-1.9043,-2.4369;.1957,-1.3229,-2.4052;.8442,-2.4963,-1.6637;-1.5358,-.2349,.2875;-2.5301,-1.1736,.0242;-.4694,-.8593,.9692;-2.0984,.7585,1.1297; 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 1161.2037 GEPOL Surface-area 867.9737 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02063296 789.13256998 -1647.15320294 -2761.65477047 1114.50156752 -0.07181490 -1710.72719751 852.70656454 2.00623200 50.999980847163 50.999980847163 101.999961694326 -54.240496921244 -4.634008847036 -58.874505768280 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 -681.5890 -681.5617 -681.3546 -531.4003 -530.5726 -530.5215 -530.4856 -530.4304 -530.2654 -530.2133 -191.9047 -35.4633 -34.2072 -34.1066 -31.8894 -30.7057 -30.5800 -30.3975 -30.1939 -29.9851 -29.8567 -17.3275 -17.1621 -17.0482 -16.3491 -16.2573 -16.2261 -16.1447 -15.8979 -15.7157 -15.0720 -14.9296 -13.6570 -13.1728 -13.0136 -12.9118 -12.6772 -12.5366 -12.4062 -12.3148 -12.1026 -11.8486 -11.8269 -11.3910 -11.0649 -10.6354 -10.3725 -10.2907 -10.2309 -10.1288 -10.0789 2.9978 3.6780 4.3400 4.5419 4.9434 5.5623 6.3284 6.6130 6.8677 7.4961 8.0022 8.4284 8.6824 9.2468 9.3839 9.7100 10.4526 10.9250 12.5418 13.1732 13.6976 15.0311 21.0764 21.6964 22.2985 23.2328 23.6897 23.7862 24.2104 24.5279 24.9277 25.1904 25.2894 25.8865 26.0959 26.3224 26.6213 27.2722 27.4301 27.6466 28.0875 28.8220 29.0562 29.2366 29.9649 30.5741 31.1656 31.3515 31.7260 31.8522 32.0169 32.1671 32.2778 32.5388 32.9089 33.1912 33.3983 33.4215 34.0325 34.1302 34.7551 35.0816 35.3505 35.5925 36.3477 36.5182 37.4486 37.6761 37.7706 38.4904 40.0379 40.7471 41.5261 42.2918 45.0692 46.1850 46.6350 46.8647 47.0765 47.4803 47.8345 47.9166 47.9634 47.9871 48.1537 48.2588 48.3595 48.4467 48.4972 48.6287 48.7699 48.9142 49.0395 49.1942 49.2541 49.3868 49.7225 49.9303 50.2700 51.3455 51.3653 52.3441 52.7781 53.1620 53.7276 54.0972 54.9642 56.6718 62.6326 65.6635 66.5152 66.8887 67.4358 67.9013 68.1327 68.4759 69.0650 70.6923 72.8714 73.0907 73.5314 74.2528 74.5716 74.9686 75.5088 78.7735 79.0331 84.0635 87.3238 88.9653 89.1310 270.7122 687.8568 689.4993 692.2053 693.0968 695.5811 695.8871 698.5041 890.1390 890.9878 898.6036 -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 -0.912046 0.508643 0.504583 0.477761 -0.892231 0.470785 -0.767168 0.520195 0.472270 0.483000 -0.902742 0.474009 -0.887052 0.468616 0.468270 -0.905153 0.474288 0.474990 -0.911211 0.456716 0.461977 0.698173 -0.401588 -0.418608 -0.416474 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 0.4914 0.4954 0.5222 8.8922 0.5292 8.7672 0.4798 0.5277 0.5170 8.9027 0.5260 8.8871 0.5314 0.5317 8.9052 0.5257 0.5250 8.9112 0.5433 0.5380 4.3018 9.4016 9.4186 9.4165 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 0.5086 0.5046 0.4778 -0.8922 0.4708 -0.7672 0.5202 0.4723 0.4830 -0.9027 0.4740 -0.8871 0.4686 0.4683 -0.9052 0.4743 0.4750 -0.9112 0.4567 0.4620 0.6982 -0.4016 -0.4186 -0.4165 1.6724 0.7669 0.7721 0.7976 1.6643 0.7631 1.8808 0.7549 0.7914 0.7471 1.6691 0.7612 1.6637 0.7895 0.7654 1.6635 0.7600 0.8011 1.6398 0.7883 0.8115 3.6633 0.9970 0.9807 0.9923 1.6724 0.7669 0.7721 0.7976 1.6643 0.7631 1.8808 0.7549 0.7914 0.7471 1.6691 0.7612 1.6637 0.7895 0.7654 1.6635 0.7600 0.8011 1.6398 0.7883 0.8115 3.6633 0.9970 0.9807 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5231 0.5259 0.5541 0.2430 0.2449 0.1706 0.6271 0.7651 0.6994 0.1948 0.7386 0.8775 0.7586 0.7196 0.7674 0.1466 0.7600 0.6236 0.1764 0.7560 0.6669 0.9652 0.8725 0.8678 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009453868 -857.947600267051 15.05867 -14.39458 0.66409 4.18081 -2.56482 1.61600 -6.03415 4.49801 -1.53615 2.32641 5.91327 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2501,1.5982,-.7901;1.4309,1.7683,.2187;1.9392,.9106,-1.1523;.7716,2.3356,2.015;-.7507,2.8195,2.5432;-.9646,3.6352,2.0781;-.9862,.3495,-.925;.3421,1.1458,-.8512;-1.2956,2.1457,2.1117;-1.6392,.8364,-1.4399;1.6361,2.0046,1.6579;1.746,1.1311,2.0517;.5596,-3.404,-.1614;.2347,-2.6649,.3673;-.2253,-3.9341,-.3326;2.8252,-.1397,-1.6917;3.2361,.1956,-2.4964;2.1879,-.839,-1.9962;.9688,-1.9044,-2.4346;.2028,-1.32,-2.4073;.8449,-2.4896,-1.6567;-1.5347,-.2341,.2886;-2.528,-1.1751,.0234;-.4731,-.8562,.977;-2.1018,.7588,1.1278; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 