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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.2024,-2.079,-.9156;1.4084,-2.3243,-2.264;1.1564,-3.2654,-.1924;2.2053,-1.2557,-.4131;-.1409,-1.4118,-.7731;-.3355,-1.0227,.1842;-.3308,-.6471,-1.427;-2.0746,1.5937,-1.2823;2.2225,1.4049,-1.6646;-.7969,-2.9818,3.126;-.6433,.6177,-2.2143;.1554,1.1862,-2.0349;-.5725,-.4109,1.4556;-1.535,-.1436,1.497;-.6682,.473,-3.1672;-.4064,-1.1029,2.1419;1.4901,2.0114,-1.5134;1.3454,1.9873,-.5427;-2.6913,2.076,-.7091;-2.1335,2.751,-.2658;-.0004,-2.4397,3.1239;.6119,-2.9273,2.5616;-3.0648,.4112,1.3717;-3.2013,.9925,2.1272;-2.981,1.022,.5968;-1.0431,3.8517,.5949;-.3654,3.2065,.878;-.6252,4.3295,-.1298;.8469,1.8992,1.142;.3917,1.0499,1.3312;1.5149,2.0056,1.8259; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1062.9175621093 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.2024,-2.079,-.9156;1.4084,-2.3243,-2.264;1.1564,-3.2654,-.1924;2.2053,-1.2557,-.4131;-.1409,-1.4118,-.7731;-.3355,-1.0227,.1842;-.3308,-.6471,-1.427;-2.0746,1.5937,-1.2823;2.2225,1.4049,-1.6646;-.7969,-2.9818,3.126;-.6433,.6177,-2.2143;.1554,1.1862,-2.0349;-.5725,-.4109,1.4556;-1.535,-.1436,1.497;-.6682,.473,-3.1672;-.4064,-1.1029,2.1419;1.4901,2.0114,-1.5134;1.3454,1.9873,-.5427;-2.6913,2.076,-.7091;-2.1335,2.751,-.2658;-.0004,-2.4397,3.1239;.6119,-2.9273,2.5616;-3.0648,.4112,1.3717;-3.2013,.9925,2.1272;-2.981,1.022,.5968;-1.0431,3.8517,.5949;-.3654,3.2065,.878;-.6252,4.3295,-.1298;.8469,1.8992,1.142;.3917,1.0499,1.3312;1.5149,2.0056,1.8259; 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 2206 GEPOL Volume 1392.7919 GEPOL Surface-area 1053.6604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60227851 1062.91756211 -2073.51984062 -3518.29102003 1444.77117941 -0.08895762 -2014.94461113 1004.34233262 2.00623288 61.000071051886 61.000071051886 122.000142103772 -64.267762664608 -5.532193189006 -69.799955853613 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5430 -681.5320 -681.5084 -531.1033 -530.6973 -530.6535 -530.5071 -530.5048 -530.2907 -530.1539 -530.1369 -529.8940 -192.1416 -35.6049 -34.3075 -34.2449 -31.4485 -30.7602 -30.6522 -30.5189 -30.3181 -30.1753 -29.9673 -29.8251 -29.5771 -17.6385 -17.2103 -16.5921 -16.4658 -16.2892 -16.1824 -16.0861 -15.9542 -15.8959 -15.8605 -15.7450 -15.2194 -14.9477 -13.6954 -13.3614 -13.0517 -12.9030 -12.7755 -12.6457 -12.5516 -12.3655 -12.2103 -12.0744 -12.0302 -11.8555 -11.6055 -11.4346 -11.1797 -10.5617 -10.4685 -10.3697 -10.3050 -10.1655 -10.0714 -9.9764 -9.8261 2.7202 3.5519 4.1964 4.3451 4.8826 5.0403 5.7522 6.2305 6.4312 6.7330 7.2208 7.8120 7.8892 8.1594 8.3706 8.9968 9.2695 9.3125 9.6286 9.8470 10.2666 10.6353 11.3930 13.0792 13.7665 15.0291 21.5721 22.0340 