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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2097,-1.369,.0709;-.1402,-1.9811,.7677;-2.4063,-1.9994,.452;-1.2746,-.0067,.4626;-1.0063,-1.4001,-1.3594;-1.1782,-2.2706,-1.7335;.8096,1.2665,3.137;.6089,.9953,-3.0094;2.0197,-.2227,-1.8798;.6138,2.3491,-.4016;.3884,2.2287,-1.3538;2.8539,.6507,-.5768;2.14,1.3073,-.4635;.0607,1.7005,.0501;2.8122,.106,.234;.0714,1.8123,-3.0346;-.8456,1.4847,-2.9526;1.7085,1.618,2.9621;1.6106,2.111,2.1381;1.4757,-.5956,-2.6067;.6855,-.9411,-2.1603;-.7575,.4156,3.3067;-1.0132,.3579,2.3743;-.4404,-.4698,3.5192;-2.449,.6307,-2.6352;-2.8073,1.127,-1.8922;-2.0121,-.1356,-2.2173;2.582,-.746,1.8229;1.7449,-1.1793,1.6244;2.3202,.0752,2.2925; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.4458411130 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 2.110e-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 0.021 sec Total time needed 0.035 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2097,-1.369,.0709;-.1402,-1.9811,.7677;-2.4063,-1.9994,.452;-1.2746,-.0067,.4626;-1.0063,-1.4001,-1.3594;-1.1782,-2.2706,-1.7335;.8096,1.2665,3.137;.6089,.9953,-3.0094;2.0197,-.2227,-1.8798;.6138,2.3491,-.4016;.3884,2.2287,-1.3538;2.8539,.6507,-.5768;2.14,1.3073,-.4635;.0607,1.7005,.0501;2.8122,.106,.234;.0714,1.8123,-3.0346;-.8456,1.4847,-2.9526;1.7085,1.618,2.9621;1.6106,2.111,2.1381;1.4757,-.5956,-2.6067;.6855,-.9411,-2.1603;-.7575,.4156,3.3067;-1.0132,.3579,2.3743;-.4404,-.4698,3.5192;-2.449,.6307,-2.6352;-2.8073,1.127,-1.8922;-2.0121,-.1356,-2.2173;2.582,-.746,1.8229;1.7449,-1.1793,1.6244;2.3202,.0752,2.2925; 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 2152 GEPOL Volume 1388.4509 GEPOL Surface-area 1024.6687 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14471627 1053.44584111 -2063.59055739 -3514.85955520 1451.26899782 -0.13095512 -2014.06006458 1003.91534831 2.00620507 61.000078348753 61.000078348753 122.000156697506 -64.217039751277 -5.520114987323 -69.737154738599 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7015 -681.3536 -681.2478 -530.3816 -530.0576 -530.0562 -530.0530 -529.9490 -529.9102 -529.7344 -529.6443 -529.6409 -191.8078 -35.3611 -34.1498 -33.9340 -30.4133 -30.2258 -30.1041 -29.9766 -29.8052 -29.7313 -29.6112 -29.5023 -29.1870 -17.2027 -16.0815 -15.8995 -15.8038 -15.7718 -15.7136 -15.6015 -15.5674 -15.4494 -15.3996 -14.9340 -14.8231 -13.1588 -12.9707 -12.7718 -12.5930 -12.4902 -12.4087 -12.2514 -12.1922 -12.1104 -12.0698 -11.9633 -11.7763 -11.7073 -11.3129 -10.8185 -10.1851 -9.9475 -9.9187 -9.8394 -9.8348 -9.7890 -9.7187 -9.6387 -9.5376 2.5180 3.7031 4.2587 4.6067 5.1482 5.5365 5.9076 6.8111 7.0733 7.2742 7.5030 7.9535 8.3434 8.6372 9.0212 9.1762 9.3880 9.6283 9.7672 10.0456 11.1811 12.8821 13.4075 13.9108 15.1332 22.3221 22.9016 22.9671 23.3260 23.4875 24.1804 24.2860 24.5245 25.1709 25.4265 25.6110 25.9368 26.1647 26.3165 26.5162 26.7762 27.0267 27.1141 27.2758 27.6185 28.1760 28.4307 28.6801 28.7805 29.0045 29.3770 29.6517 30.1118 30.6694 30.8697 30.9948 31.0167 31.4149 31.7218 31.9522 32.0536 32.2427 32.6406 32.6819 32.8691 33.2124 33.5142 33.9262 34.1471 34.6939 35.0386 35.2687 35.5201 36.4375 36.6109 36.8150 37.3063 37.6483 38.2896 39.3204 39.8156 40.0182 41.1890 41.8092 43.1538 43.8753 45.4233 46.2191 46.5041 47.4974 47.8907 48.1625 48.2951 48.4029 48.4603 48.4997 48.5737 48.5959 48.6988 48.8407 48.8703 48.8983 48.9624 49.0300 49.0726 49.1683 49.1968 49.3472 49.4178 49.6232 49.6672 49.7012 49.8294 49.9662 50.0624 50.4054 50.6058 51.1943 52.1863 52.3043 52.9634 53.3444 54.0251 54.2529 54.5122 55.0386 55.9131 56.7466 57.0047 63.5110 65.7537 66.5241 66.8623 67.9140 67.9783 68.1859 68.4622 68.9588 69.6006 70.0143 71.0330 71.7989 73.1966 73.4672 73.9052 74.1882 74.6249 74.6400 74.8760 75.1792 75.3617 84.5444 87.3950 88.8537 89.3310 270.7840 687.9236 689.4527 691.6199 692.3734 693.6462 694.5646 695.2354 695.7245 697.0083 890.0595 890.6918 898.8290 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.698022 -0.417033 -0.410606 -0.422110 -0.755340 0.478167 0.457966 0.439657 0.444746 -0.926936 0.449757 -0.950519 0.441963 0.446997 0.444349 -0.943685 0.444929 -0.912211 0.454022 -0.952119 0.453026 -0.894311 0.473026 0.466730 -0.913548 0.457684 0.472935 -0.923353 0.447219 0.450576 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3020 9.4170 9.4106 9.4221 8.7553 0.5218 0.5420 0.5603 0.5553 8.9269 0.5502 8.9505 0.5580 0.5530 0.5557 8.9437 0.5551 8.9122 0.5460 8.9521 0.5470 8.8943 0.5270 0.5333 8.9135 0.5423 0.5271 8.9234 0.5528 0.5494 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6980 -0.4170 -0.4106 -0.4221 -0.7553 0.4782 0.4580 0.4397 0.4447 -0.9269 0.4498 -0.9505 0.4420 0.4470 0.4443 -0.9437 0.4449 -0.9122 0.4540 -0.9521 0.4530 -0.8943 0.4730 0.4667 -0.9135 0.4577 0.4729 -0.9234 0.4472 0.4506 3.6622 0.9844 0.9880 0.9849 1.8995 0.7510 0.8145 0.8353 0.8322 1.6064 0.8282 1.5820 0.8311 0.8042 0.8315 1.5938 0.8285 1.6290 0.7852 1.5801 0.8134 1.6537 0.7888 0.7679 1.6274 0.7761 0.7976 1.6117 0.8048 0.8254 3.6622 0.9844 0.9880 0.9849 1.8995 0.7510 0.8145 0.8353 0.8322 1.6064 0.8282 1.5820 0.8311 0.8042 0.8315 1.5938 0.8285 1.6290 0.7852 1.5801 0.8134 1.6537 0.7888 0.7679 1.6274 0.7761 0.7976 1.6117 0.8048 0.8254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9001 0.9575 0.8155 0.8954 0.7427 0.1004 0.1161 0.6732 0.1412 0.6876 0.1474 0.1574 0.6755 0.6616 0.1396 0.7517 0.1663 0.6889 0.6850 0.1475 0.6907 0.1384 0.7694 0.1521 0.7077 0.7070 0.7661 0.7750 0.6737 0.7525 0.6724 0 1 0 2 0 3 0 4 4 5 4 20 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012735312 -1010.054786641019 10.85561 -12.99481 -2.13919 12.26825 -13.16647 -0.89822 -3.25562 4.55276 1.29714 2.65810 6.75636 