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:-.6515,-1.7795,-.0914;.0583,-2.9392,.2473;-.9082,-1.797,-1.4902;-1.9098,-1.7906,.5495;.1474,-.6436,.3086;-.2973,.1932,.1346;2.0311,-3.0772,-1.6186;-.6754,1.9934,-1.4468;2.3046,-.8816,-1.9972;-2.4653,1.5697,1.1936;-1.8791,1.9296,.4871;1.6587,2.9203,.4011;1.6163,2.2695,1.1383;-2.4746,.6184,1.0364;2.2187,2.4987,-.2579;-.8398,2.6112,-.7081;.0421,2.7435,-.2984;2.1498,-2.7096,-2.5037;1.2499,-2.6563,-2.8455;2.2283,.0117,-1.6162;1.6803,-.138,-.8293;1.4375,1.057,2.3782;1.1635,.3199,1.8127;.6003,1.3309,2.8203;-.2091,.8459,-2.7996;.6963,.6372,-2.4983;-.7037,.0577,-2.5469;-.9824,1.7294,3.4832;-1.192,.8999,3.9454;-1.5375,1.6974,2.667; 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 1043.7700177970 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 2.172e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.049 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:-.6515,-1.7795,-.0914;.0583,-2.9392,.2473;-.9082,-1.797,-1.4902;-1.9098,-1.7906,.5495;.1474,-.6436,.3086;-.2973,.1932,.1346;2.0311,-3.0772,-1.6186;-.6754,1.9934,-1.4468;2.3046,-.8816,-1.9972;-2.4653,1.5697,1.1936;-1.8791,1.9296,.4871;1.6587,2.9203,.4011;1.6163,2.2695,1.1383;-2.4746,.6184,1.0364;2.2187,2.4987,-.2579;-.8398,2.6112,-.7081;.0421,2.7435,-.2984;2.1498,-2.7096,-2.5037;1.2499,-2.6563,-2.8455;2.2283,.0117,-1.6162;1.6803,-.138,-.8293;1.4375,1.057,2.3782;1.1635,.3199,1.8127;.6003,1.3309,2.8203;-.2091,.8459,-2.7996;.6963,.6372,-2.4983;-.7037,.0577,-2.5469;-.9824,1.7294,3.4832;-1.192,.8999,3.9454;-1.5375,1.6974,2.667; 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 2198 GEPOL Volume 1402.2370 GEPOL Surface-area 1050.7483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14004393 1043.77001780 -2053.91006172 -3495.78136450 1441.87130278 -0.13167474 -2014.03039817 1003.89035424 2.00622547 61.000128848232 61.000128848232 122.000257696464 -64.212116276636 -5.518200793286 -69.730317069922 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 -681.2381 -681.1596 -681.1351 -530.4186 -530.0116 -530.0109 -529.9767 -529.9526 -529.8953 -529.8788 -529.8222 -529.7127 -191.5387 -35.1069 -33.8461 -33.7579 -30.3815 -30.2711 -30.0915 -30.0007 -29.8769 -29.7199 -29.5513 -29.4082 -29.3332 -16.9059 -15.9469 -15.8256 -15.7953 -15.7192 -15.6672 -15.6139 -15.5819 -15.5355 -15.4376 -14.7468 -14.5980 -13.0601 -12.7888 -12.7195 -12.6555 -12.4796 -12.4156 -12.3066 -12.2215 -12.1132 -12.0124 -11.7076 -11.5279 -11.5216 -11.1007 -10.7163 -10.1781 -9.9559 -9.9149 -9.8522 -9.8366 -9.8162 -9.7703 -9.6752 -9.5949 2.5174 3.5533 4.2822 4.4614 5.2108 5.5704 5.9934 6.1267 6.6634 7.1996 7.6679 7.9204 8.2702 8.4653 8.7586 8.8761 9.2030 9.5218 9.8626 10.0177 10.7206 13.2619 13.4953 14.1464 15.4934 22.0153 22.7457 23.0628 23.1526 23.3773 23.9973 24.1939 24.6887 24.9133 25.3948 25.4521 25.6384 25.8674 26.4459 26.5155 26.8017 27.0138 27.3516 27.6310 27.8715 28.0644 28.2059 28.6138 28.8919 29.0680 29.2144 30.0984 30.3242 30.5518 30.7507 30.9396 31.2774 31.3833 31.6128 31.8407 32.0786 32.4805 32.8255 32.9413 33.0619 33.2213 33.5371 33.8346 34.1976 34.5291 35.1942 35.4670 35.8351 36.5115 36.6661 36.9557 37.1874 37.2378 37.8208 38.7830 39.8696 40.4633 40.8740 40.9736 42.0108 42.7038 45.0121 46.5836 46.8707 47.2826 47.9330 47.9984 48.0835 48.2755 48.3505 48.3854 48.4883 48.5800 48.5970 48.7094 48.7854 48.8514 48.8615 48.9220 48.9617 49.0620 49.0816 49.1640 49.2270 49.3277 49.4833 49.5312 49.6192 49.7027 49.9235 50.2865 51.0525 51.7180 51.9973 52.4655 52.5402 53.0713 53.4596 54.3784 54.6575 54.9274 55.8906 56.2521 57.1100 63.4960 65.2097 66.0412 67.1385 67.5613 67.7928 68.0528 68.5716 68.9076 69.2861 69.8790 71.4610 71.9530 72.5537 73.5983 73.9344 74.0647 74.3795 74.6778 75.1030 75.5797 75.6870 84.9984 87.4769 89.1168 89.4286 271.3098 687.4741 689.1655 689.4955 691.8066 693.9664 695.0028 695.1796 695.6964 696.9916 890.4491 891.2479 898.6436 -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 0.673102 -0.413734 -0.431870 -0.424117 -0.761795 0.450381 0.467635 0.448860 0.446608 -0.923701 0.464736 -0.918209 0.456536 0.453635 0.453459 -0.950931 0.450070 -0.875160 0.465280 -0.930803 0.453458 -0.934113 0.447857 0.452614 -0.917539 0.445313 0.454545 -0.915638 0.456364 0.457159 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 4.3269 9.4137 9.4319 9.4241 8.7618 0.5496 0.5324 0.5511 0.5534 8.9237 0.5353 8.9182 0.5435 0.5464 0.5465 8.9509 0.5499 8.8752 0.5347 8.9308 0.5465 8.9341 0.5521 0.5474 8.9175 0.5547 0.5455 8.9156 0.5436 0.5428 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 0.6731 -0.4137 -0.4319 -0.4241 -0.7618 0.4504 0.4676 0.4489 0.4466 -0.9237 0.4647 -0.9182 0.4565 0.4536 0.4535 -0.9509 0.4501 -0.8752 0.4653 -0.9308 0.4535 -0.9341 0.4479 0.4526 -0.9175 0.4453 0.4545 -0.9156 0.4564 0.4572 3.7070 0.9779 0.9679 0.9698 1.8801 0.7974 0.7713 0.8260 0.8233 1.6204 0.8117 1.6201 0.8203 0.7911 0.7830 1.5932 0.8257 1.6686 0.7738 1.6088 0.8113 1.6076 0.8124 0.8231 1.6222 0.8288 0.7984 1.6240 0.7760 0.8189 3.7070 0.9779 0.9679 0.9698 1.8801 0.7974 0.7713 0.8260 0.8233 1.6204 0.8117 1.6201 0.8203 0.7911 0.7830 1.5932 0.8257 1.6686 0.7738 1.6088 0.8113 1.6076 0.8124 0.8231 1.6222 0.8288 0.7984 1.6240 0.7760 0.8189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9334 0.8636 0.9109 0.9280 0.7260 0.7592 0.6829 0.1420 0.1212 0.7036 