Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0999,-1.8289,-.2758;-1.3563,-1.8648,1.117;-.8553,-3.1402,-.7189;-2.2698,-1.3687,-.9205;.0265,-.9539,-.4963;.4321,-.9733,-1.3922;1.7394,.2456,-2.562;-1.7859,-.1631,2.202;1.0572,1.1008,2.0149;-.2014,1.9022,-.5004;.0854,2.0521,.4283;1.918,-.4052,1.3296;2.0634,-1.1623,1.9023;-.1899,.9281,-.5673;1.2476,-.685,.6623;-2.0224,.7282,2.485;-2.4194,1.1185,1.6806;1.3513,-.6128,-2.85;.6815,-.3674,-3.4962;.4995,1.8846,2.1719;-.3787,1.5059,2.3813;2.2657,1.7956,-1.9243;1.4251,1.9947,-1.4745;2.8805,1.597,-1.1892;-2.935,1.7229,.0307;-3.1107,.8627,-.3657;-2.0114,1.9098,-.2318;3.8434,1.2386,.3061;3.2304,.5762,.6841;3.6516,2.0357,.8026; 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 1060.5088106433 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 2.013e-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 0.026 sec Total time needed 0.041 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0999,-1.8289,-.2758;-1.3563,-1.8648,1.117;-.8553,-3.1402,-.7189;-2.2698,-1.3687,-.9205;.0265,-.9539,-.4963;.4321,-.9733,-1.3922;1.7394,.2456,-2.562;-1.7859,-.1631,2.202;1.0572,1.1008,2.0149;-.2014,1.9022,-.5004;.0854,2.0521,.4283;1.918,-.4052,1.3296;2.0634,-1.1623,1.9023;-.1899,.9281,-.5673;1.2476,-.685,.6623;-2.0224,.7282,2.485;-2.4194,1.1185,1.6806;1.3513,-.6128,-2.85;.6815,-.3674,-3.4962;.4995,1.8846,2.1719;-.3787,1.5059,2.3813;2.2657,1.7956,-1.9243;1.4251,1.9947,-1.4745;2.8805,1.597,-1.1892;-2.935,1.7229,.0307;-3.1107,.8627,-.3657;-2.0114,1.9098,-.2318;3.8434,1.2386,.3061;3.2304,.5762,.6841;3.6516,2.0357,.8026; 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 2117 GEPOL Volume 1374.6054 GEPOL Surface-area 1002.0622 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15307017 1060.50881064 -2070.66188082 -3530.15163011 1459.48974929 -0.12622365 -2014.09321475 1003.94014458 2.00618854 60.999977054731 60.999977054731 121.999954109461 -64.222587110256 -5.527638941559 -69.750226051815 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 -681.2441 -681.0905 -681.0527 -530.2767 -530.1116 -530.0505 -529.9952 -529.9942 -529.9417 -529.7686 -529.7293 -529.6511 -191.4971 -35.0761 -33.8160 -33.7055 -30.4515 -30.2666 -30.1107 -29.9664 -29.9125 -29.8194 -29.4953 -29.4383 -29.1680 -16.9509 -16.2110 -15.8546 -15.8256 -15.8048 -15.6886 -15.6482 -15.5543 -15.4778 -15.4397 -14.7045 -14.5844 -13.1915 -12.9473 -12.6680 -12.6180 -12.5338 -12.3294 -12.3178 -12.2613 -12.1071 -11.9754 -11.6831 -11.5206 -11.4697 -11.0478 -10.5305 -10.1585 -10.0036 -9.9128 -9.8751 -9.8626 -9.8494 -9.7167 -9.6462 -9.5731 2.8439 3.9921 4.2999 4.8645 5.5156 5.6765 6.3348 6.5621 7.3329 7.5789 7.8298 8.2028 8.4239 8.8084 8.9696 9.1087 9.1912 9.4692 9.5638 9.5863 11.5153 13.0849 13.6029 14.2404 15.3651 22.3066 22.6084 23.2979 23.4134 23.5417 24.0635 24.2808 24.5867 24.8419 25.3757 25.6519 25.8733 26.2229 26.2889 26.6915 26.8656 27.1723 27.3973 27.7687 28.0725 28.2222 28.6196 28.9594 28.9809 29.8205 30.1129 30.3046 30.5357 30.9111 31.3120 31.6960 31.7576 31.8692 31.9373 32.2191 32.5440 32.9164 33.0678 33.1585 33.3664 33.5708 33.8376 33.9509 34.3584 34.5731 35.1345 35.4897 35.5392 36.2892 36.4961 36.8141 37.5013 37.8900 38.4278 39.1895 39.6336 40.3963 40.4219 41.0057 41.8828 43.4165 45.1471 46.6048 46.9383 47.4566 47.9118 48.0956 48.1286 48.2185 48.3245 48.3874 48.4942 48.5358 48.6495 48.6827 48.7983 48.8357 48.8712 49.0195 49.0633 49.1203 49.1684 49.3235 49.4086 49.5024 49.5518 49.6649 49.8074 49.9599 50.4198 50.6770 51.4515 51.8481 52.0169 52.6212 53.4169 53.5190 54.1971 54.4576 55.1872 55.6762 56.1534 56.6608 57.4130 63.6686 66.1889 66.7907 67.5161 68.0004 68.5555 68.6629 69.0522 69.3224 69.7857 70.0745 70.8632 71.9162 73.5607 73.9177 74.1927 74.5295 74.6446 74.7187 75.1315 75.4758 76.6832 85.1819 87.3568 89.1554 89.4506 271.2439 688.2814 