789.3455262410 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.003e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2501,1.5982,-.7901;1.4309,1.7683,.2187;1.9392,.9106,-1.1523;.7716,2.3356,2.015;-.7507,2.8195,2.5432;-.9646,3.6352,2.0781;-.9862,.3495,-.925;.3421,1.1458,-.8512;-1.2956,2.1457,2.1117;-1.6392,.8364,-1.4399;1.6361,2.0046,1.6579;1.746,1.1311,2.0517;.5596,-3.404,-.1614;.2347,-2.6649,.3673;-.2253,-3.9341,-.3326;2.8252,-.1397,-1.6917;3.2361,.1956,-2.4964;2.1879,-.839,-1.9962;.9688,-1.9044,-2.4346;.2028,-1.32,-2.4073;.8449,-2.4896,-1.6567;-1.5347,-.2341,.2886;-2.528,-1.1751,.0234;-.4731,-.8562,.977;-2.1018,.7588,1.1278; 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 1765 GEPOL Volume 1161.0861 GEPOL Surface-area 868.0052 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02075051 789.34552624 -1647.36627675 -2762.05571768 1114.68944093 -0.07202337 -1710.73274304 852.71199253 2.00622573 50.999985254834 50.999985254834 101.999970509668 -54.241350048647 -4.634173909610 -58.875523958257 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 -681.5799 -681.5750 -681.3322 -531.3921 -530.5755 -530.5187 -530.4854 -530.4373 -530.2694 -530.2073 -191.8973 -35.4646 -34.2133 -34.0912 -31.8828 -30.7062 -30.5804 -30.3901 -30.1940 -29.9991 -29.8679 -17.3304 -17.1589 -17.0576 -16.3429 -16.2638 -16.2358 -16.1334 -15.9078 -15.7163 -15.0692 -14.9361 -13.6573 -13.1667 -13.0108 -12.9132 -12.6771 -12.5367 -12.4051 -12.3112 -12.1091 -11.8491 -11.8232 -11.3841 -11.0666 -10.6361 -10.3731 -10.2888 -10.2300 -10.1299 -10.0828 2.9971 3.6748 4.3381 4.5478 4.9447 5.5722 6.3196 6.6065 6.8702 7.5057 8.0208 8.4343 8.6836 9.2597 9.3897 9.7246 10.4601 10.9254 12.5867 13.1857 13.6906 15.0515 21.0859 21.7068 22.2914 23.2258 23.6899 23.7758 24.2223 24.5358 24.9257 25.1913 25.2796 25.8856 26.0865 26.3192 26.6212 27.2850 27.4292 27.6304 28.0937 28.8169 29.0596 29.2349 29.9550 30.5789 31.1692 31.3756 31.7318 31.8466 32.0326 32.1729 32.2744 32.5431 32.9034 33.1898 33.3778 33.4071 34.0317 34.1350 34.7618 35.0663 35.3541 35.6065 36.3490 36.5223 37.4592 37.6839 37.7804 38.4928 40.0283 40.7738 41.5428 42.3127 45.0816 46.2298 46.6643 46.8843 47.0857 47.4931 47.8348 47.9187 47.9674 47.9882 48.1547 48.2541 48.3630 48.4531 48.5071 48.6247 48.7745 48.9069 49.0258 49.2097 49.2621 49.3900 49.7316 49.9447 50.2603 51.3624 51.3748 52.3428 52.7754 53.1646 53.7407 54.1025 54.9825 56.6932 62.7180 65.6913 66.5125 66.8750 67.4180 67.8607 68.1760 68.4530 69.1139 70.7316 72.8919 73.0208 73.5604 74.3096 74.5834 74.9882 75.5269 78.8202 79.0532 84.1344 87.3164 89.0095 89.1353 270.7435 687.8634 689.4903 692.2411 693.1273 695.5886 695.9060 698.5191 890.1795 890.9865 898.6164 -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 -0.912557 0.508758 0.504489 0.477740 -0.892029 0.470719 -0.766064 0.520607 0.472158 0.483542 -0.902801 0.474141 -0.886789 0.468776 0.468353 -0.905269 0.474261 0.475125 -0.911429 0.456662 0.461953 0.696368 -0.402923 -0.417493 -0.416300 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 8.9126 0.4912 0.4955 0.5223 8.8920 0.5293 8.7661 0.4794 0.5278 0.5165 8.9028 0.5259 8.8868 0.5312 0.5316 8.9053 0.5257 0.5249 8.9114 0.5433 0.5380 4.3036 9.4029 9.4175 9.4163 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9126 0.5088 0.5045 0.4777 -0.8920 0.4707 -0.7661 0.5206 0.4722 0.4835 -0.9028 0.4741 -0.8868 0.4688 0.4684 -0.9053 0.4743 0.4751 -0.9114 0.4567 0.4620 0.6964 -0.4029 -0.4175 -0.4163 1.6716 0.7667 0.7722 0.7976 1.6646 0.7631 1.8822 0.7543 0.7914 0.7466 1.6689 0.7611 1.6643 0.7894 0.7654 1.6634 0.7601 0.8010 1.6394 0.7882 0.8117 3.6658 0.9948 0.9824 0.9923 1.6716 0.7667 0.7722 0.7976 1.6646 0.7631 1.8822 0.7543 0.7914 0.7466 1.6689 0.7611 1.6643 0.7894 