0.6504 0.7599 0.1597 0.1596 0.6561 0.7732 0.1551 0.1644 0.6702 0.7608 0.7092 0.1391 0.7289 0.6669 0.1575 0.6899 0.7448 0.7766 0.6582 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012844739 -1010.054972477882 7.89120 -7.67053 0.22067 18.08469 -19.63884 -1.55416 1.10694 -1.34375 -0.23682 1.58751 4.03512 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:-.6526,-1.7821,-.0899;.0574,-2.9423,.2459;-.9129,-1.7991,-1.4875;-1.9085,-1.7922,.5554;.1483,-.6461,.3062;-.2971,.1902,.1321;2.0323,-3.0746,-1.6192;-.6762,1.9901,-1.4462;2.3044,-.8792,-1.9981;-2.4613,1.5693,1.1961;-1.8808,1.9331,.4861;1.6568,2.916,.4037;1.6178,2.2614,1.138;-2.4704,.62,1.0359;2.214,2.4973,-.2597;-.8413,2.6104,-.7092;.0406,2.7432,-.2996;2.1493,-2.7002,-2.4991;1.2506,-2.6515,-2.8416;2.2267,.0133,-1.6156;1.6793,-.1388,-.8288;1.436,1.0521,2.3801;1.1594,.3188,1.8128;.5998,1.3312,2.8164;-.2058,.8492,-2.8003;.699,.6388,-2.4981;-.7014,.0604,-2.5523;-.9789,1.7286,3.4787;-1.1935,.9147,3.948;-1.5336,1.6902,2.6653; 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 1044.2156637168 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 2.170e-02 Time for diagonalization 0.033 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 0.059 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:-.6526,-1.7821,-.0899;.0574,-2.9423,.2459;-.9129,-1.7991,-1.4875;-1.9085,-1.7922,.5554;.1483,-.6461,.3062;-.2971,.1902,.1321;2.0323,-3.0746,-1.6192;-.6762,1.9901,-1.4462;2.3044,-.8792,-1.9981;-2.4613,1.5693,1.1961;-1.8808,1.9331,.4861;1.6568,2.916,.4037;1.6178,2.2614,1.138;-2.4704,.62,1.0359;2.214,2.4973,-.2597;-.8413,2.6104,-.7092;.0406,2.7432,-.2996;2.1493,-2.7002,-2.4991;1.2506,-2.6515,-2.8416;2.2267,.0133,-1.6156;1.6793,-.1388,-.8288;1.436,1.0521,2.3801;1.1594,.3188,1.8128;.5998,1.3312,2.8164;-.2058,.8492,-2.8003;.699,.6388,-2.4981;-.7014,.0604,-2.5523;-.9789,1.7286,3.4787;-1.1935,.9147,3.948;-1.5336,1.6902,2.6653; 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 2198 GEPOL Volume 1401.3080 GEPOL Surface-area 1049.8498 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14024040 1044.21566372 -2054.35590412 -3496.66331625 1442.30741214 -0.13159491 -2014.06130330 1003.92106290 2.00619489 61.000132149328 61.000132149328 122.000264298657 -64.216779673128 -5.518751871327 -69.735531544456 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 -681.2342 -681.1583 -681.1358 -530.4039 -530.0115 -529.9706 -529.9564 -529.9538 -529.8874 -529.8656 -529.8203 -529.7155 -191.5352 -35.1076 -33.8450 -33.7587 -30.4021 -30.2888 -30.1027 -30.0103 -29.8890 -29.7231 -29.5610 -29.4200 -29.3332 -16.9042 -15.9683 -15.8288 -15.7981 -15.7310 -15.7000 -15.6301 -15.5808 -15.5360 -15.4393 -14.7478 -14.5987 -13.0601 -12.8004 -12.7239 -12.6596 -12.4826 -12.4134 -12.3085 -12.2219 -12.1164 -12.0166 -11.7071 -11.5285 -11.5219 -11.0996 -10.7151 -10.1781 -9.9572 -9.9149 -9.8490 -9.8393 -9.8142 -9.7731 -9.6730 -9.5916 2.5245 3.5735 4.2928 4.4925 5.2376 5.5796 6.0063 6.1501 6.6756 7.2198 7.6742 7.9553 8.2715 8.4844 8.7841 8.8789 9.2268 9.5490 9.8625 10.0440 10.7296 13.2598 13.4991 14.1492 15.4971 22.0102 22.7377 23.0581 23.1532 23.3742 24.0003 24.1889 24.6980 24.9153 25.4036 25.4521 25.6766 25.8814 26.4566 26.5337 26.8111 27.0201 27.3596 27.6357 27.8719 28.0617 28.1994 28.6230 28.9129 29.1039 29.2394 30.1260 30.3331 30.5630 30.7656 30.9631 31.2908 31.3938 31.6129 31.8731 32.1128 32.4876 32.8339 32.9759 33.0870 33.2313 33.5531 33.8433 34.2050 34.5411 35.1995 35.4729 35.8605 36.5251 36.6687 36.9621 37.1793 37.2577 37.8204 38.7849 39.8627 40.4705 40.8759 40.9924 42.0273 42.6711 45.0271 46.5835 46.8801 47.2847 47.9416 47.9978 48.0854 48.2803 48.3477 48.3849 48.4825 48.5663 48.5902 48.7023 48.7854 48.8480 48.8546 48.9179 48.9532 49.0588 49.0719 49.1645 49.2275 49.3221 49.4830 49.5295 49.6162 49.6988 49.9224 50.2769 51.0527 51.7448 51.9947 52.4795 52.5298 53.0773 53.4698 54.3774 54.6697 54.9109 55.8844 56.2567 57.1268 63.4929 65.2531 66.0564 67.1703 67.7035 67.7990 68.0748 68.6970 68.9577 69.3429 70.0196 71.4576 71.9651 72.6388 73.6287 73.9558 74.1405 74.4280 74.7383 75.1859 75.6280 75.7727 85.0132 87.4943 89.1190 89.4303 271.3208 687.4967 689.2347 689.5200 691.8325 693.9845 695.0646 695.2060 695.7437 696.9995 890.4619 891.2527 898.6582 -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 0.672716 -0.413665 -0.431636 -0.424036 -0.761885 0.450430 0.467660 0.449027 0.447032 -0.923790 0.464688 -0.918252 0.456438 0.453727 0.453414 -0.951005 0.450000 -0.874659 0.465359 -0.931378 0.453354 -0.934313 0.447641 0.452949 -0.917424 0.445508 0.454403 -0.915710 0.456192 0.457215 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 4.3273 9.4137 9.4316 9.4240 8.7619 0.5496 0.5323 0.5510 0.5530 8.9238 0.5353 8.9183 0.5436 0.5463 0.5466 8.9510 0.5500 8.8747 0.5346 8.9314 0.5466 8.9343 0.5524 0.5471 8.9174 0.5545 0.5456 8.9157 0.5438 0.5428 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 0.6727 -0.4137 -0.4316 -0.4240 -0.7619 0.4504 0.4677 0.4490 0.4470 -0.9238 0.4647 -0.9183 0.4564 0.4537 0.4534 -0.9510 0.4500 -0.8747 0.4654 -0.9314 0.4534 -0.9343 0.4476 0.4529 -0.9174 0.4455 0.4544 -0.9157 0.4562 0.4572 3.7076 0.9780 0.9680 0.9699 1.8802 0.7973 0.7712 0.8259 0.8230 1.6204 0.8117 1.6200 0.8203 0.7909 0.7831 1.5932 0.8257 1.6698 0.7737 1.6086 0.8114 1.6074 0.8128 0.8230 1.6224 0.8288 0.7983 1.6239 0.7759 