Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0005,-.816,-.9149;-2.1393,-.4382,-1.6237;-.7477,-2.1694,-1.1018;.0958,-.0603,-1.3356;-1.2608,-.589,.5427;-.4845,-.9148,1.1783;-1.4676,.4049,.7827;1.107,3.6309,.5593;-4.2049,2.2665,-.7406;-1.7092,1.8178,1.086;-.8436,2.2378,.9091;.5927,-1.3206,2.0326;1.2093,-.5556,2.0229;-2.3002,2.1216,.3591;1.0741,-2.0164,1.5236;.8461,2.7081,.4629;.9155,2.5237,-.4815;-3.3063,2.4545,-1.0313;-3.0659,1.6855,-1.5597;2.0015,-3.0131,.4238;1.3292,-3.1925,-.2409;2.5119,-2.2608,.051;3.2478,-.7451,-.5026;2.5994,-.4819,-1.1636;3.0381,-.1814,.2675;2.3451,.7542,1.6647;2.9087,1.1105,2.3588;1.8631,1.5181,1.2849; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.5339845613 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 2.033e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0005,-.816,-.9149;-2.1393,-.4382,-1.6237;-.7477,-2.1694,-1.1018;.0958,-.0603,-1.3356;-1.2608,-.589,.5427;-.4845,-.9148,1.1783;-1.4676,.4049,.7827;1.107,3.6309,.5593;-4.2049,2.2665,-.7406;-1.7092,1.8178,1.086;-.8436,2.2378,.9091;.5927,-1.3206,2.0326;1.2093,-.5556,2.0229;-2.3002,2.1216,.3591;1.0741,-2.0164,1.5236;.8461,2.7081,.4629;.9155,2.5237,-.4815;-3.3063,2.4545,-1.0313;-3.0659,1.6855,-1.5597;2.0015,-3.0131,.4238;1.3292,-3.1925,-.2409;2.5119,-2.2608,.051;3.2478,-.7451,-.5026;2.5994,-.4819,-1.1636;3.0381,-.1814,.2675;2.3451,.7542,1.6647;2.9087,1.1105,2.3588;1.8631,1.5181,1.2849; 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 1988 GEPOL Volume 1273.7386 GEPOL Surface-area 933.3451 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31439984 937.53398456 -1871.84838440 -3163.22870386 1291.38031946 -0.08661346 -1862.82517639 928.51077655 2.00625046 56.000021807903 56.000021807903 112.000043615807 -59.249527583920 -5.081509627811 -64.331037211732 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6638 -681.6235 -681.6010 -531.0075 -530.9739 -530.5587 -530.5172 -530.3220 -530.3171 -530.1620 -530.1160 -192.1974 -35.6654 -34.3684 -34.3142 -31.3123 -30.9570 -30.6439 -30.5216 -30.2156 -30.1594 -29.9568 -29.7209 -17.5722 -17.1342 -16.6207 -16.3265 -16.2383 -16.1322 -16.0710 -15.9393 -15.9050 -15.8272 -15.2765 -14.9820 -13.5674 -13.4460 -13.0819 -12.9082 -12.7646 -12.6500 -12.5344 -12.3709 -12.2557 -12.1577 -11.8744 -11.6966 -11.5205 -11.2911 -10.6852 -10.3805 -10.3571 -10.2729 -10.1479 -10.0681 -9.9266 2.6860 3.6264 3.9238 4.6523 5.0022 5.7670 5.9973 6.2412 6.7621 7.1590 7.5967 7.7934 8.2488 8.6140 8.7160 9.1445 9.3829 9.4215 10.3142 10.5409 11.5528 12.9940 13.9854 14.9137 21.7006 22.1388 22.3403 23.0823 23.2045 23.7131 24.1482 24.4015 24.7854 24.8930 25.3045 25.6002 25.6824 26.2322 26.5376 26.7814 27.0380 27.5637 27.6227 28.1446 28.7037 28.8782 29.1619 29.7714 29.8945 30.3899 30.5547 30.8240 30.8760 31.0476 31.3490 31.6815 31.9319 32.4188 32.4969 32.7874 32.8932 33.1022 33.5348 33.6943 34.1805 34.2813 34.7758 35.0519 35.8731 36.3120 36.5528 36.9170 37.1005 37.5220 37.7721 38.4645 39.1984 39.7479 40.4024 41.1064 42.1728 45.1618 46.0186 46.5418 47.0369 47.4696 47.6278 47.7574 47.8483 47.9041 47.9645 48.1244 48.1529 48.2221 48.2879 48.3763 48.4322 48.4920 48.6109 48.6583 48.7719 48.9457 49.0222 49.1511 49.2177 49.3596 49.8132 50.7303 51.6412 51.9311 52.1977 52.7151 53.2618 53.5222 53.9254 54.4657 54.9158 55.8574 57.0659 60.5968 64.7679 65.1733 67.0252 67.0817 67.5251 68.8898 68.9563 69.4535 69.7416 70.7116 70.9307 72.3200 72.7523 73.6533 73.9766 74.5817 74.8767 75.5306 76.8825 80.5806 82.8087 88.0730 88.9571 89.1473 270.3371 686.6701 688.2717 690.3427 693.1888 693.5485 695.3701 697.0139 699.1252 890.4949 891.3951 899.2897 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696714 -0.397938 -0.395593 -0.401636 -0.821958 0.524193 0.520269 0.488172 0.472507 -0.932496 0.471440 -0.936304 0.470856 0.468055 0.464635 -0.845976 0.484488 -0.873737 0.467726 -0.913051 0.456878 0.456844 -0.908606 0.455691 0.462789 -0.889455 0.475786 0.479704 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3033 9.3979 9.3956 9.4016 8.8220 0.4758 0.4797 0.5118 0.5275 8.9325 0.5286 8.9363 0.5291 0.5319 0.5354 8.8460 0.5155 8.8737 0.5323 8.9131 0.5431 0.5432 8.9086 0.5443 0.5372 8.8895 0.5242 0.5203 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6967 -0.3979 -0.3956 -0.4016 -0.8220 0.5242 0.5203 0.4882 0.4725 -0.9325 0.4714 -0.9363 0.4709 0.4681 0.4646 -0.8460 0.4845 -0.8737 0.4677 -0.9131 0.4569 0.4568 -0.9086 0.4557 0.4628 -0.8895 0.4758 0.4797 3.6759 1.0025 1.0034 1.0022 1.8071 0.7435 0.7499 0.7466 0.7612 1.6402 0.7974 1.6364 0.8018 0.8067 0.8129 1.7623 0.7518 1.6802 0.7789 1.6338 0.7853 0.8178 1.6367 0.7848 0.8075 1.7062 0.7592 0.7880 3.6759 1.0025 1.0034 1.0022 1.8071 0.7435 0.7499 0.7466 0.7612 1.6402 0.7974 1.6364 0.8018 0.8067 0.8129 1.7623 0.7518 1.6802 0.7789 1.6338 0.7853 0.8178 1.6367 0.7848 0.8075 1.7062 0.7592 0.7880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9351 0.9470 0.9396 0.7730 0.4792 0.4953 0.2610 0.2505 0.7456 0.7632 0.6749 