0.7654 1.6634 0.7601 0.8010 1.6394 0.7882 0.8117 3.6658 0.9948 0.9824 0.9923 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5232 0.5257 0.5532 0.2427 0.2450 0.1704 0.6273 0.7651 0.6998 0.1949 0.7381 0.8796 0.7585 0.7191 0.7673 0.1477 0.7600 0.6233 0.1766 0.7562 0.6660 0.9632 0.8740 0.8684 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009461662 -857.947660768929 15.06765 -14.39640 0.67125 4.18839 -2.55668 1.63171 -6.05205 4.50645 -1.54560 2.34562 5.96210 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2447,1.5909,-.7889;1.4277,1.7579,.2198;1.9362,.9074,-1.155;.7738,2.3334,2.0151;-.7491,2.8207,2.5431;-.9598,3.6345,2.0735;-.9902,.3454,-.9249;.3361,1.138,-.8516;-1.2943,2.1459,2.1128;-1.6455,.8287,-1.4397;1.6372,2.003,1.6563;1.7527,1.1326,2.0551;.5574,-3.3934,-.1644;.2329,-2.6553,.3673;-.2287,-3.9228,-.3367;2.8281,-.139,-1.6909;3.2368,.1982,-2.4955;2.1927,-.8406,-1.994;.9741,-1.9013,-2.4329;.2093,-1.3166,-2.4095;.8465,-2.4862,-1.6553;-1.535,-.2345,.2894;-2.5282,-1.1787,.0253;-.4753,-.8537,.98;-2.1036,.7591,1.1263; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 789.7566873134 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 1.995e-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 0.022 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2447,1.5909,-.7889;1.4277,1.7579,.2198;1.9362,.9074,-1.155;.7738,2.3334,2.0151;-.7491,2.8207,2.5431;-.9598,3.6345,2.0735;-.9902,.3454,-.9249;.3361,1.138,-.8516;-1.2943,2.1459,2.1128;-1.6455,.8287,-1.4397;1.6372,2.003,1.6563;1.7527,1.1326,2.0551;.5574,-3.3934,-.1644;.2329,-2.6553,.3673;-.2287,-3.9228,-.3367;2.8281,-.139,-1.6909;3.2368,.1982,-2.4955;2.1927,-.8406,-1.994;.9741,-1.9013,-2.4329;.2093,-1.3166,-2.4095;.8465,-2.4862,-1.6553;-1.535,-.2345,.2894;-2.5282,-1.1787,.0253;-.4753,-.8537,.98;-2.1036,.7591,1.1263; 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 1160.6480 GEPOL Surface-area 867.5098 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02091921 789.75668731 -1647.77760653 -2762.87538264 1115.09777611 -0.07199918 -1710.74180224 852.72088303 2.00621544 50.999988666802 50.999988666802 101.999977333605 -54.242390885459 -4.634427722053 -58.876818607512 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 -681.5888 -681.5766 -681.3133 -531.3793 -530.5752 -530.5115 -530.4864 -530.4509 -530.2803 -530.1990 -191.8904 -35.4659 -34.2221 -34.0764 -31.8728 -30.7075 -30.5827 -30.3895 -30.1968 -30.0117 -29.8726 -17.3352 -17.1525 -17.0672 -16.3402 -16.2695 -16.2410 -16.1319 -15.9154 -15.7174 -15.0682 -14.9401 -13.6559 -13.1605 -13.0111 -12.9179 -12.6798 -12.5356 -12.4043 -12.3084 -12.1083 -11.8491 -11.8201 -11.3801 -11.0720 -10.6358 -10.3729 -10.2895 -10.2306 -10.1320 -10.0839 3.0019 3.6760 4.3402 4.5512 4.9460 5.5780 6.3168 6.6053 6.8739 7.5115 8.0397 8.4434 8.6882 9.2768 9.3948 9.7453 10.4672 10.9306 12.6248 13.1910 13.6782 15.0621 21.1056 21.7212 22.2760 23.2115 23.6897 23.7630 24.2270 24.5347 24.9271 25.1874 25.2685 25.8828 26.0789 26.3169 26.6254 27.2764 27.4297 27.6276 28.0945 28.8140 29.0674 29.2447 29.9472 30.5915 31.1624 31.3910 31.7366 31.8536 32.0450 32.1754 32.2836 32.5491 32.9016 33.1912 33.3628 33.4188 34.0298 34.1371 34.7686 35.0478 35.3555 35.6174 36.3495 36.5249 37.4621 37.6881 37.7802 38.5110 40.0235 40.7963 41.5450 42.3232 45.0967 46.2545 46.6745 46.9007 47.0928 47.5000 47.8336 47.9223 47.9672 47.9896 48.1546 48.2535 48.3648 48.4614 48.5048 48.6204 48.7807 48.9092 49.0222 49.2121 49.2651 49.3986 49.7319 49.9692 50.2636 51.3665 51.3864 52.3432 52.7657 53.1663 53.7411 54.1063 54.9822 56.7129 62.7928 65.6986 66.5264 66.8854 67.4188 67.8317 68.2134 68.4764 69.1486 70.7674 72.9065 73.0093 73.5865 74.3807 74.5961 75.0027 75.5719 78.8692 79.0863 84.1871 87.3120 89.0428 89.1284 270.7730 687.8771 689.4860 692.2619 693.1620 695.6094 695.9287 698.5498 890.2096 890.9754 898.6257 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 -0.913187 0.508780 0.504293 0.477690 -0.891954 0.470691 -0.764850 0.521061 0.472081 0.484034 -0.902685 0.474222 -0.886932 0.469187 0.468587 -0.905402 0.474166 0.475243 -0.911849 0.456577 0.462289 0.694996 -0.404547 -0.416290 -0.416202 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 8.9132 0.4912 0.4957 0.5223 8.8920 0.5293 8.7649 0.4789 0.5279 0.5160 8.9027 0.5258 8.8869 0.5308 0.5314 8.9054 0.5258 0.5248 8.9118 0.5434 0.5377 4.3050 9.4045 9.4163 9.4162 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 -0.9132 0.5088 0.5043 0.4777 -0.8920 0.4707 -0.7649 0.5211 0.4721 0.4840 -0.9027 0.4742 -0.8869 0.4692 0.4686 -0.9054 0.4742 0.4752 -0.9118 0.4566 0.4623 0.6950 -0.4045 -0.4163 -0.4162 1.6705 0.7666 0.7725 0.7977 1.6646 0.7631 1.8838 0.7537 0.7914 0.7462 1.6689 0.7610 1.6647 0.7891 0.7652 1.6633 0.7601 0.8009 1.6390 0.7883 0.8114 3.6677 0.9924 0.9841 0.9923 1.6705 0.7666 0.7725 0.7977 1.6646 0.7631 1.8838 0.7537 0.7914 0.7462 1.6689 0.7610 1.6647 0.7891 0.7652 1.6633 0.7601 0.8009 1.6390 0.7883 0.8114 3.6677 0.9924 0.9841 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5231 0.5255 0.5522 0.2425 0.2454 0.1702 0.6277 0.7651 0.7001 0.1952 0.7378 0.8815 0.7584 0.7183 0.7670 0.1486 0.7601 0.6227 0.1771 0.7564 0.6648 0.9609 0.8753 0.8688 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009471816 -857.947713352514 15.08052 -14.40276 0.67775 4.18669 -2.56577 1.62093 -6.06196 4.51474 -1.54721 2.34107 5.95053 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2359,1.574,-.7888;1.4195,1.7567,.2171;1.9324,.8903,-1.1447;.7806,2.3301,2.0153;-.7443,2.822,2.5425;-.9519,3.6328,2.0662;-.9978,.3363,-.9242;.3257,1.1207,-.8491;-1.2903,2.1459,2.1155;-1.6564,.8139,-1.4399;1.641,1.9973,1.6533;1.7599,1.1295,2.0563;.5532,-3.3726,-.1646;.228,-2.6309,.3623;-.2358,-3.8959,-.344;2.8348,-.1405,-1.692;3.2395,.2086,-2.4936;2.2003,-.8411,-2.0008;.9852,-1.9001,-2.4312;.2233,-1.3115,-2.4152;.8539,-2.4779,-1.6478;-1.5387,-.2368,.2918;-2.5322,-1.1862,.0316;-.4804,-.8505,.9846;-2.1086,.7596,1.1242; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 790.3311047192 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 1.978e-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:1.2359,1.574,-.7888;1.4195,1.7567,.2171;1.9324,.8903,-1.1447;.7806,2.3301,2.0153;-.7443,2.822,2.5425;-.9519,3.6328,2.0662;-.9978,.3363,-.9242;.3257,1.1207,-.8491;-1.2903,2.1459,2.1155;-1.6564,.8139,-1.4399;1.641,1.9973,1.6533;1.7599,1.1295,2.0563;.5532,-3.3726,-.1646;.228,-2.6309,.3623;-.2358,-3.8959,-.344;2.8348,-.1405,-1.692;3.2395,.2086,-2.4936;2.2003,-.8411,-2.0008;.9852,-1.9001,-2.4312;.2233,-1.3115,-2.4152;.8539,-2.4779,-1.6478;-1.5387,-.2368,.2918;-2.5322,-1.1862,.0316;-.4804,-.8505,.9846;-2.1086,.7596,1.1242; 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 1759 GEPOL Volume 1160.2827 GEPOL Surface-area 866.8744 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02116172 790.33110472 -1648.35226644 -2763.98969086 1115.63742442 -0.07210988 -1710.74586790 852.72470619 2.00621121 50.999989633519 50.999989633519 101.999979267038 -54.243190657235 -4.634748410140 -58.877939067375 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 -681.6002 -681.5760 -681.3047 -531.3708 -530.5707 -530.5034 -530.4888 -530.4588 -530.2828 -530.1943 -191.8825 -35.4693 -34.2362 -34.0584 -31.8571 -30.7069 -30.5867 -30.3908 -30.2006 -30.0254 -29.8697 -17.3418 -17.1415 -17.0870 -16.3349 -16.2731 -16.2418 -16.1374 -15.9203 -15.7203 -15.0686 -14.9441 -13.6514 -13.1533 -13.0100 -12.9279 -12.6830 -12.5300 -12.4058 -12.3057 -12.1126 -11.8515 -11.8181 -11.3784 -11.0811 -10.6309 -10.3693 -10.2887 -10.2324 -10.1337 -10.0836 3.0056 3.6771 4.3492 4.5531 4.9465 5.5804 6.3199 6.6103 6.8820 7.5150 8.0642 8.4490 8.6862 9.3057 9.4016 9.7772 10.4694 10.9516 12.6675 13.1998 13.6597 15.0737 21.1284 21.7227 22.2583 23.1884 23.6810 23.7518 24.2656 24.5324 24.9173 25.1848 25.2439 25.8650 26.0647 26.2941 26.6303 27.2625 27.4323 27.6282 28.0969 28.8090 29.0851 29.2383 29.9358 30.6223 31.1651 31.4312 31.7466 31.8753 32.0674 32.1854 32.2920 32.5598 32.8905 33.1935 33.3507 33.4419 34.0234 34.1527 34.7848 