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2032,-1.3751,.0727;-.1393,-1.9968,.7661;-2.403,-1.9884,.4613;-1.2494,-.0117,.4638;-1.0074,-1.4067,-1.3587;-1.183,-2.2763,-1.7328;.8064,1.2692,3.1322;.6102,.9974,-3.0098;2.0175,-.2215,-1.8781;.609,2.3514,-.4002;.3928,2.2344,-1.3538;2.8524,.6529,-.5769;2.137,1.3079,-.4619;.0523,1.703,.0441;2.8102,.1066,.2327;.0729,1.8144,-3.0327;-.8441,1.4862,-2.955;1.708,1.6131,2.9617;1.6154,2.1156,2.1455;1.4739,-.593,-2.6058;.685,-.942,-2.1601;-.7555,.4195,3.3083;-1.0141,.3555,2.3794;-.442,-.4657,3.5219;-2.4447,.6309,-2.6361;-2.8037,1.1274,-1.8941;-2.0104,-.1362,-2.2173;2.5736,-.7477,1.8175;1.7355,-1.1778,1.6161;2.3135,.0726,2.288; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1054.0206192249 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 2.103e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.054 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2032,-1.3751,.0727;-.1393,-1.9968,.7661;-2.403,-1.9884,.4613;-1.2494,-.0117,.4638;-1.0074,-1.4067,-1.3587;-1.183,-2.2763,-1.7328;.8064,1.2692,3.1322;.6102,.9974,-3.0098;2.0175,-.2215,-1.8781;.609,2.3514,-.4002;.3928,2.2344,-1.3538;2.8524,.6529,-.5769;2.137,1.3079,-.4619;.0523,1.703,.0441;2.8102,.1066,.2327;.0729,1.8144,-3.0327;-.8441,1.4862,-2.955;1.708,1.6131,2.9617;1.6154,2.1156,2.1455;1.4739,-.593,-2.6058;.685,-.942,-2.1601;-.7555,.4195,3.3083;-1.0141,.3555,2.3794;-.442,-.4657,3.5219;-2.4447,.6309,-2.6361;-2.8037,1.1274,-1.8941;-2.0104,-.1362,-2.2173;2.5736,-.7477,1.8175;1.7355,-1.1778,1.6161;2.3135,.0726,2.288; 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 2155 GEPOL Volume 1387.6276 GEPOL Surface-area 1024.1008 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14498960 1054.02061922 -2064.16560883 -3516.02941677 1451.86380794 -0.13065877 -2014.08646988 1003.94148027 2.00617915 61.000086587380 61.000086587380 122.000173174760 -64.220471413046 -5.520552152195 -69.741023565241 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6834 -681.3614 -681.2534 -530.3727 -530.0548 -530.0524 -530.0422 -529.9409 -529.8967 -529.7276 -529.6488 -529.6402 -191.7901 -35.3720 -34.1493 -33.9497 -30.4370 -30.2284 -30.1123 -29.9829 -29.8074 -29.7380 -29.6138 -29.5026 -29.1885 -17.2046 -16.0868 -15.9037 -15.8154 -15.7782 -15.7263 -15.6040 -15.5728 -15.4504 -15.3978 -14.9426 -14.8279 -13.1642 -12.9793 -12.7737 -12.5991 -12.4940 -12.4114 -12.2532 -12.1908 -12.1144 -12.0723 -11.9650 -11.7761 -11.7046 -11.3127 -10.8201 -10.1910 -9.9489 -9.9180 -9.8387 -9.8330 -9.7870 -9.7159 -9.6395 -9.5355 2.5343 3.7088 4.2688 4.6108 5.1574 5.5506 5.9224 6.8221 7.0774 7.2864 7.5127 7.9578 8.3504 8.6563 9.0339 9.1928 9.4036 9.6387 9.7847 10.0961 11.1927 12.8943 13.4319 13.9363 15.1697 22.3208 22.8969 22.9623 23.3255 23.4797 24.1698 24.2889 24.5215 25.1793 25.4233 25.6108 25.9274 26.1626 26.3205 26.5152 26.7924 27.0315 27.1326 27.2914 27.6314 28.1788 28.4393 28.6915 28.7929 29.0022 29.3907 29.6664 30.1174 30.6943 30.8770 31.0061 31.0243 31.4305 31.7197 31.9715 32.0688 32.2502 32.6472 32.7030 32.8652 33.2019 33.5026 33.9284 34.1439 34.6916 35.0365 35.2682 35.5052 36.4135 36.6177 36.8129 37.3156 37.6675 38.3081 39.3539 39.8139 40.0250 41.2000 41.7872 43.1894 43.8963 45.4239 46.2922 46.5887 47.5147 47.8741 48.1681 48.3009 48.4048 48.4629 48.5036 48.5689 48.5996 48.6978 48.8367 48.8720 48.8970 48.9888 49.0385 49.1011 49.1631 49.2039 49.3569 49.4173 49.6222 49.6630 49.6990 49.8326 49.9707 50.0627 50.4044 50.6257 51.2051 52.2174 52.3062 52.9770 53.3581 54.0236 54.2622 54.5289 55.0535 55.9196 56.7810 57.0301 63.5667 65.7724 66.5522 66.9089 67.9319 68.0279 68.1891 68.5165 69.0281 69.6192 70.0344 71.0440 71.8362 73.2255 73.4937 73.9981 74.2183 74.6624 74.7059 74.9011 75.1971 75.3813 84.5604 87.4429 88.9326 89.3864 270.8556 687.9592 689.4804 691.6368 692.4113 693.6425 694.5858 695.2422 695.7462 697.0103 890.0869 890.7536 898.8748 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.695727 -0.415800 -0.408549 -0.422336 -0.755459 0.477942 0.458207 0.439752 0.444784 -0.927427 0.449775 -0.950414 0.441741 0.446773 0.444456 -0.944011 0.444956 -0.912337 0.453912 -0.952034 0.453093 -0.893908 0.472969 0.466664 -0.913269 0.457801 0.472743 -0.923817 0.447355 0.450710 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3043 9.4158 9.4085 9.4223 8.7555 0.5221 0.5418 0.5602 0.5552 8.9274 0.5502 8.9504 0.5583 0.5532 0.5555 8.9440 0.5550 8.9123 0.5461 8.9520 0.5469 8.8939 0.5270 0.5333 8.9133 0.5422 0.5273 8.9238 0.5526 0.5493 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6957 -0.4158 -0.4085 -0.4223 -0.7555 0.4779 0.4582 0.4398 0.4448 -0.9274 0.4498 -0.9504 0.4417 0.4468 0.4445 -0.9440 0.4450 -0.9123 0.4539 -0.9520 0.4531 -0.8939 0.4730 0.4667 -0.9133 0.4578 0.4727 -0.9238 0.4474 0.4507 3.6650 0.9860 0.9905 0.9843 1.8991 0.7512 0.8143 0.8352 0.8322 1.6058 0.8283 1.5822 0.8312 0.8049 0.8314 1.5935 0.8285 1.6289 0.7851 1.5802 0.8133 1.6545 0.7888 0.7679 1.6278 0.7759 0.7978 1.6113 0.8049 0.8255 3.6650 0.9860 0.9905 0.9843 1.8991 0.7512 0.8143 0.8352 0.8322 1.6058 0.8283 1.5822 0.8312 0.8049 0.8314 1.5935 0.8285 1.6289 0.7851 1.5802 0.8133 1.6545 0.7888 0.7679 1.6278 0.7759 0.7978 1.6113 0.8049 0.8255 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9015 0.9602 0.8142 0.8954 0.7428 0.1002 0.1158 0.6727 0.1416 0.6875 0.1475 0.1575 0.6753 0.6619 0.1393 0.7513 0.1662 0.6893 0.6847 0.1478 0.6907 0.1384 0.7697 0.1524 0.7078 0.7073 0.7664 0.7750 0.6742 0.7520 0.6720 0 1 0 2 0 3 0 4 4 5 4 20 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012740783 -1010.054980912566 10.77572 -12.93385 -2.15813 12.30904 -13.20562 -0.89658 -3.28405 4.57327 1.28923 2.66899 6.78402 