0.6528 0.1206 0.6627 0.6471 0.1357 0.1531 0.1650 0.7433 0.1298 0.7435 0.7625 0.6654 0.1525 0.7661 0.6832 0.1230 0.7571 0.6549 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011543675 -934.230819698110 9.92889 -9.05236 0.87652 11.53824 -6.77661 4.76163 11.46939 -10.98052 0.48887 4.86626 12.36904 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0007,-.8161,-.915;-2.1417,-.4399,-1.6224;-.7451,-2.1692,-1.103;.0926,-.0567,-1.3369;-1.261,-.5906,.5425;-.4845,-.9162,1.1776;-1.4679,.4032,.7834;1.1043,3.6306,.5695;-4.203,2.2682,-.7445;-1.7098,1.816,1.0871;-.8452,2.237,.9072;.594,-1.3195,2.0335;1.2099,-.5538,2.0225;-2.3018,2.1201,.3612;1.0763,-2.0156,1.5255;.8454,2.7086,.4627;.9195,2.5355,-.4827;-3.3026,2.4534,-1.0314;-3.0637,1.6843,-1.5603;2.0009,-3.0144,.4257;1.327,-3.1941,-.2376;2.5106,-2.2625,.0509;3.2471,-.7472,-.5029;2.6001,-.4846,-1.1654;3.0352,-.1823,.2655;2.3453,.755,1.6625;2.9108,1.1112,2.3552;1.8629,1.5188,1.2833; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.5073266365 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 2.035e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0007,-.8161,-.915;-2.1417,-.4399,-1.6224;-.7451,-2.1692,-1.103;.0926,-.0567,-1.3369;-1.261,-.5906,.5425;-.4845,-.9162,1.1776;-1.4679,.4032,.7834;1.1043,3.6306,.5695;-4.203,2.2682,-.7445;-1.7098,1.816,1.0871;-.8452,2.237,.9072;.594,-1.3195,2.0335;1.2099,-.5538,2.0225;-2.3018,2.1201,.3612;1.0763,-2.0156,1.5255;.8454,2.7086,.4627;.9195,2.5355,-.4827;-3.3026,2.4534,-1.0314;-3.0637,1.6843,-1.5603;2.0009,-3.0144,.4257;1.327,-3.1941,-.2376;2.5106,-2.2625,.0509;3.2471,-.7472,-.5029;2.6001,-.4846,-1.1654;3.0352,-.1823,.2655;2.3453,.755,1.6625;2.9108,1.1112,2.3552;1.8629,1.5188,1.2833; 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 1989 GEPOL Volume 1273.8806 GEPOL Surface-area 933.6814 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31437918 937.50732664 -1871.82170581 -3163.18824146 1291.36653565 -0.08667527 -1862.82444078 928.51006160 2.00625122 56.000019014215 56.000019014215 112.000038028430 -59.249529496775 -5.081504831698 -64.331034328473 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6585 -681.6252 -681.6015 -531.0014 -530.9798 -530.5567 -530.5174 -530.3234 -530.3149 -530.1640 -530.1146 -192.2000 -35.6610 -34.3641 -34.3132 -31.3152 -30.9624 -30.6439 -30.5226 -30.2151 -30.1592 -29.9585 -29.7197 -17.5737 -17.1353 -16.6154 -16.3317 -16.2345 -16.1293 -16.0683 -15.9369 -15.9045 -15.8251 -15.2735 -14.9790 -13.5671 -13.4495 -13.0831 -12.9063 -12.7649 -12.6514 -12.5352 -12.3700 -12.2568 -12.1566 -11.8743 -11.6974 -11.5199 -11.2938 -10.6859 -10.3811 -10.3571 -10.2725 -10.1479 -10.0679 -9.9262 2.6897 3.6274 3.9234 4.6542 5.0027 5.7689 5.9967 6.2411 6.7616 7.1596 7.5951 7.7960 8.2505 8.6141 8.7100 9.1473 9.3823 9.4241 10.3065 10.5367 11.5539 12.9881 13.9778 14.9038 21.7011 22.1379 22.3336 23.0786 23.2051 23.7153 24.1451 24.4018 24.7847 24.8964 25.3061 25.5990 25.6817 26.2370 26.5421 26.7906 27.0465 27.5671 27.6257 28.1458 28.7103 28.8895 29.1629 29.7764 29.9002 30.3926 30.5552 30.8339 30.8801 31.0419 31.3576 31.6814 31.9260 32.4205 32.5020 32.7856 32.8918 33.1044 33.5361 33.6924 34.1752 34.2714 34.7797 35.0486 35.8482 36.3063 36.5502 36.9110 37.0989 37.5218 37.7687 38.4540 39.1964 39.7291 40.4129 41.1078 42.1674 45.1572 46.0112 46.5255 47.0334 47.4667 47.6287 47.7524 47.8462 47.9008 47.9622 48.1256 48.1496 48.2224 48.2880 48.3755 48.4312 48.4910 48.6097 48.6569 48.7726 48.9434 49.0072 49.1476 49.2148 49.3606 49.8113 50.7304 51.6395 51.9298 52.1983 52.7124 53.2615 53.5204 53.9241 54.4687 54.9157 55.8590 57.0517 60.6011 64.7904 65.1770 67.0264 67.0772 67.5212 68.8964 68.9583 69.4470 69.7403 70.7180 70.9277 72.3331 72.7594 73.6516 73.9856 74.5827 74.8788 75.5318 76.8682 80.5634 82.8017 88.0600 88.9520 89.1278 270.3256 686.6718 688.2764 690.3491 693.1946 693.5509 695.3731 697.0143 699.1175 890.4911 891.3808 899.2773 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697162 -0.398517 -0.395906 -0.401579 -0.821639 0.524157 0.520356 0.488069 0.472522 -0.932453 0.471407 -0.936405 0.470813 0.468082 0.464509 -0.845829 0.484532 -0.873738 0.467749 -0.912985 0.456850 0.456864 -0.908609 0.455720 0.462782 -0.889507 0.475811 0.479784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3028 9.3985 9.3959 9.4016 8.8216 0.4758 0.4796 0.5119 0.5275 8.9325 0.5286 8.9364 0.5292 0.5319 0.5355 8.8458 0.5155 8.8737 0.5323 8.9130 0.5431 0.5431 8.9086 0.5443 0.5372 8.8895 0.5242 0.5202 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6972 -0.3985 -0.3959 -0.4016 -0.8216 0.5242 0.5204 0.4881 0.4725 -0.9325 0.4714 -0.9364 0.4708 0.4681 0.4645 -0.8458 0.4845 -0.8737 0.4677 -0.9130 0.4569 0.4569 -0.9086 0.4557 0.4628 -0.8895 0.4758 0.4798 3.6754 1.0017 1.0031 1.0023 1.8076 0.7437 0.7498 0.7466 0.7612 1.6403 0.7974 1.6363 0.8018 0.8067 0.8130 1.7625 0.7517 1.6803 0.7790 1.6340 0.7854 0.8178 1.6366 0.7846 0.8076 1.7061 0.7592 0.7880 3.6754 1.0017 1.0031 1.0023 1.8076 