22.8704 23.0176 23.3713 23.4347 23.8227 23.9530 24.4759 24.8448 25.0285 25.3316 25.4121 26.0702 26.4792 26.6421 26.7312 26.8147 27.0169 27.4432 27.7261 27.9586 28.4294 28.9097 29.1102 29.5049 29.8656 30.1579 30.5903 30.7851 31.0387 31.3918 31.7072 32.0247 32.1122 32.2399 32.3966 32.5298 32.6158 32.8567 33.0465 33.0697 33.3332 33.7042 33.8734 34.4065 34.7679 34.9167 35.1921 35.7078 36.0043 36.0535 36.4261 36.7442 37.1632 37.4105 37.7985 38.1968 38.8961 39.2534 40.9101 42.3022 45.3106 46.0358 46.1068 47.2128 47.4768 47.6617 47.6832 47.9065 47.9864 48.0533 48.1171 48.2774 48.2836 48.3349 48.3702 48.4401 48.4535 48.5322 48.6204 48.7301 48.7817 48.8209 48.9539 48.9686 49.0546 49.1547 49.1862 49.4236 50.2519 51.0132 51.7164 52.0835 52.3035 52.4093 52.8343 53.3048 53.5045 54.0953 54.3885 55.1556 55.6290 56.8043 60.2896 64.8623 66.7304 67.2501 67.8354 68.3261 68.8207 69.3390 69.5761 69.6756 70.0323 70.4233 72.4625 73.1166 73.6938 73.8100 74.6025 74.7954 75.1032 75.3849 76.1977 76.8841 80.4014 82.2467 87.9328 88.9531 88.9596 270.2485 687.9023 688.9043 689.3188 691.5947 694.2526 695.4682 695.9606 697.0487 699.0128 890.6671 891.1510 899.2078 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.696081 -0.396174 -0.398137 -0.401897 -0.820829 0.531915 0.524996 0.452180 0.465641 0.474958 -0.894113 0.481932 -0.942622 0.483285 0.480931 0.483574 -0.907536 0.470727 -0.938679 0.452231 -0.866023 0.473911 -0.913695 0.461998 0.463869 -0.908575 0.464222 0.459733 -0.892751 0.483549 0.475297 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 B F F F O H 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 4.3039 9.3962 9.3981 9.4019 8.8208 0.4681 0.4750 0.5478 0.5344 0.5250 8.8941 0.5181 8.9426 0.5167 0.5191 0.5164 8.9075 0.5293 8.9387 0.5478 8.8660 0.5261 8.9137 0.5380 0.5361 8.9086 0.5358 0.5403 8.8928 0.5165 0.5247 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.6961 -0.3962 -0.3981 -0.4019 -0.8208 0.5319 0.5250 0.4522 0.4656 0.4750 -0.8941 0.4819 -0.9426 0.4833 0.4809 0.4836 -0.9075 0.4707 -0.9387 0.4522 -0.8660 0.4739 -0.9137 0.4620 0.4639 -0.9086 0.4642 0.4597 -0.8928 0.4835 0.4753 3.6800 1.0014 0.9991 0.9986 1.8140 0.7321 0.7461 0.8116 0.7705 0.7588 1.7120 0.7919 1.6661 0.7941 0.7547 0.7920 1.6478 0.8001 1.6047 0.8230 1.6942 0.7637 1.6374 0.7709 0.8129 1.6355 0.8062 0.7730 1.7031 0.7854 0.7596 3.6800 1.0014 0.9991 0.9986 1.8140 0.7321 0.7461 0.8116 0.7705 0.7588 1.7120 0.7919 1.6661 0.7941 0.7547 0.7920 1.6478 0.8001 1.6047 0.8230 1.6942 0.7637 1.6374 0.7709 0.8129 1.6355 0.8062 0.7730 1.7031 0.7854 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9669 0.9579 0.9561 0.7500 0.4818 0.5268 0.2462 0.2118 0.7162 0.7651 0.7600 0.6044 0.7516 0.1835 0.5938 0.6254 0.1326 0.1951 0.1630 0.6625 