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.186,-1.3934,.0789;-.1377,-2.048,.7604;-2.3992,-1.9578,.4847;-1.1779,-.0266,.4679;-1.0095,-1.4275,-1.3553;-1.1951,-2.2948,-1.7295;.8038,1.2691,3.1299;.6156,1.004,-3.0075;2.0111,-.216,-1.8762;.599,2.3628,-.4037;.3899,2.2481,-1.3573;2.8464,.6597,-.5778;2.13,1.313,-.4591;.0397,1.7151,.0347;2.8002,.1087,.2287;.0793,1.8212,-3.0373;-.8378,1.4938,-2.9556;1.7087,1.6046,2.9639;1.6223,2.1259,2.1616;1.4688,-.5887,-2.6041;.682,-.9431,-2.1594;-.7555,.4308,3.3141;-1.0105,.3548,2.3875;-.4458,-.4536,3.5321;-2.4312,.6304,-2.6383;-2.792,1.1281,-1.8987;-2.0021,-.138,-2.2171;2.5486,-.7519,1.8011;1.7096,-1.1777,1.5936;2.2907,.066,2.2755; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1054.7194099099 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 2.094e-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 0.028 sec Total time needed 0.041 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.186,-1.3934,.0789;-.1377,-2.048,.7604;-2.3992,-1.9578,.4847;-1.1779,-.0266,.4679;-1.0095,-1.4275,-1.3553;-1.1951,-2.2948,-1.7295;.8038,1.2691,3.1299;.6156,1.004,-3.0075;2.0111,-.216,-1.8762;.599,2.3628,-.4037;.3899,2.2481,-1.3573;2.8464,.6597,-.5778;2.13,1.313,-.4591;.0397,1.7151,.0347;2.8002,.1087,.2287;.0793,1.8212,-3.0373;-.8378,1.4938,-2.9556;1.7087,1.6046,2.9639;1.6223,2.1259,2.1616;1.4688,-.5887,-2.6041;.682,-.9431,-2.1594;-.7555,.4308,3.3141;-1.0105,.3548,2.3875;-.4458,-.4536,3.5321;-2.4312,.6304,-2.6383;-2.792,1.1281,-1.8987;-2.0021,-.138,-2.2171;2.5486,-.7519,1.8011;1.7096,-1.1777,1.5936;2.2907,.066,2.2755; 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 2158 GEPOL Volume 1386.3350 GEPOL Surface-area 1023.4676 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14512479 1054.71940991 -2064.86453470 -3517.46414857 1452.59961387 -0.13080898 -2014.13066798 1003.98554319 2.00613513 61.000095093277 61.000095093277 122.000190186554 -64.225445679898 -5.521062249829 -69.746507929727 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6460 -681.3867 -681.2751 -530.3919 -530.0679 -530.0479 -530.0362 -529.9441 -529.8989 -529.7158 -529.6486 -529.6469 -191.7781 -35.3840 -34.1430 -33.9830 -30.4757 -30.2327 -30.1261 -29.9931 -29.8100 -29.7458 -29.6176 -29.5013 -29.1909 -17.2081 -16.0919 -15.9107 -15.8335 -15.7904 -15.7418 -15.6091 -15.5793 -15.4504 -15.3957 -14.9589 -14.8313 -13.1706 -12.9938 -12.7770 -12.6072 -12.4989 -12.4156 -12.2552 -12.1978 -12.1207 -12.0806 -11.9718 -11.7829 -11.7012 -11.3189 -10.8213 -10.2059 -9.9535 -9.9247 -9.8376 -9.8331 -9.7892 -9.7105 -9.6410 -9.5358 2.5529 3.7093 4.2753 4.6120 5.1644 5.5690 5.9401 6.8383 7.0710 7.3023 7.5211 7.9551 8.3454 8.6878 9.0510 9.2070 9.4244 9.6524 9.8113 10.1600 11.2036 12.9094 13.4551 13.9607 15.2106 22.3070 22.8857 22.9466 23.3257 23.4684 24.1493 24.3018 24.5076 25.1851 25.4178 25.6078 25.9100 26.1560 26.3270 26.5101 26.8133 27.0479 27.1565 27.3034 27.6608 28.1773 28.4418 28.7027 28.7939 28.9900 29.4151 29.6917 30.1222 30.7413 30.8671 31.0171 31.0424 31.4388 31.7334 32.0176 32.0953 32.2773 32.6463 32.7486 32.8571 33.1736 33.4695 33.9262 34.1088 34.6767 35.0194 35.2428 35.4655 36.3467 36.6105 36.7872 37.3174 37.6782 38.3336 39.4405 39.8565 40.0535 41.2358 41.7602 43.2406 43.9110 45.4401 46.3656 46.7177 47.5498 47.8544 48.1793 48.3076 48.3989 48.4693 48.5030 48.5583 48.6047 48.7052 48.8273 48.8647 48.8952 48.9888 49.0556 49.1282 49.1655 49.2129 49.3746 49.4138 49.6155 49.6490 49.6914 49.8160 49.9592 50.0436 50.3768 50.6261 51.2322 52.2417 52.3155 52.9917 53.3905 54.0045 54.2645 54.5455 55.0856 55.9317 56.8420 57.1066 63.6226 65.7891 66.5593 66.9930 67.8778 68.0969 68.1877 68.5945 69.1111 69.6551 70.0661 71.0532 71.8880 73.2389 73.5144 74.0648 74.2680 74.6636 74.8202 74.9445 75.2188 75.4017 84.5572 87.5107 89.0265 89.4113 270.9180 687.9939 689.4985 691.6658 692.4634 693.6295 694.6083 695.2237 695.7881 697.0196 890.0968 890.8396 898.9339 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.693556 -0.414219 -0.405385 -0.423574 -0.755368 0.477339 0.458773 0.439722 0.445013 -0.928886 0.449651 -0.950085 0.441217 0.446664 0.444782 -0.944641 0.445039 -0.913119 0.454300 -0.952070 0.453295 -0.893731 0.472919 0.466902 -0.912608 0.458236 0.472164 -0.924950 0.448139 0.450923 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3064 9.4142 9.4054 9.4236 8.7554 0.5227 0.5412 0.5603 0.5550 8.9289 0.5503 8.9501 0.5588 0.5533 0.5552 8.9446 0.5550 8.9131 0.5457 8.9521 0.5467 8.8937 0.5271 0.5331 8.9126 0.5418 0.5278 8.9250 0.5519 0.5491 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6936 -0.4142 -0.4054 -0.4236 -0.7554 0.4773 0.4588 0.4397 0.4450 -0.9289 0.4497 -0.9501 0.4412 0.4467 0.4448 -0.9446 0.4450 -0.9131 0.4543 -0.9521 0.4533 -0.8937 0.4729 0.4669 -0.9126 0.4582 0.4722 -0.9250 0.4481 0.4509 3.6673 0.9883 0.9945 0.9825 1.8984 0.7517 0.8139 0.8353 0.8320 1.6037 0.8286 1.5828 0.8316 0.8059 0.8312 1.5927 0.8283 1.6280 0.7845 1.5803 0.8132 1.6553 0.7889 0.7674 1.6285 0.7753 0.7983 1.6105 0.8047 0.8255 3.6673 0.9883 0.9945 0.9825 1.8984 0.7517 0.8139 0.8353 0.8320 1.6037 0.8286 1.5828 0.8316 0.8059 0.8312 1.5927 0.8283 1.6280 0.7845 1.5803 0.8132 1.6553 0.7889 0.7674 1.6285 0.7753 0.7983 1.6105 0.8047 0.8255 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9031 0.9643 0.8104 0.8959 0.7433 0.1148 0.6713 0.1426 0.6873 0.1478 0.1579 0.6747 0.6627 0.1385 0.7503 0.1659 0.6905 0.6837 0.1488 0.6906 0.1384 0.7700 0.1531 0.7080 0.7075 0.7666 0.7748 0.6758 0.7503 0.6712 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012749215 -1010.055062578214 10.56586 -12.76863 -2.20277 12.43944 -13.33024 -0.89080 -3.33532 4.63735 1.30204 2.70943 6.88683 