Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3968,-1.4916,.4796;1.9473,-2.702,.8688;2.3591,-.4864,.5289;.8741,-1.6003,-.8061;.307,-1.1468,1.449;.1462,-.1419,1.6969;-.6189,-1.5633,1.2401;2.1466,1.2171,-.7365;-1.3641,1.1255,-2.0776;-1.9602,-2.0798,.9225;-2.4982,-1.2671,.7267;-.2252,1.1662,2.1377;-.2575,1.8367,1.4033;-1.874,-2.5424,.0812;.3921,1.5081,2.7873;1.8324,1.9321,-1.303;2.6241,2.3665,-1.6364;-2.0841,1.5125,-1.5179;-2.641,2.0266,-2.1107;-.378,2.8983,.1759;.453,2.7355,-.3026;-1.0608,2.5015,-.4025;.0116,.5757,-2.9036;.1349,-.3242,-2.5862;.7065,1.0865,-2.4438;-3.3078,.1637,.4999;-2.9022,.5945,-.2824;-2.9962,.6894,1.242; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.6072854160 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 1.972e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.032 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3968,-1.4916,.4796;1.9473,-2.702,.8688;2.3591,-.4864,.5289;.8741,-1.6003,-.8061;.307,-1.1468,1.449;.1462,-.1419,1.6969;-.6189,-1.5633,1.2401;2.1466,1.2171,-.7365;-1.3641,1.1255,-2.0776;-1.9602,-2.0798,.9225;-2.4982,-1.2671,.7267;-.2252,1.1662,2.1377;-.2575,1.8367,1.4033;-1.874,-2.5424,.0812;.3921,1.5081,2.7873;1.8324,1.9321,-1.303;2.6241,2.3665,-1.6364;-2.0841,1.5125,-1.5179;-2.641,2.0266,-2.1107;-.378,2.8983,.1759;.453,2.7355,-.3026;-1.0608,2.5015,-.4025;.0116,.5757,-2.9036;.1349,-.3242,-2.5862;.7065,1.0865,-2.4438;-3.3078,.1637,.4999;-2.9022,.5945,-.2824;-2.9962,.6894,1.242; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1992 GEPOL Volume 1264.7707 GEPOL Surface-area 932.3712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31413878 937.60728542 -1871.92142420 -3162.88961106 1290.96818686 -0.07513918 -1862.88499101 928.57085223 2.00618508 55.999913263214 55.999913263214 111.999826526428 -59.260816755319 -5.084520717722 -64.345337473041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8162 -681.6878 -681.5191 -530.9831 -530.7681 -530.5004 -530.4890 -530.3945 -530.2467 -530.2167 -530.0458 -192.2382 -35.7466 -34.4835 -34.3338 -31.3711 -30.7870 -30.6158 -30.5135 -30.2980 -30.0327 -29.9541 -29.7115 -17.7531 -17.2499 -16.4931 -16.3631 -16.3315 -16.2084 -16.1322 -15.9949 -15.9069 -15.8209 -15.3284 -15.1063 -13.6987 -13.3389 -13.1591 -13.0015 -12.8923 -12.6395 -12.5677 -12.2380 -12.1142 -12.0955 -11.9236 -11.5589 -11.5025 -11.1990 -10.5244 -10.4639 -10.3297 -10.2506 -10.1288 -10.0914 -9.9975 2.7237 3.7314 4.2776 4.3893 5.0999 5.4952 5.9486 6.4450 6.8935 7.0643 7.6581 8.0383 8.2705 8.6692 8.7661 9.2682 9.4203 9.8268 10.3157 10.6699 11.5057 13.2784 13.9461 15.0053 21.5884 22.5130 22.7397 23.1706 23.2649 23.3546 23.9099 24.1791 24.6328 25.0798 25.3049 25.4402 25.5246 26.1357 26.6082 26.8441 27.3302 27.5288 27.7056 28.0511 28.4781 28.8311 29.3887 29.5337 30.0310 30.2265 30.6045 30.8702 31.2318 31.4532 31.9057 32.0887 32.3300 32.3710 32.6168 32.8769 33.0646 33.4655 33.7118 33.7509 34.1532 34.2584 34.6786 34.6969 35.1212 35.3694 35.8757 36.5236 36.6715 37.1404 37.5061 38.2388 38.3733 40.2154 40.7839 41.3273 41.8830 45.1219 45.7386 45.9140 47.1392 47.6956 47.7630 47.8915 48.0300 48.1114 48.1381 48.1597 48.3353 48.3580 48.4477 48.5706 48.6073 48.6671 48.7733 48.8743 48.9318 49.0983 49.1789 49.3088 49.3996 49.8076 50.2311 50.8003 51.5392 51.9192 52.0802 52.3572 53.0347 53.3955 53.6470 54.4905 54.6397 55.0073 56.0643 60.4464 66.0649 66.0845 67.1335 67.9336 68.1752 68.7578 69.0262 69.5196 70.0065 70.1471 70.5383 72.8548 73.8772 74.4957 74.8526 75.1765 75.5257 76.2774 77.3854 80.8806 82.5134 88.0541 88.8721 89.0728 270.4423 686.6382 690.0377 691.8144 692.7030 694.2457 695.9855 696.6072 698.9539 890.3301 890.9705 899.1207 -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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.709869 -0.388079 -0.400197 -0.398666 -0.822116 0.529942 0.525190 0.476711 0.473712 -0.909222 0.476919 -0.913476 0.479113 0.473371 0.475712 -0.867258 0.482062 -0.897808 0.471746 -0.933790 0.458612 0.460460 -0.908419 0.458892 0.464834 -0.909593 0.471380 0.460099 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2901 9.3881 9.4002 9.3987 8.8221 0.4701 0.4748 0.5233 0.5263 8.9092 0.5231 8.9135 0.5209 0.5266 0.5243 8.8673 0.5179 8.8978 0.5283 8.9338 0.5414 0.5395 8.9084 0.5411 0.5352 8.9096 0.5286 0.5399 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7099 -0.3881 -0.4002 -0.3987 -0.8221 0.5299 0.5252 0.4767 0.4737 -0.9092 0.4769 -0.9135 0.4791 0.4734 0.4757 -0.8673 0.4821 -0.8978 0.4717 -0.9338 0.4586 0.4605 -0.9084 0.4589 0.4648 -0.9096 0.4714 0.4601 3.6532 1.0114 1.0042 1.0073 1.8054 0.7383 0.7449 0.7762 0.8013 1.6594 0.7994 1.6535 0.8000 0.7624 0.7593 1.7255 0.7536 1.6945 0.7621 1.6216 0.8078 0.8108 1.6438 0.7870 0.8048 1.6433 0.8009 0.7756 3.6532 1.0114 1.0042 1.0073 1.8054 0.7383 0.7449 0.7762 0.8013 1.6594 0.7994 1.6535 0.8000 0.7624 0.7593 1.7255 0.7536 1.6945 0.7621 1.6216 0.8078 0.8108 1.6438 0.7870 0.8048 1.6433 0.8009 0.7756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9845 0.9098 0.9353 0.7674 0.4838 0.5005 0.2446 0.2386 0.7142 0.6258 0.1722 0.6188 0.7585 