0.1344 0.6697 0.1743 0.1531 0.7545 0.7713 0.6389 0.6791 0.7739 0.1252 0.6472 0.7576 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 19 25 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013032315 -1010.512013539741 -14.12883 14.13601 0.00718 22.34235 -20.61059 1.73175 9.89906 -8.25486 1.64420 2.38797 6.06974 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.2023,-2.075,-.9169;1.4074,-2.3221,-2.2652;1.1617,-3.2613,-.193;2.2029,-1.2473,-.4158;-.1428,-1.4117,-.7736;-.337,-1.0227,.1835;-.3327,-.6467,-1.4269;-2.0741,1.5924,-1.283;2.2222,1.4013,-1.6626;-.7956,-2.98,3.1321;-.644,.6187,-2.2147;.1586,1.1821,-2.0366;-.5737,-.4108,1.4558;-1.5362,-.1436,1.4969;-.6697,.4732,-3.1671;-.4079,-1.1034,2.1418;1.4915,2.0099,-1.5127;1.3454,1.9851,-.5424;-2.6905,2.0753,-.7101;-2.1322,2.7496,-.2663;.0007,-2.438,3.1244;.6102,-2.9277,2.5613;-3.0664,.4115,1.3714;-3.202,.9928,2.1266;-2.9818,1.0222,.5967;-1.0419,3.8483,.595;-.3629,3.2037,.8754;-.6245,4.3309,-.1255;.8471,1.8979,1.1422;.3921,1.0483,1.3311;1.5152,2.0042,1.8266; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1063.1622869209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.974e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.2023,-2.075,-.9169;1.4074,-2.3221,-2.2652;1.1617,-3.2613,-.193;2.2029,-1.2473,-.4158;-.1428,-1.4117,-.7736;-.337,-1.0227,.1835;-.3327,-.6467,-1.4269;-2.0741,1.5924,-1.283;2.2222,1.4013,-1.6626;-.7956,-2.98,3.1321;-.644,.6187,-2.2147;.1586,1.1821,-2.0366;-.5737,-.4108,1.4558;-1.5362,-.1436,1.4969;-.6697,.4732,-3.1671;-.4079,-1.1034,2.1418;1.4915,2.0099,-1.5127;1.3454,1.9851,-.5424;-2.6905,2.0753,-.7101;-2.1322,2.7496,-.2663;.0007,-2.438,3.1244;.6102,-2.9277,2.5613;-3.0664,.4115,1.3714;-3.202,.9928,2.1266;-2.9818,1.0222,.5967;-1.0419,3.8483,.595;-.3629,3.2037,.8754;-.6245,4.3309,-.1255;.8471,1.8979,1.1422;.3921,1.0483,1.3311;1.5152,2.0042,1.8266; 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 2206 GEPOL Volume 1392.8930 GEPOL Surface-area 1053.5437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1010.60233020 1063.16228692 -2073.76461712 -3518.77682379 1445.01220666 -0.08890597 -2014.94795671 1004.34562650 2.00622963 61.000071741003 61.000071741003 122.000143482006 -64.268213580682 -5.532251256129 -69.800464836811 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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-16.0877 -15.9538 -15.8999 -15.8666 -15.7441 -15.2205 -14.9463 -13.6964 -13.3623 -13.0564 -12.9045 -12.7750 -12.6465 -12.5522 -12.3699 -12.2080 -12.0761 -12.0315 -11.8553 -11.6061 -11.4357 -11.1831 -10.5624 -10.4688 -10.3705 -10.3038 -10.1691 -10.0724 -9.9774 -9.8235 2.7226 3.5544 4.1975 4.3463 4.8876 5.0411 5.7525 6.2306 6.4371 6.7342 7.2200 7.8160 7.8909 8.1603 8.3797 9.0030 