35.0370 35.3515 35.6517 36.3548 36.5200 37.4501 37.6990 37.7811 38.4871 40.0352 40.8498 41.5774 42.3029 45.1029 46.2666 46.6831 46.9314 47.0973 47.4967 47.8316 47.9315 47.9568 48.0040 48.1586 48.2539 48.3650 48.4782 48.5019 48.6223 48.7859 48.9060 49.0191 49.2021 49.2552 49.3969 49.7422 50.0083 50.2728 51.3846 51.4197 52.3395 52.7697 53.1724 53.7333 54.1107 54.9730 56.7242 62.8789 65.7100 66.6012 66.9047 67.4276 67.7748 68.2658 68.4668 69.1872 70.8204 72.9322 73.0404 73.6525 74.4270 74.6350 75.0396 75.6039 78.9251 79.1056 84.2480 87.3073 89.0580 89.1418 270.7996 687.9168 689.4930 692.3094 693.2264 695.6156 695.9766 698.5710 890.2442 890.9471 898.6379 -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 -0.914656 0.508710 0.504051 0.477657 -0.891696 0.470623 -0.762943 0.522105 0.471848 0.484751 -0.902499 0.474264 -0.887248 0.470009 0.468687 -0.905960 0.474001 0.475548 -0.912584 0.456466 0.462831 0.694009 -0.407431 -0.414361 -0.416183 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 8.9147 0.4913 0.4959 0.5223 8.8917 0.5294 8.7629 0.4779 0.5282 0.5152 8.9025 0.5257 8.8872 0.5300 0.5313 8.9060 0.5260 0.5245 8.9126 0.5435 0.5372 4.3060 9.4074 9.4144 9.4162 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 -0.9147 0.5087 0.5041 0.4777 -0.8917 0.4706 -0.7629 0.5221 0.4718 0.4848 -0.9025 0.4743 -0.8872 0.4700 0.4687 -0.9060 0.4740 0.4755 -0.9126 0.4565 0.4628 0.6940 -0.4074 -0.4144 -0.4162 1.6684 0.7669 0.7726 0.7977 1.6647 0.7632 1.8863 0.7523 0.7915 0.7456 1.6692 0.7610 1.6654 0.7889 0.7651 1.6624 0.7603 0.8004 1.6382 0.7882 0.8111 3.6691 0.9884 0.9871 0.9923 1.6684 0.7669 0.7726 0.7977 1.6647 0.7632 1.8863 0.7523 0.7915 0.7456 1.6692 0.7610 1.6654 0.7889 0.7651 1.6624 0.7603 0.8004 1.6382 0.7882 0.8111 3.6691 0.9884 0.9871 0.9923 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5236 0.5250 0.5495 0.2422 0.2459 0.1694 0.6284 0.7652 0.7009 0.1962 0.7372 0.8843 0.7585 0.7159 0.7668 0.1508 0.7602 0.6211 0.1783 0.7568 0.6623 0.9570 0.8762 0.8696 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009490936 -857.947740467357 15.11856 -14.43956 0.67900 4.21907 -2.57745 1.64163 -6.08676 4.53724 -1.54952 2.35733 5.99185 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2319,1.5689,-.7874;1.4177,1.7446,.219;1.9297,.8902,-1.1499;.7834,2.3299,2.0151;-.7423,2.8222,2.5427;-.9489,3.6314,2.0632;-1.0006,.3318,-.9241;.322,1.1147,-.8501;-1.2887,2.1454,2.1179;-1.6593,.8075,-1.4416;1.6433,1.9959,1.6529;1.7637,1.1301,2.0597;.5514,-3.3647,-.163;.2268,-2.62,.3596;-.2392,-3.8835,-.3462;2.8369,-.1394,-1.6914;3.241,.2116,-2.4927;2.2044,-.842,-2.001;.9909,-1.9007,-2.4321;.2296,-1.3102,-2.4215;.856,-2.4743,-1.6455;-1.5419,-.2381,.2936;-2.5353,-1.189,.0366;-.483,-.8492,.988;-2.1127,.7606,1.1228; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 790.3537656278 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 1.976e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2319,1.5689,-.7874;1.4177,1.7446,.219;1.9297,.8902,-1.1499;.7834,2.3299,2.0151;-.7423,2.8222,2.5427;-.9489,3.6314,2.0632;-1.0006,.3318,-.9241;.322,1.1147,-.8501;-1.2887,2.1454,2.1179;-1.6593,.8075,-1.4416;1.6433,1.9959,1.6529;1.7637,1.1301,2.0597;.5514,-3.3647,-.163;.2268,-2.62,.3596;-.2392,-3.8835,-.3462;2.8369,-.1394,-1.6914;3.241,.2116,-2.4927;2.2044,-.842,-2.001;.9909,-1.9007,-2.4321;.2296,-1.3102,-2.4215;.856,-2.4743,-1.6455;-1.5419,-.2381,.2936;-2.5353,-1.189,.0366;-.483,-.8492,.988;-2.1127,.7606,1.1228; 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 1759 GEPOL Volume 1160.3483 GEPOL Surface-area 866.9924 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02120533 790.35376563 -1648.37497095 -2764.02231916 1115.64734820 -0.07224318 -1710.74194217 852.72073685 2.00621595 50.999994181877 50.999994181877 101.999988363754 -54.242756133992 -4.634745500164 -58.877501634156 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 -681.6120 -681.5736 -681.3018 -531.3641 -530.5733 -530.4997 -530.4895 -530.4608 -530.2893 -530.1914 -191.8883 -35.4701 -34.2404 -34.0561 -31.8539 -30.7066 -30.5873 -30.3924 -30.2022 -30.0242 -29.8644 -17.3430 -17.1391 -17.0894 -16.3323 -16.2723 -16.2377 -16.1426 -15.9144 -15.7220 -15.0684 -14.9453 -13.6488 -13.1506 -13.0084 -12.9321 -12.6842 -12.5281 -12.4078 -12.3051 -12.1142 -11.8541 -11.8192 -11.3795 -11.0819 -10.6316 -10.3700 -10.2898 -10.2343 -10.1340 -10.0811 3.0050 3.6764 4.3526 4.5524 4.9464 5.5762 6.3217 6.6136 6.8822 7.5132 8.0650 8.4433 8.6831 9.3083 9.4000 9.7870 10.4706 10.9511 12.6587 13.1967 13.6536 15.0645 21.1472 21.7346 22.2478 23.1773 23.6851 23.7416 24.2641 24.5272 24.9193 25.1809 25.2337 25.8661 26.0638 26.2951 26.6393 27.2566 27.4357 27.6323 28.0989 28.8062 29.0885 29.2355 29.9318 30.6336 31.1699 31.4406 31.7456 31.8810 32.0690 32.1854 32.2907 32.5572 32.8950 33.1923 33.3421 33.4434 34.0187 34.1498 34.7870 35.0210 35.3486 35.6603 36.3492 36.5164 37.4471 37.6968 37.7604 38.5119 40.0301 40.8546 41.5979 42.3272 45.0909 46.2565 46.6761 46.9319 47.0936 47.5027 47.8288 47.9324 47.9532 48.0021 48.1586 48.2554 48.3646 48.4849 48.4980 48.6179 48.7894 48.9092 49.0192 49.1929 49.2559 49.4084 49.7432 50.0209 50.2744 51.3836 51.4145 52.3316 52.7630 53.1659 53.7364 54.1094 54.9689 56.7178 62.8604 65.7081 66.6396 66.8964 67.4190 67.7463 68.2675 68.4708 69.1972 70.8134 72.9371 73.0712 73.6484 74.4144 74.6198 75.0211 75.6093 78.9452 79.1292 84.2430 87.3041 89.0543 89.1363 270.7851 687.9306 689.4905 692.3316 693.2380 695.6239 695.9897 698.5949 890.2329 890.9454 898.6308 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.914846 0.508679 0.503866 0.477587 -0.891520 0.470626 -0.763223 0.522265 0.471757 0.484880 -0.902452 0.474312 -0.887511 0.470249 0.468690 -0.905911 0.473923 0.475484 -0.912420 0.456335 0.462848 0.694621 -0.407563 -0.414499 -0.416177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9148 0.4913 0.4961 0.5224 8.8915 0.5294 8.7632 0.4777 0.5282 0.5151 8.9025 0.5257 8.8875 0.5298 0.5313 8.9059 0.5261 0.5245 8.9124 0.5437 0.5372 4.3054 9.4076 9.4145 9.4162 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9148 0.5087 0.5039 0.4776 -0.8915 0.4706 -0.7632 0.5223 0.4718 0.4849 -0.9025 0.4743 -0.8875 0.4702 0.4687 -0.9059 0.4739 0.4755 -0.9124 0.4563 0.4628 0.6946 -0.4076 -0.4145 -0.4162 1.6678 0.7668 0.7729 0.7978 1.6649 0.7631 1.8860 0.7521 0.7915 0.7455 1.6692 0.7610 1.6653 0.7889 0.7651 1.6627 0.7604 0.8005 1.6384 0.7882 0.8110 3.6683 0.9883 0.9871 0.9923 1.6678 0.7668 0.7729 0.7978 1.6649 0.7631 1.8860 0.7521 0.7915 0.7455 1.6692 0.7610 1.6653 0.7889 0.7651 1.6627 0.7604 0.8005 1.6384 0.7882 0.8110 3.6683 0.9883 0.9871 0.9923 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5236 0.5249 0.5491 0.2421 0.2463 0.1692 0.6287 0.7652 0.7013 0.1964 0.7371 0.8842 0.7585 0.7151 0.7668 0.1513 0.7602 0.6208 0.1786 0.7571 0.6618 0.9568 0.8753 0.8700 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009493937 -857.947769602901 15.14695 -14.46631 0.68065 4.22703 -2.58286 1.64416 -6.11525 4.54941 -1.56584 2.37032 6.02487 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2307,1.5681,-.7869;1.4172,1.7413,.2195;1.9291,.8914,-1.1521;.7836,2.3269,2.017;-.7414,2.8215,2.5435;-.9464,3.6305,2.063;-1.0012,.3277,-.9242;.322,1.1124,-.8498;-1.2884,2.1454,2.1191;-1.6576,.8038,-1.4449;1.6442,1.9956,1.6534;1.7669,1.1298,2.0598;.55,-3.3581,-.1623;.2275,-2.6147,.3626;-.2402,-3.8767,-.3437;2.8385,-.1375,-1.6913;3.2395,.2128,-2.4945;2.2084,-.844,-1.998;.9949,-1.9008,-2.4367;.2321,-1.3117,-2.4281;.8575,-2.4751,-1.651;-1.5465,-.2392,.2956;-2.5393,-1.1893,.0414;-.4864,-.849,.9927;-2.1179,.7627,1.1206; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 790.1043492351 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 1.981e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2307,1.5681,-.7869;1.4172,1.7413,.2195;1.9291,.8914,-1.1521;.7836,2.3269,2.017;-.7414,2.8215,2.5435;-.9464,3.6305,2.063;-1.0012,.3277,-.9242;.322,1.1124,-.8498;-1.2884,2.1454,2.1191;-1.6576,.8038,-1.4449;1.6442,1.9956,1.6534;1.7669,1.1298,2.0598;.55,-3.3581,-.1623;.2275,-2.6147,.3626;-.2402,-3.8767,-.3437;2.8385,-.1375,-1.6913;3.2395,.2128,-2.4945;2.2084,-.844,-1.998;.9949,-1.9008,-2.4367;.2321,-1.3117,-2.4281;.8575,-2.4751,-1.651;-1.5465,-.2392,.2956;-2.5393,-1.1893,.0414;-.4864,-.849,.9927;-2.1179,.7627,1.1206; 