0.1785 0.6002 0.7574 0.1972 0.7519 0.1065 0.1233 0.7603 0.1318 0.1358 0.7007 0.6787 0.7551 0.6808 0.6640 0.7682 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011434774 -934.229785065221 -15.55721 15.16041 -0.39679 17.56527 -14.59524 2.97003 -4.34844 3.16406 -1.18437 3.22200 8.18967 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3989,-1.4993,.485;1.9395,-2.7163,.8721;2.3675,-.4976,.5433;.886,-1.6052,-.8071;.3066,-1.149,1.4486;.1469,-.1433,1.6979;-.6189,-1.5663,1.2355;2.1554,1.2276,-.7326;-1.3672,1.1277,-2.0775;-1.9602,-2.086,.9212;-2.5022,-1.2729,.7343;-.2268,1.1679,2.1393;-.2732,1.839,1.4016;-1.88,-2.5414,.0756;.406,1.5123,2.7784;1.8338,1.9364,-1.3027;2.6226,2.3731,-1.6403;-2.0884,1.5135,-1.5199;-2.6436,2.0268,-2.1151;-.3794,2.9024,.1702;.4512,2.737,-.3083;-1.0613,2.5035,-.4078;.0096,.5798,-2.905;.132,-.3191,-2.5833;.7048,1.0894,-2.4443;-3.3023,.1626,.5018;-2.8929,.5954,-.2776;-3.001,.6925,1.2472; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.4318537077 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 1.988e-02 Time for diagonalization 0.010 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 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.3989,-1.4993,.485;1.9395,-2.7163,.8721;2.3675,-.4976,.5433;.886,-1.6052,-.8071;.3066,-1.149,1.4486;.1469,-.1433,1.6979;-.6189,-1.5663,1.2355;2.1554,1.2276,-.7326;-1.3672,1.1277,-2.0775;-1.9602,-2.086,.9212;-2.5022,-1.2729,.7343;-.2268,1.1679,2.1393;-.2732,1.839,1.4016;-1.88,-2.5414,.0756;.406,1.5123,2.7784;1.8338,1.9364,-1.3027;2.6226,2.3731,-1.6403;-2.0884,1.5135,-1.5199;-2.6436,2.0268,-2.1151;-.3794,2.9024,.1702;.4512,2.737,-.3083;-1.0613,2.5035,-.4078;.0096,.5798,-2.905;.132,-.3191,-2.5833;.7048,1.0894,-2.4443;-3.3023,.1626,.5018;-2.8929,.5954,-.2776;-3.001,.6925,1.2472; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1992 GEPOL Volume 1266.3549 GEPOL Surface-area 934.1671 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31396067 936.43185371 -1870.74581438 -3160.56364711 1289.81783272 -0.07559895 -1862.85436592 928.54040524 2.00621788 55.999905549927 55.999905549927 111.999811099854 -59.256654297276 -5.083885021454 -64.340539318730 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8060 -681.6802 -681.5162 -531.0031 -530.7766 -530.5352 -530.4926 -530.3951 -530.2535 -530.2250 -530.0490 -192.2496 -35.7204 -34.4628 -34.3155 -31.3654 -30.7898 -30.6011 -30.5103 -30.2936 -30.0322 -29.9493 -29.7109 -17.7464 -17.2465 -16.4814 -16.3342 -16.3091 -16.2082 -16.1188 -15.9912 -15.8988 -15.8121 -15.3078 -15.0872 -13.6930 -13.3350 -13.1628 -12.9885 -12.8830 -12.6427 -12.5681 -12.2350 -12.1059 -12.0962 -11.9212 -11.5522 -11.5072 -11.2046 -10.5290 -10.4665 -10.3359 -10.2542 -10.1304 -10.0881 -9.9961 2.7101 3.7173 4.2550 4.3852 5.0828 5.4815 5.9259 6.4370 6.8726 7.0563 7.6340 8.0374 8.2514 8.6547 8.7527 9.2557 9.3795 9.8189 10.2694 10.6451 11.5042 13.2276 13.9269 14.9598 21.5702 22.5134 22.7324 23.1586 23.2624 23.3642 23.9074 24.1714 24.5943 25.0867 25.3108 25.4422 25.5150 26.1516 26.5932 26.8549 27.3267 27.5444 27.6993 28.0599 28.4993 28.8317 29.3955 29.5277 30.0096 30.2202 30.5655 30.8597 31.2211 31.4378 31.8765 32.0951 32.3374 32.3561 32.5897 32.8738 33.0557 33.4517 33.6851 33.7388 34.1319 34.2490 34.6555 34.6864 35.1188 35.3588 35.8430 36.5195 36.6502 37.1051 37.5178 38.2344 38.4095 40.2054 40.7634 41.3164 41.8537 45.0688 45.7350 45.8776 47.1174 47.6965 47.7571 47.8946 48.0290 48.1056 48.1445 48.1575 48.3294 48.3488 48.4516 48.5609 48.6131 48.6601 48.7689 48.8319 48.9187 49.0729 49.1647 49.2865 49.3844 49.7457 50.1985 50.8166 51.4983 51.9146 52.0269 52.3447 52.9918 53.3895 53.6237 54.4879 54.6665 54.9926 56.0601 60.4595 65.9487 65.9815 67.0583 67.9148 68.1770 68.7259 69.0298 69.4627 69.8851 70.0865 70.5047 72.8155 73.8376 74.5116 74.8747 75.1636 75.5189 76.0820 77.2851 80.7489 82.4841 87.9510 88.8757 88.9820 270.3753 686.5943 690.0105 691.7686 692.6808 694.2143 695.9803 696.5587 698.9075 890.2827 890.9395 899.0525 -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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.712433 -0.389201 -0.402128 -0.400293 -0.821380 0.529652 0.525453 0.476484 0.473691 -0.909059 0.477102 -0.913771 0.478908 0.473364 0.475915 -0.866191 0.482167 -0.897660 0.471830 -0.933599 0.458537 0.460423 -0.908042 0.458735 0.464757 -0.909905 0.471491 0.460286 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2876 9.3892 9.4021 9.4003 8.8214 0.4703 0.4745 0.5235 0.5263 8.9091 0.5229 8.9138 0.5211 0.5266 0.5241 8.8662 0.5178 8.8977 0.5282 8.9336 0.5415 0.5396 8.9080 0.5413 0.5352 8.9099 0.5285 0.5397 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7124 -0.3892 -0.4021 -0.4003 -0.8214 0.5297 0.5255 0.4765 0.4737 -0.9091 0.4771 -0.9138 0.4789 0.4734 0.4759 -0.8662 0.4822 -0.8977 0.4718 -0.9336 0.4585 0.4604 -0.9080 0.4587 0.4648 -0.9099 0.4715 0.4603 3.6501 1.0102 1.0012 1.0052 1.8066 0.7388 0.7445 0.7757 0.8013 1.6600 0.7992 1.6537 0.8000 0.7623 0.7591 1.7267 0.7534 1.6946 0.7621 1.6221 0.8080 0.8108 1.6442 0.7869 0.8047 1.6429 0.8007 0.7754 3.6501 1.0102 1.0012 