689.3289 690.9189 693.6462 693.8092 694.6789 695.6823 696.4824 697.2965 890.4514 891.0419 898.8346 -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 0.677605 -0.426138 -0.418439 -0.424740 -0.800153 0.479242 0.455954 0.453331 0.448762 -0.922801 0.449932 -0.904275 0.469617 0.459862 0.486393 -0.926771 0.447238 -0.915923 0.457331 -0.945578 0.444943 -0.942615 0.446427 0.447029 -0.911907 0.453422 0.454765 -0.913152 0.464172 0.456465 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 4.3224 9.4261 9.4184 9.4247 8.8002 0.5208 0.5440 0.5467 0.5512 8.9228 0.5501 8.9043 0.5304 0.5401 0.5136 8.9268 0.5528 8.9159 0.5427 8.9456 0.5551 8.9426 0.5536 0.5530 8.9119 0.5466 0.5452 8.9132 0.5358 0.5435 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 0.6776 -0.4261 -0.4184 -0.4247 -0.8002 0.4792 0.4560 0.4533 0.4488 -0.9228 0.4499 -0.9043 0.4696 0.4599 0.4864 -0.9268 0.4472 -0.9159 0.4573 -0.9456 0.4449 -0.9426 0.4464 0.4470 -0.9119 0.4534 0.4548 -0.9132 0.4642 0.4565 3.6989 0.9706 0.9750 0.9706 1.8516 0.7896 0.8211 0.8047 0.8207 1.6605 0.8272 1.6828 0.7649 0.8091 0.7856 1.6103 0.8271 1.6239 0.7749 1.5928 0.8297 1.5968 0.8224 0.8280 1.6288 0.7909 0.8175 1.6281 0.8078 0.7760 3.6989 0.9706 0.9750 0.9706 1.8516 0.7896 0.8211 0.8047 0.8207 1.6605 0.8272 1.6828 0.7649 0.8091 0.7856 1.6103 0.8271 1.6239 0.7749 1.5928 0.8297 1.5968 0.8224 0.8280 1.6288 0.7909 0.8175 1.6281 0.8078 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8687 0.9420 0.9090 0.9097 0.6199 0.1153 0.1470 0.1585 0.6571 0.1637 0.7358 0.1172 0.7005 0.6656 0.6798 0.1184 0.1350 0.1611 0.7622 0.6266 0.1310 0.6835 0.1446 0.1451 0.7763 0.6847 0.7018 0.6827 0.1466 0.7624 0.6819 0.6749 0.7764 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013284144 -1010.058066655331 13.80206 -12.48001 1.32205 19.81860 -19.46336 0.35525 2.23006 -1.98509 0.24497 1.39069 3.53486 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0986,-1.8278,-.2753;-1.3532,-1.8636,1.1176;-.8542,-3.1391,-.7185;-2.2691,-1.368,-.9189;.0274,-.9527,-.4968;.4314,-.9725,-1.3933;1.7397,.2444,-2.5621;-1.7878,-.1635,2.2017;1.0551,1.1,2.0196;-.2016,1.9034,-.4993;.0856,2.0532,.4291;1.9178,-.4074,1.3332;2.068,-1.1682,1.902;-.189,.9293,-.5664;1.2455,-.6866,.6675;-2.0258,.7277,2.484;-2.4221,1.1181,1.6793;1.3512,-.6137,-2.8505;.6817,-.3671,-3.496;.4971,1.8838,2.1744;-.3814,1.5054,2.3831;2.2646,1.7958,-1.9267;1.4246,1.9961,-1.4765;2.8793,1.5982,-1.191;-2.9356,1.7225,.0296;-3.1113,.8633,-.3684;-2.0123,1.9094,-.2328;3.8422,1.2358,.2992;3.2259,.58,.6844;3.6675,2.0374,.8019; 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 1060.4416954096 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 2.011e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 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:-1.0986,-1.8278,-.2753;-1.3532,-1.8636,1.1176;-.8542,-3.1391,-.7185;-2.2691,-1.368,-.9189;.0274,-.9527,-.4968;.4314,-.9725,-1.3933;1.7397,.2444,-2.5621;-1.7878,-.1635,2.2017;1.0551,1.1,2.0196;-.2016,1.9034,-.4993;.0856,2.0532,.4291;1.9178,-.4074,1.3332;2.068,-1.1682,1.902;-.189,.9293,-.5664;1.2455,-.6866,.6675;-2.0258,.7277,2.484;-2.4221,1.1181,1.6793;1.3512,-.6137,-2.8505;.6817,-.3671,-3.496;.4971,1.8838,2.1744;-.3814,1.5054,2.3831;2.2646,1.7958,-1.9267;1.4246,1.9961,-1.4765;2.8793,1.5982,-1.191;-2.9356,1.7225,.0296;-3.1113,.8633,-.3684;-2.0123,1.9094,-.2328;3.8422,1.2358,.2992;3.2259,.58,.6844;3.6675,2.0374,.8019; 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 2115 GEPOL Volume 1374.7393 GEPOL Surface-area 1002.1215 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15316975 1060.44169541 -2070.59486516 -3530.04955732 1459.45469216 -0.12628709 -2014.08457275 1003.93140300 2.00619740 60.999977293860 60.999977293860 121.999954587720 -64.221332384639 -5.527527152588 -69.748859537227 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 -681.2448 -681.0895 -681.0527 -530.2831 -530.1083 -530.0528 -530.0091 -529.9953 -529.9384 -529.7644 -529.7339 -529.6476 -191.4952 -35.0772 -33.8171 -33.7057 -30.4444 -30.2618 -30.1098 -29.9522 -29.9117 -29.8206 -29.4895 -29.4389 -29.1673 -16.9493 -16.2021 -15.8406 -15.8248 -15.8017 -15.6891 -15.6489 -15.5533 -15.4747 -15.4390 -14.7050 -14.5845 -13.1863 -12.9462 -12.6674 -12.6187 -12.5321 -12.3258 -12.3189 -12.2623 -12.1047 -11.9779 -11.6820 -11.5206 -11.4702 -11.0479 -10.5305 -10.1578 -10.0041 -9.9114 -9.8740 -9.8618 -9.8484 -9.7147 -9.6466 -9.5717 2.8429 3.9880 4.2991 4.8498 5.5126 5.6641 6.3355 6.5603 7.3213 7.5773 7.8324 8.1979 8.4242 8.8098 8.9719 9.1081 9.1926 9.4676 9.5583 9.5921 11.5246 13.0833 13.6078 14.2418 15.3708 22.3066 22.6115 23.2978 23.4262 23.5394 24.0624 24.2795 24.5813 24.8444 25.3793 25.6483 25.8660 26.2235 26.2835 26.6904 26.8640 27.1665 27.3980 27.7686 28.0680 28.2273 28.6206 28.9548 28.9800 29.8066 30.1131 30.3013 30.5303 30.9042 31.3122 31.6930 31.7550 31.8567 31.9289 32.2020 32.5385 32.9157 33.0608 33.1555 33.3621 33.5679 33.8265 33.9473 34.3578 34.5730 35.1321 35.4846 35.5348 36.2871 36.4814 36.8143 37.5010 37.8907 38.4154 39.1895 39.6234 40.3896 40.4145 41.0051 41.8837 43.4135 45.1515 46.6089 46.9384 47.4528 47.9052 48.1019 48.1290 48.2192 48.3244 48.3880 48.4889 48.5425 48.6480 48.6840 48.7975 48.8432 48.8719 49.0223 49.0634 49.1185 49.1697 49.3198 49.4085 49.5018 49.5543 49.6635 49.8130 49.9623 50.4298 50.6861 51.4594 51.8607 52.0248 52.6282 53.4108 53.5287 54.1986 54.4627 55.1882 55.6754 56.1527 56.6679 57.4183 63.6728 66.1969 66.8005 67.5199 67.9781 68.5430 68.6654 69.0487 69.3328 69.7659 70.0870 70.8374 71.9186 73.5581 73.8960 74.1960 74.5048 74.6415 74.7061 75.1245 75.4606 76.6762 85.1823 87.3631 89.1607 89.4549 271.2455 688.2827 689.3168 690.9199 693.6397 693.8098 694.6791 695.6874 696.4722 697.2958 890.4575 891.0445 898.8424 -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 0.677303 -0.426046 -0.418423 -0.424618 -0.800220 0.479237 0.455929 0.453334 0.448698 -0.922752 0.449915 -0.904340 0.469648 0.459832 0.486415 -0.926906 0.447288 -0.915938 0.457308 -0.945433 0.444946 -0.942790 0.446281 0.447156 -0.911892 0.453445 0.454777 -0.912951 0.464132 0.456666 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 4.3227 9.4260 9.4184 9.4246 8.8002 0.5208 0.5441 0.5467 0.5513 8.9228 0.5501 8.9043 0.5304 0.5402 0.5136 8.9269 0.5527 8.9159 0.5427 8.9454 0.5551 8.9428 0.5537 0.5528 8.9119 0.5466 0.5452 8.9130 0.5359 0.5433 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 0.6773 -0.4260 -0.4184 -0.4246 -0.8002 0.4792 0.4559 0.4533 0.4487 -0.9228 0.4499 -0.9043 0.4696 0.4598 0.4864 -0.9269 0.4473 -0.9159 0.4573 -0.9454 0.4449 -0.9428 0.4463 0.4472 -0.9119 0.4534 0.4548 -0.9130 0.4641 0.4567 3.6994 0.9707 0.9750 0.9707 1.8514 0.7896 0.8212 0.8047 0.8207 1.6605 0.8272 1.6825 0.7649 0.8092 0.7855 1.6101 0.8270 1.6239 0.7749 1.5929 0.8297 1.5966 0.8224 0.8279 1.6288 0.7908 0.8175 1.6285 0.8078 0.7758 3.6994 0.9707 0.9750 0.9707 1.8514 0.7896 0.8212 0.8047 0.8207 1.6605 0.8272 1.6825 0.7649 0.8092 0.7855 1.6101 0.8270 1.6239 0.7749 1.5929 0.8297 1.5966 0.8224 0.8279 1.6288 0.7908 0.8175 1.6285 0.8078 0.7758 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8688 0.9421 0.9092 0.9098 0.6199 0.1154 0.1467 0.1585 0.6570 0.1638 0.7357 0.1168 0.7010 0.6660 0.6798 0.1182 0.1349 0.1607 0.7622 0.6268 0.1310 0.6834 0.1446 0.1451 0.7763 0.6848 0.7021 0.6822 0.1472 0.7624 0.6819 0.6747 0.7764 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013276123 -1010.058171067804 13.79963 -12.46097 1.33866 19.81630 -19.45185 0.36445 2.23088 -1.97569 0.25519 1.41065 3.58560 