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1473,-1.4267,.0929;-.1329,-2.1538,.7527;-2.392,-1.888,.538;-1.0195,-.0527,.4741;-1.0103,-1.4722,-1.3465;-1.2186,-2.3359,-1.7178;.7954,1.2699,3.133;.626,1.0184,-3.0102;1.9961,-.2039,-1.8721;.5779,2.3933,-.4074;.3932,2.2807,-1.3655;2.8309,.676,-.5808;2.1165,1.3307,-.4594;.0207,1.7331,.0136;2.7715,.1151,.2191;.0903,1.8359,-3.0455;-.8261,1.5059,-2.9665;1.709,1.5838,2.9713;1.6334,2.1469,2.1958;1.4579,-.5776,-2.6027;.6755,-.9468,-2.1622;-.7622,.4502,3.3246;-.9974,.3528,2.3954;-.4569,-.4314,3.5599;-2.4028,.6277,-2.6386;-2.767,1.1272,-1.9021;-1.9826,-.1436,-2.2148;2.4927,-.7652,1.7634;1.65,-1.1807,1.5487;2.2444,.0502,2.247; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.6011275308 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 2.110e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.047 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1473,-1.4267,.0929;-.1329,-2.1538,.7527;-2.392,-1.888,.538;-1.0195,-.0527,.4741;-1.0103,-1.4722,-1.3465;-1.2186,-2.3359,-1.7178;.7954,1.2699,3.133;.626,1.0184,-3.0102;1.9961,-.2039,-1.8721;.5779,2.3933,-.4074;.3932,2.2807,-1.3655;2.8309,.676,-.5808;2.1165,1.3307,-.4594;.0207,1.7331,.0136;2.7715,.1151,.2191;.0903,1.8359,-3.0455;-.8261,1.5059,-2.9665;1.709,1.5838,2.9713;1.6334,2.1469,2.1958;1.4579,-.5776,-2.6027;.6755,-.9468,-2.1622;-.7622,.4502,3.3246;-.9974,.3528,2.3954;-.4569,-.4314,3.5599;-2.4028,.6277,-2.6386;-2.767,1.1272,-1.9021;-1.9826,-.1436,-2.2148;2.4927,-.7652,1.7634;1.65,-1.1807,1.5487;2.2444,.0502,2.247; 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 2158 GEPOL Volume 1386.4993 GEPOL Surface-area 1023.5363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14492171 1055.60112753 -2065.74604924 -3519.31625766 1453.57020842 -0.13092556 -2014.09393593 1003.94901422 2.00617154 61.000006704673 61.000006704673 122.000013409346 -64.221936198664 -5.520768233211 -69.742704431875 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6154 -681.4176 -681.2820 -530.3886 -530.0879 -530.0438 -530.0242 -529.9375 -529.8603 -529.6984 -529.6581 -529.6504 -191.8331 -35.3491 -34.1087 -33.9989 -30.4911 -30.2318 -30.1263 -29.9844 -29.8046 -29.7400 -29.6118 -29.4950 -29.1883 -17.2097 -16.0731 -15.9074 -15.8342 -15.8008 -15.7422 -15.6087 -15.5712 -15.4309 -15.3951 -14.9508 -14.8014 -13.1635 -12.9984 -12.7744 -12.6170 -12.4946 -12.4040 -12.2436 -12.1976 -12.1297 -12.0737 -11.9691 -11.7924 -11.6869 -11.3337 -10.8319 -10.2078 -9.9646 -9.9165 -9.8430 -9.8207 -9.7834 -9.6991 -9.6433 -9.5304 2.5789 3.7036 4.2753 4.6081 5.1673 5.5836 5.9437 6.8560 7.0255 7.2940 7.5188 7.9251 8.3172 8.7027 9.0647 9.2042 9.4391 9.6454 9.8429 10.2105 11.1816 12.8922 13.4411 13.9055 15.1548 22.2758 22.8603 22.9216 23.3407 23.4614 24.0965 24.3387 24.4628 25.1835 25.3901 25.5996 25.8605 26.1416 26.3211 26.4665 26.8473 27.0748 27.2022 27.2877 27.7005 28.1728 28.4357 28.7074 28.8116 28.9618 29.4540 29.7346 30.1622 30.7929 30.8678 31.0285 31.1050 31.4485 31.8139 32.0673 32.1721 32.3295 32.6427 32.8055 32.8558 33.1508 33.4481 33.9744 34.0317 34.6351 34.9810 35.1798 35.3851 36.1848 36.5408 36.7282 37.2736 37.6158 38.3187 39.5307 39.8777 40.0705 41.2604 41.6693 43.2627 43.8539 45.4178 46.2647 46.7715 47.6053 47.8324 48.2032 48.3073 48.4075 48.4670 48.4982 48.5504 48.6042 48.7042 48.8145 48.8453 48.9232 48.9730 49.0371 49.0978 49.1508 49.1922 49.3015 49.4036 49.5273 49.6446 49.6582 49.7548 49.9198 50.0425 50.2893 50.6466 51.2942 52.2200 52.3680 53.0019 53.3985 53.9547 54.2415 54.5958 55.1358 55.9303 56.8674 57.2042 63.5606 65.6534 66.3985 67.0192 67.5289 68.0349 68.2546 68.6706 69.1798 69.7070 70.1142 71.0458 71.8629 73.1663 73.4299 74.1112 74.2944 74.6874 74.9011 75.0305 75.1916 75.3923 84.4395 87.4070 88.9284 89.1955 270.6909 688.0499 689.5280 691.6900 692.5344 693.5859 694.6205 695.1664 695.8610 697.0219 889.9367 890.8260 898.8878 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.701604 -0.414071 -0.405550 -0.430649 -0.755321 0.477126 0.459049 0.439873 0.445464 -0.930487 0.449050 -0.949498 0.439964 0.445546 0.445466 -0.945836 0.445270 -0.913142 0.454436 -0.951797 0.453625 -0.892752 0.472703 0.466951 -0.910926 0.458994 0.471056 -0.927193 0.450145 0.450903 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2984 9.4141 9.4056 9.4306 8.7553 0.5229 0.5410 0.5601 0.5545 8.9305 0.5510 8.9495 0.5600 0.5545 0.5545 8.9458 0.5547 8.9131 0.5456 8.9518 0.5464 8.8928 0.5273 0.5330 8.9109 0.5410 0.5289 8.9272 0.5499 0.5491 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7016 -0.4141 -0.4056 -0.4306 -0.7553 0.4771 0.4590 0.4399 0.4455 -0.9305 0.4490 -0.9495 0.4400 0.4455 0.4455 -0.9458 0.4453 -0.9131 0.4544 -0.9518 0.4536 -0.8928 0.4727 0.4670 -0.9109 0.4590 0.4711 -0.9272 0.4501 0.4509 3.6558 0.9898 0.9953 0.9740 1.8974 0.7521 0.8136 0.8352 0.8315 1.6012 0.8293 1.5837 0.8327 0.8086 0.8306 1.5916 0.8279 1.6278 0.7839 1.5808 0.8127 1.6571 0.7891 0.7669 1.6305 0.7743 0.7990 1.6089 0.8040 0.8259 3.6558 0.9898 0.9953 0.9740 1.8974 0.7521 0.8136 0.8352 0.8315 1.6012 0.8293 1.5837 0.8327 0.8086 0.8306 1.5916 0.8279 1.6278 0.7839 1.5808 0.8127 1.6571 0.7891 0.7669 1.6305 0.7743 0.7990 1.6089 0.8040 0.8259 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9021 0.9642 0.7958 0.8994 0.7432 0.1121 0.6693 0.1442 0.6868 0.1482 0.1588 0.6732 0.6646 0.1373 0.7487 0.1650 0.6928 0.6812 0.1508 0.6906 0.1380 0.7708 0.1542 0.7090 0.7077 0.7671 0.7744 0.6792 0.7462 0.6699 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012774000 -1010.054830113811 10.11853 -12.38539 -2.26686 12.67288 -13.55719 -0.88431 -3.47100 4.76950 1.29850 2.75804 7.01038 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1621,-1.4087,.0886;-.1289,-2.0948,.7592;-2.3859,-1.9259,.5198;-1.0964,-.0393,.4701;-1.0099,-1.4518,-1.3478;-1.2022,-2.3196,-1.7174;.8002,1.267,3.1378;.6219,1.0121,-3.0108;2.0015,-.2087,-1.8751;.5892,2.3859,-.4083;.391,2.2686,-1.364;2.8356,.669,-.5805;2.1235,1.3264,-.4622;.0378,1.726,.0231;2.7775,.1111,.2212;.0863,1.8299,-3.0449;-.8303,1.501,-2.9625;1.7095,1.5909,2.9695;1.6262,2.1337,2.1807;1.4618,-.5831,-2.6044;.6771,-.9448,-2.1623;-.7633,.4404,3.3193;-.9976,.3535,2.387;-.4547,-.4416,3.552;-2.4143,.6285,-2.6372;-2.776,1.1269,-1.8982;-1.99,-.1421,-2.2162;2.5099,-.7629,1.7759;1.6676,-1.1822,1.5677;2.2606,.0538,2.2578; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.6939302095 