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 1759 GEPOL Volume 1160.6837 GEPOL Surface-area 867.3796 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02113997 790.10434924 -1648.12548920 -2763.52879992 1115.40331071 -0.07221604 -1710.73772749 852.71658752 2.00622077 50.999995009049 50.999995009049 101.999990018099 -54.242179461295 -4.634605711003 -58.876785172298 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 -681.5957 -681.5755 -681.3287 -531.3762 -530.5656 -530.5019 -530.4948 -530.4664 -530.2670 -530.1968 -191.8908 -35.4677 -34.2330 -34.0694 -31.8601 -30.7058 -30.5892 -30.3956 -30.2005 -30.0092 -29.8613 -17.3367 -17.1415 -17.0876 -16.3305 -16.2659 -16.2338 -16.1491 -15.9116 -15.7234 -15.0681 -14.9421 -13.6471 -13.1518 -13.0118 -12.9321 -12.6819 -12.5294 -12.4098 -12.3082 -12.1131 -11.8528 -11.8225 -11.3835 -11.0753 -10.6311 -10.3706 -10.2914 -10.2365 -10.1293 -10.0785 3.0040 3.6760 4.3544 4.5521 4.9458 5.5724 6.3232 6.6168 6.8790 7.5091 8.0544 8.4368 8.6800 9.3004 9.3877 9.7814 10.4656 10.9420 12.6245 13.1916 13.6648 15.0495 21.1556 21.7354 22.2397 23.1749 23.6903 23.7467 24.2597 24.5265 24.9206 25.1773 25.2318 25.8664 26.0668 26.2967 26.6451 27.2479 27.4388 27.6406 28.0964 28.8122 29.0904 29.2357 29.9348 30.6411 31.1690 31.4282 31.7402 31.8865 32.0572 32.1760 32.2916 32.5450 32.9006 33.1903 33.3447 33.4387 34.0157 34.1506 34.7879 35.0090 35.3432 35.6632 36.3438 36.5125 37.4407 37.6927 37.7495 38.5178 40.0305 40.8413 41.6100 42.3335 45.0699 46.2328 46.6678 46.9198 47.0827 47.4991 47.8291 47.9307 47.9502 47.9971 48.1594 48.2573 48.3618 48.4832 48.4918 48.6097 48.7889 48.9123 49.0162 49.1875 49.2592 49.4113 49.7394 50.0162 50.2740 51.3774 51.4086 52.3289 52.7582 53.1632 53.7387 54.1031 54.9639 56.6960 62.7907 65.6962 66.6526 66.8808 67.4108 67.7261 68.2415 68.4875 69.1705 70.7889 72.9334 73.1098 73.6325 74.3994 74.5849 74.9954 75.5866 78.9212 79.1251 84.2038 87.3102 89.0483 89.1231 270.7586 687.9258 689.4850 692.3186 693.2244 695.6192 695.9713 698.5889 890.2048 890.9530 898.6190 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 -0.914755 0.508663 0.503903 0.477573 -0.891418 0.470662 -0.764112 0.522204 0.471771 0.484646 -0.902474 0.474239 -0.887690 0.470221 0.468666 -0.905884 0.473953 0.475462 -0.912357 0.456301 0.462923 0.695785 -0.406649 -0.415387 -0.416245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9148 0.4913 0.4961 0.5224 8.8914 0.5293 8.7641 0.4778 0.5282 0.5154 8.9025 0.5258 8.8877 0.5298 0.5313 8.9059 0.5260 0.5245 8.9124 0.5437 0.5371 4.3042 9.4066 9.4154 9.4162 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9148 0.5087 0.5039 0.4776 -0.8914 0.4707 -0.7641 0.5222 0.4718 0.4846 -0.9025 0.4742 -0.8877 0.4702 0.4687 -0.9059 0.4740 0.4755 -0.9124 0.4563 0.4629 0.6958 -0.4066 -0.4154 -0.4162 1.6679 0.7669 0.7729 0.7978 1.6650 0.7631 1.8849 0.7522 0.7915 0.7457 1.6691 0.7610 1.6650 0.7890 0.7651 1.6628 0.7604 0.8005 1.6386 0.7882 0.8109 3.6669 0.9897 0.9861 0.9922 1.6679 0.7669 0.7729 0.7978 1.6650 0.7631 1.8849 0.7522 0.7915 0.7457 1.6691 0.7610 1.6650 0.7890 0.7651 1.6628 0.7604 0.8005 1.6386 0.7882 0.8109 3.6669 0.9897 0.9861 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5237 0.5249 0.5492 0.2420 0.2464 0.1692 0.6287 0.7652 0.7015 0.1965 0.7373 0.8830 0.7585 0.7149 0.7668 0.1509 0.7602 0.6209 0.1785 0.7573 0.6620 0.9581 0.8738 0.8701 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009488279 -857.947782481693 15.18430 -14.49871 0.68558 4.21976 -2.58666 1.63310 -6.13600 4.56506 -1.57094 2.36747 6.01763 