1.0052 1.8066 0.7388 0.7445 0.7757 0.8013 1.6600 0.7992 1.6537 0.8000 0.7623 0.7591 1.7267 0.7534 1.6946 0.7621 1.6221 0.8080 0.8108 1.6442 0.7869 0.8047 1.6429 0.8007 0.7754 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9830 0.9092 0.9336 0.7690 0.4839 0.4997 0.2449 0.2389 0.7164 0.6261 0.1720 0.6190 0.7586 0.1782 0.6002 0.7572 0.1972 0.7518 0.1067 0.1226 0.7603 0.1317 0.1358 0.7007 0.6788 0.7554 0.6814 0.6637 0.7682 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011412535 -934.229913049639 -15.59253 15.17688 -0.41565 17.65920 -14.65424 3.00497 -4.39597 3.20266 -1.19332 3.25985 8.28587 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4013,-1.5104,.4963;1.9275,-2.7351,.8846;2.3767,-.5128,.5672;.9026,-1.6137,-.8043;.3034,-1.1519,1.448;.1435,-.1454,1.6941;-.621,-1.5728,1.2319;2.17,1.2417,-.7281;-1.3732,1.1318,-2.0783;-1.961,-2.0935,.9168;-2.4976,-1.2756,.7331;-.2274,1.1709,2.1359;-.2784,1.8365,1.3905;-1.8857,-2.5431,.0675;.4261,1.5151,2.7582;1.8358,1.9431,-1.3001;2.6189,2.3851,-1.645;-2.0962,1.5145,-1.5221;-2.65,2.0274,-2.1191;-.3842,2.9065,.1645;.4465,2.7391,-.3139;-1.0651,2.509,-.4156;.0067,.5857,-2.9054;.1285,-.3119,-2.5787;.7018,1.0943,-2.4436;-3.2948,.1612,.5086;-2.8873,.5996,-.269;-3.0038,.6951,1.2565; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.1228760044 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.001e-02 Time for diagonalization 0.014 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 0.024 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4013,-1.5104,.4963;1.9275,-2.7351,.8846;2.3767,-.5128,.5672;.9026,-1.6137,-.8043;.3034,-1.1519,1.448;.1435,-.1454,1.6941;-.621,-1.5728,1.2319;2.17,1.2417,-.7281;-1.3732,1.1318,-2.0783;-1.961,-2.0935,.9168;-2.4976,-1.2756,.7331;-.2274,1.1709,2.1359;-.2784,1.8365,1.3905;-1.8857,-2.5431,.0675;.4261,1.5151,2.7582;1.8358,1.9431,-1.3001;2.6189,2.3851,-1.645;-2.0962,1.5145,-1.5221;-2.65,2.0274,-2.1191;-.3842,2.9065,.1645;.4465,2.7391,-.3139;-1.0651,2.509,-.4156;.0067,.5857,-2.9054;.1285,-.3119,-2.5787;.7018,1.0943,-2.4436;-3.2948,.1612,.5086;-2.8873,.5996,-.269;-3.0038,.6951,1.2565; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1991 GEPOL Volume 1268.2960 GEPOL Surface-area 936.4788 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31356152 935.12287600 -1869.43643752 -3157.95794904 1288.52151151 -0.07634155 -1862.82727951 928.51371799 2.00624637 55.999889543523 55.999889543523 111.999779087046 -59.253153803267 -5.083281446621 -64.336435249888 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7875 -681.6669 -681.5138 -531.0150 -530.7859 -530.5435 -530.4980 -530.3982 -530.2608 -530.2288 -530.0559 -192.2568 -35.6865 -34.4356 -34.2934 -31.3641 -30.7915 -30.5937 -30.5089 -30.2923 -30.0340 -29.9472 -29.7120 -17.7401 -17.2438 -16.4641 -16.3192 -16.2731 -16.2060 -16.0995 -15.9924 -15.8902 -15.8057 -15.2831 -15.0615 -13.6849 -13.3266 -13.1665 -12.9711 -12.8699 -12.6452 -12.5704 -12.2359 -12.0992 -12.0931 -11.9207 -11.5464 -11.5121 -11.2052 -10.5347 -10.4638 -10.3361 -10.2567 -10.1340 -10.0905 -9.9975 2.6950 3.7033 4.2362 4.3798 5.0699 5.4696 5.8974 6.4306 6.8494 7.0500 7.6054 8.0331 8.2265 8.6362 8.7413 9.2412 9.3578 9.8129 10.2405 10.6203 11.5235 13.1663 13.9113 14.9079 21.5463 22.5087 22.7250 23.1496 23.2520 23.3803 23.9150 24.1620 24.5697 25.0950 25.3177 25.4439 25.5116 26.1679 26.5846 26.8602 27.3314 27.5534 27.7120 28.0758 28.5294 28.8299 29.4017 29.5196 29.9937 30.2188 30.5192 30.8532 31.2117 31.4206 31.8801 32.1028 32.3418 32.3603 32.5628 32.8708 33.0530 33.4331 33.6637 33.7278 34.1207 34.2402 34.6279 34.6772 35.1168 35.3486 35.8019 36.5116 36.6173 37.0525 37.5272 38.2194 38.4407 40.1805 40.7353 41.3385 41.8035 45.0344 45.7014 45.8315 47.0738 47.6960 47.7545 47.8943 48.0254 48.0911 48.1474 48.1608 48.3188 48.3374 48.4536 48.5519 48.6147 48.6542 48.7552 48.7907 48.9015 49.0517 49.1421 49.2828 49.3671 49.6790 50.1661 50.8244 51.4592 51.9155 51.9666 52.3386 52.9594 53.3827 53.5952 54.4886 54.6970 54.9917 56.0736 60.4897 65.7768 65.9079 66.9944 67.8828 68.1942 68.7186 69.0425 69.4097 69.8052 70.0269 70.4750 72.7622 73.7836 74.4758 74.8694 75.1561 75.5061 76.0028 77.2252 80.6537 82.4598 87.8514 88.8672 88.8803 270.3113 686.5368 689.9793 691.7444 692.6451 694.1998 695.9751 696.5557 698.8763 890.2350 890.9072 898.9880 -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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.714769 -0.390656 -0.404277 -0.402283 -0.820351 0.529338 0.525792 0.476179 0.473654 -0.908914 0.477292 -0.913552 0.478499 0.473362 0.475639 -0.864761 0.482262 -0.897534 0.471895 -0.933318 0.458617 0.460373 -0.907359 0.458524 0.464614 -0.909972 0.471675 0.460493 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2852 9.3907 9.4043 9.4023 8.8204 0.4707 0.4742 0.5238 0.5263 8.9089 0.5227 8.9136 0.5215 0.5266 0.5244 8.8648 0.5177 8.8975 0.5281 8.9333 0.5414 0.5396 8.9074 0.5415 0.5354 8.9100 0.5283 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7148 -0.3907 -0.4043 -0.4023 -0.8204 0.5293 0.5258 0.4762 0.4737 -0.9089 0.4773 -0.9136 0.4785 0.4734 