0.8191 3.7076 0.9780 0.9680 0.9699 1.8802 0.7973 0.7712 0.8259 0.8230 1.6204 0.8117 1.6200 0.8203 0.7909 0.7831 1.5932 0.8257 1.6698 0.7737 1.6086 0.8114 1.6074 0.8128 0.8230 1.6224 0.8288 0.7983 1.6239 0.7759 0.8191 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9335 0.8647 0.9110 0.9274 0.7260 0.7592 0.6824 0.1424 0.1220 0.7026 0.6502 0.7597 0.1603 0.1601 0.6561 0.7732 0.1550 0.1646 0.6704 0.7608 0.7090 0.1399 0.7290 0.6667 0.1577 0.6891 0.7455 0.7768 0.6580 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012854006 -1010.055129923994 7.89760 -7.68286 0.21474 18.10889 -19.66180 -1.55291 1.07728 -1.33514 -0.25786 1.58875 4.03828 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:-.6535,-1.7848,-.0889;.0567,-2.9451,.2458;-.9168,-1.8016,-1.4856;-1.9073,-1.7939,.5603;.1489,-.6486,.3047;-.2971,.1871,.1296;2.0343,-3.0691,-1.6183;-.6768,1.9897,-1.4483;2.3037,-.878,-1.9976;-2.4586,1.5688,1.1959;-1.8767,1.9319,.4863;1.6544,2.912,.4039;1.6152,2.2573,1.1383;-2.4679,.6198,1.0366;2.2095,2.4923,-.2606;-.8438,2.6099,-.7111;.0372,2.7411,-.2991;2.1491,-2.6912,-2.4963;1.2504,-2.644,-2.8381;2.2249,.0148,-1.6154;1.6772,-.1379,-.8289;1.4349,1.0468,2.3783;1.1565,.3134,1.8125;.6007,1.3245,2.818;-.2022,.8519,-2.8008;.7018,.6404,-2.4962;-.6991,.0628,-2.557;-.9751,1.733,3.4746;-1.1949,.9275,3.9513;-1.5285,1.6915,2.6613; 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 1044.5636582681 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 2.170e-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 0.022 sec Total time needed 0.056 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:-.6535,-1.7848,-.0889;.0567,-2.9451,.2458;-.9168,-1.8016,-1.4856;-1.9073,-1.7939,.5603;.1489,-.6486,.3047;-.2971,.1871,.1296;2.0343,-3.0691,-1.6183;-.6768,1.9897,-1.4483;2.3037,-.878,-1.9976;-2.4586,1.5688,1.1959;-1.8767,1.9319,.4863;1.6544,2.912,.4039;1.6152,2.2573,1.1383;-2.4679,.6198,1.0366;2.2095,2.4923,-.2606;-.8438,2.6099,-.7111;.0372,2.7411,-.2991;2.1491,-2.6912,-2.4963;1.2504,-2.644,-2.8381;2.2249,.0148,-1.6154;1.6772,-.1379,-.8289;1.4349,1.0468,2.3783;1.1565,.3134,1.8125;.6007,1.3245,2.818;-.2022,.8519,-2.8008;.7018,.6404,-2.4962;-.6991,.0628,-2.557;-.9751,1.733,3.4746;-1.1949,.9275,3.9513;-1.5285,1.6915,2.6613; 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 2196 GEPOL Volume 1400.8820 GEPOL Surface-area 1049.4224 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14037170 1044.56365827 -2054.70402997 -3497.36821964 1442.66418967 -0.13166712 -2014.08313046 1003.94275876 2.00617327 61.000133338801 61.000133338801 122.000266677602 -64.219128783748 -5.519070551018 -69.738199334766 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 -681.2317 -681.1582 -681.1358 -530.4213 -530.0108 -529.9812 -529.9705 -529.9502 -529.8832 -529.8695 -529.8200 -529.7143 -191.5337 -35.1082 -33.8449 -33.7595 -30.4181 -30.2987 -30.1079 -30.0135 -29.8944 -29.7226 -29.5654 -29.4236 -29.3313 -16.9026 -15.9847 -15.8351 -15.8011 -15.7500 -15.7060 -15.6362 -15.5769 -15.5330 -15.4391 -14.7489 -14.5988 -13.0612 -12.8058 -12.7281 -12.6639 -12.4856 -12.4140 -12.3106 -12.2251 -12.1197 -12.0154 -11.7106 -11.5296 -11.5224 -11.0992 -10.7144 -10.1845 -9.9583 -9.9131 -9.8505 -9.8391 -9.8215 -9.7719 -9.6737 -9.5905 2.5264 3.5788 4.2968 4.4985 5.2384 5.5864 6.0099 6.1611 6.6829 7.2246 7.6776 7.9717 8.2758 8.4962 8.8022 8.8846 9.2356 9.5546 9.8670 10.0601 10.7346 13.2567 13.5035 14.1477 15.4969 22.0060 22.7373 23.0493 23.1536 23.3667 23.9964 24.1835 24.6993 24.9139 25.4039 25.4491 25.6803 25.8893 26.4578 26.5347 26.8116 27.0181 27.3503 27.6358 27.8749 28.0603 28.1921 28.6282 28.9266 29.1170 29.2500 30.1516 30.3342 30.5791 30.7736 30.9773 31.2987 31.3887 31.6147 31.8799 32.1226 32.4966 32.8339 32.9817 33.0973 33.2370 33.5608 33.8479 34.2148 34.5448 35.2082 35.4777 35.8680 36.5318 36.6754 36.9677 37.1915 37.2630 37.8216 38.7837 39.8734 40.4765 40.8828 40.9956 42.0277 42.6402 45.0375 46.5873 46.8782 47.2812 47.9493 48.0000 48.0861 48.2808 48.3465 48.3856 48.4826 48.5523 48.5858 48.6974 48.7810 48.8467 48.8525 48.9142 48.9469 49.0588 49.0654 49.1664 49.2296 49.3177 49.4794 49.5285 49.6147 49.6971 49.9202 50.2745 51.0522 51.7478 51.9859 52.4876 52.5255 53.0760 53.4739 54.3673 54.6800 54.9071 55.8772 56.2593 57.1365 63.4850 65.2536 66.0700 67.1976 67.7435 67.8065 68.0931 68.7267 68.9977 69.3803 70.0546 71.4586 71.9692 72.6572 73.6494 73.9574 74.1783 74.4717 74.7868 75.2177 75.6433 75.7927 85.0148 87.5080 89.1247 89.4235 271.3241 687.4934 689.2441 689.5307 691.8536 693.9962 695.0843 695.2337 695.7643 697.0202 890.4691 891.2571 898.6696 -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 0.672487 -0.413630 -0.431371 -0.423978 -0.761982 0.450488 0.467985 0.449087 0.447392 -0.924007 0.464804 -0.918322 0.456440 0.453723 0.453312 -0.950985 0.449948 -0.874749 0.465684 -0.931806 0.453259 -0.934748 0.447725 0.453300 -0.917416 0.445684 0.454265 -0.916773 0.456617 0.457570 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 4.3275 9.4136 9.4314 9.4240 8.7620 0.5495 0.5320 0.5509 0.5526 8.9240 0.5352 8.9183 0.5436 0.5463 0.5467 8.9510 0.5501 8.8747 0.5343 8.9318 0.5467 8.9347 0.5523 0.5467 8.9174 0.5543 0.5457 8.9168 0.5434 0.5424 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 0.6725 -0.4136 -0.4314 -0.4240 -0.7620 0.4505 0.4680 0.4491 0.4474 -0.9240 0.4648 -0.9183 0.4564 0.4537 0.4533 -0.9510 0.4499 -0.8747 0.4657 -0.9318 0.4533 -0.9347 0.4477 0.4533 -0.9174 0.4457 0.4543 -0.9168 0.4566 0.4576 3.7080 0.9780 0.9681 0.9700 1.8802 0.7971 0.7709 0.8258 0.8228 1.6202 0.8116 1.6199 0.8204 0.7909 0.7832 1.5933 0.8257 1.6703 0.7734 1.6086 0.8116 1.6071 0.8128 0.8227 1.6225 0.8288 0.7982 1.6226 0.7755 0.8190 3.7080 0.9780 0.9681 0.9700 1.8802 0.7971 0.7709 0.8258 0.8228 1.6202 0.8116 1.6199 0.8204 0.7909 0.7832 1.5933 0.8257 1.6703 0.7734 1.6086 0.8116 1.6071 0.8128 0.8227 1.6225 0.8288 0.7982 1.6226 0.7755 0.8190 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9336 0.8657 0.9111 0.9268 0.7261 0.7589 0.6821 0.1427 0.1229 0.7014 0.6495 0.7597 0.1607 0.1606 0.6560 0.7731 0.1549 0.1647 0.6705 0.7604 0.7088 0.1407 0.7288 0.6665 0.1576 0.6882 0.7461 0.7764 0.6573 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012864935 -1010.055173521942 7.90461 -7.69159 0.21302 18.12681 -19.68768 -1.56086 1.06787 -1.32288 -0.25501 1.59584 4.05630 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:-.6552,-1.7905,-.0874;.0548,-2.9509,.2467;-.9211,-1.8062,-1.4828;-1.9067,-1.7983,.5659;.149,-.654,.304;-.2974,.1809,.1259;2.0377,-3.0539,-1.6146;-.6783,1.9876,-1.4527;2.3007,-.8747,-1.9967;-2.4508,1.5667,1.1974;-1.8764,1.9321,.4821;1.6483,2.9004,.4071;1.6117,2.2421,1.1387;-2.4603,.6181,1.0371;2.2009,2.4836,-.2614;-.8486,2.6066,-.7146;.0317,2.7381,-.3011;2.1494,-2.6734,-2.4916;1.2503,-2.6262,-2.8318;2.2203,.0188,-1.6145;1.6737,-.1361,-.8274;1.4347,1.0307,2.3788;1.15,.3013,1.8108;.6012,1.3198,2.8125;-.1952,.8561,-2.802;.7081,.6425,-2.4947;-.6946,.0672,-2.5629;-.967,1.7449,3.4693;-1.1938,.9505,3.9594;-1.5196,1.6984,2.656; 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 1045.2600506995 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 2.169e-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 0.035 sec Total time needed 0.046 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:-.6552,-1.7905,-.0874;.0548,-2.9509,.2467;-.9211,-1.8062,-1.4828;-1.9067,-1.7983,.5659;.149,-.654,.304;-.2974,.1809,.1259;2.0377,-3.0539,-1.6146;-.6783,1.9876,-1.4527;2.3007,-.8747,-1.9967;-2.4508,1.5667,1.1974;-1.8764,1.9321,.4821;1.6483,2.9004,.4071;1.6117,2.2421,1.1387;-2.4603,.6181,1.0371;2.2009,2.4836,-.2614;-.8486,2.6066,-.7146;.0317,2.7381,-.3011;2.1494,-2.6734,-2.4916;1.2503,-2.6262,-2.8318;2.2203,.0188,-1.6145;1.6737,-.1361,-.8274;1.4347,1.0307,2.3788;1.15,.3013,1.8108;.6012,1.3198,2.8125;-.1952,.8561,-2.802;.7081,.6425,-2.4947;-.6946,.0672,-2.5629;-.967,1.7449,3.4693;-1.1938,.9505,3.9594;-1.5196,1.6984,2.656; 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 2196 GEPOL Volume 1400.2000 GEPOL Surface-area 1048.3647 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14067144 1045.26005070 -2055.40072214 -3498.76052476 1443.35980262 -0.13165879 -2014.08530215 1003.94463071 2.00617170 61.000134517787 61.000134517787 122.000269035573 -64.219709956353 -5.519473651546 -69.739183607899 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 -681.2332 -681.1577 -681.1361 -530.4253 -530.0093 -529.9661 -529.9638 -529.9507 -529.8787 -529.8612 -529.8213 -529.7165 -191.5325 -35.1103 -33.8459 -33.7626 -30.4324 -30.2989 -30.1074 -30.0106 -29.8921 -29.7161 -29.5611 -29.4184 -29.3280 -16.9005 -15.9998 -15.8395 -15.8015 -15.7604 -15.7036 -15.6335 -15.5725 -15.5295 -15.4396 -14.7519 -14.5992 -13.0643 -12.8124 -12.7281 -12.6640 -12.4866 -12.4164 -12.3107 -12.2282 -12.1129 -12.0192 -11.7047 -11.5332 -11.5228 -11.1000 -10.7138 -10.1856 -9.9552 -9.9098 -9.8450 -9.8371 -9.8130 -9.7724 -9.6698 -9.5876 2.5299 3.5875 4.3026 4.5056 5.2337 5.5972 6.0191 6.1795 6.6977 7.2276 7.6804 7.9972 8.2761 8.5121 8.8265 8.9041 9.2516 9.5712 9.8670 10.0855 10.7460 13.2491 13.5126 14.1450 15.4974 22.0035 22.7380 23.0298 23.1486 23.3523 23.9938 24.1807 24.6989 24.9091 25.4016 25.4447 25.6735 25.8983 26.4558 26.5352 26.8042 27.0141 27.3407 27.6258 27.8729 28.0541 28.1825 28.6422 28.9536 29.1426 29.2731 30.1961 30.3384 30.6143 30.7880 31.0014 31.3118 31.3833 31.6248 31.9014 32.1439 32.5102 32.8352 32.9920 33.1315 33.2496 33.5802 33.8566 34.2289 34.5583 35.2241 35.4881 35.8796 36.5393 36.6862 36.9827 37.2067 37.2818 37.8245 38.7874 39.8855 40.4848 40.8980 41.0273 42.0319 42.5890 45.0516 46.5932 46.8709 47.2804 47.9593 48.0097 48.0954 48.2925 48.3558 48.3926 48.4892 48.5375 48.5864 48.6934 48.7877 48.8488 48.8529 48.9143 48.9449 49.0589 49.0681 49.1705 49.2307 49.3188 49.4748 49.5294 49.6135 49.7043 49.9197 50.2720 51.0583 51.7633 51.9778 52.5002 52.5186 53.0770 53.4819 54.3544 54.7014 54.8758 55.8507 56.2651 57.1512 63.4644 65.2405 66.0921 67.2380 67.7859 67.8184 68.1206 68.7703 69.0651 69.4243 70.0900 71.4603 71.9736 72.6675 73.7026 73.9550 74.2356 74.5314 74.8298 75.2401 75.6594 75.8658 85.0192 87.5315 89.1347 89.4094 271.3306 687.4992 689.2791 689.5616 691.9033 694.0306 695.1265 695.2883 695.8130 697.0344 890.4781 891.2658 898.6892 -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 0.672477 -0.413580 -0.430875 -0.423888 -0.762263 0.450519 0.468405 0.449338 0.448031 -0.924379 0.465015 -0.918413 0.456134 0.453745 0.453243 -0.951171 0.449983 -0.874136 0.465987 -0.932526 0.453023 -0.935483 0.447704 0.453287 -0.917650 0.446128 0.453974 -0.917086 0.456658 0.457798 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 4.3275 