9.2731 9.3197 9.6300 9.8484 10.2643 10.6320 11.3910 13.0791 13.7566 15.0225 21.5742 22.0304 22.8702 23.0184 23.3680 23.4330 23.8209 23.9539 24.4777 24.8449 25.0295 25.3325 25.4118 26.0731 26.4829 26.6441 26.7310 26.8158 27.0203 27.4442 27.7254 27.9624 28.4302 28.9225 29.1114 29.5047 29.8680 30.1602 30.5960 30.7826 31.0445 31.3991 31.7056 32.0280 32.1170 32.2382 32.4044 32.5319 32.6155 32.8543 33.0561 33.0658 33.3366 33.7091 33.8761 34.4084 34.7712 34.9148 35.1927 35.7208 36.0016 36.0665 36.4335 36.7489 37.1596 37.4133 37.8110 38.1873 38.8987 39.2535 40.9040 42.3030 45.3056 46.0184 46.1175 47.2141 47.4755 47.6607 47.6799 47.8999 47.9862 48.0504 48.1147 48.2775 48.2823 48.3349 48.3702 48.4381 48.4546 48.5324 48.6173 48.7281 48.7790 48.8197 48.9485 48.9706 49.0470 49.1496 49.1799 49.4233 50.2461 51.0120 51.7168 52.0819 52.3009 52.4187 52.8366 53.3104 53.5044 54.0987 54.3904 55.1585 55.6310 56.8023 60.2877 64.8709 66.7293 67.2413 67.8797 68.3464 68.8356 69.3476 69.5767 69.6763 70.0243 70.4494 72.4703 73.1125 73.6906 73.8327 74.6170 74.8033 75.1213 75.4066 76.1839 76.8736 80.3847 82.2461 87.9297 88.9338 88.9642 270.2387 687.9060 688.9132 689.3291 691.6033 694.2685 695.4833 695.9739 697.0508 699.0110 890.6538 891.1532 899.2044 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.696328 -0.396198 -0.398149 -0.402110 -0.820643 0.531905 0.525030 0.452173 0.465590 0.474930 -0.894051 0.481972 -0.942675 0.483245 0.480922 0.483610 -0.907549 0.470688 -0.938859 0.452260 -0.865963 0.473942 -0.913704 0.461991 0.463841 -0.908707 0.464322 0.459670 -0.892716 0.483570 0.475337 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 B F F F O H 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 4.3037 9.3962 9.3981 9.4021 8.8206 0.4681 0.4750 0.5478 0.5344 0.5251 8.8941 0.5180 8.9427 0.5168 0.5191 0.5164 8.9075 0.5293 8.9389 0.5477 8.8660 0.5261 8.9137 0.5380 0.5362 8.9087 0.5357 0.5403 8.8927 0.5164 0.5247 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.6963 -0.3962 -0.3981 -0.4021 -0.8206 0.5319 0.5250 0.4522 0.4656 0.4749 -0.8941 0.4820 -0.9427 0.4832 0.4809 0.4836 -0.9075 0.4707 -0.9389 0.4523 -0.8660 0.4739 -0.9137 0.4620 0.4638 -0.9087 0.4643 0.4597 -0.8927 0.4836 0.4753 3.6797 1.0014 0.9991 0.9983 1.8144 0.7322 0.7461 0.8117 0.7706 0.7588 1.7121 0.7919 1.6660 0.7942 0.7547 0.7919 1.6478 0.8002 1.6045 0.8230 1.6943 0.7637 1.6374 0.7709 0.8129 1.6353 0.8062 0.7731 1.7032 0.7854 0.7596 3.6797 1.0014 0.9991 0.9983 1.8144 0.7322 0.7461 0.8117 0.7706 0.7588 1.7121 0.7918 1.6660 0.7942 0.7547 0.7919 1.6478 0.8002 1.6045 0.8230 1.6943 0.7637 1.6374 0.7709 0.8129 1.6353 0.8062 0.7731 1.7032 0.7854 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9669 0.9579 0.9557 0.7500 0.4819 0.5270 0.2461 