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0966,-1.8257,-.2736;-1.3501,-1.8618,1.1193;-.8523,-3.137,-.7171;-2.2673,-1.3662,-.9166;.0292,-.9505,-.4957;.4322,-.9711,-1.3926;1.7382,.2459,-2.5646;-1.7924,-.1642,2.2007;1.0519,1.0996,2.0255;-.2007,1.9049,-.4972;.0842,2.0542,.4318;1.9196,-.4095,1.338;2.0721,-1.1734,1.9031;-.1882,.9308,-.5642;1.2496,-.6888,.6701;-2.0311,.7271,2.4819;-2.4264,1.1177,1.6768;1.3508,-.6136,-2.8507;.6812,-.3686,-3.4966;.4934,1.8827,2.18;-.3856,1.5039,2.3858;2.2656,1.7965,-1.9291;1.4255,1.9968,-1.4792;2.8789,1.596,-1.1925;-2.9367,1.7232,.0269;-3.1115,.8639,-.3713;-2.0128,1.9098,-.2333;3.8442,1.2345,.2936;3.225,.5794,.6764;3.6729,2.0368,.7984; 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 1060.2728282500 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 2.011e-02 Time for diagonalization 0.031 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 0.053 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0966,-1.8257,-.2736;-1.3501,-1.8618,1.1193;-.8523,-3.137,-.7171;-2.2673,-1.3662,-.9166;.0292,-.9505,-.4957;.4322,-.9711,-1.3926;1.7382,.2459,-2.5646;-1.7924,-.1642,2.2007;1.0519,1.0996,2.0255;-.2007,1.9049,-.4972;.0842,2.0542,.4318;1.9196,-.4095,1.338;2.0721,-1.1734,1.9031;-.1882,.9308,-.5642;1.2496,-.6888,.6701;-2.0311,.7271,2.4819;-2.4264,1.1177,1.6768;1.3508,-.6136,-2.8507;.6812,-.3686,-3.4966;.4934,1.8827,2.18;-.3856,1.5039,2.3858;2.2656,1.7965,-1.9291;1.4255,1.9968,-1.4792;2.8789,1.596,-1.1925;-2.9367,1.7232,.0269;-3.1115,.8639,-.3713;-2.0128,1.9098,-.2333;3.8442,1.2345,.2936;3.225,.5794,.6764;3.6729,2.0368,.7984; 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 2115 GEPOL Volume 1375.0744 GEPOL Surface-area 1002.4841 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15309596 1060.27282825 -2070.42592421 -3529.71761015 1459.29168595 -0.12632046 -2014.08084220 1003.92774624 2.00620099 60.999984354550 60.999984354550 121.999968709100 -64.220883986608 -5.527395726431 -69.748279713039 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 -681.2477 -681.0911 -681.0507 -530.2796 -530.1090 -530.0531 -530.0204 -529.9944 -529.9381 -529.7620 -529.7355 -529.6455 -191.4940 -35.0786 -33.8190 -33.7057 -30.4400 -30.2596 -30.1087 -29.9509 -29.9117 -29.8213 -29.4876 -29.4403 -29.1670 -16.9482 -16.1947 -15.8385 -15.8229 -15.8005 -15.6888 -15.6495 -15.5546 -15.4709 -15.4393 -14.7057 -14.5850 -13.1835 -12.9452 -12.6666 -12.6185 -12.5320 -12.3243 -12.3203 -12.2629 -12.1023 -11.9795 -11.6844 -11.5209 -11.4719 -11.0482 -10.5311 -10.1550 -10.0041 -9.9136 -9.8741 -9.8622 -9.8491 -9.7142 -9.6484 -9.5707 2.8400 3.9842 4.2978 4.8437 5.5111 5.6574 6.3327 6.5591 7.3168 7.5735 7.8327 8.1958 8.4151 8.8101 8.9727 9.1028 9.1876 9.4644 9.5484 9.5893 11.5280 13.0833 13.6100 14.2410 15.3743 22.3108 22.6160 23.2987 23.4328 23.5495 24.0675 24.2786 24.5838 24.8460 25.3840 25.6493 25.8673 26.2267 26.2864 26.6916 26.8630 27.1641 27.3996 27.7716 28.0647 28.2292 28.6166 28.9488 28.9759 29.7991 30.1077 30.2927 30.5282 30.8932 31.3098 31.6891 31.7544 31.8559 31.9302 32.1689 32.5307 32.9154 33.0555 33.1518 33.3568 33.5627 33.8124 33.9436 34.3559 34.5739 35.1304 35.4839 35.5368 36.2761 36.4772 36.8144 37.5001 37.8932 38.4044 39.1827 39.6262 40.3863 40.4194 41.0053 41.8793 43.4140 45.1536 46.6119 46.9379 47.4430 47.9004 48.1026 48.1309 48.2195 48.3216 48.3872 48.4878 48.5470 48.6462 48.6855 48.7999 48.8403 48.8728 49.0234 49.0637 49.1166 49.1709 49.3196 49.4114 49.5027 49.5575 49.6668 49.8149 49.9634 50.4306 50.6919 51.4625 51.8680 52.0307 52.6311 53.4098 53.5405 54.1980 54.4627 55.1896 55.6722 56.1505 56.6722 57.4227 63.6790 66.2047 66.8032 67.5245 67.9508 68.5316 68.6655 69.0460 69.3408 69.7436 70.0874 70.8155 71.9216 73.5513 73.8866 74.1959 74.4695 74.6286 74.7052 75.1225 75.4082 76.6353 85.1888 87.3650 89.1653 89.4585 271.2482 688.2832 689.2953 690.9207 693.6286 693.8064 694.6613 695.6899 696.4603 697.2882 890.4601 891.0474 898.8464 -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 0.677095 -0.425921 -0.418465 -0.424563 -0.800192 0.479219 0.455913 0.453358 0.448593 -0.922748 0.449857 -0.904360 0.469645 0.459855 0.486289 -0.927006 0.447294 -0.915914 0.457275 -0.945319 0.444967 -0.942755 0.446212 0.447217 -0.911800 0.453438 0.454730 -0.912893 0.464158 0.456819 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 4.3229 9.4259 9.4185 9.4246 8.8002 0.5208 0.5441 0.5466 0.5514 8.9227 0.5501 8.9044 0.5304 0.5401 0.5137 8.9270 0.5527 8.9159 0.5427 8.9453 0.5550 8.9428 0.5538 0.5528 8.9118 0.5466 0.5453 8.9129 0.5358 0.5432 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 0.6771 -0.4259 -0.4185 -0.4246 -0.8002 0.4792 0.4559 0.4534 0.4486 -0.9227 0.4499 -0.9044 0.4696 0.4599 0.4863 -0.9270 0.4473 -0.9159 0.4573 -0.9453 0.4450 -0.9428 0.4462 0.4472 -0.9118 0.4534 0.4547 -0.9129 0.4642 0.4568 3.6996 0.9709 0.9750 0.9708 1.8514 0.7896 0.8212 0.8047 0.8207 1.6604 0.8272 1.6823 0.7649 0.8092 0.7855 1.6100 0.8270 1.6239 0.7749 1.5928 0.8297 1.5967 0.8224 0.8278 1.6290 0.7909 0.8176 1.6286 0.8077 0.7758 3.6996 0.9709 0.9750 0.9708 1.8514 0.7896 0.8212 0.8047 0.8207 1.6604 0.8272 1.6823 0.7649 0.8092 0.7855 1.6100 0.8270 1.6239 0.7749 1.5928 0.8297 1.5967 0.8224 0.8278 1.6290 0.7909 0.8176 1.6286 0.8077 0.7758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8688 0.9420 0.9093 0.9099 0.6200 0.1155 0.1464 0.1585 0.6570 0.1638 0.7356 0.1164 0.7015 0.6665 0.6798 0.1178 0.1349 0.1603 0.7623 0.6272 0.1308 0.6834 0.1445 0.1452 0.7764 0.6848 0.7025 0.6818 0.1475 0.7623 0.6821 0.6748 0.7763 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013267377 -1010.058147394230 13.78124 -12.44164 1.33960 19.79493 -19.43694 0.35799 2.21050 -1.96429 0.24621 1.40830 3.57961 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0934,-1.8225,-.2715;-1.3468,-1.8588,1.1213;-.849,-3.1339,-.7151;-2.2642,-1.3633,-.9145;.0322,-.9472,-.4937;.4345,-.969,-1.3909;1.739,.2427,-2.5646;-1.8,-.1655,2.1978;1.0461,1.097,2.0348;-.2008,1.9068,-.4932;.0847,2.0558,.4353;1.925,-.4134,1.3428;2.0775,-1.1787,1.9064;-.1862,.9327,-.5608;1.2535,-.6917,.6765;-2.0395,.7256,2.4791;-2.4333,1.1175,1.6739;1.349,-.6149,-2.853;.6795,-.3654,-3.4973;.4874,1.8797,2.1879;-.3922,1.5013,2.3919;2.2641,1.7954,-1.9342;1.4259,1.9982,-1.4823;2.8799,1.5998,-1.1977;-2.9382,1.7241,.0238;-3.1128,.8654,-.3758;-2.0146,1.9112,-.2363;3.844,1.2312,.2818;3.2288,.5781,.6742;3.6826,2.0353,.7876; 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 1060.1032081763 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 2.008e-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 0.025 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:-1.0934,-1.8225,-.2715;-1.3468,-1.8588,1.1213;-.849,-3.1339,-.7151;-2.2642,-1.3633,-.9145;.0322,-.9472,-.4937;.4345,-.969,-1.3909;1.739,.2427,-2.5646;-1.8,-.1655,2.1978;1.0461,1.097,2.0348;-.2008,1.9068,-.4932;.0847,2.0558,.4353;1.925,-.4134,1.3428;2.0775,-1.1787,1.9064;-.1862,.9327,-.5608;1.2535,-.6917,.6765;-2.0395,.7256,2.4791;-2.4333,1.1175,1.6739;1.349,-.6149,-2.853;.6795,-.3654,-3.4973;.4874,1.8797,2.1879;-.3922,1.5013,2.3919;2.2641,1.7954,-1.9342;1.4259,1.9982,-1.4823;2.8799,1.5998,-1.1977;-2.9382,1.7241,.0238;-3.1128,.8654,-.3758;-2.0146,1.9112,-.2363;3.844,1.2312,.2818;3.2288,.5781,.6742;3.6826,2.0353,.7876; 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 2113 GEPOL Volume 1375.2220 GEPOL Surface-area 1002.6788 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15314304 1060.10320818 -2070.25635122 -3529.41141018 1459.15505896 -0.12622609 -2014.08154978 1003.92840674 2.00620038 60.999990390419 60.999990390419 121.999980780838 -64.220571316963 -5.527275631997 -69.747846948961 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 -681.2494 -681.0898 -681.0503 -530.2827 -530.1071 -530.0543 -530.0315 -529.9939 -529.9331 -529.7652 -529.7399 -529.6458 -191.4925 -35.0798 -33.8208 -33.7052 -30.4368 -30.2589 -30.1076 -29.9543 -29.9100 -29.8217 -29.4879 -29.4421 -29.1677 -16.9468 -16.1899 -15.8414 -15.8213 -15.7976 -15.6892 -15.6495 -15.5563 -15.4683 -15.4386 -14.7059 -14.5853 -13.1806 -12.9473 -12.6667 -12.6209 -12.5312 -12.3226 -12.3193 -12.2654 -12.0980 -11.9826 -11.6859 -11.5212 -11.4740 -11.0483 -10.5330 -10.1566 -10.0057 -9.9131 -9.8751 -9.8608 -9.8512 -9.7139 -9.6482 -9.5700 2.8399 3.9837 4.2975 4.8394 5.5106 5.6511 6.3293 6.5594 7.3099 7.5705 7.8330 8.1897 8.4091 8.8082 8.9740 9.0933 9.1833 9.4582 9.5388 9.5861 11.5357 13.0825 13.6120 14.2403 15.3785 22.3137 22.6140 23.3059 23.4432 23.5477 24.0741 24.2847 24.5826 24.8493 25.3870 25.6481 25.8654 26.2265 26.2885 26.6930 26.8598 27.1583 27.3948 27.7669 28.0611 28.2380 28.6186 28.9412 28.9768 29.7824 30.1114 30.2860 30.5229 30.8833 31.3091 31.6817 31.7535 31.8381 31.9238 32.1325 32.5212 32.9154 33.0498 33.1449 33.3503 33.5576 33.8156 33.9400 34.3491 34.5734 35.1271 35.4770 35.5330 36.2691 36.4671 36.8141 37.4988 37.8939 38.3868 39.1759 39.6174 40.3681 40.4064 40.9998 41.8632 43.4092 45.1571 46.6146 46.9377 47.4354 47.8951 48.1064 48.1313 48.2217 48.3174 48.3870 48.4818 48.5461 48.6450 48.6869 48.8005 48.8375 48.8737 49.0278 49.0569 49.1133 49.1709 49.3143 49.4084 49.5010 49.5577 49.6637 49.8186 49.9692 50.4334 50.7046 51.4649 51.8769 52.0443 52.6398 53.4017 53.5452 54.1931 54.4660 55.1925 55.6698 56.1383 56.6747 57.4247 63.6852 66.2132 66.8030 67.5203 67.9344 68.5244 68.6624 69.0455 69.3457 69.7291 70.0834 70.7872 71.9291 73.5252 73.8606 74.2057 74.4776 74.6358 74.6859 75.0790 75.4010 76.5973 85.1948 87.3653 89.1683 89.4636 271.2469 688.2812 689.2745 690.9167 693.6034 693.7982 694.6396 695.6822 696.4371 697.2765 890.4649 891.0489 898.8521 -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 0.676844 -0.425772 -0.418541 -0.424464 -0.800156 0.479158 0.455904 0.453447 0.448147 -0.922642 0.449698 -0.904208 0.469439 0.459922 0.486062 -0.927391 0.447310 -0.915984 0.457234 -0.944834 0.445040 -0.942780 0.445963 0.447564 -0.911730 0.453460 0.454715 -0.912503 0.464016 0.457080 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 4.3232 9.4258 9.4185 9.4245 8.8002 0.5208 0.5441 0.5466 0.5519 8.9226 0.5503 8.9042 0.5306 0.5401 0.5139 8.9274 0.5527 8.9160 0.5428 8.9448 0.5550 8.9428 0.5540 0.5524 8.9117 0.5465 0.5453 8.9125 0.5360 0.5429 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 0.6768 -0.4258 -0.4185 -0.4245 -0.8002 0.4792 0.4559 0.4534 0.4481 -0.9226 0.4497 -0.9042 0.4694 0.4599 0.4861 -0.9274 0.4473 -0.9160 0.4572 -0.9448 0.4450 -0.9428 0.4460 0.4476 -0.9117 0.4535 0.4547 -0.9125 0.4640 0.4571 3.7000 0.9712 0.9748 0.9710 1.8514 0.7897 0.8212 0.8048 0.8210 1.6603 0.8273 1.6820 0.7651 0.8091 0.7856 1.6095 0.8271 1.6238 0.7750 1.5929 0.8296 1.5968 0.8225 0.8274 1.6291 0.7909 0.8176 1.6292 0.8079 0.7755 3.7000 0.9712 0.9748 0.9710 1.8514 0.7897 0.8212 0.8048 0.8210 1.6603 0.8273 1.6820 0.7651 0.8091 0.7856 1.6095 0.8271 1.6238 0.7750 1.5929 0.8296 1.5968 0.8225 0.8274 1.6291 0.7909 0.8176 1.6292 0.8079 0.7755 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8686 0.9419 0.9094 0.9101 0.6202 0.1157 0.1457 0.1584 0.6569 0.1639 0.7352 0.1154 0.7029 0.6676 0.6795 0.1172 0.1348 0.1594 0.7625 0.6281 0.1307 0.6833 0.1444 0.1453 0.7764 0.6849 0.7033 0.6810 0.1480 0.7623 0.6822 0.6751 0.7760 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013252473 -1010.058259375187 13.76577 -12.40682 1.35895 19.77605 -19.40597 0.37008 2.19994 -1.94539 0.25455 1.43126 3.63797 