9.4136 9.4309 9.4239 8.7623 0.5495 0.5316 0.5507 0.5520 8.9244 0.5350 8.9184 0.5439 0.5463 0.5468 8.9512 0.5500 8.8741 0.5340 8.9325 0.5470 8.9355 0.5523 0.5467 8.9177 0.5539 0.5460 8.9171 0.5433 0.5422 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 0.6725 -0.4136 -0.4309 -0.4239 -0.7623 0.4505 0.4684 0.4493 0.4480 -0.9244 0.4650 -0.9184 0.4561 0.4537 0.4532 -0.9512 0.4500 -0.8741 0.4660 -0.9325 0.4530 -0.9355 0.4477 0.4533 -0.9177 0.4461 0.4540 -0.9171 0.4567 0.4578 3.7081 0.9781 0.9686 0.9701 1.8803 0.7970 0.7705 0.8257 0.8226 1.6200 0.8114 1.6196 0.8208 0.7910 0.7834 1.5934 0.8256 1.6722 0.7732 1.6087 0.8118 1.6063 0.8131 0.8228 1.6224 0.8287 0.7980 1.6223 0.7755 0.8189 3.7081 0.9781 0.9686 0.9701 1.8803 0.7970 0.7705 0.8257 0.8226 1.6200 0.8114 1.6196 0.8208 0.7910 0.7834 1.5934 0.8256 1.6722 0.7732 1.6087 0.8118 1.6063 0.8131 0.8228 1.6224 0.8287 0.7980 1.6223 0.7755 0.8189 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9338 0.8674 0.9112 0.9254 0.7263 0.7585 0.6812 0.1435 0.1252 0.6988 0.6484 0.7596 0.1615 0.1616 0.6558 0.7729 0.1548 0.1652 0.6705 0.7599 0.7086 0.1427 0.7280 0.6658 0.1583 0.6862 0.7472 0.7764 0.6563 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012889260 -1010.055225808099 7.91130 -7.70773 0.20357 18.18262 -19.73381 -1.55119 1.03813 -1.31543 -0.27730 1.58888 4.03861 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:-.6582,-1.8008,-.085;.0519,-2.9615,.2475;-.9287,-1.8148,-1.4784;-1.9062,-1.8072,.5745;.1486,-.6638,.3034;-.2982,.1698,.1197;2.0457,-3.0267,-1.6097;-.6807,1.9841,-1.461;2.2979,-.8661,-1.9954;-2.4389,1.5645,1.1964;-1.8697,1.9276,.4747;1.6372,2.8799,.4114;1.6039,2.2162,1.1385;-2.4491,.615,1.0406;2.185,2.4671,-.2634;-.8567,2.6028,-.7232;.0204,2.7293,-.3015;2.1501,-2.6386,-2.4846;1.2492,-2.5951,-2.8211;2.2125,.028,-1.6122;1.6685,-.1329,-.8243;1.4337,1.0006,2.3748;1.1374,.2754,1.8065;.6051,1.3015,2.8109;-.1826,.8633,-2.8043;.7179,.6449,-2.4884;-.6878,.075,-2.576;-.9492,1.7722,3.4553;-1.1932,1.0039,3.9826;-1.5084,1.7087,2.6468; 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 1046.4588045288 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 2.169e-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 0.032 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:-.6582,-1.8008,-.085;.0519,-2.9615,.2475;-.9287,-1.8148,-1.4784;-1.9062,-1.8072,.5745;.1486,-.6638,.3034;-.2982,.1698,.1197;2.0457,-3.0267,-1.6097;-.6807,1.9841,-1.461;2.2979,-.8661,-1.9954;-2.4389,1.5645,1.1964;-1.8697,1.9276,.4747;1.6372,2.8799,.4114;1.6039,2.2162,1.1385;-2.4491,.615,1.0406;2.185,2.4671,-.2634;-.8567,2.6028,-.7232;.0204,2.7293,-.3015;2.1501,-2.6386,-2.4846;1.2492,-2.5951,-2.8211;2.2125,.028,-1.6122;1.6685,-.1329,-.8243;1.4337,1.0006,2.3748;1.1374,.2754,1.8065;.6051,1.3015,2.8109;-.1826,.8633,-2.8043;.7179,.6449,-2.4884;-.6878,.075,-2.576;-.9492,1.7722,3.4553;-1.1932,1.0039,3.9826;-1.5084,1.7087,2.6468; 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 2200 GEPOL Volume 1399.4212 GEPOL Surface-area 1046.9306 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14115112 1046.45880453 -2056.59995565 -3501.18949333 1444.58953768 -0.13195050 -2014.08298407 1003.94183294 2.00617498 61.000134119240 61.000134119240 122.000268238481 -64.219442430523 -5.520073826528 -69.739516257051 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 -681.2341 -681.1574 -681.1352 -530.4442 -530.0050 -529.9716 -529.9618 -529.9483 -529.8713 -529.8451 -529.8254 -529.7194 -191.5320 -35.1122 -33.8471 -33.7649 -30.4559 -30.2928 -30.1016 -30.0026 -29.8846 -29.7031 -29.5508 -29.4043 -29.3208 -16.8972 -16.0195 -15.8423 -15.7995 -15.7594 -15.6977 -15.6255 -15.5628 -15.5224 -15.4386 -14.7547 -14.5987 -13.0692 -12.8174 -12.7317 -12.6676 -12.4891 -12.4201 -12.3105 -12.2334 -12.1028 -12.0163 -11.7020 -11.5383 -11.5217 -11.1000 -10.7125 -10.1882 -9.9488 -9.9021 -9.8393 -9.8294 -9.8060 -9.7649 -9.6677 -9.5849 2.5339 3.5956 4.3121 4.5031 5.2035 5.6165 6.0253 6.2094 6.7207 7.2235 7.6878 8.0424 8.2776 8.5379 8.8471 8.9629 9.2727 9.5882 9.8723 10.1244 10.7641 13.2350 13.5234 14.1362 15.4923 21.9971 22.7352 22.9856 23.1422 23.3222 23.9783 24.1771 24.6982 24.8993 25.3931 25.4495 25.6423 25.9169 26.4431 26.5339 26.7865 27.0080 27.2997 27.6114 27.8795 28.0443 28.1686 28.6755 28.9974 29.1735 29.3162 30.2557 30.3554 30.6967 30.8118 31.0319 31.3182 31.3709 31.6477 31.9063 32.1678 32.5397 32.8376 32.9928 33.1961 33.2720 33.6085 33.8730 34.2527 34.5701 35.2528 35.5152 35.8697 36.5420 36.7172 37.0074 37.2371 37.3051 37.8284 38.7876 39.9020 40.5049 40.9169 41.0601 42.0086 42.4873 45.0722 46.6019 46.8592 47.2782 47.9815 48.0266 48.1145 48.3034 48.3719 48.4049 48.4971 48.5198 48.5857 48.6865 48.7971 48.8520 48.8546 48.9187 48.9499 49.0461 49.0871 49.1764 49.2335 49.3170 49.4693 49.5334 49.6122 49.7227 49.9154 50.2678 51.0678 51.7723 51.9492 52.5009 52.5213 53.0684 53.4843 54.3342 54.7312 54.8493 55.8153 56.2698 57.1712 63.4280 65.1930 66.1261 67.3135 67.8469 67.8521 68.1616 68.8214 69.1665 69.5040 70.0805 71.4658 71.9789 72.6515 73.7800 73.9641 74.2804 74.6593 74.8660 75.2821 75.6819 75.9713 85.0148 87.5551 89.1452 89.3900 271.3352 687.5004 689.3150 689.6098 691.9855 694.0735 695.1818 695.3943 695.9041 697.0964 890.4929 891.2755 898.7156 -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 0.672529 -0.413570 -0.430118 -0.423865 -0.762698 0.450745 0.469179 0.449646 0.449279 -0.924908 0.465365 -0.918630 0.455727 0.453758 0.453031 -0.951504 0.450002 -0.873286 0.466604 -0.933474 0.452634 -0.936973 0.447857 0.453350 -0.918150 0.446839 0.453476 -0.917759 0.456778 0.458136 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 4.3275 9.4136 9.4301 9.4239 8.7627 0.5493 0.5308 0.5504 0.5507 8.9249 0.5346 8.9186 0.5443 0.5462 0.5470 8.9515 0.5500 8.8733 0.5334 8.9335 0.5474 8.9370 0.5521 0.5466 8.9181 0.5532 0.5465 8.9178 0.5432 0.5419 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 0.6725 -0.4136 -0.4301 -0.4239 -0.7627 0.4507 0.4692 0.4496 0.4493 -0.9249 0.4654 -0.9186 0.4557 0.4538 0.4530 -0.9515 0.4500 -0.8733 0.4666 -0.9335 0.4526 -0.9370 0.4479 0.4534 -0.9181 0.4468 0.4535 -0.9178 0.4568 0.4581 3.7083 0.9782 0.9692 0.9700 1.8807 0.7965 0.7697 0.8256 0.8218 1.6195 0.8111 1.6191 0.8214 0.7909 0.7839 1.5933 0.8255 1.6751 0.7729 1.6094 0.8122 1.6049 0.8136 0.8228 1.6220 0.8286 0.7976 1.6214 0.7755 0.8186 3.7083 0.9782 0.9692 0.9700 1.8807 0.7965 0.7697 0.8256 0.8218 1.6195 0.8111 1.6191 0.8214 0.7909 0.7839 1.5933 0.8255 1.6751 0.7729 1.6094 0.8122 1.6049 0.8136 0.8228 1.6220 0.8286 0.7976 1.6214 0.7755 0.8186 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9340 0.8702 0.9113 0.9229 0.7264 0.7577 0.6798 0.1449 0.1290 0.6943 0.6463 0.7596 0.1627 0.1634 0.6555 0.7726 0.1546 0.1662 0.6706 0.7589 0.7085 0.1463 0.7262 0.6649 0.1592 0.6823 0.7492 0.7763 0.6546 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012931258 -1010.055273537802 7.92109 -7.73483 0.18627 18.26484 -19.82564 -1.56081 1.02223 -1.29556 -0.27332 1.59547 4.05536 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:-.6574,-1.798,-.0861;.053,-2.9585,.2471;-.9251,-1.8122,-1.4806;-1.9075,-1.8057,.5697;.1477,-.6612,.3048;-.2984,.173,.1224;2.0438,-3.0334,-1.6117;-.6798,1.9854,-1.4594;2.2991,-.8668,-1.9953;-2.4431,1.565,1.1968;-1.8712,1.9271,.4771;1.6405,2.885,.4099;1.6056,2.2233,1.1385;-2.4531,.6152,1.0417;2.1901,2.4705,-.2623;-.8539,2.6034,-.7209;.0242,2.7311,-.3016;2.1505,-2.649,-2.4882;1.2497,-2.6043,-2.8252;2.2153,.0272,-1.6123;1.671,-.1321,-.8244;1.4329,1.008,2.3752;1.1396,.2811,1.8075;.6035,1.3054,2.8124;-.1869,.8598,-2.8037;.7141,.6431,-2.4891;-.6904,.0716,-2.5717;-.954,1.768,3.4613;-1.1917,.9895,3.9732;-1.5106,1.7107,2.6502; 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 1046.0406017999 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 2.169e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.031 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:-.6574,-1.798,-.0861;.053,-2.9585,.2471;-.9251,-1.8122,-1.4806;-1.9075,-1.8057,.5697;.1477,-.6612,.3048;-.2984,.173,.1224;2.0438,-3.0334,-1.6117;-.6798,1.9854,-1.4594;2.2991,-.8668,-1.9953;-2.4431,1.565,1.1968;-1.8712,1.9271,.4771;1.6405,2.885,.4099;1.6056,2.2233,1.1385;-2.4531,.6152,1.0417;2.1901,2.4705,-.2623;-.8539,2.6034,-.7209;.0242,2.7311,-.3016;2.1505,-2.649,-2.4882;1.2497,-2.6043,-2.8252;2.2153,.0272,-1.6123;1.671,-.1321,-.8244;1.4329,1.008,2.3752;1.1396,.2811,1.8075;.6035,1.3054,2.8124;-.1869,.8598,-2.8037;.7141,.6431,-2.4891;-.6904,.0716,-2.5717;-.954,1.768,3.4613;-1.1917,.9895,3.9732;-1.5106,1.7107,2.6502; 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 2198 GEPOL Volume 1399.8408 GEPOL Surface-area 1047.5418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14100118 1046.04060180 -2056.18160298 -3500.33142163 1444.14981865 -0.13187098 -2014.07984602 1003.93884484 2.00617782 61.000134606737 61.000134606737 122.000269213475 -64.219094205657 -5.519822055857 -69.738916261514 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 -681.2325 -681.1579 -681.1348 -530.4406 -530.0036 -529.9649 -529.9631 -529.9490 -529.8791 -529.8478 -529.8255 -529.7161 -191.5329 -35.1108 -33.8466 -33.7628 -30.4463 -30.2940 -30.1039 -30.0046 -29.8878 -29.7087 -29.5558 -29.4089 -29.3232 -16.8992 -16.0089 -15.8416 -15.8003 -15.7558 -15.6999 -15.6261 -15.5665 -15.5257 -15.4396 -14.7529 -14.5986 -13.0672 -12.8140 -12.7294 -12.6656 -12.4884 -12.4203 -12.3112 -12.2328 -12.1073 -12.0168 -11.7042 -11.5359 -11.5222 -11.0996 -10.7130 -10.1886 -9.9500 -9.9037 -9.8428 -9.8308 -9.8092 -9.7656 -9.6685 -9.5874 2.5314 3.5905 4.3088 4.5050 5.2157 5.6107 6.0218 6.1985 6.7121 7.2250 7.6856 8.0236 8.2765 8.5266 8.8396 8.9376 9.2641 9.5782 9.8710 10.1053 10.7570 13.2411 13.5170 14.1378 15.4922 21.9990 22.7412 22.9978 23.1445 23.3315 23.9827 24.1814 24.6965 24.9010 25.3963 25.4472 25.6609 25.9125 26.4488 26.5318 26.7957 27.0109 27.3132 27.6172 27.8778 28.0480 28.1743 28.6652 28.9851 29.1649 29.2986 30.2381 30.3424 30.6802 30.7978 31.0218 31.3203 31.3751 31.6401 31.9076 32.1547 32.5304 32.8374 32.9934 33.1650 33.2639 33.5951 33.8690 34.2431 34.5684 35.2496 35.5056 35.8779 36.5432 36.7086 37.0020 37.2343 37.2938 37.8273 38.7890 39.8983 40.5005 40.9130 41.0476 42.0090 42.5274 45.0622 46.5977 46.8638 47.2785 47.9712 48.0203 48.1045 48.2987 48.3675 48.4005 48.4975 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0.456685 0.457857 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 4.3274 9.4136 9.4304 9.4239 8.7625 0.5493 0.5310 0.5505 0.5511 8.9248 0.5347 8.9186 0.5442 0.5462 0.5469 8.9515 0.5500 8.8736 0.5336 8.9329 0.5473 8.9366 0.5521 0.5468 8.9181 0.5534 0.5464 8.9173 0.5433 0.5421 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 