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 2.090e-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 0.019 sec Total time needed 0.029 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1621,-1.4087,.0886;-.1289,-2.0948,.7592;-2.3859,-1.9259,.5198;-1.0964,-.0393,.4701;-1.0099,-1.4518,-1.3478;-1.2022,-2.3196,-1.7174;.8002,1.267,3.1378;.6219,1.0121,-3.0108;2.0015,-.2087,-1.8751;.5892,2.3859,-.4083;.391,2.2686,-1.364;2.8356,.669,-.5805;2.1235,1.3264,-.4622;.0378,1.726,.0231;2.7775,.1111,.2212;.0863,1.8299,-3.0449;-.8303,1.501,-2.9625;1.7095,1.5909,2.9695;1.6262,2.1337,2.1807;1.4618,-.5831,-2.6044;.6771,-.9448,-2.1623;-.7633,.4404,3.3193;-.9976,.3535,2.387;-.4547,-.4416,3.552;-2.4143,.6285,-2.6372;-2.776,1.1269,-1.8982;-1.99,-.1421,-2.2162;2.5099,-.7629,1.7759;1.6676,-1.1822,1.5677;2.2606,.0538,2.2578; 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 2153 GEPOL Volume 1385.6725 GEPOL Surface-area 1022.8754 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14539122 1055.69393021 -2065.83932143 -3519.44650650 1453.60718508 -0.13100085 -2014.12091501 1003.97552379 2.00614544 61.000051774040 61.000051774040 122.000103548080 -64.224456060870 -5.521143825583 -69.745599886453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6419 -681.3975 -681.2757 -530.3929 -530.0782 -530.0379 -530.0328 -529.9361 -529.8851 -529.7091 -529.6535 -529.6483 -191.7678 -35.3923 -34.1446 -33.9960 -30.4684 -30.2298 -30.1202 -29.9850 -29.8055 -29.7401 -29.6131 -29.4966 -29.1886 -17.2178 -16.0884 -15.9085 -15.8323 -15.7974 -15.7396 -15.6081 -15.5724 -15.4373 -15.4019 -14.9651 -14.8324 -13.1738 -12.9964 -12.7811 -12.6107 -12.4964 -12.4088 -12.2465 -12.1990 -12.1243 -12.0777 -11.9707 -11.7861 -11.6981 -11.3224 -10.8248 -10.2024 -9.9596 -9.9197 -9.8369 -9.8270 -9.7841 -9.7048 -9.6427 -9.5334 2.5653 3.7071 4.2728 4.6150 5.1756 5.5797 5.9402 6.8542 7.0424 7.3145 7.5263 7.9438 8.3342 8.6976 9.0570 9.2010 9.4331 9.6490 9.8354 10.2218 11.1987 12.9264 13.4802 13.9705 15.2430 22.2913 22.8735 22.9367 23.3444 23.4727 24.1317 24.3252 24.4908 25.1862 25.4040 25.6068 25.8875 26.1477 26.3244 26.4995 26.8227 27.0616 27.1818 27.2865 27.6721 28.1774 28.4370 28.7002 28.7980 28.9770 29.4334 29.7098 30.1367 30.7708 30.8630 31.0104 31.0919 31.4290 31.7723 32.0603 32.1213 32.2939 32.6371 32.7905 32.8464 33.1511 33.4450 33.9419 34.0639 34.6575 35.0162 35.2235 35.4118 36.2583 36.5926 36.7586 37.3201 37.6915 38.3356 39.5332 39.8863 40.0509 41.2641 41.7296 43.2876 43.9383 45.4422 46.4224 46.8338 47.5879 47.8615 48.1996 48.3158 48.4061 48.4841 48.5030 48.5611 48.6045 48.7105 48.8263 48.8559 48.9133 48.9967 49.0872 49.1284 49.1882 49.2271 49.3867 49.4067 49.5995 49.6460 49.6902 49.7864 49.9565 50.0482 50.3384 50.6397 51.2737 52.2659 52.3441 53.0146 53.3944 53.9828 54.2769 54.5710 55.1375 55.9214 56.8986 57.1717 63.6875 65.7700 66.5520 67.0458 67.7576 68.0647 68.2046 68.6097 69.1569 69.6728 70.0979 71.0432 71.9253 73.2061 73.4870 74.0533 74.2988 74.6683 74.8529 74.9782 75.1941 75.3709 84.5606 87.5304 89.0940 89.4126 270.9471 688.0322 689.5125 691.6860 692.5039 693.6117 694.6166 695.1799 695.8267 697.0207 890.0870 890.8962 898.9708 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.693492 -0.413066 -0.403863 -0.425114 -0.755064 0.477131 0.458720 0.439768 0.445298 -0.929585 0.449216 -0.949735 0.440433 0.446105 0.445218 -0.945283 0.445161 -0.912816 0.454497 -0.951943 0.453416 -0.893648 0.472903 0.466922 -0.911653 0.458676 0.471564 -0.926939 0.449463 0.450729 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3065 9.4131 9.4039 9.4251 8.7551 0.5229 0.5413 0.5602 0.5547 8.9296 0.5508 8.9497 0.5596 0.5539 0.5548 8.9453 0.5548 8.9128 0.5455 8.9519 0.5466 8.8936 0.5271 0.5331 8.9117 0.5413 0.5284 8.9269 0.5505 0.5493 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6935 -0.4131 -0.4039 -0.4251 -0.7551 0.4771 0.4587 0.4398 0.4453 -0.9296 0.4492 -0.9497 0.4404 0.4461 0.4452 -0.9453 0.4452 -0.9128 0.4545 -0.9519 0.4534 -0.8936 0.4729 0.4669 -0.9117 0.4587 0.4716 -0.9269 0.4495 0.4507 3.6667 0.9905 0.9965 0.9806 1.8981 0.7520 0.8139 0.8353 0.8317 1.6025 0.8290 1.5833 0.8323 0.8071 0.8309 1.5921 0.8280 1.6284 0.7840 1.5805 0.8130 1.6556 0.7891 0.7672 1.6296 0.7748 0.7986 1.6089 0.8048 0.8259 3.6667 0.9905 0.9965 0.9806 1.8981 0.7520 0.8139 0.8353 0.8317 1.6025 0.8290 1.5833 0.8323 0.8071 0.8309 1.5921 0.8280 1.6284 0.7840 1.5805 0.8130 1.6556 0.7891 0.7672 1.6296 0.7748 0.7986 1.6089 0.8048 0.8259 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9021 0.9664 0.8054 0.8983 0.7433 0.1131 0.6705 0.1433 0.6870 0.1481 0.1586 0.6737 0.6639 0.1378 0.7496 0.1653 0.6919 0.6819 0.1503 0.6907 0.1381 0.7704 0.1537 0.7086 0.7068 0.7668 0.7746 0.6779 0.7465 0.6706 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012770393 -1010.055110629582 10.30409 -12.53203 -2.22795 12.54331 -13.43427 -0.89096 -3.42282 4.73128 1.30847 2.73307 6.94690 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1497,-1.4097,.0938;-.1204,-2.1051,.7604;-2.3754,-1.9119,.5381;-1.0636,-.0392,.4679;-1.0087,-1.4606,-1.3431;-1.2028,-2.33,-1.7077;.7986,1.2641,3.1439;.624,1.015,-3.0126;1.9971,-.2048,-1.8759;.5872,2.3975,-.4124;.3904,2.2777,-1.3684;2.8305,.6728,-.582;2.1224,1.3345,-.4654;.0424,1.7306,.018;2.7634,.1106,.2165;.0887,1.833,-3.0501;-.8275,1.5037,-2.9646;1.7093,1.5832,2.9729;1.6254,2.1342,2.1892;1.4591,-.5809,-2.6058;.6753,-.9459,-2.1647;-.769,.4411,3.3194;-.9854,.3488,2.3821;-.4617,-.4387,3.5639;-2.4077,.626,-2.6357;-2.7691,1.1245,-1.8965;-1.9849,-.1455,-2.2153;2.4886,-.7692,1.7638;1.6434,-1.1836,1.5571;2.2458,.0469,2.2509; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.4751491075 