0.7437 0.7498 0.7466 0.7612 1.6403 0.7974 1.6363 0.8018 0.8067 0.8130 1.7625 0.7517 1.6803 0.7790 1.6340 0.7854 0.8178 1.6366 0.7846 0.8076 1.7061 0.7592 0.7880 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9341 0.9465 0.9401 0.7734 0.4794 0.4952 0.2609 0.2505 0.7457 0.7632 0.6751 0.6527 0.1204 0.6627 0.6471 0.1357 0.1532 0.1652 0.7435 0.1299 0.7434 0.7625 0.6654 0.1524 0.7663 0.6831 0.1231 0.7570 0.6548 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011541295 -934.230813489481 9.93354 -9.05854 0.87500 11.54212 -6.76942 4.77270 11.47132 -10.98299 0.48834 4.87675 12.39572 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0019,-.8165,-.9151;-2.1444,-.4418,-1.6219;-.7445,-2.1696,-1.1036;.0894,-.0555,-1.3384;-1.2614,-.5917,.5424;-.4851,-.9166,1.1775;-1.4685,.402,.7836;1.1031,3.6345,.5752;-4.1998,2.2666,-.7457;-1.7116,1.8141,1.0875;-.8457,2.2347,.9119;.5951,-1.3187,2.0339;1.2114,-.5533,2.0212;-2.2987,2.1196,.358;1.0764,-2.0155,1.5257;.8443,2.7129,.4657;.92,2.5431,-.4802;-3.3001,2.4536,-1.0335;-3.0597,1.6836,-1.5607;2,-3.0157,.4279;1.3269,-3.1949,-.2364;2.511,-2.2645,.0536;3.2458,-.7493,-.5045;2.5986,-.486,-1.1665;3.0344,-.1846,.2642;2.3454,.7564,1.6591;2.9118,1.1116,2.3515;1.8624,1.5206,1.2813; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.3820397261 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 2.038e-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 0.029 sec Total time needed 0.044 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0019,-.8165,-.9151;-2.1444,-.4418,-1.6219;-.7445,-2.1696,-1.1036;.0894,-.0555,-1.3384;-1.2614,-.5917,.5424;-.4851,-.9166,1.1775;-1.4685,.402,.7836;1.1031,3.6345,.5752;-4.1998,2.2666,-.7457;-1.7116,1.8141,1.0875;-.8457,2.2347,.9119;.5951,-1.3187,2.0339;1.2114,-.5533,2.0212;-2.2987,2.1196,.358;1.0764,-2.0155,1.5257;.8443,2.7129,.4657;.92,2.5431,-.4802;-3.3001,2.4536,-1.0335;-3.0597,1.6836,-1.5607;2,-3.0157,.4279;1.3269,-3.1949,-.2364;2.511,-2.2645,.0536;3.2458,-.7493,-.5045;2.5986,-.486,-1.1665;3.0344,-.1846,.2642;2.3454,.7564,1.6591;2.9118,1.1116,2.3515;1.8624,1.5206,1.2813; 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 1987 GEPOL Volume 1274.0180 GEPOL Surface-area 934.0873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.31433923 937.38203973 -1871.69637896 -3162.93200099 1291.23562203 -0.08674592 -1862.82267769 928.50833845 2.00625304 56.000017448872 56.000017448872 112.000034897745 -59.249372907379 -5.081467751462 -64.330840658841 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6563 -681.6237 -681.6031 -530.9985 -530.9867 -530.5577 -530.5165 -530.3251 -530.3098 -530.1621 -530.1184 -192.2016 -35.6591 -34.3609 -34.3135 -31.3187 -30.9617 -30.6440 -30.5229 -30.2153 -30.1575 -29.9597 -29.7193 -17.5761 -17.1367 -16.6120 -16.3294 -16.2333 -16.1257 -16.0667 -15.9368 -15.9052 -15.8233 -15.2723 -14.9771 -13.5660 -13.4517 -13.0844 -12.9051 -12.7651 -12.6514 -12.5353 -12.3727 -12.2578 -12.1559 -11.8745 -11.6970 -11.5193 -11.2964 -10.6843 -10.3808 -10.3574 -10.2731 -10.1484 -10.0672 -9.9265 2.6898 3.6266 3.9222 4.6555 5.0033 5.7681 5.9961 6.2386 6.7613 7.1583 7.5938 7.7946 8.2501 8.6159 8.7083 9.1447 9.3818 9.4264 10.3052 10.5332 11.5558 12.9858 13.9757 14.9003 21.7017 22.1385 22.3302 23.0786 23.2036 23.7159 24.1423 24.4043 24.7842 24.8986 25.3049 25.5991 25.6832 26.2399 26.5431 26.7937 27.0501 27.5675 27.6292 28.1457 28.7118 28.8921 29.1565 29.7808 29.9033 30.3991 30.5564 30.8355 30.8866 31.0390 31.3551 31.6856 31.9236 32.4202 32.5010 32.7858 32.8896 33.1064 33.5333 33.6923 34.1734 34.2698 34.7798 35.0412 35.8298 36.3035 36.5497 36.9079 37.0974 37.5228 37.7651 38.4529 39.1933 39.7267 40.4186 41.1073 42.1650 45.1526 46.0130 46.5214 47.0328 47.4668 47.6284 47.7514 47.8441 47.8980 47.9650 48.1260 48.1493 48.2220 48.2876 48.3739 48.4303 48.4916 48.6076 48.6536 48.7717 48.9420 49.0039 49.1464 49.2123 49.3596 49.8089 50.7309 51.6411 51.9290 52.2034 52.7090 53.2602 53.5139 53.9226 54.4752 54.9210 55.8742 57.0436 60.6060 64.7914 65.1762 67.0237 67.0644 67.5103 68.8931 68.9554 69.4437 69.7353 70.7258 70.9240 72.3347 72.7531 73.6680 73.9918 74.5635 74.8702 75.5418 76.8638 80.5534 82.7994 88.0505 88.9519 89.1182 270.3195 686.6716 688.2775 690.3504 693.1988 693.5496 695.3724 697.0178 699.1097 890.4913 891.3735 899.2700 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697351 -0.398836 -0.396048 -0.401453 -0.821436 0.524122 0.520414 0.488006 0.472530 -0.932330 0.471346 -0.936559 0.470770 0.468115 0.464479 -0.845794 0.484558 -0.873739 0.467766 -0.912954 0.456878 0.456874 -0.908606 0.455711 0.462780 -0.889532 0.475797 0.479793 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3026 9.3988 9.3960 9.4015 8.8214 0.4759 0.4796 0.5120 0.5275 8.9323 0.5287 8.9366 0.5292 0.5319 0.5355 8.8458 0.5154 8.8737 0.5322 8.9130 0.5431 0.5431 8.9086 0.5443 0.5372 8.8895 0.5242 0.5202 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6974 -0.3988 -0.3960 -0.4015 -0.8214 0.5241 0.5204 0.4880 