0.6726 -0.4136 -0.4304 -0.4239 -0.7625 0.4507 0.4690 0.4495 0.4489 -0.9248 0.4653 -0.9186 0.4558 0.4538 0.4531 -0.9515 0.4500 -0.8736 0.4664 -0.9329 0.4527 -0.9366 0.4479 0.4532 -0.9181 0.4466 0.4536 -0.9173 0.4567 0.4579 3.7081 0.9781 0.9689 0.9700 1.8806 0.7967 0.7699 0.8257 0.8220 1.6196 0.8112 1.6193 0.8213 0.7909 0.7838 1.5933 0.8255 1.6741 0.7730 1.6097 0.8120 1.6053 0.8135 0.8229 1.6221 0.8287 0.7978 1.6221 0.7755 0.8189 3.7081 0.9781 0.9689 0.9700 1.8806 0.7967 0.7699 0.8257 0.8220 1.6196 0.8112 1.6193 0.8213 0.7909 0.7838 1.5933 0.8255 1.6741 0.7730 1.6097 0.8120 1.6053 0.8135 0.8229 1.6221 0.8287 0.7978 1.6221 0.7755 0.8189 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9338 0.8691 0.9113 0.9237 0.7263 0.7579 0.6803 0.1445 0.1279 0.6957 0.6470 0.7597 0.1622 0.1628 0.6556 0.7727 0.1546 0.1659 0.6706 0.7592 0.7088 0.1455 0.7264 0.6652 0.1589 0.6833 0.7486 0.7763 0.6554 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012919162 -1010.055269841347 7.91920 -7.72381 0.19539 18.24324 -19.80168 -1.55844 1.03594 -1.30785 -0.27191 1.59400 4.05163 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:-.6585,-1.8017,-.0864;.0529,-2.9617,.2463;-.926,-1.8151,-1.4809;-1.9089,-1.8105,.5689;.1456,-.6646,.3057;-.2998,.1696,.1213;2.0482,-3.0257,-1.6131;-.6796,1.9847,-1.4622;2.3,-.8603,-1.994;-2.4411,1.5632,1.1976;-1.8722,1.9242,.4748;1.6378,2.8774,.4125;1.6043,2.2129,1.1385;-2.4507,.6128,1.0452;2.1857,2.4652,-.2625;-.855,2.6012,-.7229;.022,2.7273,-.3008;2.1518,-2.6389,-2.4892;1.2496,-2.5964,-2.8235;2.2139,.0336,-1.6106;1.6722,-.1281,-.8216;1.4316,.9948,2.3737;1.1317,.2709,1.805;.6047,1.3004,2.8112;-.1843,.86,-2.8043;.715,.6415,-2.4852;-.69,.0719,-2.5767;-.9461,1.782,3.4582;-1.1922,1.0134,3.9816;-1.5053,1.7182,2.6486; 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 1046.2563601468 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 2.170e-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 0.116 sec Total time needed 0.149 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:-.6585,-1.8017,-.0864;.0529,-2.9617,.2463;-.926,-1.8151,-1.4809;-1.9089,-1.8105,.5689;.1456,-.6646,.3057;-.2998,.1696,.1213;2.0482,-3.0257,-1.6131;-.6796,1.9847,-1.4622;2.3,-.8603,-1.994;-2.4411,1.5632,1.1976;-1.8722,1.9242,.4748;1.6378,2.8774,.4125;1.6043,2.2129,1.1385;-2.4507,.6128,1.0452;2.1857,2.4652,-.2625;-.855,2.6012,-.7229;.022,2.7273,-.3008;2.1518,-2.6389,-2.4892;1.2496,-2.5964,-2.8235;2.2139,.0336,-1.6106;1.6722,-.1281,-.8216;1.4316,.9948,2.3737;1.1317,.2709,1.805;.6047,1.3004,2.8112;-.1843,.86,-2.8043;.715,.6415,-2.4852;-.69,.0719,-2.5767;-.9461,1.782,3.4582;-1.1922,1.0134,3.9816;-1.5053,1.7182,2.6486; 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 2199 GEPOL Volume 1400.0170 GEPOL Surface-area 1047.5177 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14108592 1046.25636015 -2056.39744607 -3500.77218058 1444.37473451 -0.13195053 -2014.07391700 1003.93283107 2.00618393 61.000135822294 61.000135822294 122.000271644587 -64.218402614166 -5.519866707425 -69.738269321591 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2311 -681.1576 -681.1331 -530.4454 -529.9992 -529.9648 -529.9631 -529.9495 -529.8846 -529.8386 -529.8273 -529.7131 -191.5332 -35.1092 -33.8460 -33.7608 -30.4471 -30.2899 -30.1015 -30.0012 -29.8854 -29.7069 -29.5551 -29.4040 -29.3203 -16.8997 -16.0048 -15.8411 -15.7985 -15.7468 -15.6980 -15.6201 -15.5639 -15.5256 -15.4402 -14.7513 -14.5974 -13.0668 -12.8150 -12.7286 -12.6650 -12.4884 -12.4208 -12.3106 -12.2335 -12.1056 -12.0161 -11.7027 -11.5354 -11.5216 -11.0985 -10.7122 -10.1893 -9.9484 -9.9011 -9.8439 -9.8304 -9.8068 -9.7629 -9.6666 -9.5879 2.5317 3.5900 4.3108 4.5064 5.2072 5.6165 6.0214 6.2049 6.7154 7.2217 7.6883 8.0324 8.2721 8.5266 8.8390 8.9472 9.2687 9.5797 9.8670 10.1046 10.7576 13.2409 13.5146 14.1335 15.4882 22.0013 22.7419 22.9867 23.1439 23.3250 23.9793 24.1858 24.6958 24.8977 25.3952 25.4536 25.6603 25.9204 26.4464 26.5318 26.7947 27.0141 27.2977 27.6144 27.8789 28.0472 28.1717 28.6766 28.9986 29.1787 29.3079 30.2427 30.3421 30.7154 30.7988 31.0274 31.3228 31.3742 31.6432 31.9081 32.1533 32.5382 32.8406 32.9951 33.1770 33.2682 33.5975 33.8738 34.2446 34.5735 35.2603 35.5121 35.8747 36.5441 36.7184 37.0109 37.2416 37.2998 37.8263 38.7852 39.8957 40.5055 40.9124 41.0602 41.9963 42.5014 45.0638 46.5968 46.8609 47.2801 47.9716 48.0244 48.1050 48.3016 48.3709 48.4058 48.5008 48.5264 48.5876 48.6867 48.7971 48.8505 48.8577 48.9194 48.9487 49.0486 49.0891 49.1759 49.2278 49.3184 49.4715 49.5343 49.6105 49.7262 49.9124 50.2659 51.0686 51.7608 51.9485 52.5016 52.5223 53.0594 53.4786 54.3378 54.7366 54.8576 55.8113 56.2713 57.1633 63.4382 65.1847 66.1180 67.3008 67.8286 67.8721 68.1403 68.8090 69.1129 69.5039 70.0807 71.4835 71.9793 72.6242 73.7825 73.9716 74.2592 74.5922 74.8249 75.2582 75.6842 75.8814 85.0097 87.5347 89.1361 89.3980 271.3356 687.4884 689.3111 689.6067 691.9672 694.0635 695.1571 695.3676 695.8974 697.0771 890.4872 891.2660 898.7001 -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 0.672696 -0.413682 -0.430404 -0.424010 -0.762468 0.450736 0.469065 0.449508 0.449201 -0.924701 0.465256 -0.918541 0.455648 0.453787 0.453067 -0.951570 0.449972 -0.873514 0.466436 -0.932400 0.452711 -0.937238 0.447944 0.453159 -0.918230 0.446713 0.453451 -0.917035 