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:-.784,-1.3692,-.6699;-.5976,-.5337,-1.7897;-.057,-2.562,-.8928;-.2094,-.7478,.4706;-2.1895,-1.5948,-.507;-2.3795,-2.1402,.2621;-3.0911,.0151,-.0439;2.1393,1.0668,-.2059;1.9892,-2.4291,-.7876;-.3085,3.2377,.7465;.5111,2.7215,.6887;2.4958,.3915,-1.8162;2.6842,-.5188,-1.4982;-.86,2.7198,1.3699;1.5927,.3371,-2.147;1.8339,1.2438,.7118;1.0543,.6758,.7797;-3.4151,.9115,.156;-2.9061,1.4769,-.4596;2.9014,-2.1197,-.7366;3.0008,-1.8087,.1865;-1.6682,2.3736,-1.471;-1.2011,1.5739,-1.7365;-1.145,2.7219,-.7147;-1.8814,1.5772,2.3222;-2.483,1.3148,1.5884;-1.2677,.8394,2.394;3.1337,-1.042,1.8212;2.3857,-1.4467,2.2748;2.792,-.1737,1.5391; 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 1060.9088807264 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 2.263e-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 0.023 sec Total time needed 0.038 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:-.784,-1.3692,-.6699;-.5976,-.5337,-1.7897;-.057,-2.562,-.8928;-.2094,-.7478,.4706;-2.1895,-1.5948,-.507;-2.3795,-2.1402,.2621;-3.0911,.0151,-.0439;2.1393,1.0668,-.2059;1.9892,-2.4291,-.7876;-.3085,3.2377,.7465;.5111,2.7215,.6887;2.4958,.3915,-1.8162;2.6842,-.5188,-1.4982;-.86,2.7198,1.3699;1.5927,.3371,-2.147;1.8339,1.2438,.7118;1.0543,.6758,.7797;-3.4151,.9115,.156;-2.9061,1.4769,-.4596;2.9014,-2.1197,-.7366;3.0008,-1.8087,.1865;-1.6682,2.3736,-1.471;-1.2011,1.5739,-1.7365;-1.145,2.7219,-.7147;-1.8814,1.5772,2.3222;-2.483,1.3148,1.5884;-1.2677,.8394,2.394;3.1337,-1.042,1.8212;2.3857,-1.4467,2.2748;2.792,-.1737,1.5391; 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 2132 GEPOL Volume 1373.2752 GEPOL Surface-area 993.6355 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14936224 1060.90888073 -2071.05824297 -3529.69294167 1458.63469870 -0.12771939 -2014.08498726 1003.93562502 2.00618938 61.000123603570 61.000123603570 122.000247207140 -64.216205661914 -5.521215032669 -69.737420694583 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 -681.4867 -681.4705 -681.3705 -530.1750 -530.1718 -530.0389 -529.9781 -529.9607 -529.8801 -529.8280 -529.7998 -529.7671 -191.7107 -35.3522 -34.1013 -33.9950 -30.4294 -30.2349 -30.0551 -29.9822 -29.8397 -29.7867 -29.5997 -29.5550 -29.3321 -17.1068 -15.9901 -15.9236 -15.8056 -15.7498 -15.7411 -15.6605 -15.6232 -15.5302 -15.4494 -14.9097 -14.7878 -13.1749 -13.0069 -12.7015 -12.5981 -12.5814 -12.4121 -12.2838 -12.2472 -12.1884 -12.0941 -12.0432 -11.7609 -11.6900 -11.3268 -10.8007 -10.0901 -9.9879 -9.9442 -9.8797 -9.8316 -9.8052 -9.7958 -9.7003 -9.6131 2.6736 3.8875 4.1744 4.5655 5.2697 5.6456 5.9683 6.6449 6.9028 7.5790 7.6111 8.4735 8.5045 8.6908 8.9418 8.9981 9.2809 9.5661 9.6308 10.2645 10.6224 13.0343 13.5722 14.0325 15.2700 22.0789 22.4634 23.1704 23.5979 23.9613 24.0450 24.3264 24.6612 24.9503 25.2660 25.5952 25.8007 26.0651 26.1026 26.2743 26.5518 27.1099 27.2020 27.4976 27.5733 27.9414 28.2530 28.5429 28.8865 28.9804 29.3438 29.7759 30.2060 30.5560 30.7833 31.0854 31.1918 31.3973 31.6424 31.9284 32.0779 32.3669 32.9428 32.9638 33.0848 33.2788 33.6390 33.6499 34.0891 34.6210 34.6699 35.0341 35.4070 36.6232 37.1480 37.2568 37.8757 38.2665 39.3107 39.7468 39.9687 40.4294 40.6847 42.3134 42.7376 44.0545 45.2924 46.5848 46.8741 47.2532 47.9004 47.9926 48.1845 48.2283 48.3301 48.4117 48.5058 48.5496 48.6664 48.6801 48.7944 48.8476 48.9338 49.0244 49.1115 49.1471 49.2399 49.2960 49.3218 49.4310 49.4483 49.5770 49.7469 49.9618 50.1090 50.4066 50.6580 51.4291 51.7602 52.8159 53.1398 53.7212 54.1293 54.3717 54.5961 55.0606 55.6282 55.8493 57.4554 64.1819 65.5752 66.6209 67.0695 67.8553 67.8833 68.1349 69.0214 69.2671 69.6675 70.0163 70.5047 72.0011 73.0048 73.7403 73.9698 74.0994 74.5177 74.6365 74.7594 74.9875 75.4100 84.1936 87.2492 89.1845 89.4426 270.9359 687.3792 688.4612 692.6206 693.4843 693.7559 694.0250 694.9538 