0.4725 -0.9323 0.4713 -0.9366 0.4708 0.4681 0.4645 -0.8458 0.4846 -0.8737 0.4678 -0.9130 0.4569 0.4569 -0.9086 0.4557 0.4628 -0.8895 0.4758 0.4798 3.6751 1.0013 1.0030 1.0024 1.8079 0.7438 0.7497 0.7467 0.7612 1.6405 0.7974 1.6361 0.8019 0.8066 0.8130 1.7625 0.7516 1.6804 0.7790 1.6340 0.7853 0.8178 1.6366 0.7846 0.8076 1.7061 0.7592 0.7880 3.6751 1.0013 1.0030 1.0024 1.8079 0.7438 0.7497 0.7467 0.7612 1.6405 0.7974 1.6361 0.8019 0.8066 0.8130 1.7625 0.7516 1.6804 0.7790 1.6340 0.7853 0.8178 1.6366 0.7846 0.8076 1.7061 0.7592 0.7880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9336 0.9463 0.9405 0.7735 0.4797 0.4951 0.2607 0.2506 0.7457 0.7632 0.6754 0.6526 0.1202 0.6628 0.6471 0.1357 0.1533 0.1652 0.7436 0.1299 0.7433 0.7625 0.6655 0.1524 0.7663 0.6831 0.1231 0.7570 0.6547 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011538618 -934.230791274123 9.95393 -9.06782 0.88611 11.54568 -6.77094 4.77473 11.47837 -10.98426 0.49411 4.88133 12.40737 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0037,-.8175,-.9156;-2.147,-.4426,-1.6218;-.7464,-2.1707,-1.1044;.0868,-.0565,-1.3397;-1.2618,-.5933,.5421;-.4857,-.9178,1.1768;-1.4683,.4005,.7837;1.1021,3.6415,.5822;-4.1951,2.2671,-.7495;-1.711,1.8114,1.0897;-.847,2.2339,.9101;.5963,-1.3183,2.034;1.212,-.5524,2.0201;-2.3013,2.1154,.3618;1.0776,-2.0153,1.5262;.8439,2.7198,.4708;.9204,2.5523,-.4758;-3.2941,2.4525,-1.0345;-3.0544,1.6829,-1.5625;2.0001,-3.0172,.4304;1.3263,-3.1978,-.2326;2.5101,-2.2662,.0541;3.2446,-.7516,-.5059;2.5976,-.4888,-1.1685;3.033,-.1856,.262;2.345,.7582,1.6551;2.9125,1.1124,2.3472;1.8623,1.523,1.2781; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.2398663758 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 2.040e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0037,-.8175,-.9156;-2.147,-.4426,-1.6218;-.7464,-2.1707,-1.1044;.0868,-.0565,-1.3397;-1.2618,-.5933,.5421;-.4857,-.9178,1.1768;-1.4683,.4005,.7837;1.1021,3.6415,.5822;-4.1951,2.2671,-.7495;-1.711,1.8114,1.0897;-.847,2.2339,.9101;.5963,-1.3183,2.034;1.212,-.5524,2.0201;-2.3013,2.1154,.3618;1.0776,-2.0153,1.5262;.8439,2.7198,.4708;.9204,2.5523,-.4758;-3.2941,2.4525,-1.0345;-3.0544,1.6829,-1.5625;2.0001,-3.0172,.4304;1.3263,-3.1978,-.2326;2.5101,-2.2662,.0541;3.2446,-.7516,-.5059;2.5976,-.4888,-1.1685;3.033,-.1856,.262;2.345,.7582,1.6551;2.9125,1.1124,2.3472;1.8623,1.523,1.2781; 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 1988 GEPOL Volume 1273.9973 GEPOL Surface-area 934.4907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31431616 937.23986638 -1871.55418253 -3162.65081592 1291.09663339 -0.08679618 -1862.82183406 928.50751791 2.00625391 56.000016432900 56.000016432900 112.000032865800 -59.249286967749 -5.081449988734 -64.330736956484 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6578 -681.6219 -681.6029 -530.9972 -530.9868 -530.5578 -530.5155 -530.3316 -530.3077 -530.1624 -530.1163 -192.2024 -35.6584 -34.3590 -34.3141 -31.3212 -30.9592 -30.6440 -30.5224 -30.2151 -30.1568 -29.9616 -29.7188 -17.5781 -17.1370 -16.6108 -16.3242 -16.2301 -16.1263 -16.0655 -15.9363 -15.9059 -15.8226 -15.2720 -14.9761 -13.5653 -13.4527 -13.0854 -12.9045 -12.7645 -12.6526 -12.5351 -12.3730 -12.2587 -12.1558 -11.8741 -11.6973 -11.5188 -11.2971 -10.6839 -10.3813 -10.3572 -10.2731 -10.1491 -10.0667 -9.9264 2.6902 3.6261 3.9196 4.6569 5.0026 5.7677 5.9963 6.2325 6.7613 7.1590 7.5917 7.7963 8.2517 8.6169 8.7072 9.1439 9.3792 9.4291 10.3053 10.5319 11.5584 12.9861 13.9729 14.9004 21.7031 22.1384 22.3258 23.0783 23.2023 23.7175 24.1422 24.4050 24.7871 24.9014 25.3057 25.5984 25.6825 26.2417 26.5465 26.7935 27.0486 27.5683 27.6341 28.1454 28.7146 28.8974 29.1547 29.7857 29.9064 30.3951 30.5595 30.8347 30.8847 31.0398 31.3542 31.6872 31.9248 32.4227 32.5045 32.7870 32.8872 33.1071 33.5316 33.6930 34.1690 34.2703 34.7784 35.0337 35.7986 36.3036 36.5484 36.9046 37.0967 37.5230 37.7592 38.4450 39.1931 39.7191 40.4266 41.1075 42.1668 45.1525 46.0170 46.5201 47.0327 47.4669 47.6288 47.7495 47.8420 47.8951 47.9686 48.1261 48.1492 48.2203 48.2857 48.3732 48.4290 48.4908 48.6056 48.6517 48.7709 48.9411 49.0033 49.1458 49.2109 49.3604 49.8087 50.7298 51.6416 51.9310 52.2079 52.7065 53.2611 53.5089 53.9217 54.4806 54.9265 55.8686 57.0434 60.6114 64.7886 65.1809 67.0232 67.0630 67.5090 68.8938 68.9545 69.4434 69.7352 70.7297 70.9093 72.3305 72.7607 73.6663 73.9943 74.5643 74.8651 75.5501 76.8630 80.5525 82.7979 88.0441 88.9529 89.1135 270.3176 686.6689 688.2824 690.3506 693.2011 693.5536 695.3770 697.0204 699.1085 890.4941 891.3676 899.2664 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697375 -0.399159 -0.396179 -0.401219 -0.821223 0.524050 0.520524 0.487985 0.472534 -0.932209 0.471336 -0.936718 0.470686 0.468125 0.464433 -0.845741 0.484612 -0.873773 0.467795 -0.912886 0.456879 0.456925 -0.908619 0.455704 0.462806 -0.889587 0.475767 0.479776 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3026 9.3992 9.3962 