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2307,1.5681,-.7869;1.4172,1.7413,.2195;1.9291,.8914,-1.1521;.7836,2.3269,2.017;-.7414,2.8215,2.5435;-.9464,3.6305,2.063;-1.0012,.3277,-.9242;.322,1.1124,-.8498;-1.2884,2.1454,2.1191;-1.6576,.8038,-1.4449;1.6442,1.9956,1.6534;1.7669,1.1298,2.0598;.55,-3.3581,-.1623;.2275,-2.6147,.3626;-.2402,-3.8767,-.3437;2.8385,-.1375,-1.6913;3.2395,.2128,-2.4945;2.2084,-.844,-1.998;.9949,-1.9008,-2.4367;.2321,-1.3117,-2.4281;.8575,-2.4751,-1.651;-1.5465,-.2392,.2956;-2.5393,-1.1893,.0414;-.4864,-.849,.9927;-2.1179,.7627,1.1206; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 790.1043492351 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 1.981e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.2307,1.5681,-.7869;1.4172,1.7413,.2195;1.9291,.8914,-1.1521;.7836,2.3269,2.017;-.7414,2.8215,2.5435;-.9464,3.6305,2.063;-1.0012,.3277,-.9242;.322,1.1124,-.8498;-1.2884,2.1454,2.1191;-1.6576,.8038,-1.4449;1.6442,1.9956,1.6534;1.7669,1.1298,2.0598;.55,-3.3581,-.1623;.2275,-2.6147,.3626;-.2402,-3.8767,-.3437;2.8385,-.1375,-1.6913;3.2395,.2128,-2.4945;2.2084,-.844,-1.998;.9949,-1.9008,-2.4367;.2321,-1.3117,-2.4281;.8575,-2.4751,-1.651;-1.5465,-.2392,.2956;-2.5393,-1.1893,.0414;-.4864,-.849,.9927;-2.1179,.7627,1.1206; 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 1759 GEPOL Volume 1160.6837 GEPOL Surface-area 867.3796 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02113548 790.10434924 -1648.12548472 -2763.52929788 1115.40381316 -0.07219905 -1710.73759660 852.71646111 2.00622091 50.999994967580 50.999994967580 101.999989935160 -54.242202892664 -4.634607695713 -58.876810588377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6150 -681.5757 -681.3030 -531.3620 -530.5783 -530.5040 -530.4880 -530.4449 -530.3011 -530.1979 -191.8996 -35.4692 -34.2379 -34.0645 -31.8564 -30.7068 -30.5865 -30.3919 -30.2021 -30.0174 -29.8639 -17.3407 -17.1397 -17.0865 -16.3307 -16.2690 -16.2347 -16.1439 -15.9119 -15.7243 -15.0686 -14.9443 -13.6486 -13.1525 -13.0122 -12.9321 -12.6830 -12.5297 -12.4063 -12.3070 -12.1144 -11.8548 -11.8215 -11.3821 -11.0803 -10.6324 -10.3715 -10.2910 -10.2298 -10.1356 -10.0816 3.0034 3.6762 4.3552 4.5502 4.9455 5.5713 6.3239 6.6176 6.8785 7.5087 8.0541 8.4364 8.6787 9.3002 9.3873 9.7812 10.4661 10.9393 12.6180 13.1881 13.6619 15.0456 21.1558 21.7351 22.2399 23.1763 23.6909 23.7480 24.2596 24.5252 24.9206 25.1763 25.2313 25.8655 26.0680 26.2973 26.6450 27.2484 27.4386 27.6410 28.0952 28.8110 29.0911 29.2357 29.9320 30.6407 31.1694 31.4298 31.7388 31.8870 32.0572 32.1765 32.2923 32.5448 32.8994 33.1898 33.3428 33.4384 34.0168 34.1507 34.7877 35.0081 35.3450 35.6635 36.3431 36.5121 37.4401 37.6928 37.7475 38.5172 40.0289 40.8376 41.6097 42.3332 45.0675 46.2308 46.6681 46.9219 47.0834 47.4997 47.8277 47.9297 47.9534 47.9966 48.1593 48.2566 48.3601 48.4814 48.4953 48.6094 48.7888 48.9078 49.0144 49.1869 49.2602 49.4097 49.7387 50.0184 50.2750 51.3758 51.4047 52.3273 52.7582 53.1613 53.7400 54.1030 54.9647 56.6921 62.7826 65.6935 66.6551 66.8761 67.4061 67.7265 68.2418 68.4851 69.1698 70.7847 72.9305 73.1148 73.6327 74.3981 74.5834 74.9938 75.5855 78.9216 79.1266 84.1960 87.3084 89.0444 89.1205 270.7508 687.9313 689.4875 692.3203 693.2177 695.6143 695.9600 698.5954 890.1964 890.9651 898.6199 -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 -0.914600 0.508598 0.503886 0.477569 -0.891327 0.470648 -0.764547 0.522160 0.471736 0.484676 -0.902524 0.474268 -0.887631 0.470219 0.468579 -0.905877 0.473949 0.475465 -0.912294 0.456261 0.462913 0.695992 -0.406235 -0.415682 -0.416201 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9146 0.4914 0.4961 0.5224 8.8913 0.5294 8.7645 0.4778 0.5283 0.5153 8.9025 0.5257 8.8876 0.5298 0.5314 8.9059 0.5261 0.5245 8.9123 0.5437 0.5371 4.3040 9.4062 9.4157 9.4162 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9146 0.5086 0.5039 0.4776 -0.8913 0.4706 -0.7645 0.5222 0.4717 0.4847 -0.9025 0.4743 -0.8876 0.4702 0.4686 -0.9059 0.4739 0.4755 -0.9123 0.4563 0.4629 0.6960 -0.4062 -0.4157 -0.4162 1.6680 0.7669 0.7730 0.7978 1.6651 0.7631 1.8845 0.7523 0.7915 0.7456 1.6691 0.7610 1.6651 0.7891 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