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 2.088e-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 0.023 sec Total time needed 0.033 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1497,-1.4097,.0938;-.1204,-2.1051,.7604;-2.3754,-1.9119,.5381;-1.0636,-.0392,.4679;-1.0087,-1.4606,-1.3431;-1.2028,-2.33,-1.7077;.7986,1.2641,3.1439;.624,1.015,-3.0126;1.9971,-.2048,-1.8759;.5872,2.3975,-.4124;.3904,2.2777,-1.3684;2.8305,.6728,-.582;2.1224,1.3345,-.4654;.0424,1.7306,.018;2.7634,.1106,.2165;.0887,1.833,-3.0501;-.8275,1.5037,-2.9646;1.7093,1.5832,2.9729;1.6254,2.1342,2.1892;1.4591,-.5809,-2.6058;.6753,-.9459,-2.1647;-.769,.4411,3.3194;-.9854,.3488,2.3821;-.4617,-.4387,3.5639;-2.4077,.626,-2.6357;-2.7691,1.1245,-1.8965;-1.9849,-.1455,-2.2153;2.4886,-.7692,1.7638;1.6434,-1.1836,1.5571;2.2458,.0469,2.2509; 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 2154 GEPOL Volume 1385.2742 GEPOL Surface-area 1022.2913 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14565090 1056.47514911 -2066.62080001 -3521.01644163 1454.39564162 -0.13116994 -2014.11394931 1003.96829841 2.00615294 61.000022511585 61.000022511585 122.000045023169 -64.223487238459 -5.521183308214 -69.744670546674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6597 -681.4060 -681.2813 -530.3964 -530.0796 -530.0452 -530.0377 -529.9245 -529.8844 -529.7079 -529.6567 -529.6476 -191.7837 -35.4036 -34.1593 -34.0020 -30.4585 -30.2282 -30.1144 -29.9814 -29.8052 -29.7376 -29.6124 -29.4937 -29.1872 -17.2303 -16.0930 -15.9068 -15.8325 -15.7985 -15.7379 -15.6076 -15.5657 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48.6023 48.7130 48.8293 48.8536 48.9231 49.0011 49.1000 49.1274 49.1979 49.2270 49.3874 49.4020 49.5831 49.6504 49.6915 49.7804 49.9596 50.0625 50.3280 50.6510 51.2947 52.2807 52.3666 53.0351 53.3948 53.9736 54.2969 54.5849 55.1778 55.9136 56.9208 57.1904 63.7068 65.7512 66.5760 67.0689 67.7038 68.0444 68.2104 68.6047 69.1916 69.6841 70.1140 71.0376 71.9245 73.1966 73.4696 74.0344 74.3076 74.6596 74.8637 74.9799 75.1835 75.3487 84.5608 87.5378 89.0991 89.3992 270.9408 688.0612 689.5228 691.6990 692.5278 693.6075 694.6174 695.1591 695.8471 697.0254 890.0750 890.8973 898.9831 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.693887 -0.412707 -0.403809 -0.425274 -0.754640 0.477151 0.458683 0.439741 0.445412 -0.929878 0.448949 -0.949623 0.440225 0.445929 0.445366 -0.945457 0.445159 -0.912580 0.454700 -0.951873 0.453487 -0.894193 0.473203 0.466900 -0.911315 0.458787 0.471401 -0.928297 0.450141 0.450523 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3061 9.4127 9.4038 9.4253 8.7546 0.5228 0.5413 0.5603 0.5546 8.9299 0.5511 8.9496 0.5598 0.5541 0.5546 8.9455 0.5548 8.9126 0.5453 8.9519 0.5465 8.8942 0.5268 0.5331 8.9113 0.5412 0.5286 8.9283 0.5499 0.5495 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6939 -0.4127 -0.4038 -0.4253 -0.7546 0.4772 0.4587 0.4397 0.4454 -0.9299 0.4489 -0.9496 0.4402 0.4459 0.4454 -0.9455 0.4452 -0.9126 0.4547 -0.9519 0.4535 -0.8942 0.4732 0.4669 -0.9113 0.4588 0.4714 -0.9283 0.4501 0.4505 3.6660 0.9915 0.9967 0.9807 1.8984 0.7520 0.8139 0.8353 0.8315 1.6019 0.8293 1.5835 0.8325 0.8075 0.8308 1.5919 0.8279 1.6287 0.7837 1.5807 0.8129 1.6548 0.7890 0.7671 1.6300 0.7746 0.7988 1.6077 0.8052 0.8261 3.6660 0.9915 0.9967 0.9807 1.8984 0.7520 0.8139 0.8353 0.8315 1.6019 0.8293 1.5835 0.8325 0.8075 0.8308 1.5919 0.8279 1.6287 0.7837 1.5807 0.8129 1.6548 0.7890 0.7671 1.6300 0.7746 0.7988 1.6077 0.8052 0.8261 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9003 0.9667 0.8035 0.8998 0.7433 0.1125 0.6706 0.1432 0.6869 0.1483 0.1589 0.6732 0.6645 0.1376 0.7492 0.1650 0.6925 0.6811 0.1509 0.6908 0.1379 0.7705 0.1538 0.7089 0.7056 0.7669 0.7745 0.6786 0.7438 0.6706 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012791628 -1010.055134847988 10.17579 -12.41137 -2.23558 12.54119 -13.43609 -0.89489 -3.45886 4.77890 1.32004 2.74612 6.98008 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1376,-1.403,.1011;-.1057,-2.0992,.7658;-2.3616,-1.9033,.5566;-1.0451,-.0314,.4651;-1.0054,-1.464,-1.3355;-1.1963,-2.3375,-1.6926;.7974,1.2583,3.1548;.6248,1.0165,-3.0177;1.9939,-.2014,-1.8791;.5918,2.4119,-.4203;.3908,2.2866,-1.3752;2.8253,.6741,-.5846;2.1244,1.344,-.473;.0554,1.74,.0144;2.7465,.1104,.212;.089,1.8344,-3.0561;-.8263,1.5033,-2.9687;1.7075,1.5766,2.9783;1.62,2.1257,2.1931;1.4567,-.5794,-2.6089;.6737,-.9456,-2.1676;-.7767,.4361,3.3177;-.9731,.3428,2.3749;-.4733,-.442,3.5739;-2.4036,.6219,-2.6317;-2.7626,1.1201,-1.8909;-1.9798,-.1499,-2.2136;2.4673,-.7753,1.7526;1.6214,-1.1897,1.5476;2.227,.0382,2.2454; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.4126625751 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 2.087e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1376,-1.403,.1011;-.1057,-2.0992,.7658;-2.3616,-1.9033,.5566;-1.0451,-.0314,.4651;-1.0054,-1.464,-1.3355;-1.1963,-2.3375,-1.6926;.7974,1.2583,3.1548;.6248,1.0165,-3.0177;1.9939,-.2014,-1.8791;.5918,2.4119,-.4203;.3908,2.2866,-1.3752;2.8253,.6741,-.5846;2.1244,1.344,-.473;.0554,1.74,.0144;2.7465,.1104,.212;.089,1.8344,-3.0561;-.8263,1.5033,-2.9687;1.7075,1.5766,2.9783;1.62,2.1257,2.1931;1.4567,-.5794,-2.6089;.6737,-.9456,-2.1676;-.7767,.4361,3.3177;-.9731,.3428,2.3749;-.4733,-.442,3.5739;-2.4036,.6219,-2.6317;-2.7626,1.1201,-1.8909;-1.9798,-.1499,-2.2136;2.4673,-.7753,1.7526;1.6214,-1.1897,1.5476;2.227,.0382,2.2454; 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 2152 GEPOL Volume 1384.7265 GEPOL Surface-area 1021.4205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14600465 1057.41266258 -2067.55866723 -3522.87713132 1455.31846409 -0.13135100 -2014.10528279 1003.95927813 2.00616233 60.999996781530 