0.456668 0.457775 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 4.3273 9.4137 9.4304 9.4240 8.7625 0.5493 0.5309 0.5505 0.5508 8.9247 0.5347 8.9185 0.5444 0.5462 0.5469 8.9516 0.5500 8.8735 0.5336 8.9324 0.5473 8.9372 0.5521 0.5468 8.9182 0.5533 0.5465 8.9170 0.5433 0.5422 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 0.6727 -0.4137 -0.4304 -0.4240 -0.7625 0.4507 0.4691 0.4495 0.4492 -0.9247 0.4653 -0.9185 0.4556 0.4538 0.4531 -0.9516 0.4500 -0.8735 0.4664 -0.9324 0.4527 -0.9372 0.4479 0.4532 -0.9182 0.4467 0.4535 -0.9170 0.4567 0.4578 3.7080 0.9780 0.9689 0.9698 1.8809 0.7966 0.7698 0.8258 0.8218 1.6196 0.8112 1.6193 0.8215 0.7909 0.7839 1.5931 0.8255 1.6745 0.7730 1.6107 0.8119 1.6046 0.8137 0.8229 1.6219 0.8287 0.7977 1.6225 0.7755 0.8188 3.7080 0.9780 0.9689 0.9698 1.8809 0.7966 0.7698 0.8258 0.8218 1.6196 0.8112 1.6193 0.8215 0.7909 0.7839 1.5931 0.8255 1.6745 0.7730 1.6107 0.8119 1.6046 0.8137 0.8229 1.6219 0.8287 0.7977 1.6225 0.7755 0.8188 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9338 0.8694 0.9113 0.9235 0.7263 0.7579 0.6801 0.1448 0.1282 0.6951 0.6469 0.7597 0.1621 0.1628 0.6556 0.7725 0.1546 0.1661 0.6706 0.7590 0.7092 0.1464 0.7256 0.6650 0.1591 0.6823 0.7491 0.7764 0.6555 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 24 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 16 12 21 15 16 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.012929168 -1010.055280057366 7.91966 -7.73207 0.18759 18.27788 -19.83029 -1.55241 1.04572 -1.31294 -0.26722 1.58637 4.03224 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:-.6585,-1.8017,-.0864;.0529,-2.9617,.2463;-.926,-1.8151,-1.4809;-1.9089,-1.8105,.5689;.1456,-.6646,.3057;-.2998,.1696,.1213;2.0482,-3.0257,-1.6131;-.6796,1.9847,-1.4622;2.3,-.8603,-1.994;-2.4411,1.5632,1.1976;-1.8722,1.9242,.4748;1.6378,2.8774,.4125;1.6043,2.2129,1.1385;-2.4507,.6128,1.0452;2.1857,2.4652,-.2625;-.855,2.6012,-.7229;.022,2.7273,-.3008;2.1518,-2.6389,-2.4892;1.2496,-2.5964,-2.8235;2.2139,.0336,-1.6106;1.6722,-.1281,-.8216;1.4316,.9948,2.3737;1.1317,.2709,1.805;.6047,1.3004,2.8112;-.1843,.86,-2.8043;.715,.6415,-2.4852;-.69,.0719,-2.5767;-.9461,1.782,3.4582;-1.1922,1.0134,3.9816;-1.5053,1.7182,2.6486; 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 1046.2563601468 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 2.170e-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 0.015 sec Total time needed 0.026 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:-.6585,-1.8017,-.0864;.0529,-2.9617,.2463;-.926,-1.8151,-1.4809;-1.9089,-1.8105,.5689;.1456,-.6646,.3057;-.2998,.1696,.1213;2.0482,-3.0257,-1.6131;-.6796,1.9847,-1.4622;2.3,-.8603,-1.994;-2.4411,1.5632,1.1976;-1.8722,1.9242,.4748;1.6378,2.8774,.4125;1.6043,2.2129,1.1385;-2.4507,.6128,1.0452;2.1857,2.4652,-.2625;-.855,2.6012,-.7229;.022,2.7273,-.3008;2.1518,-2.6389,-2.4892;1.2496,-2.5964,-2.8235;2.2139,.0336,-1.6106;1.6722,-.1281,-.8216;1.4316,.9948,2.3737;1.1317,.2709,1.805;.6047,1.3004,2.8112;-.1843,.86,-2.8043;.715,.6415,-2.4852;-.69,.0719,-2.5767;-.9461,1.782,3.4582;-1.1922,1.0134,3.9816;-1.5053,1.7182,2.6486; 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 2199 GEPOL Volume 1400.0170 GEPOL Surface-area 1047.5177 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14111083 1046.25636015 -2056.39747098 -3500.77378383 1444.37631285 -0.13195148 -2014.07569633 1003.93458550 2.00618220 61.000135822497 61.000135822497 122.000271644994 -64.218450113822 -5.519868443288 -69.738318557110 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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48.5258 48.5871 48.6862 48.7962 48.8500 48.8574 48.9189 48.9478 49.0480 49.0883 49.1758 49.2274 49.3177 49.4712 49.5340 49.6102 49.7253 49.9120 50.2657 51.0682 51.7602 51.9484 52.5012 52.5219 53.0591 53.4783 54.3365 54.7362 54.8574 55.8110 56.2709 57.1632 63.4381 65.1841 66.1179 67.3005 67.8279 67.8717 68.1401 68.8084 69.1125 69.5032 70.0798 71.4834 71.9792 72.6235 73.7821 73.9713 74.2586 74.5917 74.8242 75.2575 75.6840 75.8806 85.0097 87.5345 89.1359 89.3979 271.3352 687.4876 689.3076 689.6059 691.9661 694.0634 695.1552 695.3669 695.8950 697.0765 890.4866 891.2658 898.6997 -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 0.672688 -0.413680 -0.430410 -0.424011 -0.762446 0.450732 0.469073 0.449520 0.449214 -0.924698 0.465254 -0.918544 0.455648 0.453792 0.453069 -0.951584 0.449975 -0.873521 0.466441 -0.932369 0.452703 -0.937304 0.447974 0.453176 -0.918265 0.446724 0.453457 -0.917108 0.456722 0.457778 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 4.3273 9.4137 9.4304 9.4240 8.7624 0.5493 0.5309 0.5505 0.5508 8.9247 0.5347 8.9185 0.5444 0.5462 0.5469 8.9516 0.5500 8.8735 0.5336 8.9324 0.5473 8.9373 0.5520 0.5468 8.9183 0.5533 0.5465 8.9171 0.5433 0.5422 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 0.6727 -0.4137 -0.4304 -0.4240 -0.7624 0.4507 0.4691 0.4495 0.4492 -0.9247 0.4653 -0.9185 0.4556 0.4538 0.4531 -0.9516 0.4500 -0.8735 0.4664 -0.9324 0.4527 -0.9373 0.4480 0.4532 -0.9183 0.4467 0.4535 -0.9171 0.4567 0.4578 3.7080 0.9780 0.9689 0.9698 1.8809 0.7966 0.7698 0.8258 0.8218 1.6196 0.8112 1.6193 0.8215 0.7909 0.7839 1.5931 0.8255 1.6745 0.7730 1.6107 0.8119 1.6045 0.8137 0.8228 1.6218 0.8287 0.7977 1.6224 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