0.4756 -0.8648 0.4823 -0.8975 0.4719 -0.9333 0.4586 0.4604 -0.9074 0.4585 0.4646 -0.9100 0.4717 0.4605 3.6475 1.0085 0.9978 1.0025 1.8080 0.7393 0.7441 0.7750 0.8013 1.6605 0.7989 1.6544 0.8003 0.7622 0.7593 1.7281 0.7532 1.6946 0.7620 1.6227 0.8079 0.8107 1.6448 0.7868 0.8047 1.6428 0.8005 0.7752 3.6475 1.0085 0.9978 1.0025 1.8080 0.7393 0.7441 0.7750 0.8013 1.6605 0.7989 1.6544 0.8003 0.7622 0.7593 1.7281 0.7532 1.6946 0.7620 1.6227 0.8079 0.8107 1.6448 0.7868 0.8047 1.6428 0.8005 0.7752 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9810 0.9092 0.9317 0.7710 0.4840 0.4986 0.2452 0.2395 0.7194 0.6267 0.1715 0.6186 0.7587 0.1782 0.6000 0.7574 0.1975 0.7517 0.1068 0.1216 0.7603 0.1315 0.1356 0.7005 0.6790 0.7560 0.6825 0.6635 0.7681 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011390251 -934.229925343108 -15.61859 15.19660 -0.42199 17.78976 -14.73950 3.05026 -4.51991 3.28336 -1.23655 3.31831 8.43448 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4041,-1.5183,.5067;1.9207,-2.746,.9004;2.3821,-.5231,.5869;.9179,-1.6213,-.7998;.2996,-1.1542,1.4463;.1388,-.1471,1.6868;-.6232,-1.5789,1.2286;2.1828,1.2507,-.7257;-1.3797,1.1361,-2.0796;-1.9614,-2.0993,.9102;-2.4989,-1.2794,.7356;-.225,1.1728,2.1297;-.2806,1.8384,1.3844;-1.8898,-2.5406,.056;.4418,1.5132,2.7398;1.8384,1.9472,-1.2976;2.6158,2.3951,-1.6479;-2.1036,1.5169,-1.5236;-2.6575,2.0291,-2.1212;-.387,2.9079,.1594;.4429,2.7395,-.3201;-1.0691,2.5119,-.4203;.004,.5901,-2.9038;.1249,-.3069,-2.575;.699,1.098,-2.4416;-3.2889,.1613,.5148;-2.8834,.6022,-.2624;-3.0015,.6952,1.2636; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 934.3963225617 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.000e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4041,-1.5183,.5067;1.9207,-2.746,.9004;2.3821,-.5231,.5869;.9179,-1.6213,-.7998;.2996,-1.1542,1.4463;.1388,-.1471,1.6868;-.6232,-1.5789,1.2286;2.1828,1.2507,-.7257;-1.3797,1.1361,-2.0796;-1.9614,-2.0993,.9102;-2.4989,-1.2794,.7356;-.225,1.1728,2.1297;-.2806,1.8384,1.3844;-1.8898,-2.5406,.056;.4418,1.5132,2.7398;1.8384,1.9472,-1.2976;2.6158,2.3951,-1.6479;-2.1036,1.5169,-1.5236;-2.6575,2.0291,-2.1212;-.387,2.9079,.1594;.4429,2.7395,-.3201;-1.0691,2.5119,-.4203;.004,.5901,-2.9038;.1249,-.3069,-2.575;.699,1.098,-2.4416;-3.2889,.1613,.5148;-2.8834,.6022,-.2624;-3.0015,.6952,1.2636; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1996 GEPOL Volume 1269.5684 GEPOL Surface-area 938.1511 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31328679 934.39632256 -1868.70960935 -3156.51341548 1287.80380614 -0.07671274 -1862.81897932 928.50569253 2.00625478 55.999879267724 55.999879267724 111.999758535448 -59.252431145474 -5.083075941199 -64.335507086672 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7690 -681.6530 -681.5103 -531.0161 -530.7892 -530.5277 -530.5013 -530.4012 -530.2633 -530.2265 -530.0554 -192.2510 -35.6681 -34.4183 -34.2812 -31.3662 -30.7920 -30.5923 -30.5098 -30.2937 -30.0362 -29.9478 -29.7127 -17.7378 -17.2498 -16.4545 -16.3136 -16.2589 -16.2061 -16.0887 -15.9980 -15.8888 -15.8051 -15.2707 -15.0461 -13.6817 -13.3215 -13.1671 -12.9603 -12.8608 -12.6442 -12.5686 -12.2355 -12.0964 -12.0859 -11.9163 -11.5429 -11.5107 -11.2020 -10.5379 -10.4616 -10.3360 -10.2579 -10.1360 -10.0898 -9.9953 2.6882 3.6965 4.2303 4.3766 5.0680 5.4679 5.8828 6.4340 6.8364 7.0518 7.5918 8.0335 8.2106 8.6265 8.7366 9.2382 9.3539 9.8046 10.2391 10.6186 11.5480 13.1442 13.9120 14.8941 21.5337 22.5055 22.7250 23.1446 23.2423 23.3872 23.9238 24.1536 24.5582 25.0935 25.3195 25.4461 25.5259 26.1758 26.5765 26.8609 27.3360 27.5584 27.7153 28.0752 28.5534 28.8313 29.4059 29.5132 29.9885 30.2174 30.4937 30.8517 31.2043 31.4118 31.8852 32.1093 32.3345 32.3719 32.5537 32.8636 33.0537 33.4187 33.6539 33.7293 34.1282 34.2416 34.6091 34.6789 35.1160 35.3420 35.7855 36.5095 36.5977 37.0299 37.5309 38.2068 38.4711 40.1495 40.7097 41.3340 41.7630 45.0380 45.6888 45.8170 47.0420 47.6989 47.7516 47.8947 48.0273 48.0856 48.1458 48.1663 48.3137 48.3313 48.4611 48.5450 48.6131 48.6509 48.7425 48.7790 48.8919 49.0409 49.1278 49.2823 49.3520 49.6595 50.1550 50.8356 51.4395 51.9213 51.9342 52.3576 52.9348 53.3774 53.5823 54.4974 54.7271 55.0046 56.0867 60.5259 65.6708 65.9037 66.9873 67.8611 68.2224 68.7101 69.0474 69.4102 69.8018 70.0105 70.4634 72.7311 73.7528 74.4670 74.8676 75.1668 75.4923 76.0243 77.2385 80.6533 82.4633 87.8253 88.8346 88.8767 270.3039 686.5000 689.9619 691.7401 692.6216 694.1824 695.9642 696.5617 698.8710 890.2298 890.9017 898.9774 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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.714794 -0.391368 -0.404991 -0.403251 -0.819655 0.529271 0.526046 0.476011 0.473644 -0.908837 0.477481 -0.913272 0.478268 0.473408 0.475200 -0.863749 0.482316 -0.897486 0.471957 -0.933398 0.458703 0.460368 -0.906813 0.458415 0.464546 -0.909941 0.471698 0.460637 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2852 9.3914 9.4050 9.4033 8.8197 0.4707 0.4740 0.5240 0.5264 8.9088 0.5225 8.9133 0.5217 0.5266 0.5248 8.8637 