0.2117 0.7161 0.7651 0.7600 0.6045 0.7516 0.1835 0.5939 0.6253 0.1327 0.1950 0.1631 0.6625 0.1344 0.6696 0.1743 0.1532 0.7545 0.7714 0.6390 0.6787 0.7740 0.1254 0.6471 0.7575 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 19 25 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013038335 -1010.512017476399 -14.13327 14.13910 0.00583 22.29728 -20.58015 1.71713 9.91591 -8.26359 1.65232 2.38301 6.05713 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.2023,-2.075,-.9169;1.4074,-2.3221,-2.2652;1.1617,-3.2613,-.193;2.2029,-1.2473,-.4158;-.1428,-1.4117,-.7736;-.337,-1.0227,.1835;-.3327,-.6467,-1.4269;-2.0741,1.5924,-1.283;2.2222,1.4013,-1.6626;-.7956,-2.98,3.1321;-.644,.6187,-2.2147;.1586,1.1821,-2.0366;-.5737,-.4108,1.4558;-1.5362,-.1436,1.4969;-.6697,.4732,-3.1671;-.4079,-1.1034,2.1418;1.4915,2.0099,-1.5127;1.3454,1.9851,-.5424;-2.6905,2.0753,-.7101;-2.1322,2.7496,-.2663;.0007,-2.438,3.1244;.6102,-2.9277,2.5613;-3.0664,.4115,1.3714;-3.202,.9928,2.1266;-2.9818,1.0222,.5967;-1.0419,3.8483,.595;-.3629,3.2037,.8754;-.6245,4.3309,-.1255;.8471,1.8979,1.1422;.3921,1.0483,1.3311;1.5152,2.0042,1.8266; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1063.1622869209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.974e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.2023,-2.075,-.9169;1.4074,-2.3221,-2.2652;1.1617,-3.2613,-.193;2.2029,-1.2473,-.4158;-.1428,-1.4117,-.7736;-.337,-1.0227,.1835;-.3327,-.6467,-1.4269;-2.0741,1.5924,-1.283;2.2222,1.4013,-1.6626;-.7956,-2.98,3.1321;-.644,.6187,-2.2147;.1586,1.1821,-2.0366;-.5737,-.4108,1.4558;-1.5362,-.1436,1.4969;-.6697,.4732,-3.1671;-.4079,-1.1034,2.1418;1.4915,2.0099,-1.5127;1.3454,1.9851,-.5424;-2.6905,2.0753,-.7101;-2.1322,2.7496,-.2663;.0007,-2.438,3.1244;.6102,-2.9277,2.5613;-3.0664,.4115,1.3714;-3.202,.9928,2.1266;-2.9818,1.0222,.5967;-1.0419,3.8483,.595;-.3629,3.2037,.8754;-.6245,4.3309,-.1255;.8471,1.8979,1.1422;.3921,1.0483,1.3311;1.5152,2.0042,1.8266; 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 2206 GEPOL Volume 1392.8930 GEPOL Surface-area 1053.5437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60229183 1063.16228692 -2073.76457875 -3518.77631103 1445.01173228 -0.08890170 -2014.94741322 1004.34512139 2.00623010 61.000071742149 61.000071742149 122.000143484298 -64.268346283257 -5.532256447383 -69.800602730640 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5452 -681.5346 -681.5113 -531.1042 -530.6968 -530.6486 -530.5115 -530.5075 -530.2884 -530.1485 -530.1224 -529.8902 -192.1458 -35.6049 -34.3076 -34.2458 -31.4526 -30.7615 -30.6545 -30.5204 -30.3186 -30.1773 -29.9694 -29.8253 -29.5761 -17.6386 -17.2120 -16.5908 -16.4644 -16.2891 -16.1829 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