696.0548 696.4559 890.0922 890.7808 898.9707 -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 0.673474 -0.415204 -0.418343 -0.422448 -0.749896 0.469023 0.461479 0.455195 0.459223 -0.935833 0.444931 -0.916694 0.453458 0.448181 0.455745 -0.916970 0.458695 -0.942204 0.444745 -0.928313 0.450521 -0.928942 0.450035 0.449830 -0.918028 0.452778 0.452711 -0.900447 0.460207 0.453092 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 4.3265 9.4152 9.4183 9.4224 8.7499 0.5310 0.5385 0.5448 0.5408 8.9358 0.5551 8.9167 0.5465 0.5518 0.5443 8.9170 0.5413 8.9422 0.5553 8.9283 0.5495 8.9289 0.5500 0.5502 8.9180 0.5472 0.5473 8.9004 0.5398 0.5469 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 0.6735 -0.4152 -0.4183 -0.4224 -0.7499 0.4690 0.4615 0.4552 0.4592 -0.9358 0.4449 -0.9167 0.4535 0.4482 0.4557 -0.9170 0.4587 -0.9422 0.4447 -0.9283 0.4505 -0.9289 0.4500 0.4498 -0.9180 0.4528 0.4527 -0.9004 0.4602 0.4531 3.6986 0.9849 0.9827 0.9862 1.8814 0.7579 0.8076 0.8206 0.7987 1.6037 0.8211 1.6262 0.8223 0.8261 0.7893 1.6589 0.8031 1.6019 0.8292 1.6132 0.8242 1.6050 0.8015 0.8279 1.6181 0.8247 0.7847 1.6410 0.7734 0.8177 3.6986 0.9849 0.9827 0.9862 1.8814 0.7579 0.8076 0.8206 0.7987 1.6037 0.8211 1.6262 0.8223 0.8261 0.7893 1.6589 0.8031 1.6019 0.8292 1.6132 0.8242 1.6050 0.8015 0.8279 1.6181 0.8247 0.7847 1.6410 0.7734 0.8177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8692 0.8806 0.8530 0.9859 0.7483 0.1098 0.6933 0.1551 0.6672 0.7299 0.7168 0.6779 0.1625 0.1037 0.6677 0.7585 0.1547 0.1488 0.7116 0.1249 0.6842 0.1640 0.1463 0.6780 0.1465 0.7500 0.6655 0.6603 0.7730 0.7733 0.6915 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 11 7 15 8 19 9 10 9 13 9 23 10 15 11 12 11 14 12 19 13 24 15 16 15 29 17 18 17 25 18 21 19 20 20 27 21 22 21 23 24 25 24 26 27 28 27 29 -0.012771107 -1010.056297236678 4.46589 -4.21987 0.24601 11.24987 -13.22947 -1.97959 7.27927 -5.82327 1.45600 2.46967 6.27739 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:-.785,-1.3694,-.6698;-.5988,-.5357,-1.7912;-.0574,-2.5622,-.8902;-.2123,-.7453,.4702;-2.1906,-1.596,-.5078;-2.3813,-2.142,.2613;-3.0933,.0156,-.0446;2.139,1.0675,-.2068;1.9903,-2.4281,-.7871;-.3068,3.2365,.7474;.5129,2.7204,.6908;2.4968,.3913,-1.8174;2.6856,-.5191,-1.5001;-.8594,2.7195,1.3707;1.5943,.3361,-2.1486;1.8352,1.2429,.712;1.0534,.6774,.7791;-3.4165,.9122,.1552;-2.9064,1.477,-.4601;2.9027,-2.1189,-.7366;3.0024,-1.8076,.1866;-1.6675,2.3743,-1.4709;-1.2013,1.5741,-1.7361;-1.1446,2.7208,-.7136;-1.884,1.5789,2.3223;-2.484,1.3152,1.5877;-1.2718,.8404,2.3981;3.136,-1.0423,1.8215;2.3892,-1.4465,2.2754;2.793,-.1753,1.5374; 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 1060.6665474768 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 2.265e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.043 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:-.785,-1.3694,-.6698;-.5988,-.5357,-1.7912;-.0574,-2.5622,-.8902;-.2123,-.7453,.4702;-2.1906,-1.596,-.5078;-2.3813,-2.142,.2613;-3.0933,.0156,-.0446;2.139,1.0675,-.2068;1.9903,-2.4281,-.7871;-.3068,3.2365,.7474;.5129,2.7204,.6908;2.4968,.3913,-1.8174;2.6856,-.5191,-1.5001;-.8594,2.7195,1.3707;1.5943,.3361,-2.1486;1.8352,1.2429,.712;1.0534,.6774,.7791;-3.4165,.9122,.1552;-2.9064,1.477,-.4601;2.9027,-2.1189,-.7366;3.0024,-1.8076,.1866;-1.6675,2.3743,-1.4709;-1.2013,1.5741,-1.7361;-1.1446,2.7208,-.7136;-1.884,1.5789,2.3223;-2.484,1.3152,1.5877;-1.2718,.8404,2.3981;3.136,-1.0423,1.8215;2.3892,-1.4465,2.2754;2.793,-.1753,1.5374; 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 2131 GEPOL Volume 1373.5307 GEPOL Surface-area 993.9099 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14923872 1060.66654748 -2070.81578620 -3529.20919124 1458.39340504 -0.12775760 -2014.08462308 1003.93538436 2.00618950 61.000121840680 61.000121840680 122.000243681359 -64.216304038119 -5.521160736255 -69.737464774374 