60.999996781530 121.999993563060 -64.222389417926 -5.521244517192 -69.743633935119 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6849 -681.4200 -681.2836 -530.3906 -530.0801 -530.0528 -530.0413 -529.9133 -529.8896 -529.7074 -529.6554 -529.6471 -191.7979 -35.4145 -34.1815 -34.0017 -30.4443 -30.2269 -30.1082 -29.9791 -29.8059 -29.7365 -29.6126 -29.4911 -29.1849 -17.2440 -16.1061 -15.9072 -15.8337 -15.8026 -15.7338 -15.6073 -15.5560 -15.4256 -15.4140 -14.9758 -14.8481 -13.1841 -13.0029 -12.7988 -12.6141 -12.4934 -12.4085 -12.2424 -12.2043 -12.1207 -12.0807 -11.9718 -11.7998 -11.7110 -11.3382 -10.8348 -10.1947 -9.9634 -9.9205 -9.8439 -9.8235 -9.7744 -9.7024 -9.6424 -9.5313 2.5733 3.7105 4.2652 4.6269 5.2014 5.6035 5.9404 6.8722 7.0164 7.3233 7.5375 7.9465 8.3331 8.6948 9.0596 9.1865 9.4401 9.6464 9.8567 10.2705 11.1875 12.9340 13.4828 13.9449 15.2428 22.2823 22.8678 22.9289 23.3751 23.4893 24.1364 24.3488 24.4830 25.1847 25.3947 25.6137 25.8580 26.1351 26.3090 26.4947 26.8082 27.0553 27.2146 27.2682 27.6573 28.1776 28.4212 28.6803 28.8109 28.9747 29.4342 29.7063 30.1620 30.7528 30.8849 30.9915 31.1746 31.4147 31.8205 32.0962 32.1612 32.2921 32.6474 32.8038 32.8642 33.1730 33.4461 33.9682 34.0492 34.6610 35.0546 35.2177 35.3764 36.2089 36.5647 36.7421 37.3319 37.6921 38.3324 39.5886 39.9201 40.0425 41.2758 41.7068 43.3032 44.0088 45.4623 46.4027 46.8239 47.6052 47.8977 48.1967 48.3181 48.4067 48.4715 48.5098 48.5688 48.5983 48.7121 48.8334 48.8515 48.9276 49.0057 49.1104 49.1253 49.2118 49.2251 49.3753 49.3985 49.5739 49.6508 49.6990 49.7801 49.9663 50.0816 50.3329 50.6648 51.3177 52.3076 52.3873 53.0696 53.3914 53.9704 54.3246 54.5976 55.2307 55.9012 56.9364 57.1914 63.7154 65.7307 66.6320 67.1100 67.6723 68.0211 68.2042 68.5763 69.2630 69.6998 70.1491 71.0513 71.9064 73.2180 73.4631 73.9879 74.3120 74.6527 74.8752 74.9760 75.1850 75.3413 84.5688 87.5412 89.0768 89.3798 270.9355 688.1025 689.5319 691.7145 692.5557 693.6120 694.6222 695.1422 695.8697 697.0368 890.0661 890.8593 898.9825 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.694838 -0.413274 -0.404615 -0.424378 -0.753918 0.477299 0.458548 0.439752 0.445530 -0.929900 0.448812 -0.949689 0.440159 0.445919 0.445479 -0.945434 0.445128 -0.912146 0.454898 -0.951939 0.453475 -0.895067 0.473684 0.466802 -0.911163 0.458836 0.471348 -0.930002 0.450996 0.450023 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3052 9.4133 9.4046 9.4244 8.7539 0.5227 0.5415 0.5602 0.5545 8.9299 0.5512 8.9497 0.5598 0.5541 0.5545 8.9454 0.5549 8.9121 0.5451 8.9519 0.5465 8.8951 0.5263 0.5332 8.9112 0.5412 0.5287 8.9300 0.5490 0.5500 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6948 -0.4133 -0.4046 -0.4244 -0.7539 0.4773 0.4585 0.4398 0.4455 -0.9299 0.4488 -0.9497 0.4402 0.4459 0.4455 -0.9454 0.4451 -0.9121 0.4549 -0.9519 0.4535 -0.8951 0.4737 0.4668 -0.9112 0.4588 0.4713 -0.9300 0.4510 0.4500 3.6645 0.9917 0.9957 0.9822 1.8992 0.7519 0.8140 0.8353 0.8314 1.6018 0.8294 1.5835 0.8326 0.8074 0.8308 1.5920 0.8279 1.6293 0.7834 1.5807 0.8129 1.6535 0.7889 0.7673 1.6302 0.7746 0.7988 1.6061 0.8058 0.8266 3.6645 0.9917 0.9957 0.9822 1.8992 0.7519 0.8140 0.8353 0.8314 1.6018 0.8294 1.5835 0.8326 0.8074 0.8308 1.5920 0.8279 1.6293 0.7834 1.5807 0.8129 1.6535 0.7889 0.7673 1.6302 0.7746 0.7988 1.6061 0.8058 0.8266 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8959 0.9658 0.8036 0.9017 0.7431 0.1120 0.6712 0.1426 0.6868 0.1484 0.1593 0.6727 0.6648 0.1376 0.7492 0.1649 0.6927 0.6803 0.1516 0.6911 0.1376 0.7704 0.1538 0.7091 0.7040 0.7669 0.7744 0.6790 0.7400 0.6711 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012817740 -1010.055163674885 10.06051 -12.29872 -2.23821 12.47452 -13.38329 -0.90878 -3.50795 4.83580 1.32784 2.75656 7.00663 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1318,-1.3976,.1063;-.0975,-2.0936,.7712;-2.355,-1.8994,.5652;-1.0404,-.026,.4672;-1.0018,-1.463,-1.3296;-1.1899,-2.3388,-1.6828;.7937,1.2547,3.1598;.6238,1.0164,-3.0212;1.993,-.1997,-1.8818;.5993,2.422,-.4284;.3952,2.2923,-1.3823;2.8235,.6736,-.5869;2.1267,1.3481,-.4788;.064,1.7525,.011;2.7385,.1106,.2096;.0874,1.8339,-3.0608;-.8273,1.502,-2.9701;1.704,1.5716,2.9821;1.6156,2.1187,2.1948;1.4559,-.5785,-2.6114;.6734,-.945,-2.1694;-.7822,.4309,3.3181;-.9731,.3401,2.3747;-.4822,-.4473,3.5763;-2.4029,.6181,-2.6283;-2.7594,1.1169,-1.8868;-1.9774,-.153,-2.2106;2.4597,-.7785,1.747;1.6151,-1.1953,1.541;2.2179,.0325,2.2427; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.7222382375 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 2.088e-02 Time for diagonalization 0.022 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 0.045 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1318,-1.3976,.1063;-.0975,-2.0936,.7712;-2.355,-1.8994,.5652;-1.0404,-.026,.4672;-1.0018,-1.463,-1.3296;-1.1899,-2.3388,-1.6828;.7937,1.2547,3.1598;.6238,1.0164,-3.0212;1.993,-.1997,-1.8818;.5993,2.422,-.4284;.3952,2.2923,-1.3823;2.8235,.6736,-.5869;2.1267,1.3481,-.4788;.064,1.7525,.011;2.7385,.1106,.2096;.0874,1.8339,-3.0608;-.8273,1.502,-2.9701;1.704,1.5716,2.9821;1.6156,2.1187,2.1948;1.4559,-.5785,-2.6114;.6734,-.945,-2.1694;-.7822,.4309,3.3181;-.9731,.3401,2.3747;-.4822,-.4473,3.5763;-2.4029,.6181,-2.6283;-2.7594,1.1169,-1.8868;-1.9774,-.153,-2.2106;2.4597,-.7785,1.747;1.6151,-1.1953,1.541;2.2179,.0325,2.2427; 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 2152 GEPOL Volume 1384.5329 GEPOL Surface-area 1021.0430 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14613557 1057.72223824 -2067.86837381 -3523.48406663 1455.61569282 -0.13141835 -2014.10406509 1003.95792952 2.00616381 60.999985006569 60.999985006569 121.999970013138 -64.222299809905 -5.521287743104 -69.743587553009 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7033 -681.4317 -681.2757 -530.3787 -530.0803 -530.0526 -530.0465 -529.9128 -529.8845 -529.7069 -529.6550 -529.6466 -191.8066 -35.4164 -34.1906 -33.9961 -30.4427 -30.2276 -30.1075 -29.9789 -29.8086 -29.7369 -29.6141 -29.4911 -29.1841 -17.2499 -16.1168 -15.9101 -15.8297 -15.8068 -15.7315 -15.6072 -15.5534 -15.4253 -15.4149 -14.9756 -14.8506 -13.1857 -13.0053 -12.8031 -12.6146 -12.4923 -12.4096 -12.2435 -12.2020 -12.1188 -12.0822 -11.9716 -11.8036 -11.7137 -11.3404 -10.8384 -10.1930 -9.9643 -9.9194 -9.8469 -9.8223 -9.7742 -9.7023 -9.6420 -9.5309 2.5758 3.7145 4.2615 4.6295 5.2086 5.6121 5.9455 6.8766 7.0142 7.3273 7.5391 7.9535 8.3351 8.6957 9.0617 9.1817 9.4457 9.6518 9.8654 10.2814 11.1792 12.9331 13.4784 13.9288 15.2300 22.2839 22.8676 22.9251 23.3836 23.4966 24.1422 24.3521 24.4829 25.1844 25.3917 25.6143 25.8521 26.1319 26.3017 26.4939 26.8063 27.0482 27.2242 27.2698 27.6551 28.1793 28.4194 28.6752 28.8208 28.9769 29.4277 29.7018 30.1699 30.7413 30.8961 30.9894 31.1875 31.4101 31.8349 32.0976 32.1717 32.2954 32.6556 32.8067 32.8814 33.1854 33.4451 33.9753 34.0510 34.6680 35.0736 35.2142 35.3746 36.2040 36.5603 36.7383 37.3324 37.6901 38.3332 39.5932 39.9235 40.0404 41.2762 41.7153 43.2879 44.0293 45.4668 46.3868 46.7978 47.6014 47.9011 48.1945 48.3175 48.4066 48.4672 48.5084 48.5656 48.5957 48.7095 48.8342 48.8501 48.9299 49.0054 49.1076 49.1225 49.2047 49.2361 49.3614 49.3986 49.5685 49.6496 49.7040 49.7810 49.9671 50.0889 50.3361 50.6607 51.3224 52.3208 52.3893 53.0847 53.3919 53.9693 54.3355 54.6005 55.2574 55.8926 56.9415 57.1796 63.7270 65.7089 66.6555 67.1398 67.6552 68.0179 68.2012 68.5545 69.3099 69.7089 70.1788 71.0688 71.8937 73.2461 73.4768 73.9850 74.3245 74.6572 74.8793 74.9675 75.1913 75.3465 84.5805 87.5193 89.0627 89.3538 270.9230 688.1308 689.5333 691.7224 692.5757 693.6205 694.6272 695.1366 695.8817 697.0475 890.0534 890.8262 898.9655 -1.0000000 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.695569 -0.414389 -0.405216 -0.423890 -0.753326 0.477498 0.458454 0.439769 0.445576 -0.929400 0.448794 -0.949872 0.440181 0.445882 0.445555 -0.945408 0.445072 -0.911846 0.454937 -0.951966 0.453439 -0.895418 0.473940 0.466712 -0.911219 0.458830 0.471425 -0.930933 0.451441 0.449810 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3044 9.4144 9.4052 9.4239 8.7533 0.5225 0.5415 0.5602 0.5544 8.9294 0.5512 8.9499 0.5598 0.5541 0.5544 8.9454 0.5549 8.9118 0.5451 8.9520 0.5466 8.8954 0.5261 0.5333 8.9112 0.5412 0.5286 8.9309 0.5486 0.5502 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6956 -0.4144 -0.4052 -0.4239 -0.7533 0.4775 0.4585 0.4398 0.4456 -0.9294 0.4488 -0.9499 0.4402 0.4459 0.4456 -0.9454 0.4451 -0.9118 0.4549 -0.9520 0.4534 -0.8954 0.4739 0.4667 -0.9112 0.4588 0.4714 -0.9309 0.4514 0.4498 3.6635 0.9907 0.9949 0.9829 1.9000 0.7517 0.8140 0.8353 0.8314 1.6023 0.8294 1.5833 0.8327 0.8071 0.8308 1.5920 0.8279 1.6296 0.7833 1.5807 0.8129 1.6530 0.7888 0.7674 1.6301 0.7746 0.7987 1.6051 0.8061 0.8268 3.6635 0.9907 0.9949 0.9829 1.9000 0.7517 0.8140 0.8353 0.8314 1.6023 0.8294 1.5833 0.8327 0.8071 0.8308 1.5920 0.8279 1.6296 0.7833 1.5807 0.8129 1.6530 0.7888 0.7674 1.6301 0.7746 0.7987 1.6051 0.8061 0.8268 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8924 0.9650 0.8047 0.9029 0.7429 0.1119 0.6717 0.1422 0.6867 0.1485 0.1595 0.6724 0.6648 0.1378 0.7499 0.1648 0.6925 0.6799 0.1519 0.6913 0.1375 0.7705 0.1537 0.7092 0.7033 0.7670 0.7744 0.6790 0.7380 0.6714 0 1 0 2 0 3 0 4 4 5 4 26 6 17 6 21 7 15 7 19 8 11 8 19 9 10 9 12 9 13 10 15 11 12 11 14 14 27 15 16 16 24 17 18 17 29 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012824232 -1010.055179094914 10.00736 -12.25064 -2.24327 12.43062 -13.34059 -0.90997 -3.54847 4.87687 1.32839 2.76133 7.01875 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1318,-1.3976,.1063;-.0975,-2.0936,.7712;-2.355,-1.8994,.5652;-1.0404,-.026,.4672;-1.0018,-1.463,-1.3296;-1.1899,-2.3388,-1.6828;.7937,1.2547,3.1598;.6238,1.0164,-3.0212;1.993,-.1997,-1.8818;.5993,2.422,-.4284;.3952,2.2923,-1.3823;2.8235,.6736,-.5869;2.1267,1.3481,-.4788;.064,1.7525,.011;2.7385,.1106,.2096;.0874,1.8339,-3.0608;-.8273,1.502,-2.9701;1.704,1.5716,2.9821;1.6156,2.1187,2.1948;1.4559,-.5785,-2.6114;.6734,-.945,-2.1694;-.7822,.4309,3.3181;-.9731,.3401,2.3747;-.4822,-.4473,3.5763;-2.4029,.6181,-2.6283;-2.7594,1.1169,-1.8868;-1.9774,-.153,-2.2106;2.4597,-.7785,1.747;1.6151,-1.1953,1.541;2.2179,.0325,2.2427; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.7222382375 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 2.088e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.058 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1318,-1.3976,.1063;-.0975,-2.0936,.7712;-2.355,-1.8994,.5652;-1.0404,-.026,.4672;-1.0018,-1.463,-1.3296;-1.1899,-2.3388,-1.6828;.7937,1.2547,3.1598;.6238,1.0164,-3.0212;1.993,-.1997,-1.8818;.5993,2.422,-.4284;.3952,2.2923,-1.3823;2.8235,.6736,-.5869;2.1267,1.3481,-.4788;.064,1.7525,.011;2.7385,.1106,.2096;.0874,1.8339,-3.0608;-.8273,1.502,-2.9701;1.704,1.5716,2.9821;1.6156,2.1187,2.1948;1.4559,-.5785,-2.6114;.6734,-.945,-2.1694;-.7822,.4309,3.3181;-.9731,.3401,2.3747;-.4822,-.4473,3.5763;-2.4029,.6181,-2.6283;-2.7594,1.1169,-1.8868;-1.9774,-.153,-2.2106;2.4597,-.7785,1.747;1.6151,-1.1953,1.541;2.2179,.0325,2.2427; 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 2152 GEPOL Volume 1384.5329 GEPOL Surface-area 1021.0430 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14612930 1057.72223824 -2067.86836754 -3523.48333193 1455.61496439 -0.13141963 -2014.10363758 1003.95750828 2.00616423 60.999985008297 60.999985008297 121.999970016593 -64.222288480240 -5.521287780087 -69.743576260327 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 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