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.092,-1.8215,-.2704;-1.3454,-1.8581,1.1224;-.8473,-3.1328,-.7143;-2.263,-1.3623,-.9131;.0334,-.946,-.4926;.4354,-.9675,-1.3899;1.7376,.2451,-2.567;-1.8034,-.1657,2.1966;1.0442,1.0961,2.0394;-.2003,1.9069,-.4913;.0838,2.0562,.4375;1.9271,-.4135,1.3446;2.0814,-1.1796,1.906;-.1853,.9328,-.5587;1.2552,-.6913,.6787;-2.0439,.7252,2.4779;-2.4358,1.1174,1.6719;1.3491,-.614,-2.8528;.6788,-.3675,-3.4976;.4845,1.8782,2.1917;-.3954,1.4993,2.3933;2.2642,1.7968,-1.9359;1.4263,1.9991,-1.4835;2.8794,1.5967,-1.2002;-2.9389,1.725,.0217;-3.1129,.8663,-.3783;-2.0146,1.9121,-.2363;3.8437,1.2289,.2773;3.2299,.5777,.6742;3.6868,2.0331,.783; 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 1060.0471971235 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 2.008e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.096 sec Total time needed 1.129 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.092,-1.8215,-.2704;-1.3454,-1.8581,1.1224;-.8473,-3.1328,-.7143;-2.263,-1.3623,-.9131;.0334,-.946,-.4926;.4354,-.9675,-1.3899;1.7376,.2451,-2.567;-1.8034,-.1657,2.1966;1.0442,1.0961,2.0394;-.2003,1.9069,-.4913;.0838,2.0562,.4375;1.9271,-.4135,1.3446;2.0814,-1.1796,1.906;-.1853,.9328,-.5587;1.2552,-.6913,.6787;-2.0439,.7252,2.4779;-2.4358,1.1174,1.6719;1.3491,-.614,-2.8528;.6788,-.3675,-3.4976;.4845,1.8782,2.1917;-.3954,1.4993,2.3933;2.2642,1.7968,-1.9359;1.4263,1.9991,-1.4835;2.8794,1.5967,-1.2002;-2.9389,1.725,.0217;-3.1129,.8663,-.3783;-2.0146,1.9121,-.2363;3.8437,1.2289,.2773;3.2299,.5777,.6742;3.6868,2.0331,.783; 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 2114 GEPOL Volume 1375.2230 GEPOL Surface-area 1002.7006 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.15312461 1060.04719712 -2070.20032174 -3529.30123939 1459.10091766 -0.12624166 -2014.08346081 1003.93033620 2.00619843 60.999995439677 60.999995439677 121.999990879355 -64.220879798643 -5.527265724290 -69.748145522933 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 -681.2475 -681.0903 -681.0508 -530.2869 -530.1064 -530.0504 -530.0397 -529.9924 -529.9321 -529.7638 -529.7374 -529.6454 -191.4919 -35.0792 -33.8200 -33.7052 -30.4386 -30.2610 -30.1081 -29.9621 -29.9095 -29.8207 -29.4902 -29.4421 -29.1678 -16.9461 -16.1933 -15.8480 -15.8213 -15.7978 -15.6884 -15.6490 -15.5563 -15.4700 -15.4387 -14.7055 -14.5846 -13.1809 -12.9496 -12.6663 -12.6195 -12.5310 -12.3223 -12.3184 -12.2642 -12.0977 -11.9846 -11.6877 -11.5220 -11.4750 -11.0483 -10.5338 -10.1592 -10.0048 -9.9162 -9.8760 -9.8601 -9.8517 -9.7139 -9.6483 -9.5699 2.8408 3.9843 4.2970 4.8428 5.5103 5.6497 6.3275 6.5613 7.3088 7.5705 7.8341 8.1884 8.4093 8.8085 8.9765 9.0900 9.1833 9.4568 9.5385 9.5916 11.5357 13.0824 13.6118 14.2403 15.3781 22.3159 22.6189 23.3102 23.4412 23.5461 24.0747 24.2888 24.5849 24.8497 25.3892 25.6499 25.8689 26.2275 26.2917 26.6942 26.8599 27.1587 27.3973 27.7654 28.0611 28.2359 28.6206 28.9366 28.9781 29.7765 30.1101 30.2849 30.5220 30.8814 31.3093 31.6814 31.7554 31.8379 31.9223 32.1264 32.5206 32.9162 33.0511 33.1438 33.3485 33.5548 33.8158 33.9397 34.3479 34.5724 35.1257 35.4747 35.5329 36.2626 36.4623 36.8133 37.4990 37.8930 38.3785 39.1728 39.6167 40.3673 40.4045 41.0007 41.8641 43.4137 45.1565 46.6139 46.9369 47.4335 47.8947 48.1055 48.1327 48.2222 48.3156 48.3867 48.4805 48.5406 48.6444 48.6864 48.8002 48.8322 48.8743 49.0272 49.0557 49.1137 49.1703 49.3109 49.4098 49.5018 49.5554 49.6632 49.8179 49.9686 50.4332 50.7078 51.4674 51.8839 52.0445 52.6405 53.3997 53.5442 54.1926 54.4684 55.1951 55.6688 56.1327 56.6769 57.4247 63.6852 66.2125 66.8030 67.5234 67.9455 68.5349 68.6672 69.0475 69.3489 69.7320 70.0962 70.7808 71.9321 73.5267 73.8575 74.2001 74.4745 74.6326 74.6932 75.0839 75.4044 76.5963 85.1963 87.3632 89.1665 89.4636 271.2440 688.2847 689.2701 690.9196 693.6015 693.8010 694.6352 695.6856 696.4326 697.2753 890.4645 891.0479 898.8518 -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 0.676931 -0.425797 -0.418561 -0.424504 -0.800123 0.479140 0.455911 