9.4012 8.8212 0.4759 0.4795 0.5120 0.5275 8.9322 0.5287 8.9367 0.5293 0.5319 0.5356 8.8457 0.5154 8.8738 0.5322 8.9129 0.5431 0.5431 8.9086 0.5443 0.5372 8.8896 0.5242 0.5202 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6974 -0.3992 -0.3962 -0.4012 -0.8212 0.5241 0.5205 0.4880 0.4725 -0.9322 0.4713 -0.9367 0.4707 0.4681 0.4644 -0.8457 0.4846 -0.8738 0.4678 -0.9129 0.4569 0.4569 -0.9086 0.4557 0.4628 -0.8896 0.4758 0.4798 3.6751 1.0010 1.0028 1.0027 1.8082 0.7440 0.7495 0.7467 0.7611 1.6407 0.7974 1.6359 0.8019 0.8066 0.8130 1.7626 0.7514 1.6804 0.7790 1.6342 0.7853 0.8177 1.6366 0.7846 0.8075 1.7059 0.7592 0.7880 3.6751 1.0010 1.0028 1.0027 1.8082 0.7440 0.7495 0.7467 0.7611 1.6407 0.7974 1.6359 0.8019 0.8066 0.8130 1.7626 0.7514 1.6804 0.7790 1.6342 0.7853 0.8177 1.6366 0.7846 0.8075 1.7059 0.7592 0.7880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9330 0.9463 0.9411 0.7737 0.4801 0.4948 0.2604 0.2508 0.7458 0.7632 0.6755 0.6525 0.1201 0.6629 0.6470 0.1356 0.1534 0.1654 0.7437 0.1301 0.7432 0.7626 0.6654 0.1523 0.7664 0.6831 0.1231 0.7571 0.6546 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011533909 -934.230788862858 9.96867 -9.08701 0.88166 11.55654 -6.77542 4.78112 11.47957 -10.99143 0.48814 4.88617 12.41966 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0041,-.8185,-.9156;-2.1474,-.4435,-1.6213;-.7471,-2.1715,-1.1047;.0865,-.0573,-1.339;-1.2623,-.5943,.5421;-.4857,-.9184,1.1761;-1.469,.3997,.784;1.1009,3.6438,.5865;-4.1923,2.2672,-.7498;-1.7111,1.8107,1.0895;-.8465,2.2337,.9142;.5963,-1.3181,2.034;1.211,-.5515,2.0197;-2.2992,2.1163,.3606;1.0789,-2.0152,1.5275;.8432,2.7221,.4723;.9196,2.5569,-.4746;-3.2915,2.4517,-1.036;-3.0528,1.6817,-1.5638;2.0002,-3.0178,.4307;1.3255,-3.199,-.2313;2.5094,-2.267,.053;3.244,-.7524,-.5062;2.5977,-.4917,-1.1701;3.0317,-.1845,.26;2.3449,.7589,1.6534;2.9126,1.1132,2.3451;1.8614,1.5238,1.2774; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.2376851435 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 2.038e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0041,-.8185,-.9156;-2.1474,-.4435,-1.6213;-.7471,-2.1715,-1.1047;.0865,-.0573,-1.339;-1.2623,-.5943,.5421;-.4857,-.9184,1.1761;-1.469,.3997,.784;1.1009,3.6438,.5865;-4.1923,2.2672,-.7498;-1.7111,1.8107,1.0895;-.8465,2.2337,.9142;.5963,-1.3181,2.034;1.211,-.5515,2.0197;-2.2992,2.1163,.3606;1.0789,-2.0152,1.5275;.8432,2.7221,.4723;.9196,2.5569,-.4746;-3.2915,2.4517,-1.036;-3.0528,1.6817,-1.5638;2.0002,-3.0178,.4307;1.3255,-3.199,-.2313;2.5094,-2.267,.053;3.244,-.7524,-.5062;2.5977,-.4917,-1.1701;3.0317,-.1845,.26;2.3449,.7589,1.6534;2.9126,1.1132,2.3451;1.8614,1.5238,1.2774; 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 1990 GEPOL Volume 1274.0275 GEPOL Surface-area 934.6832 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31437007 937.23768514 -1871.55205522 -3162.65355742 1291.10150220 -0.08676388 -1862.82385519 928.50948511 2.00625183 56.000017829652 56.000017829652 112.000035659305 -59.249318984218 -5.081461938708 -64.330780922926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6596 -681.6265 -681.6018 -531.0024 -530.9810 -530.5597 -530.5150 -530.3321 -530.3103 -530.1638 -530.1170 -192.2016 -35.6604 -34.3617 -34.3151 -31.3190 -30.9593 -30.6445 -30.5226 -30.2150 -30.1576 -29.9618 -29.7192 -17.5776 -17.1355 -16.6116 -16.3243 -16.2307 -16.1294 -16.0661 -15.9358 -15.9061 -15.8245 -15.2736 -14.9777 -13.5652 -13.4541 -13.0859 -12.9054 -12.7656 -12.6525 -12.5351 -12.3736 -12.2587 -12.1564 -11.8745 -11.6973 -11.5198 -11.2953 -10.6846 -10.3812 -10.3576 -10.2727 -10.1499 -10.0673 -9.9262 2.6908 3.6265 3.9181 4.6576 5.0022 5.7683 5.9957 6.2290 6.7602 7.1602 7.5914 7.7968 8.2512 8.6169 8.7083 9.1450 9.3813 9.4276 10.3028 10.5342 11.5570 12.9890 13.9749 14.9031 21.7052 22.1389 22.3294 23.0795 23.2037 23.7180 24.1433 24.4066 24.7872 24.8978 25.3041 25.5985 25.6826 26.2407 26.5446 26.7922 27.0474 27.5658 27.6356 28.1453 28.7110 28.8932 29.1541 29.7858 29.9077 30.3962 30.5585 30.8350 30.8820 31.0374 31.3535 31.6859 31.9239 32.4228 32.5088 32.7851 32.8867 33.1102 33.5289 33.6913 34.1678 34.2673 34.7760 35.0268 35.7888 36.3050 36.5489 36.9029 37.0965 37.5180 37.7613 38.4404 39.1894 39.7121 40.4274 41.1067 42.1673 45.1590 46.0121 46.5204 47.0309 47.4694 47.6298 47.7503 47.8423 47.8966 47.9667 48.1251 48.1497 48.2196 48.2865 48.3742 48.4291 48.4923 48.6058 48.6533 48.7726 48.9427 49.0033 49.1445 49.2108 49.3604 49.8080 50.7294 51.6416 51.9324 52.2117 52.7105 53.2611 53.5098 53.9174 54.4767 54.9271 55.8705 57.0439 60.6081 64.7839 65.1792 67.0298 67.0733 67.5175 68.8977 68.9575 69.4464 69.7359 70.7239 70.9118 72.3257 72.7615 73.6574 73.9963 74.5769 74.8714 75.5429 76.8606 80.5517 82.7996 88.0521 88.9503 89.1189 270.3218 686.6660 688.2814 690.3471 693.2004 693.5510 695.3754 697.0146 699.1107 890.4937 891.3722 899.2727 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697169 -0.399106 -0.396100 -0.401165 -0.821180 