0.5177 8.8975 0.5280 8.9334 0.5413 0.5396 8.9068 0.5416 0.5355 8.9099 0.5283 0.5394 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7148 -0.3914 -0.4050 -0.4033 -0.8197 0.5293 0.5260 0.4760 0.4736 -0.9088 0.4775 -0.9133 0.4783 0.4734 0.4752 -0.8637 0.4823 -0.8975 0.4720 -0.9334 0.4587 0.4604 -0.9068 0.4584 0.4645 -0.9099 0.4717 0.4606 3.6478 1.0077 0.9963 1.0010 1.8087 0.7395 0.7438 0.7744 0.8013 1.6608 0.7986 1.6547 0.8005 0.7622 0.7596 1.7291 0.7531 1.6946 0.7620 1.6227 0.8078 0.8107 1.6452 0.7866 0.8046 1.6428 0.8004 0.7750 3.6478 1.0077 0.9963 1.0010 1.8087 0.7395 0.7438 0.7744 0.8013 1.6608 0.7986 1.6547 0.8005 0.7622 0.7596 1.7291 0.7531 1.6946 0.7620 1.6227 0.8078 0.8107 1.6452 0.7866 0.8046 1.6428 0.8004 0.7750 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9799 0.9103 0.9312 0.7724 0.4844 0.4977 0.2450 0.2399 0.7215 0.6272 0.1709 0.6185 0.7587 0.1780 0.6002 0.7578 0.1977 0.7516 0.1070 0.1208 0.7603 0.1315 0.1353 0.7002 0.6791 0.7566 0.6832 0.6637 0.7680 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011376669 -934.229921750386 -15.65419 15.21852 -0.43567 17.87810 -14.79915 3.07895 -4.63828 3.36450 -1.27378 3.36039 8.54144 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4118,-1.532,.5293;1.9132,-2.7616,.9381;2.3914,-.5404,.6282;.9541,-1.6364,-.7886;.29,-1.1604,1.4423;.129,-.153,1.6739;-.6297,-1.5911,1.2185;2.2076,1.2654,-.7227;-1.3944,1.1447,-2.0805;-1.9645,-2.1077,.8935;-2.4974,-1.2821,.7306;-.2183,1.1752,2.1142;-.2795,1.8388,1.3685;-1.8959,-2.5359,.0322;.4719,1.5069,2.7014;1.8433,1.9532,-1.2927;2.6088,2.4142,-1.6532;-2.1196,1.5234,-1.5251;-2.6746,2.0338,-2.1234;-.3918,2.911,.1487;.437,2.739,-.3319;-1.0773,2.518,-.4289;-.0033,.5975,-2.8976;.1148,-.2995,-2.568;.6926,1.1031,-2.4349;-3.2804,.163,.5291;-2.8826,.6091,-.2489;-2.9929,.6942,1.2788; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.1617730130 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 1.998e-02 Time for diagonalization 0.013 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 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4118,-1.532,.5293;1.9132,-2.7616,.9381;2.3914,-.5404,.6282;.9541,-1.6364,-.7886;.29,-1.1604,1.4423;.129,-.153,1.6739;-.6297,-1.5911,1.2185;2.2076,1.2654,-.7227;-1.3944,1.1447,-2.0805;-1.9645,-2.1077,.8935;-2.4974,-1.2821,.7306;-.2183,1.1752,2.1142;-.2795,1.8388,1.3685;-1.8959,-2.5359,.0322;.4719,1.5069,2.7014;1.8433,1.9532,-1.2927;2.6088,2.4142,-1.6532;-2.1196,1.5234,-1.5251;-2.6746,2.0338,-2.1234;-.3918,2.911,.1487;.437,2.739,-.3319;-1.0773,2.518,-.4289;-.0033,.5975,-2.8976;.1148,-.2995,-2.568;.6926,1.1031,-2.4349;-3.2804,.163,.5291;-2.8826,.6091,-.2489;-2.9929,.6942,1.2788; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 2002 GEPOL Volume 1271.8500 GEPOL Surface-area 941.3160 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31277189 933.16177301 -1867.47454491 -3154.05272352 1286.57817861 -0.07755410 -1862.82053168 928.50775978 2.00625198 55.999863284949 55.999863284949 111.999726569899 -59.252917619914 -5.082886302586 -64.335803922500 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7437 -681.6333 -681.5023 -531.0106 -530.7967 -530.5125 -530.5076 -530.4041 -530.2683 -530.2274 -530.0532 -192.2341 -35.6452 -34.3938 -34.2644 -31.3695 -30.7922 -30.5967 -30.5128 -30.2985 -30.0416 -29.9525 -29.7142 -17.7313 -17.2633 -16.4421 -16.3101 -16.2443 -16.2087 -16.0735 -16.0137 -15.8935 -15.8091 -15.2557 -15.0245 -13.6758 -13.3131 -13.1652 -12.9454 -12.8468 -12.6382 -12.5671 -12.2377 -12.0908 -12.0746 -11.9108 -11.5413 -11.5036 -11.1941 -10.5442 -10.4579 -10.3350 -10.2582 -10.1410 -10.0948 -9.9920 2.6762 3.6859 4.2196 4.3715 5.0670 5.4677 5.8608 6.4426 6.8150 7.0584 7.5706 8.0326 8.1815 8.6095 8.7410 9.2381 9.3558 9.7881 10.2512 10.6280 11.5873 13.1328 13.9147 14.8936 21.5010 22.5003 22.7317 23.1365 23.2314 23.4142 23.9447 24.1384 24.5481 25.0938 25.3203 25.4515 25.5507 26.1812 26.5570 26.8569 27.3404 27.5495 27.7224 28.0620 28.5914 28.8302 29.4083 29.5034 29.9843 30.2155 30.4568 30.8466 31.1976 31.3992 31.9042 32.1196 32.3316 32.3868 32.5514 32.8427 33.0482 33.3861 33.6406 33.7362 34.1482 34.2473 34.5701 34.6866 35.1149 35.3333 35.7649 36.5110 36.5737 37.0136 37.5299 38.1812 38.5183 40.0549 40.6272 41.3165 41.7149 45.0472 45.6933 45.8161 46.9714 47.6976 47.7579 47.8945 48.0337 48.0709 48.1426 48.1741 48.3058 48.3246 48.4735 48.5369 48.6043 48.6451 48.7282 48.7733 48.8771 49.0350 49.0970 49.2785 49.3327 49.6611 50.1373 50.8496 51.3940 51.8813 51.9551 52.3962 52.8949 53.3815 53.5607 54.5127 54.7823 55.0211 56.1092 60.5803 65.5018 65.9278 66.9902 67.8256 68.2601 68.7262 69.0720 69.4263 69.8066 70.0067 70.4622 72.6815 73.7092 74.4423 74.8722 75.1880 75.4558 76.1001 77.3041 80.7136 82.4657 87.8101 88.8143 88.8723 270.3113 686.4317 689.9310 691.7371 692.5821 694.1639 695.9454 696.5909 698.8781 890.2420 890.9027 898.9789 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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.713695 -0.392275 -0.405358 -0.404577 -0.819195 0.529301 0.526431 0.475993 0.473615 -0.908702 0.477791 -0.913188 0.477908 0.473531 0.474655 -0.862131 0.482417 -0.897397 0.472034 -0.933707 0.458906 0.460333 -0.905959 0.458418 0.464522 -0.909791 0.471765 0.460966 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2863 9.3923 9.4054 9.4046 8.8192 0.4707 0.4736 0.5240 0.5264 8.9087 0.5222 8.9132 0.5221 0.5265 0.5253 8.8621 0.5176 8.8974 0.5280 8.9337 0.5411 0.5397 8.9060 0.5416 0.5355 8.9098 0.5282 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7137 -0.3923 -0.4054 -0.4046 -0.8192 0.5293 0.5264 0.4760 0.4736 -0.9087 0.4778 -0.9132 0.4779 0.4735 0.4747 -0.8621 0.4824 -0.8974 0.4720 -0.9337 0.4589 0.4603 -0.9060 0.4584 0.4645 -0.9098 0.4718 0.4610 3.6499 1.0065 0.9948 0.9988 1.8089 0.7396 0.7433 0.7730 0.8011 1.6613 0.7982 1.6547 0.8009 0.7620 0.7600 1.7306 0.7528 1.6945 0.7620 1.6224 0.8077 0.8108 1.6458 0.7859 0.8044 1.6430 0.8003 0.7748 3.6499 1.0065 0.9948 0.9988 1.8089 0.7396 0.7433 0.7730 0.8011 1.6613 0.7982 1.6547 0.8009 0.7620 0.7600 1.7306 0.7528 1.6945 0.7620 1.6224 0.8077 0.8108 1.6458 0.7859 0.8044 1.6430 0.8003 0.7748 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9785 0.9136 0.9311 0.7736 0.4852 0.4959 0.2443 0.2411 0.7250 0.6281 0.1699 0.6180 0.7588 0.1780 0.6003 0.7583 0.1981 0.7515 0.1073 0.1195 0.7603 0.1315 0.1347 0.6995 0.6791 0.7578 0.6843 0.6641 0.7677 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011355039 -934.229895102131 -15.74351 15.28812 -0.45539 18.02382 -14.90392 3.11990 -4.90547 3.54356 -1.36191 3.43452 8.72986 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4173,-1.5341,.5371;1.9199,-2.7598,.9543;2.3925,-.5404,.6398;.9699,-1.6425,-.783;.287,-1.1633,1.4401;.1265,-.1562,1.6696;-.632,-1.5941,1.2127;2.2111,1.2649,-.7237;-1.4008,1.1477,-2.0795;-1.9661,-2.1076,.8839;-2.5005,-1.282,.7263;-.2138,1.1743,2.1076;-.2761,1.8386,1.3637;-1.8974,-2.5319,.0208;.4778,1.5029,2.6918;1.8447,1.9526,-1.2915;2.6077,2.4164,-1.6523;-2.1255,1.5274,-1.5242;-2.6813,2.0373,-2.1221;-.3917,2.9116,.145;.4365,2.7387,-.3362;-1.0793,2.5201,-.4311;-.0078,.5979,-2.8926;.1089,-.3002,-2.566;.6892,1.102,-2.4303;-3.2808,.1656,.5335;-2.886,.6116,-.2457;-2.9868,.6929,1.283; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.0254016358 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 1.994e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4173,-1.5341,.5371;1.9199,-2.7598,.9543;2.3925,-.5404,.6398;.9699,-1.6425,-.783;.287,-1.1633,1.4401;.1265,-.1562,1.6696;-.632,-1.5941,1.2127;2.2111,1.2649,-.7237;-1.4008,1.1477,-2.0795;-1.9661,-2.1076,.8839;-2.5005,-1.282,.7263;-.2138,1.1743,2.1076;-.2761,1.8386,1.3637;-1.8974,-2.5319,.0208;.4778,1.5029,2.6918;1.8447,1.9526,-1.2915;2.6077,2.4164,-1.6523;-2.1255,1.5274,-1.5242;-2.6813,2.0373,-2.1221;-.3917,2.9116,.145;.4365,2.7387,-.3362;-1.0793,2.5201,-.4311;-.0078,.5979,-2.8926;.1089,-.3002,-2.566;.6892,1.102,-2.4303;-3.2808,.1656,.5335;-2.886,.6116,-.2457;-2.9868,.6929,1.283; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 2002 GEPOL Volume 1272.1955 GEPOL Surface-area 941.8531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31270755 933.02540164 -1867.33810919 -3153.78015116 1286.44204198 -0.07763623 -1862.83639257 928.52368502 2.00623465 55.999858949404 55.999858949404 111.999717898808 -59.255000876664 -5.083060488700 -64.338061365364 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7315 -681.6187 -681.5024 -531.0087 -530.7934 -530.5104 -530.5076 -530.4031 -530.2694 -530.2344 -530.0491 -192.2261 -35.6499 -34.3922 -34.2664 -31.3715 -30.7958 -30.6025 -30.5171 -30.3022 -30.0441 -29.9559 -29.7154 -17.7300 -17.2705 -16.4494 -16.3149 -16.2592 -16.2129 -16.0750 -16.0206 -15.9011 -15.8142 -15.2597 -15.0261 -13.6757 -13.3131 -13.1623 -12.9454 -12.8449 -12.6334 -12.5642 -12.2378 -12.0889 -12.0723 -11.9078 -11.5392 -11.5003 -11.1892 -10.5461 -10.4595 -10.3365 -10.2580 -10.1426 -10.0970 -9.9909 2.6768 3.6873 4.2215 4.3718 5.0715 5.4706 5.8644 6.4496 6.8129 7.0646 7.5707 8.0341 8.1758 8.6137 8.7457 9.2431 9.3634 9.7842 10.2629 10.6414 11.5917 13.1604 13.9234 14.9247 21.4954 22.5028 22.7429 23.1365 23.2339 23.4198 23.9497 24.1342 24.5529 25.0904 25.3174 25.4546 25.5659 26.1775 26.5492 26.8514 27.3385 27.5428 27.7207 28.0478 28.5963 28.8263 29.4057 29.5008 29.9852 30.2170 30.4546 30.8448 31.1993 31.4004 31.9134 32.1180 32.3335 32.3879 32.5603 32.8320 33.0430 33.3750 33.6392 33.7431 34.1643 34.2523 34.5591 34.6953 35.1162 35.3320 35.7719 36.5146 36.5765 37.0324 37.5287 38.1687 38.5250 40.0044 40.5950 41.3039 41.7144 45.0655 45.7247 45.8409 46.9583 47.6953 47.7639 47.8943 48.0386 48.0696 48.1386 48.1736 48.3094 48.3230 48.4764 48.5387 48.5987 48.6433 48.7491 48.7745 48.8777 49.0481 49.0937 49.2761 49.3346 49.6943 50.1391 50.8528 51.3919 51.8831 51.9669 52.4156 52.8857 53.3882 53.5583 54.5168 54.7916 55.0213 56.1131 60.5859 65.5003 65.9666 67.0229 67.8274 68.2539 68.7425 69.0835 69.4640 69.8403 70.0355 70.4753 72.6940 73.7109 74.4459 74.8796 75.1931 75.4477 76.1423 77.3518 80.7752 82.4713 87.8517 88.8504 88.8873 270.3425 686.4242 689.9274 691.7375 692.5781 694.1548 695.9356 696.5941 698.8859 890.2825 