0.453462 0.448054 -0.922650 0.449665 -0.904215 0.469387 0.459939 0.486033 -0.927443 0.447282 -0.915985 0.457207 -0.944675 0.445035 -0.942787 0.445915 0.447650 -0.911682 0.453437 0.454690 -0.912448 0.464055 0.457078 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 4.3231 9.4258 9.4186 9.4245 8.8001 0.5209 0.5441 0.5465 0.5519 8.9226 0.5503 8.9042 0.5306 0.5401 0.5140 8.9274 0.5527 8.9160 0.5428 8.9447 0.5550 8.9428 0.5541 0.5523 8.9117 0.5466 0.5453 8.9124 0.5359 0.5429 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 0.6769 -0.4258 -0.4186 -0.4245 -0.8001 0.4791 0.4559 0.4535 0.4481 -0.9226 0.4497 -0.9042 0.4694 0.4599 0.4860 -0.9274 0.4473 -0.9160 0.4572 -0.9447 0.4450 -0.9428 0.4459 0.4477 -0.9117 0.4534 0.4547 -0.9124 0.4641 0.4571 3.6999 0.9712 0.9748 0.9709 1.8514 0.7898 0.8211 0.8048 0.8210 1.6602 0.8272 1.6819 0.7651 0.8091 0.7856 1.6095 0.8271 1.6238 0.7750 1.5930 0.8296 1.5968 0.8226 0.8274 1.6292 0.7909 0.8176 1.6293 0.8079 0.7754 3.6999 0.9712 0.9748 0.9709 1.8514 0.7898 0.8211 0.8048 0.8210 1.6602 0.8272 1.6819 0.7651 0.8091 0.7856 1.6095 0.8271 1.6238 0.7750 1.5930 0.8296 1.5968 0.8226 0.8274 1.6292 0.7909 0.8176 1.6293 0.8079 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8685 0.9419 0.9093 0.9101 0.6202 0.1159 0.1455 0.1584 0.6569 0.1640 0.7351 0.1151 0.7033 0.6679 0.6794 0.1170 0.1348 0.1591 0.7626 0.6283 0.1308 0.6833 0.1444 0.1453 0.7765 0.6849 0.7035 0.6808 0.1481 0.7623 0.6823 0.6750 0.7760 0 1 0 2 0 3 0 4 4 5 4 13 4 14 5 17 6 17 6 21 7 15 8 11 8 19 9 10 9 13 9 22 9 26 10 19 11 12 11 14 11 28 15 16 15 20 16 24 17 18 19 20 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013248264 -1010.058265590279 13.75766 -12.39224 1.36541 19.76514 -19.39907 0.36607 2.18946 -1.93704 0.25242 1.43599 3.65000 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.092,-1.8215,-.2704;-1.3454,-1.8581,1.1224;-.8473,-3.1328,-.7143;-2.263,-1.3623,-.9131;.0334,-.946,-.4926;.4354,-.9675,-1.3899;1.7376,.2451,-2.567;-1.8034,-.1657,2.1966;1.0442,1.0961,2.0394;-.2003,1.9069,-.4913;.0838,2.0562,.4375;1.9271,-.4135,1.3446;2.0814,-1.1796,1.906;-.1853,.9328,-.5587;1.2552,-.6913,.6787;-2.0439,.7252,2.4779;-2.4358,1.1174,1.6719;1.3491,-.614,-2.8528;.6788,-.3675,-3.4976;.4845,1.8782,2.1917;-.3954,1.4993,2.3933;2.2642,1.7968,-1.9359;1.4263,1.9991,-1.4835;2.8794,1.5967,-1.2002;-2.9389,1.725,.0217;-3.1129,.8663,-.3783;-2.0146,1.9121,-.2363;3.8437,1.2289,.2773;3.2299,.5777,.6742;3.6868,2.0331,.783; 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 1060.0471971235 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 2.008e-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 0.020 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:-1.092,-1.8215,-.2704;-1.3454,-1.8581,1.1224;-.8473,-3.1328,-.7143;-2.263,-1.3623,-.9131;.0334,-.946,-.4926;.4354,-.9675,-1.3899;1.7376,.2451,-2.567;-1.8034,-.1657,2.1966;1.0442,1.0961,2.0394;-.2003,1.9069,-.4913;.0838,2.0562,.4375;1.9271,-.4135,1.3446;2.0814,-1.1796,1.906;-.1853,.9328,-.5587;1.2552,-.6913,.6787;-2.0439,.7252,2.4779;-2.4358,1.1174,1.6719;1.3491,-.614,-2.8528;.6788,-.3675,-3.4976;.4845,1.8782,2.1917;-.3954,1.4993,2.3933;2.2642,1.7968,-1.9359;1.4263,1.9991,-1.4835;2.8794,1.5967,-1.2002;-2.9389,1.725,.0217;-3.1129,.8663,-.3783;-2.0146,1.9121,-.2363;3.8437,1.2289,.2773;3.2299,.5777,.6742;3.6868,2.0331,.783; 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 2114 GEPOL Volume 1375.2230 GEPOL Surface-area 1002.7006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15309245 1060.04719712 -2070.20028957 -3529.30101046 1459.10072089 -0.12623191 -2014.08307863 1003.92998618 2.00619875 60.999995422092 60.999995422092 121.999990844184 -64.220988874483 -5.527266893365 -69.748255767848 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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