0.524000 0.520575 0.488028 0.472544 -0.932192 0.471279 -0.936702 0.470631 0.468182 0.464406 -0.845757 0.484633 -0.873813 0.467862 -0.912890 0.456870 0.456941 -0.908647 0.455711 0.462828 -0.889599 0.475736 0.479756 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3028 9.3991 9.3961 9.4012 8.8212 0.4760 0.4794 0.5120 0.5275 8.9322 0.5287 8.9367 0.5294 0.5318 0.5356 8.8458 0.5154 8.8738 0.5321 8.9129 0.5431 0.5431 8.9086 0.5443 0.5372 8.8896 0.5243 0.5202 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6972 -0.3991 -0.3961 -0.4012 -0.8212 0.5240 0.5206 0.4880 0.4725 -0.9322 0.4713 -0.9367 0.4706 0.4682 0.4644 -0.8458 0.4846 -0.8738 0.4679 -0.9129 0.4569 0.4569 -0.9086 0.4557 0.4628 -0.8896 0.4757 0.4798 3.6754 1.0011 1.0029 1.0027 1.8082 0.7441 0.7494 0.7467 0.7611 1.6407 0.7975 1.6359 0.8020 0.8065 0.8131 1.7626 0.7514 1.6804 0.7790 1.6341 0.7853 0.8177 1.6366 0.7845 0.8075 1.7059 0.7592 0.7881 3.6754 1.0011 1.0029 1.0027 1.8082 0.7441 0.7494 0.7467 0.7611 1.6407 0.7975 1.6359 0.8020 0.8065 0.8131 1.7626 0.7514 1.6804 0.7790 1.6341 0.7853 0.8177 1.6366 0.7845 0.8075 1.7059 0.7592 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9330 0.9464 0.9413 0.7736 0.4804 0.4947 0.2603 0.2508 0.7457 0.7632 0.6756 0.6523 0.1201 0.6631 0.6470 0.1355 0.1535 0.1654 0.7437 0.1302 0.7430 0.7626 0.6654 0.1524 0.7664 0.6830 0.1232 0.7571 0.6546 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011532510 -934.230843170581 9.97250 -9.09198 0.88052 11.56670 -6.77964 4.78706 11.48040 -10.98940 0.49100 4.89207 12.43465 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0049,-.8196,-.915;-2.1493,-.4466,-1.6195;-.7464,-2.1721,-1.1042;.0843,-.0568,-1.3392;-1.2628,-.5951,.5429;-.4858,-.9183,1.1763;-1.4698,.3991,.7849;1.0986,3.6472,.5941;-4.1894,2.2662,-.7538;-1.7109,1.81,1.09;-.8465,2.2334,.9157;.5968,-1.3177,2.0345;1.2117,-.5515,2.0183;-2.2988,2.1153,.3609;1.0781,-2.0156,1.5279;.8421,2.7258,.4744;.92,2.5653,-.4731;-3.2878,2.451,-1.0373;-3.047,1.6813,-1.5646;1.9995,-3.019,.4315;1.3257,-3.2,-.2315;2.5099,-2.2687,.0543;3.2424,-.7541,-.5082;2.5955,-.4929,-1.1715;3.0306,-.187,.2587;2.3448,.7601,1.65;2.9134,1.1139,2.3412;1.8607,1.5257,1.2761; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.2204136085 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 2.038e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0049,-.8196,-.915;-2.1493,-.4466,-1.6195;-.7464,-2.1721,-1.1042;.0843,-.0568,-1.3392;-1.2628,-.5951,.5429;-.4858,-.9183,1.1763;-1.4698,.3991,.7849;1.0986,3.6472,.5941;-4.1894,2.2662,-.7538;-1.7109,1.81,1.09;-.8465,2.2334,.9157;.5968,-1.3177,2.0345;1.2117,-.5515,2.0183;-2.2988,2.1153,.3609;1.0781,-2.0156,1.5279;.8421,2.7258,.4744;.92,2.5653,-.4731;-3.2878,2.451,-1.0373;-3.047,1.6813,-1.5646;1.9995,-3.019,.4315;1.3257,-3.2,-.2315;2.5099,-2.2687,.0543;3.2424,-.7541,-.5082;2.5955,-.4929,-1.1715;3.0306,-.187,.2587;2.3448,.7601,1.65;2.9134,1.1139,2.3412;1.8607,1.5257,1.2761; 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 1988 GEPOL Volume 1274.0464 GEPOL Surface-area 934.9567 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31433172 937.22041361 -1871.53474533 -3162.62305082 1291.08830549 -0.08675819 -1862.82430141 928.50996968 2.00625127 56.000017350985 56.000017350985 112.000034701970 -59.249488182473 -5.081470357337 -64.330958539810 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6580 -681.6248 -681.6015 -530.9993 -530.9859 -530.5580 -530.5146 -530.3306 -530.3069 -530.1628 -530.1164 -192.2004 -35.6610 -34.3619 -34.3153 -31.3200 -30.9581 -30.6443 -30.5221 -30.2144 -30.1573 -29.9619 -29.7188 -17.5778 -17.1356 -16.6107 -16.3234 -16.2318 -16.1302 -16.0670 -15.9368 -15.9077 -15.8227 -15.2741 -14.9778 -13.5646 -13.4541 -13.0867 -12.9050 -12.7662 -12.6509 -12.5343 -12.3733 -12.2579 -12.1562 -11.8737 -11.6969 -11.5194 -11.2961 -10.6836 -10.3810 -10.3571 -10.2724 -10.1496 -10.0666 -9.9254 2.6920 3.6264 3.9169 4.6589 5.0040 5.7684 5.9958 6.2267 6.7601 7.1602 7.5910 7.7965 8.2516 8.6194 8.7099 9.1464 9.3835 9.4281 10.3016 10.5340 11.5539 12.9929 13.9800 14.9062 21.7058 22.1399 22.3290 23.0825 23.2036 23.7183 24.1432 24.4078 24.7875 24.8951 25.3042 25.6003 25.6850 26.2396 26.5442 26.7911 27.0453 27.5654 27.6404 28.1459 28.7104 28.8926 29.1502 29.7900 29.9074 30.4010 30.5597 30.8375 30.8852 31.0372 31.3555 31.6882 31.9222 32.4193 32.5092 32.7804 32.8882 33.1118 33.5252 33.6919 34.1669 34.2645 34.7729 35.0227 35.7697 36.3044 36.5520 36.9013 37.0987 37.5167 37.7577 38.4427 39.1872 39.7140 40.4315 41.1075 42.1673 45.1595 46.0110 46.5256 47.0328 47.4722 47.6307 47.7524 47.8422 47.8968 47.9661 48.1237 48.1503 48.2195 48.2877 48.3748 48.4295 48.4919 48.6051 48.6522 48.7739 48.9438 49.0058 49.1443 49.2114 49.3605 49.8084 50.7309 51.6439 51.9329 52.2159 52.7122 53.2653 53.5086 53.9201 54.4781 54.9331 55.8791 57.0392 60.6031 64.7847 65.1802 67.0345 67.0704 67.5144 68.8949 68.9547 69.4480 69.7367 70.7216 70.9173 72.3231 72.7637 73.6775 74.0007 74.5631 