890.9216 899.0193 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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711724 -0.391962 -0.404442 -0.403993 -0.819662 0.529505 0.526453 0.476010 0.473681 -0.908689 0.477879 -0.913430 0.477940 0.473593 0.474528 -0.861961 0.482453 -0.897379 0.472041 -0.933948 0.459000 0.460304 -0.905802 0.458545 0.464624 -0.909842 0.471733 0.461095 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2883 9.3920 9.4044 9.4040 8.8197 0.4705 0.4735 0.5240 0.5263 8.9087 0.5221 8.9134 0.5221 0.5264 0.5255 8.8620 0.5175 8.8974 0.5280 8.9339 0.5410 0.5397 8.9058 0.5415 0.5354 8.9098 0.5283 0.5389 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7117 -0.3920 -0.4044 -0.4040 -0.8197 0.5295 0.5265 0.4760 0.4737 -0.9087 0.4779 -0.9134 0.4779 0.4736 0.4745 -0.8620 0.4825 -0.8974 0.4720 -0.9339 0.4590 0.4603 -0.9058 0.4585 0.4646 -0.9098 0.4717 0.4611 3.6525 1.0069 0.9958 0.9992 1.8082 0.7394 0.7434 0.7728 0.8010 1.6613 0.7981 1.6541 0.8010 0.7619 0.7601 1.7307 0.7528 1.6946 0.7620 1.6220 0.8077 0.8109 1.6457 0.7855 0.8043 1.6429 0.8004 0.7747 3.6525 1.0069 0.9958 0.9992 1.8082 0.7394 0.7434 0.7728 0.8010 1.6613 0.7981 1.6541 0.8010 0.7619 0.7601 1.7307 0.7528 1.6946 0.7620 1.6220 0.8077 0.8109 1.6457 0.7855 0.8043 1.6429 0.8004 0.7747 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9789 0.9154 0.9326 0.7729 0.4858 0.4955 0.2435 0.2414 0.7255 0.6283 0.1695 0.6180 0.7587 0.1780 0.6004 0.7584 0.1982 0.7514 0.1074 0.1192 0.7602 0.1316 0.1345 0.6993 0.6790 0.7582 0.6844 0.6643 0.7675 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011351925 -934.229918523224 -15.80623 15.33791 -0.46832 18.03493 -14.91963 3.11530 -4.99941 3.60825 -1.39117 3.44380 8.75344 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4319,-1.5384,.5551;1.9326,-2.758,.9907;2.3994,-.5414,.6727;1.012,-1.6531,-.7723;.2797,-1.1695,1.4337;.1211,-.1629,1.6615;-.6375,-1.5988,1.1948;2.2208,1.2658,-.722;-1.4153,1.1541,-2.0762;-1.9698,-2.107,.8598;-2.5038,-1.2796,.7118;-.2041,1.1731,2.0977;-.2741,1.8356,1.3536;-1.901,-2.5234,-.007;.5039,1.4951,2.6657;1.8459,1.9489,-1.2892;2.6018,2.421,-1.6535;-2.1395,1.5366,-1.5221;-2.6963,2.0453,-2.1199;-.3923,2.9131,.137;.4352,2.7365,-.3442;-1.0836,2.5253,-.437;-.0194,.5957,-2.8804;.0933,-.304,-2.5571;.6795,1.0977,-2.4191;-3.2831,.1709,.5422;-2.8951,.62,-.2381;-2.9795,.6915,1.2928; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 932.3852815882 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 1.992e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.031 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4319,-1.5384,.5551;1.9326,-2.758,.9907;2.3994,-.5414,.6727;1.012,-1.6531,-.7723;.2797,-1.1695,1.4337;.1211,-.1629,1.6615;-.6375,-1.5988,1.1948;2.2208,1.2658,-.722;-1.4153,1.1541,-2.0762;-1.9698,-2.107,.8598;-2.5038,-1.2796,.7118;-.2041,1.1731,2.0977;-.2741,1.8356,1.3536;-1.901,-2.5234,-.007;.5039,1.4951,2.6657;1.8459,1.9489,-1.2892;2.6018,2.421,-1.6535;-2.1395,1.5366,-1.5221;-2.6963,2.0453,-2.1199;-.3923,2.9131,.137;.4352,2.7365,-.3442;-1.0836,2.5253,-.437;-.0194,.5957,-2.8804;.0933,-.304,-2.5571;.6795,1.0977,-2.4191;-3.2831,.1709,.5422;-2.8951,.62,-.2381;-2.9795,.6915,1.2928; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 2001 GEPOL Volume 1273.6293 GEPOL Surface-area 943.6226 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31246081 932.38528159 -1866.69774240 -3152.49317421 1285.79543181 -0.07816891 -1862.84128712 928.52882631 2.00622882 55.999850160925 55.999850160925 111.999700321850 -59.255983859147 -5.083075153747 -64.339059012894 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7235 -681.6149 -681.4944 -530.9958 -530.7917 -530.5061 -530.5015 -530.4027 -530.2681 -530.2353 -530.0406 -192.2098 -35.6526 -34.3889 -34.2666 -31.3612 -30.7961 -30.6031 -30.5155 -30.2985 -30.0428 -29.9553 -29.7107 -17.7167 -17.2722 -16.4547 -16.3216 -16.2523 -16.2232 -16.0738 -16.0279 -15.9126 -15.8200 -15.2619 -15.0250 -13.6682 -13.3086 -13.1534 -12.9426 -12.8403 -12.6234 -12.5579 -12.2363 -12.0835 -12.0667 -11.9028 -11.5342 -11.4960 -11.1791 -10.5484 -10.4529 -10.3346 -10.2559 -10.1442 -10.0995 -9.9846 2.6714 3.6855 4.2096 4.3705 5.0736 5.4718 5.8630 6.4573 6.7999 7.0723 7.5605 8.0360 8.1600 8.6142 8.7578 9.2524 9.3674 9.7764 10.2775 10.6637 11.5811 13.2071 13.9267 14.9648 21.4726 22.5090 22.7679 23.1369 23.2404 23.4454 23.9602 24.1311 24.5570 25.0909 25.3116 25.4609 25.5876 26.1672 26.5243 26.8433 27.3248 27.5227 27.7138 28.0176 28.6183 28.8154 29.4051 29.5062 29.9825 30.2256 30.4489 30.8435 31.2001 31.4034 31.9282 32.1129 32.3383 32.3937 32.5775 32.8074 33.0252 33.3446 33.6298 33.7510 34.1834 34.2617 34.5206 34.7128 35.1162 35.3274 35.7772 36.5123 36.5738 37.0591 37.5148 38.1422 38.5513 39.8905 40.5230 41.2821 41.7109 45.0722 45.7486 45.8766 46.9214 47.6959 47.7781 47.9005 48.0519 48.0670 48.1347 48.1803 48.3137 48.3209 48.4879 48.5394 48.5939 48.6413 48.7689 48.7832 48.8754 49.0570 49.0880 49.2578 49.3452 49.7531 50.1405 50.8621 51.3646 51.8735 52.0071 52.4451 52.8650 53.4120 53.5503 54.5213 54.8103 55.0130 56.1055 