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 -681.4804 -681.4695 -681.3710 -530.1778 -530.1757 -530.0398 -529.9778 -529.9518 -529.8816 -529.8273 -529.8046 -529.7568 -191.7086 -35.3492 -34.0980 -33.9947 -30.4320 -30.2350 -30.0611 -29.9825 -29.8401 -29.7846 -29.5991 -29.5511 -29.3328 -17.1026 -15.9876 -15.9285 -15.8058 -15.7497 -15.7421 -15.6598 -15.6226 -15.5296 -15.4498 -14.9085 -14.7851 -13.1717 -13.0045 -12.6999 -12.5997 -12.5800 -12.4123 -12.2847 -12.2480 -12.1863 -12.0945 -12.0431 -11.7597 -11.6898 -11.3260 -10.7956 -10.0914 -9.9922 -9.9443 -9.8779 -9.8328 -9.8048 -9.7958 -9.6969 -9.6135 2.6734 3.8863 4.1759 4.5638 5.2699 5.6416 5.9684 6.6429 6.9010 7.5764 7.6121 8.4736 8.5016 8.6919 8.9395 8.9955 9.2795 9.5632 9.6305 10.2600 10.6223 13.0368 13.5747 14.0319 15.2715 22.0804 22.4660 23.1695 23.6010 23.9582 24.0451 24.3271 24.6624 24.9497 25.2681 25.5951 25.8036 26.0707 26.1050 26.2750 26.5541 27.1104 27.2056 27.4975 27.5744 27.9438 28.2528 28.5427 28.8873 28.9830 29.3415 29.7724 30.2030 30.5584 30.7867 31.0895 31.1908 31.3922 31.6418 31.9304 32.0755 32.3606 32.9419 32.9582 33.0846 33.2759 33.6352 33.6501 34.0829 34.6121 34.6644 35.0287 35.3980 36.6212 37.1442 37.2509 37.8681 38.2475 39.3158 39.7447 39.9708 40.4238 40.6769 42.3097 42.7358 44.0617 45.2983 46.5794 46.8678 47.2533 47.8992 47.9915 48.1810 48.2300 48.3312 48.4149 48.5057 48.5466 48.6661 48.6790 48.7921 48.8476 48.9337 49.0240 49.1111 49.1461 49.2384 49.2916 49.3198 49.4287 49.4468 49.5777 49.7480 49.9622 50.1107 50.4043 50.6561 51.4281 51.7634 52.8125 53.1409 53.7233 54.1250 54.3723 54.6001 55.0619 55.6233 55.8498 57.4557 64.1776 65.5760 66.6274 67.0901 67.8609 67.8803 68.1325 69.0277 69.2498 69.6665 70.0117 70.4987 71.9981 73.0255 73.7387 73.9720 74.0924 74.5080 74.6327 74.7573 74.9753 75.3982 84.1898 87.2564 89.1777 89.4379 270.9327 687.3767 688.4596 692.6239 693.4853 693.7472 694.0288 694.9486 696.0508 696.4522 890.0911 890.7816 898.9708 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.673515 -0.415381 -0.418357 -0.422446 -0.749973 0.468962 0.461443 0.455235 0.459204 -0.935853 0.444916 -0.916690 0.453439 0.448209 0.455729 -0.916870 0.458702 -0.942089 0.444772 -0.928260 0.450525 -0.928919 0.450038 0.449830 -0.917979 0.452795 0.452703 -0.900537 0.460169 0.453166 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 4.3265 9.4154 9.4184 9.4224 8.7500 0.5310 0.5386 0.5448 0.5408 8.9359 0.5551 8.9167 0.5466 0.5518 0.5443 8.9169 0.5413 8.9421 0.5552 8.9283 0.5495 8.9289 0.5500 0.5502 8.9180 0.5472 0.5473 8.9005 0.5398 0.5468 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 0.6735 -0.4154 -0.4184 -0.4224 -0.7500 0.4690 0.4614 0.4552 0.4592 -0.9359 0.4449 -0.9167 0.4534 0.4482 0.4557 -0.9169 0.4587 -0.9421 0.4448 -0.9283 0.4505 -0.9289 0.4500 0.4498 -0.9180 0.4528 0.4527 -0.9005 0.4602 0.4532 3.6985 0.9846 0.9826 0.9862 1.8812 0.7579 0.8076 0.8206 0.7987 1.6037 0.8212 1.6261 0.8223 0.8261 0.7892 1.6591 0.8030 1.6020 0.8292 1.6133 0.8241 1.6050 0.8015 0.8279 1.6181 0.8246 0.7847 1.6409 0.7734 0.8176 3.6985 0.9846 0.9826 0.9862 1.8812 0.7579 0.8076 0.8206 0.7987 1.6037 0.8212 1.6261 0.8223 0.8261 0.7892 1.6591 0.8030 1.6020 0.8292 1.6133 0.8241 1.6050 0.8015 0.8279 1.6181 0.8246 0.7847 1.6409 0.7734 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8692 0.8806 0.8532 0.9859 0.7483 0.1096 0.6935 0.1549 0.6673 0.7300 0.7167 0.6779 0.1624 0.1038 0.6678 0.7586 0.1548 0.1487 0.7116 0.1250 0.6842 0.1639 0.1462 0.6779 0.1465 0.7501 0.6655 0.6603 0.7731 0.7733 0.6914 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 11 7 15 8 19 9 10 9 13 9 23 10 15 11 12 11 14 12 19 13 24 15 16 15 29 17 18 17 25 18 21 19 20 20 27 21 22 21 23 24 25 24 26 27 28 27 29 -0.012764023 -1010.056262345297 4.47504 -4.23099 0.24406 11.24889 -13.22870 -1.97981 7.27931 -5.82071 1.45860 2.47118 6.28124 