74.8868 75.5464 76.8573 80.5483 82.7986 88.0553 88.9488 89.1261 270.3225 686.6672 688.2848 690.3489 693.2014 693.5493 695.3757 697.0142 699.1077 890.4940 891.3814 899.2773 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697026 -0.398972 -0.395959 -0.401204 -0.821262 0.523950 0.520620 0.488031 0.472566 -0.932208 0.471305 -0.936678 0.470584 0.468212 0.464383 -0.845721 0.484673 -0.873837 0.467899 -0.912880 0.456870 0.456920 -0.908673 0.455723 0.462826 -0.889629 0.475695 0.479740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3030 9.3990 9.3960 9.4012 8.8213 0.4761 0.4794 0.5120 0.5274 8.9322 0.5287 8.9367 0.5294 0.5318 0.5356 8.8457 0.5153 8.8738 0.5321 8.9129 0.5431 0.5431 8.9087 0.5443 0.5372 8.8896 0.5243 0.5203 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.3990 -0.3960 -0.4012 -0.8213 0.5239 0.5206 0.4880 0.4726 -0.9322 0.4713 -0.9367 0.4706 0.4682 0.4644 -0.8457 0.4847 -0.8738 0.4679 -0.9129 0.4569 0.4569 -0.9087 0.4557 0.4628 -0.8896 0.4757 0.4797 3.6756 1.0012 1.0031 1.0027 1.8081 0.7442 0.7494 0.7467 0.7611 1.6407 0.7974 1.6359 0.8020 0.8065 0.8131 1.7626 0.7513 1.6804 0.7790 1.6341 0.7853 0.8177 1.6366 0.7845 0.8075 1.7058 0.7592 0.7881 3.6756 1.0012 1.0031 1.0027 1.8081 0.7442 0.7494 0.7467 0.7611 1.6407 0.7974 1.6359 0.8020 0.8065 0.8131 1.7626 0.7513 1.6804 0.7790 1.6341 0.7853 0.8177 1.6366 0.7845 0.8075 1.7058 0.7592 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9331 0.9466 0.9414 0.7734 0.4807 0.4945 0.2601 0.2508 0.7457 0.7632 0.6756 0.6522 0.1200 0.6633 0.6471 0.1353 0.1536 0.1653 0.7438 0.1302 0.7429 0.7626 0.6655 0.1523 0.7664 0.6830 0.1232 0.7571 0.6546 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011530943 -934.230810470766 9.98340 -9.09983 0.88357 11.57814 -6.78592 4.79222 11.47647 -10.98395 0.49252 4.89782 12.44928 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0051,-.8194,-.9146;-2.1491,-.4457,-1.6194;-.7471,-2.1721,-1.1037;.0846,-.0573,-1.3391;-1.2629,-.5948,.5434;-.4863,-.9187,1.1771;-1.469,.3994,.7853;1.0985,3.648,.5939;-4.1888,2.2665,-.754;-1.7111,1.8101,1.09;-.8464,2.2331,.9155;.5971,-1.3183,2.0344;1.2119,-.5519,2.0185;-2.2983,2.1146,.3599;1.0783,-2.0157,1.5271;.8419,2.7267,.4755;.9192,2.5653,-.4718;-3.2874,2.451,-1.0383;-3.0471,1.6806,-1.5649;2.0003,-3.0193,.4313;1.3254,-3.2011,-.2305;2.5091,-2.2684,.0533;3.2421,-.7541,-.5081;2.596,-.4932,-1.1723;3.0299,-.186,.258;2.3442,.7603,1.6503;2.9135,1.1137,2.3413;1.8614,1.5262,1.2757; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.2002851354 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 2.040e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0051,-.8194,-.9146;-2.1491,-.4457,-1.6194;-.7471,-2.1721,-1.1037;.0846,-.0573,-1.3391;-1.2629,-.5948,.5434;-.4863,-.9187,1.1771;-1.469,.3994,.7853;1.0985,3.648,.5939;-4.1888,2.2665,-.754;-1.7111,1.8101,1.09;-.8464,2.2331,.9155;.5971,-1.3183,2.0344;1.2119,-.5519,2.0185;-2.2983,2.1146,.3599;1.0783,-2.0157,1.5271;.8419,2.7267,.4755;.9192,2.5653,-.4718;-3.2874,2.451,-1.0383;-3.0471,1.6806,-1.5649;2.0003,-3.0193,.4313;1.3254,-3.2011,-.2305;2.5091,-2.2684,.0533;3.2421,-.7541,-.5081;2.596,-.4932,-1.1723;3.0299,-.186,.258;2.3442,.7603,1.6503;2.9135,1.1137,2.3413;1.8614,1.5262,1.2757; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1991 GEPOL Volume 1274.0439 GEPOL Surface-area 934.9575 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31434578 937.20028514 -1871.51463092 -3162.57870010 1291.06406918 -0.08679552 -1862.82435336 928.51000758 2.00625124 56.000017917192 56.000017917192 112.000035834383 -59.249486497855 -5.081466700127 -64.330953197982 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6592 -681.6240 -681.6020 -531.0048 -530.9836 -530.5593 -530.5147 -530.3286 -530.3089 -530.1619 -530.1150 -192.2006 -35.6607 -34.3619 -34.3148 -31.3196 -30.9625 -30.6444 -30.5226 -30.2144 -30.1573 -29.9616 -29.7185 -17.5774 -17.1347 -16.6149 -16.3231 -16.2316 -16.1297 -16.0671 -15.9362 -15.9071 -15.8230 -15.2736 -14.9778 -13.5644 -13.4548 -13.0864 -12.9051 -12.7664 -12.6517 -12.5347 -12.3735 -12.2578 -12.1562 -11.8740 -11.6976 -11.5193 -11.2962 -10.6859 -10.3812 -10.3574 -10.2724 -10.1490 -10.0665 -9.9257 2.6922 3.6265 3.9172 4.6590 5.0030 5.7683 5.9965 6.2269 6.7610 7.1612 7.5907 7.7973 8.2530 8.6188 8.7081 9.1467 9.3837 9.4281 10.3032 10.5320 11.5536 12.9907 13.9784 14.9050 21.7056 22.1399 22.3292 23.0820 23.2043 23.7197 24.1436 24.4084 24.7883 24.8964 25.3045 25.6011 25.6849 26.2408 26.5454 26.7903 27.0460 27.5651 27.6409 28.1449 28.7104 28.8942 29.1523 29.7896 29.9073 30.4001 30.5594 30.8352 30.8856 31.0376 31.3557 31.6881 31.9225 32.4219 32.5101 32.7822 32.8869 33.1118 33.5265 33.6919 34.1661 34.2675 34.7737 35.0228 35.7689 36.3034 36.5502 36.9016 37.0984 37.5185 37.7556 38.4405 39.1886 39.7121 40.4323 41.1076 42.1679 45.1554 46.0151 46.5250 47.0308 47.4693 47.6300 47.7502 47.8414 47.8953 47.9638 48.1238 48.1506 48.2196 48.2877 48.3747 48.4296 48.4919 48.6054 48.6521 48.7735 48.9431 