60.5496 65.4585 66.0063 67.0418 67.8286 68.2401 68.7656 69.1160 69.4562 69.8360 70.0694 70.4841 72.6922 73.7180 74.4442 74.9025 75.2051 75.4320 76.1518 77.4313 80.8514 82.4432 87.9000 88.8645 88.9150 270.3600 686.3980 689.9169 691.7379 692.5749 694.1456 695.9251 696.6052 698.9091 890.3223 890.9381 899.0589 -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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710678 -0.391950 -0.403444 -0.403571 -0.821301 0.529409 0.526329 0.476244 0.473799 -0.908639 0.478037 -0.913320 0.477613 0.473717 0.474356 -0.861407 0.482547 -0.897392 0.472120 -0.934491 0.459073 0.460220 -0.905528 0.458843 0.464788 -0.909650 0.471650 0.461272 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2893 9.3920 9.4034 9.4036 8.8213 0.4706 0.4737 0.5238 0.5262 8.9086 0.5220 8.9133 0.5224 0.5263 0.5256 8.8614 0.5175 8.8974 0.5279 8.9345 0.5409 0.5398 8.9055 0.5412 0.5352 8.9097 0.5283 0.5387 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7107 -0.3920 -0.4034 -0.4036 -0.8213 0.5294 0.5263 0.4762 0.4738 -0.9086 0.4780 -0.9133 0.4776 0.4737 0.4744 -0.8614 0.4825 -0.8974 0.4721 -0.9345 0.4591 0.4602 -0.9055 0.4588 0.4648 -0.9097 0.4717 0.4613 3.6543 1.0069 0.9966 0.9994 1.8058 0.7395 0.7436 0.7720 0.8007 1.6614 0.7980 1.6541 0.8015 0.7617 0.7603 1.7313 0.7527 1.6946 0.7620 1.6213 0.8077 0.8112 1.6457 0.7846 0.8041 1.6432 0.8005 0.7746 3.6543 1.0069 0.9966 0.9994 1.8058 0.7395 0.7436 0.7720 0.8007 1.6614 0.7980 1.6541 0.8015 0.7617 0.7603 1.7313 0.7527 1.6946 0.7620 1.6213 0.8077 0.8112 1.6457 0.7846 0.8041 1.6432 0.8005 0.7746 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9789 0.9183 0.9347 0.7704 0.4869 0.4946 0.2426 0.2423 0.7266 0.6286 0.1689 0.6177 0.7587 0.1781 0.6009 0.7585 0.1981 0.7513 0.1078 0.1186 0.7601 0.1319 0.1342 0.6988 0.6788 0.7590 0.6845 0.6646 0.7674 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 22 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 20 15 24 17 18 17 21 17 26 19 20 19 21 22 23 22 24 25 26 25 27 -0.011343325 -934.229921615208 -15.96538 15.47217 -0.49321 18.06668 -14.95035 3.11634 -5.22669 3.75963 -1.46706 3.47952 8.84425 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4319,-1.5384,.5551;1.9326,-2.758,.9907;2.3994,-.5414,.6727;1.012,-1.6531,-.7723;.2797,-1.1695,1.4337;.1211,-.1629,1.6615;-.6375,-1.5988,1.1948;2.2208,1.2658,-.722;-1.4153,1.1541,-2.0762;-1.9698,-2.107,.8598;-2.5038,-1.2796,.7118;-.2041,1.1731,2.0977;-.2741,1.8356,1.3536;-1.901,-2.5234,-.007;.5039,1.4951,2.6657;1.8459,1.9489,-1.2892;2.6018,2.421,-1.6535;-2.1395,1.5366,-1.5221;-2.6963,2.0453,-2.1199;-.3923,2.9131,.137;.4352,2.7365,-.3442;-1.0836,2.5253,-.437;-.0194,.5957,-2.8804;.0933,-.304,-2.5571;.6795,1.0977,-2.4191;-3.2831,.1709,.5422;-2.8951,.62,-.2381;-2.9795,.6915,1.2928; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 932.3852815882 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 1.992e-02 Time for diagonalization 0.013 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 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.4319,-1.5384,.5551;1.9326,-2.758,.9907;2.3994,-.5414,.6727;1.012,-1.6531,-.7723;.2797,-1.1695,1.4337;.1211,-.1629,1.6615;-.6375,-1.5988,1.1948;2.2208,1.2658,-.722;-1.4153,1.1541,-2.0762;-1.9698,-2.107,.8598;-2.5038,-1.2796,.7118;-.2041,1.1731,2.0977;-.2741,1.8356,1.3536;-1.901,-2.5234,-.007;.5039,1.4951,2.6657;1.8459,1.9489,-1.2892;2.6018,2.421,-1.6535;-2.1395,1.5366,-1.5221;-2.6963,2.0453,-2.1199;-.3923,2.9131,.137;.4352,2.7365,-.3442;-1.0836,2.5253,-.437;-.0194,.5957,-2.8804;.0933,-.304,-2.5571;.6795,1.0977,-2.4191;-3.2831,.1709,.5422;-2.8951,.62,-.2381;-2.9795,.6915,1.2928; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 2001 GEPOL Volume 1273.6293 GEPOL Surface-area 943.6226 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31246439 932.38528159 -1866.69774598 -3152.49350665 1285.79576068 -0.07816921 -1862.84132089 928.52885650 2.00622879 55.999850157967 55.999850157967 111.999700315934 -59.255988123628 -5.083075804305 -64.339063927933 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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68.7651 69.1158 69.4562 69.8359 70.0688 70.4835 72.6918 73.7177 74.4442 74.9024 75.2046 75.4320 76.1517 77.4314 80.8515 82.4432 87.9000 88.8639 88.9143 270.3584 686.3972 689.9157 691.7379 692.5738 694.1448 695.9245 696.6047 698.9107 890.3242 890.9370 899.0597 -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 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710634 -0.391961 -0.403444 -0.403531 -0.821280 0.529417 0.526326 0.476242 0.473801 -0.908678 0.478063 -0.913327 0.477616 0.473725 0.474334 -0.861420 0.482569 -0.897390 0.472125 -0.934500 0.459073 0.460220 -0.905542 0.458851 0.464796 -0.909654 0.471656 0.461278 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2894 9.3920 9.4034 9.4035 8.8213 0.4706 0.4737 0.5238 0.5262 8.9087 0.5219 8.9133 0.5224 0.5263 0.5257 8.8614 0.5174 8.8974 0.5279 8.9345 0.5409 0.5398 8.9055 0.5411 0.5352 8.9097 0.5283 0.5387 5.0000 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