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:-.7879,-1.3691,-.6691;-.6019,-.5348,-1.7904;-.0594,-2.5614,-.889;-.2169,-.7444,.4713;-2.1937,-1.5972,-.5083;-2.3853,-2.1467,.2587;-3.0971,.0169,-.0451;2.1423,1.0648,-.2073;1.993,-2.4266,-.7861;-.3053,3.2345,.7501;.5151,2.7196,.6924;2.4996,.3906,-1.821;2.6885,-.5192,-1.5025;-.8578,2.7174,1.3732;1.5974,.3338,-2.152;1.8356,1.2434,.7101;1.0564,.6745,.7791;-3.4198,.9135,.1541;-2.9092,1.4776,-.4615;2.9056,-2.1173,-.7367;3.0059,-1.806,.1869;-1.6662,2.3728,-1.4702;-1.1993,1.573,-1.7349;-1.1432,2.7197,-.7132;-1.8901,1.5814,2.3245;-2.4902,1.3203,1.5892;-1.2786,.8422,2.3986;3.1404,-1.0408,1.8206;2.3962,-1.4464,2.2752;2.7954,-.1744,1.5381; 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 1060.2375754076 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 2.266e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.038 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:-.7879,-1.3691,-.6691;-.6019,-.5348,-1.7904;-.0594,-2.5614,-.889;-.2169,-.7444,.4713;-2.1937,-1.5972,-.5083;-2.3853,-2.1467,.2587;-3.0971,.0169,-.0451;2.1423,1.0648,-.2073;1.993,-2.4266,-.7861;-.3053,3.2345,.7501;.5151,2.7196,.6924;2.4996,.3906,-1.821;2.6885,-.5192,-1.5025;-.8578,2.7174,1.3732;1.5974,.3338,-2.152;1.8356,1.2434,.7101;1.0564,.6745,.7791;-3.4198,.9135,.1541;-2.9092,1.4776,-.4615;2.9056,-2.1173,-.7367;3.0059,-1.806,.1869;-1.6662,2.3728,-1.4702;-1.1993,1.573,-1.7349;-1.1432,2.7197,-.7132;-1.8901,1.5814,2.3245;-2.4902,1.3203,1.5892;-1.2786,.8422,2.3986;3.1404,-1.0408,1.8206;2.3962,-1.4464,2.2752;2.7954,-.1744,1.5381; 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 2133 GEPOL Volume 1373.7816 GEPOL Surface-area 994.2438 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14915384 1060.23757541 -2070.38672925 -3528.36052571 1457.97379646 -0.12776021 -2014.08429817 1003.93514434 2.00618965 61.000119893753 61.000119893753 122.000239787506 -64.216173841221 -5.521042000262 -69.737215841484 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 -681.4822 -681.4685 -681.3663 -530.1786 -530.1772 -530.0354 -529.9798 -529.9591 -529.8843 -529.8246 -529.8051 -529.7592 -191.7071 -35.3462 -34.0959 -33.9927 -30.4343 -30.2350 -30.0665 -29.9829 -29.8423 -29.7825 -29.5993 -29.5480 -29.3344 -17.0998 -15.9851 -15.9316 -15.8060 -15.7517 -15.7413 -15.6607 -15.6223 -15.5309 -15.4508 -14.9070 -14.7833 -13.1684 -13.0028 -12.6987 -12.5970 -12.5787 -12.4151 -12.2846 -12.2494 -12.1885 -12.0952 -12.0403 -11.7604 -11.6889 -11.3248 -10.7923 -10.0939 -9.9914 -9.9462 -9.8803 -9.8349 -9.8058 -9.7948 -9.6954 -9.6133 2.6728 3.8827 4.1779 4.5622 5.2704 5.6345 5.9699 6.6372 6.8944 7.5737 7.6124 8.4667 8.4973 8.6906 8.9326 8.9921 9.2782 9.5569 9.6240 10.2558 10.6251 13.0368 13.5738 14.0340 15.2703 22.0861 22.4701 23.1681 23.6003 23.9585 24.0449 24.3262 24.6711 24.9501 25.2680 25.5980 25.8057 26.0793 26.1056 26.2717 26.5585 27.1099 27.2096 27.4932 27.5731 27.9474 28.2523 28.5388 28.8837 28.9829 29.3426 29.7637 30.1962 30.5596 30.7835 31.0899 31.1945 31.3848 31.6357 31.9283 32.0733 32.3461 32.9375 32.9488 33.0749 33.2766 33.6240 33.6436 34.0814 34.5937 34.6594 35.0226 35.3882 36.6193 37.1454 37.2457 37.8542 38.2435 39.3178 39.7300 39.9684 40.4126 40.6620 42.3106 42.7263 44.0742 45.3012 46.5772 46.8605 47.2495 47.8997 47.9884 48.1778 48.2315 48.3319 48.4177 48.5033 48.5427 48.6651 48.6782 48.7899 48.8488 48.9319 49.0258 49.1087 49.1453 49.2327 49.2865 49.3168 49.4288 49.4462 49.5753 49.7465 49.9628 50.1080 50.4071 50.6530 51.4334 51.7604 52.8093 53.1418 53.7244 54.1257 54.3626 54.6039 55.0643 55.6208 55.8506 57.4517 64.1723 65.5732 66.6314 67.0986 67.8479 67.8719 68.1203 69.0126 69.2406 69.6564 70.0032 70.4908 71.9959 73.0327 73.7324 73.9596 74.0910 74.5066 74.6276 74.7473 74.9641 75.3792 84.1802 87.2608 89.1760 89.4283 270.9265 687.3729 688.4560 692.6163 693.4692 693.7362 694.0201 694.9348 696.0455 696.4339 890.0865 890.7820 898.9658 -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 0.673752 -0.415669 -0.418373 -0.422384 -0.750221 0.468903 0.461379 0.455231 0.459150 -0.935995 0.444963 -0.916683 0.453422 0.448186 0.455650 -0.916712 0.458695 -0.941961 0.444794 -0.928150 0.450568 -0.928882 0.450026 0.449774 -0.917970 0.452747 0.452733 -0.900339 0.460166 0.453198 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 4.3262 9.4157 9.4184 9.4224 8.7502 0.5311 0.5386 0.5448 0.5408 8.9360 0.5550 8.9167 0.5466 0.5518 0.5443 8.9167 0.5413 8.9420 0.5552 8.9282 0.5494 8.9289 0.5500 0.5502 8.9180 0.5473 0.5473 8.9003 0.5398 0.5468 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 0.6738 -0.4157 -0.4184 -0.4224 -0.7502 0.4689 0.4614 0.4552 0.4592 -0.9360 0.4450 -0.9167 0.4534 0.4482 0.4557 -0.9167 0.4587 -0.9420 0.4448 -0.9282 0.4506 -0.9289 0.4500 0.4498 -0.9180 0.4527 0.4527 -0.9003 0.4602 0.4532 3.6983 0.9842 0.9826 0.9862 1.8807 0.7580 0.8076 0.8205 0.7986 1.6034 0.8212 1.6260 0.8223 0.8261 0.7892 1.6593 0.8030 1.6021 0.8292 1.6135 0.8241 1.6051 0.8016 0.8279 1.6181 0.8247 0.7846 1.6412 0.7734 0.8176 3.6983 0.9842 0.9826 0.9862 1.8807 0.7580 0.8076 0.8205 0.7986 1.6034 0.8212 1.6260 0.8223 0.8261 0.7892 1.6593 0.8030 1.6021 0.8291 1.6135 0.8241 1.6051 0.8016 0.8279 1.6181 0.8247 0.7846 1.6412 0.7734 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8688 0.8810 0.8535 0.9857 0.7484 0.1094 0.6938 0.1547 0.6674 0.7303 0.7165 0.6780 0.1622 0.1040 0.6678 0.7589 0.1548 0.1486 0.7117 0.1248 0.6843 0.1637 0.1461 0.6778 0.1466 0.7499 0.6658 0.6606 0.7731 0.7733 0.6915 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 11 7 15 8 19 9 10 9 13 9 23 10 15 11 12 11 14 12 19 13 24 15 16 15 29 17 18 17 25 18 21 19 20 20 27 21 22 21 23 24 25 24 26 27 28 27 29 -0.012750967 -1010.056310340434 4.50757 -4.25106 0.25651 11.23744 -13.22654 -1.98910 7.27299 -5.81082 1.46217 2.48199 6.30871 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:-.7908,-1.3693,-.6681;-.6042,-.535,-1.7896;-.0612,-2.561,-.887;-.2207,-.7437,.4722;-2.1967,-1.5977,-.5083;-2.389,-2.1488,.2572;-3.1011,.0182,-.0461;2.1416,1.0656,-.21;1.9959,-2.4253,-.7854;-.3027,3.2325,.7525;.5162,2.7152,.6956;2.5031,.3902,-1.8234;2.6912,-.5196,-1.5042;-.8585,2.7175,1.3743;1.6013,.3333,-2.1557;1.8385,1.2397,.7092;1.057,.6738,.777;-3.4236,.915,.1523;-2.9115,1.4787,-.4622;2.9085,-2.1161,-.7366;3.0091,-1.8048,.1869;-1.6646,2.3721,-1.469;-1.1986,1.5717,-1.7338;-1.1409,2.7183,-.7122;-1.8964,1.5845,2.3249;-2.4962,1.3214,1.5902;-1.2849,.8455,2.4012;3.1457,-1.0411,1.8203;2.4,-1.4453,2.2744;2.8032,-.1737,1.538; 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 1059.8216326297 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 2.267e-02 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.052 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:-.7908,-1.3693,-.6681;-.6042,-.535,-1.7896;-.0612,-2.561,-.887;-.2207,-.7437,.4722;-2.1967,-1.5977,-.5083;-2.389,-2.1488,.2572;-3.1011,.0182,-.0461;2.1416,1.0656,-.21;1.9959,-2.4253,-.7854;-.3027,3.2325,.7525;.5162,2.7152,.6956;2.5031,.3902,-1.8234;2.6912,-.5196,-1.5042;-.8585,2.7175,1.3743;1.6013,.3333,-2.1557;1.8385,1.2397,.7092;1.057,.6738,.777;-3.4236,.915,.1523;-2.9115,1.4787,-.4622;2.9085,-2.1161,-.7366;3.0091,-1.8048,.1869;-1.6646,2.3721,-1.469;-1.1986,1.5717,-1.7338;-1.1409,2.7183,-.7122;-1.8964,1.5845,2.3249;-2.4962,1.3214,1.5902;-1.2849,.8455,2.4012;3.1457,-1.0411,1.8203;2.4,-1.4453,2.2744;2.8032,-.1737,1.538; 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 2134 GEPOL Volume 1374.0583 GEPOL Surface-area 994.7133 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14899083 1059.82163263 -2069.97062346 -3527.53518368 1457.56456022 -0.12775823 -2014.08239256 1003.93340173 2.00619124 61.000119213580 61.000119213580 122.000238427159 -64.216149851320 -5.520949116666 -69.737098967986 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 -681.4752 -681.4645 -681.3664 -530.1878 -530.1620 -530.0318 -529.9864 -529.9542 -529.8800 -529.8251 -529.8040 -529.7624 -191.7064 -35.3434 -34.0914 -33.9905 -30.4329 -30.2330 -30.0615 -29.9849 -29.8409 -29.7825 -29.5992 -29.5487 -29.3351 -17.0981 -15.9857 -15.9272 -15.8047 -15.7490 -15.7394 -15.6593 -15.6238 -15.5319 -15.4517 -14.9054 -14.7814 -13.1662 -12.9999 -12.6961 -12.5964 -12.5760 -12.4108 -12.2825 -12.2497 -12.1865 -12.0959 -12.0394 -11.7587 -11.6863 -11.3219 -10.7923 -10.0942 -9.9908 -9.9451 -9.8794 -9.8344 -9.8046 -9.7952 -9.6960 -9.6132 2.6717 3.8799 4.1787 4.5599 5.2686 5.6294 5.9673 6.6329 6.8919 7.5671 7.6115 8.4657 8.4920 8.6899 8.9251 8.9880 9.2796 9.5513 9.6194 10.2576 10.6265 13.0353 13.5730 14.0343 15.2710 22.0895 22.4722 23.1667 23.6038 23.9590 24.0479 24.3292 24.6725 24.9524 25.2687 25.5954 25.8080 26.0785 26.1058 26.2719 26.5616 27.1109 27.2038 27.4897 27.5738 27.9461 28.2537 28.5374 28.8878 28.9845 29.3407 29.7598 30.1915 30.5595 30.7835 31.0854 31.1867 31.3732 31.6296 31.9294 32.0745 32.3376 32.9320 32.9459 33.0702 33.2771 33.6143 33.6389 34.0736 34.5753 34.6589 35.0144 35.3775 36.6209 37.1438 37.2389 37.8479 38.2292 39.3268 39.7146 39.9775 40.3968 40.6439 42.3113 42.7173 44.0786 45.2969 46.5855 46.8622 47.2510 47.8977 47.9905 48.1797 48.2318 48.3327 48.4184 48.5022 48.5427 48.6669 48.6778 48.7914 48.8509 48.9342 49.0286 49.1048 49.1439 49.2368 49.2883 49.3176 49.4213 49.4466 49.5741 49.7466 49.9609 50.1068 50.4064 50.6461 51.4310 51.7606 52.8033 53.1364 53.7234 54.1218 54.3556 54.6047 55.0651 55.6161 55.8537 57.4534 64.1743 65.5676 66.6310 67.0745 67.8438 67.8677 68.1176 69.0071 69.2175 69.6485 69.9979 70.4827 71.9938 73.0272 73.7276 73.9566 74.0820 74.4911 74.6333 74.7371 74.9567 75.3732 84.1768 87.2554 89.1816 89.4277 270.9224 687.3694 688.4528 692.6152 693.4568 693.7199 694.0115 694.9211 696.0450 696.4244 890.0895 890.7838 898.9623 -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 0.673817 -0.415885 -0.418385 -0.422346 -0.750395 0.468834 0.461314 0.455199 0.459061 -0.936002 0.445027 -0.916623 0.453415 0.448097 0.455563 -0.916576 0.458685 -0.941832 0.444785 -0.928038 0.450602 -0.928838 0.450043 0.449684 -0.917829 0.452718 0.452725 -0.900246 0.460232 0.453196 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 4.3262 9.4159 9.4184 9.4223 8.7504 0.5312 0.5387 0.5448 0.5409 8.9360 0.5550 8.9166 0.5466 0.5519 0.5444 8.9166 0.5413 8.9418 0.5552 8.9280 0.5494 8.9288 0.5500 0.5503 8.9178 0.5473 0.5473 8.9002 0.5398 0.5468 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 0.6738 -0.4159 -0.4184 -0.4223 -0.7504 0.4688 0.4613 0.4552 0.4591 -0.9360 0.4450 -0.9166 0.4534 0.4481 0.4556 -0.9166 0.4587 -0.9418 0.4448 -0.9280 0.4506 -0.9288 0.4500 0.4497 -0.9178 0.4527 0.4527 -0.9002 0.4602 0.4532 3.6982 0.9839 0.9825 0.9862 1.8804 0.7581 0.8076 0.8205 0.7985 1.6032 0.8211 1.6260 0.8223 0.8262 0.7891 1.6594 0.8030 1.6022 0.8291 1.6135 0.8241 1.6051 0.8016 0.8280 1.6182 0.8247 0.7846 1.6414 0.7733 0.8176 3.6982 0.9839 0.9825 0.9862 1.8804 0.7581 0.8076 0.8205 0.7985 1.6032 0.8211 1.6260 0.8223 0.8262 0.7891 1.6594 0.8030 1.6022 0.8291 1.6135 0.8241 1.6051 0.8016 0.8280 1.6182 0.8247 0.7846 1.6414 0.7733 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8686 0.8814 0.8537 0.9856 0.7485 0.1091 0.6941 0.1546 0.6676 0.7307 0.7165 0.6782 0.1620 0.1040 0.6677 0.7592 0.1548 0.1484 0.7118 0.1247 0.6845 0.1634 0.1459 0.6776 0.1468 0.7498 0.6661 0.6609 0.7731 0.7733 0.6916 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 11 7 15 8 19 9 10 9 13 9 23 10 15 11 12 11 14 12 19 13 24 15 16 15 29 17 18 17 25 18 21 19 20 20 27 21 22 21 23 24 25 24 26 27 28 27 29 -0.012738907 -1010.056271617509 4.52672 -4.27258 0.25414 11.23902 -13.22408 -1.98506 7.26228 -5.80078 1.46149 2.47810 6.29884 