49.0068 49.1438 49.2109 49.3620 49.8070 50.7304 51.6428 51.9312 52.2151 52.7106 53.2631 53.5097 53.9205 54.4795 54.9325 55.8827 57.0424 60.6018 64.7893 65.1828 67.0308 67.0723 67.5171 68.8980 68.9548 69.4468 69.7345 70.7212 70.9191 72.3310 72.7636 73.6661 73.9967 74.5728 74.8863 75.5468 76.8593 80.5466 82.7973 88.0494 88.9517 89.1228 270.3202 686.6655 688.2852 690.3492 693.2036 693.5520 695.3818 697.0185 699.1079 890.4939 891.3779 899.2725 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697122 -0.398966 -0.395970 -0.401226 -0.821294 0.523923 0.520614 0.488065 0.472557 -0.932198 0.471333 -0.936672 0.470547 0.468204 0.464373 -0.845743 0.484660 -0.873885 0.467940 -0.912899 0.456855 0.456948 -0.908648 0.455721 0.462843 -0.889611 0.475676 0.479729 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3029 9.3990 9.3960 9.4012 8.8213 0.4761 0.4794 0.5119 0.5274 8.9322 0.5287 8.9367 0.5295 0.5318 0.5356 8.8457 0.5153 8.8739 0.5321 8.9129 0.5431 0.5431 8.9086 0.5443 0.5372 8.8896 0.5243 0.5203 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6971 -0.3990 -0.3960 -0.4012 -0.8213 0.5239 0.5206 0.4881 0.4726 -0.9322 0.4713 -0.9367 0.4705 0.4682 0.4644 -0.8457 0.4847 -0.8739 0.4679 -0.9129 0.4569 0.4569 -0.9086 0.4557 0.4628 -0.8896 0.4757 0.4797 3.6755 1.0012 1.0030 1.0027 1.8081 0.7442 0.7494 0.7467 0.7611 1.6407 0.7974 1.6359 0.8020 0.8065 0.8131 1.7626 0.7513 1.6804 0.7790 1.6341 0.7853 0.8177 1.6366 0.7845 0.8075 1.7058 0.7592 0.7881 3.6755 1.0012 1.0030 1.0027 1.8081 0.7442 0.7494 0.7467 0.7611 1.6407 0.7974 1.6359 0.8020 0.8065 0.8131 1.7626 0.7513 1.6804 0.7790 1.6341 0.7853 0.8177 1.6366 0.7845 0.8075 1.7058 0.7592 0.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9330 0.9467 0.9414 0.7733 0.4808 0.4945 0.2600 0.2509 0.7457 0.7632 0.6756 0.6522 0.1200 0.6633 0.6471 0.1353 0.1536 0.1653 0.7438 0.1302 0.7428 0.7627 0.6654 0.1523 0.7665 0.6830 0.1232 0.7572 0.6547 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 25 13 17 14 19 15 16 15 27 17 18 19 20 19 21 21 22 22 23 22 24 24 25 25 26 25 27 -0.011530644 -934.230827758003 9.98399 -9.10095 0.88304 11.57600 -6.78500 4.79100 11.47263 -10.98287 0.48976 4.89625 12.44529 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0051,-.8194,-.9146;-2.1491,-.4457,-1.6194;-.7471,-2.1721,-1.1037;.0846,-.0573,-1.3391;-1.2629,-.5948,.5434;-.4863,-.9187,1.1771;-1.469,.3994,.7853;1.0985,3.648,.5939;-4.1888,2.2665,-.754;-1.7111,1.8101,1.09;-.8464,2.2331,.9155;.5971,-1.3183,2.0344;1.2119,-.5519,2.0185;-2.2983,2.1146,.3599;1.0783,-2.0157,1.5271;.8419,2.7267,.4755;.9192,2.5653,-.4718;-3.2874,2.451,-1.0383;-3.0471,1.6806,-1.5649;2.0003,-3.0193,.4313;1.3254,-3.2011,-.2305;2.5091,-2.2684,.0533;3.2421,-.7541,-.5081;2.596,-.4932,-1.1723;3.0299,-.186,.258;2.3442,.7603,1.6503;2.9135,1.1137,2.3413;1.8614,1.5262,1.2757; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.2002851354 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 2.040e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.0051,-.8194,-.9146;-2.1491,-.4457,-1.6194;-.7471,-2.1721,-1.1037;.0846,-.0573,-1.3391;-1.2629,-.5948,.5434;-.4863,-.9187,1.1771;-1.469,.3994,.7853;1.0985,3.648,.5939;-4.1888,2.2665,-.754;-1.7111,1.8101,1.09;-.8464,2.2331,.9155;.5971,-1.3183,2.0344;1.2119,-.5519,2.0185;-2.2983,2.1146,.3599;1.0783,-2.0157,1.5271;.8419,2.7267,.4755;.9192,2.5653,-.4718;-3.2874,2.451,-1.0383;-3.0471,1.6806,-1.5649;2.0003,-3.0193,.4313;1.3254,-3.2011,-.2305;2.5091,-2.2684,.0533;3.2421,-.7541,-.5081;2.596,-.4932,-1.1723;3.0299,-.186,.258;2.3442,.7603,1.6503;2.9135,1.1137,2.3413;1.8614,1.5262,1.2757; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1991 GEPOL Volume 1274.0439 GEPOL Surface-area 934.9575 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31433825 937.20028514 -1871.51462339 -3162.57872283 1291.06409944 -0.08678973 -1862.82426023 928.50992197 2.00625132 56.000017902969 56.000017902969 112.000035805939 -59.249503019091 -5.081467638238 -64.330970657329 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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68.8979 68.9547 69.4464 69.7343 70.7214 70.9186 72.3327 72.7639 73.6657 73.9970 74.5725 74.8856 75.5472 76.8590 80.5463 82.7968 88.0492 88.9515 89.1224 270.3194 686.6680 688.2849 690.3512 693.2033 693.5519 695.3808 697.0180 699.1066 890.4941 891.3778 899.2726 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697143 -0.398966 -0.395973 -0.401219 -0.821319 0.523927 0.520620 0.488056 0.472558 -0.932223 0.471353 -0.936653 0.470531 0.468195 0.464355 -0.845683 0.484637 -0.873887 0.467953 -0.912905 0.456863 0.456947 -0.908655 0.455740 0.462835 -0.889605 0.475667 0.479710 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3029 9.3990 9.3960 9.4012 8.8213 0.4761 0.4794 0.5119 0.5274 8.9322 0.5286 8.9367 0.5295 0.5318 0.5356 8.8457 0.5154 8.8739 0.5320 8.9129 0.5431 0.5431 8.9087 0.5443 0.5372 8.8896 0.5243 0.5203 5.0000 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