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:-.7928,-1.3696,-.6672;-.605,-.5378,-1.7903;-.0624,-2.5613,-.8827;-.224,-.7413,.4722;-2.1989,-1.5976,-.5088;-2.392,-2.1475,.2566;-3.1053,.0196,-.0469;2.1441,1.0634,-.2111;1.9976,-2.4245,-.7842;-.3026,3.2309,.7545;.5168,2.714,.6988;2.5055,.3902,-1.8249;2.6947,-.5197,-1.5063;-.8585,2.7165,1.3764;1.6036,.3331,-2.1579;1.8391,1.2387,.707;1.059,.6712,.775;-3.4268,.9171,.1502;-2.9123,1.4797,-.4632;2.9101,-2.1155,-.7367;3.0121,-1.8034,.1863;-1.6625,2.3725,-1.4688;-1.1983,1.5705,-1.7323;-1.1407,2.7166,-.7099;-1.9018,1.5866,2.3249;-2.4996,1.3228,1.589;-1.2927,.8459,2.4054;3.1514,-1.0395,1.8192;2.407,-1.4462,2.2755;2.805,-.1741,1.5348; 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 1059.5114692654 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 2.267e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 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:-.7928,-1.3696,-.6672;-.605,-.5378,-1.7903;-.0624,-2.5613,-.8827;-.224,-.7413,.4722;-2.1989,-1.5976,-.5088;-2.392,-2.1475,.2566;-3.1053,.0196,-.0469;2.1441,1.0634,-.2111;1.9976,-2.4245,-.7842;-.3026,3.2309,.7545;.5168,2.714,.6988;2.5055,.3902,-1.8249;2.6947,-.5197,-1.5063;-.8585,2.7165,1.3764;1.6036,.3331,-2.1579;1.8391,1.2387,.707;1.059,.6712,.775;-3.4268,.9171,.1502;-2.9123,1.4797,-.4632;2.9101,-2.1155,-.7367;3.0121,-1.8034,.1863;-1.6625,2.3725,-1.4688;-1.1983,1.5705,-1.7323;-1.1407,2.7166,-.7099;-1.9018,1.5866,2.3249;-2.4996,1.3228,1.589;-1.2927,.8459,2.4054;3.1514,-1.0395,1.8192;2.407,-1.4462,2.2755;2.805,-.1741,1.5348; 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 2134 GEPOL Volume 1374.3491 GEPOL Surface-area 995.0589 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14891598 1059.51146927 -2069.66038524 -3526.91987725 1457.25949201 -0.12785131 -2014.08178939 1003.93287341 2.00619169 61.000116713794 61.000116713794 122.000233427588 -64.216056538942 -5.520891948004 -69.736948486946 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 -681.4758 -681.4654 -681.3634 -530.1813 -530.1629 -530.0348 -529.9859 -529.9575 -529.8802 -529.8265 -529.8067 -529.7605 -191.7046 -35.3427 -34.0905 -33.9886 -30.4313 -30.2329 -30.0573 -29.9851 -29.8408 -29.7835 -29.5989 -29.5503 -29.3364 -17.0980 -15.9872 -15.9255 -15.8056 -15.7468 -15.7391 -15.6592 -15.6252 -15.5317 -15.4529 -14.9051 -14.7807 -13.1651 -12.9985 -12.6941 -12.5942 -12.5746 -12.4092 -12.2829 -12.2495 -12.1865 -12.0954 -12.0373 -11.7584 -11.6855 -11.3203 -10.7929 -10.0911 -9.9906 -9.9470 -9.8811 -9.8344 -9.8051 -9.7952 -9.6966 -9.6151 2.6721 3.8742 4.1781 4.5616 5.2618 5.6295 5.9646 6.6296 6.8853 7.5623 7.6117 8.4627 8.4924 8.6898 8.9266 8.9850 9.2808 9.5529 9.6202 10.2623 10.6239 13.0364 13.5733 14.0347 15.2738 22.0926 22.4749 23.1695 23.6081 23.9546 24.0490 24.3310 24.6706 24.9528 25.2696 25.5972 25.8106 26.0744 26.1072 26.2704 26.5608 27.1125 27.2020 27.4862 27.5753 27.9438 28.2503 28.5386 28.8814 28.9845 29.3369 29.7582 30.1890 30.5589 30.7850 31.0888 31.1892 31.3706 31.6259 31.9337 32.0769 32.3302 32.9307 32.9417 33.0676 33.2752 33.6105 33.6389 34.0706 34.5638 34.6482 35.0120 35.3701 36.6220 37.1420 37.2336 37.8403 38.2066 39.3238 39.7100 39.9713 40.3883 40.6302 42.3125 42.7162 44.0920 45.2933 46.5887 46.8686 47.2518 47.9019 47.9920 48.1829 48.2327 48.3321 48.4186 48.5009 48.5442 48.6668 48.6797 48.7922 48.8517 48.9340 49.0305 49.1039 49.1435 49.2409 49.2936 49.3194 49.4249 49.4462 49.5749 49.7459 49.9605 50.1073 50.4037 50.6402 51.4344 51.7621 52.7991 53.1423 53.7234 54.1186 54.3559 54.6068 55.0583 55.6141 55.8500 57.4522 64.1759 65.5686 66.6316 67.0705 67.8464 67.8722 68.1064 69.0105 69.2282 69.6449 69.9989 70.4683 71.9979 73.0210 73.7325 73.9577 74.0724 74.4935 74.6298 74.7385 74.9484 75.3947 84.1797 87.2513 89.1847 89.4347 270.9225 687.3689 688.4451 692.6162 693.4567 693.7287 694.0127 694.9140 696.0429 696.4220 890.0887 890.7886 898.9589 -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 0.673699 -0.415975 -0.418360 -0.422344 -0.750425 0.468741 0.461234 0.455166 0.458959 -0.936023 0.445043 -0.916542 0.453451 0.448114 0.455531 -0.916530 0.458618 -0.941619 0.444781 -0.927896 0.450573 -0.928896 0.450092 0.449618 -0.917759 0.452698 0.452753 -0.900292 0.460310 0.453279 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 4.3263 9.4160 9.4184 9.4223 8.7504 0.5313 0.5388 0.5448 0.5410 8.9360 0.5550 8.9165 0.5465 0.5519 0.5445 8.9165 0.5414 8.9416 0.5552 8.9279 0.5494 8.9289 0.5499 0.5504 8.9178 0.5473 0.5472 8.9003 0.5397 0.5467 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 0.6737 -0.4160 -0.4184 -0.4223 -0.7504 0.4687 0.4612 0.4552 0.4590 -0.9360 0.4450 -0.9165 0.4535 0.4481 0.4555 -0.9165 0.4586 -0.9416 0.4448 -0.9279 0.4506 -0.9289 0.4501 0.4496 -0.9178 0.4527 0.4528 -0.9003 0.4603 0.4533 3.6984 0.9836 0.9824 0.9862 1.8802 0.7582 0.8076 0.8206 0.7985 1.6032 0.8211 1.6261 0.8222 0.8262 0.7891 1.6594 0.8031 1.6024 0.8291 1.6136 0.8241 1.6050 0.8016 0.8281 1.6183 0.8247 0.7845 1.6414 0.7733 0.8174 3.6984 0.9836 0.9824 0.9862 1.8802 0.7582 0.8076 0.8206 0.7985 1.6032 0.8211 1.6261 0.8222 0.8262 0.7891 1.6594 0.8031 1.6024 0.8291 1.6136 0.8241 1.6050 0.8016 0.8281 1.6183 0.8247 0.7845 1.6414 0.7733 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8687 0.8817 0.8537 0.9857 0.7485 0.1088 0.6944 0.1546 0.6676 0.7311 0.7165 0.6783 0.1620 0.1040 0.6677 0.7594 0.1548 0.1484 0.7118 0.1247 0.6846 0.1633 0.1458 0.6775 0.1469 0.7498 0.6662 0.6610 0.7732 0.7733 0.6915 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 11 7 15 8 19 9 10 9 13 9 23 10 15 11 12 11 14 12 19 13 24 15 16 15 29 17 18 17 25 18 21 19 20 20 27 21 22 21 23 24 25 24 26 27 28 27 29 -0.012730031 -1010.056277560338 4.54358 -4.28576 0.25782 11.23351 -13.22826 -1.99475 7.25914 -5.78856 1.47058 2.49161 6.33316 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:-.7928,-1.3696,-.6672;-.605,-.5378,-1.7903;-.0624,-2.5613,-.8827;-.224,-.7413,.4722;-2.1989,-1.5976,-.5088;-2.392,-2.1475,.2566;-3.1053,.0196,-.0469;2.1441,1.0634,-.2111;1.9976,-2.4245,-.7842;-.3026,3.2309,.7545;.5168,2.714,.6988;2.5055,.3902,-1.8249;2.6947,-.5197,-1.5063;-.8585,2.7165,1.3764;1.6036,.3331,-2.1579;1.8391,1.2387,.707;1.059,.6712,.775;-3.4268,.9171,.1502;-2.9123,1.4797,-.4632;2.9101,-2.1155,-.7367;3.0121,-1.8034,.1863;-1.6625,2.3725,-1.4688;-1.1983,1.5705,-1.7323;-1.1407,2.7166,-.7099;-1.9018,1.5866,2.3249;-2.4996,1.3228,1.589;-1.2927,.8459,2.4054;3.1514,-1.0395,1.8192;2.407,-1.4462,2.2755;2.805,-.1741,1.5348; 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 1059.5114692654 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 2.267e-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 0.022 sec Total time needed 0.034 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:-.7928,-1.3696,-.6672;-.605,-.5378,-1.7903;-.0624,-2.5613,-.8827;-.224,-.7413,.4722;-2.1989,-1.5976,-.5088;-2.392,-2.1475,.2566;-3.1053,.0196,-.0469;2.1441,1.0634,-.2111;1.9976,-2.4245,-.7842;-.3026,3.2309,.7545;.5168,2.714,.6988;2.5055,.3902,-1.8249;2.6947,-.5197,-1.5063;-.8585,2.7165,1.3764;1.6036,.3331,-2.1579;1.8391,1.2387,.707;1.059,.6712,.775;-3.4268,.9171,.1502;-2.9123,1.4797,-.4632;2.9101,-2.1155,-.7367;3.0121,-1.8034,.1863;-1.6625,2.3725,-1.4688;-1.1983,1.5705,-1.7323;-1.1407,2.7166,-.7099;-1.9018,1.5866,2.3249;-2.4996,1.3228,1.589;-1.2927,.8459,2.4054;3.1514,-1.0395,1.8192;2.407,-1.4462,2.2755;2.805,-.1741,1.5348; 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 2134 GEPOL Volume 1374.3491 GEPOL Surface-area 995.0589 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14896867 1059.51146927 -2069.66043793 -3526.92090580 1457.26046787 -0.12784327 -2014.08261182 1003.93364315 2.00619097 61.000116715786 61.000116715786 122.000233431572 -64.215994111216 -5.520887310822 -69.736881422038 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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