Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7256,-1.9008,-.5899;-2.0037,-1.6857,-1.0913;-.628,-1.3408,.6961;-.4355,-3.2572,-.5235;.2539,-1.2634,-1.5189;1.2462,-1.428,-1.281;.1247,-.2271,-1.7282;.8052,1.0131,2.6308;-3.0798,.8532,-1.6512;2.4359,.2763,1.5667;-.0071,1.1329,-2.043;-.9347,1.383,-1.8469;2.6767,-1.6218,-.9202;2.721,-2.439,-.4097;.5493,1.6458,-1.4083;2.8746,-.9008,-.273;-2.6218,1.6587,-1.3774;-3.108,2.3799,-1.7938;1.2657,.1488,2.757;.674,-.4894,2.3441;3.0199,.4206,.7754;3.9005,.6036,1.1197;1.5043,2.4424,-.2396;2.1498,1.7767,.0856;2.0297,3.176,-.5757;-2.3415,1.3119,1.388;-2.4803,1.5192,.4457;-2.0153,.4067,1.3751;.0132,2.502,2.1848;-.8531,2.142,1.8997;.4998,2.6389,1.3534; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1083.6191176648 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.941e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7256,-1.9008,-.5899;-2.0037,-1.6857,-1.0913;-.628,-1.3408,.6961;-.4355,-3.2572,-.5235;.2539,-1.2634,-1.5189;1.2462,-1.428,-1.281;.1247,-.2271,-1.7282;.8052,1.0131,2.6308;-3.0798,.8532,-1.6512;2.4359,.2763,1.5667;-.0071,1.1329,-2.043;-.9347,1.383,-1.8469;2.6767,-1.6218,-.9202;2.721,-2.439,-.4097;.5493,1.6458,-1.4083;2.8746,-.9008,-.273;-2.6218,1.6587,-1.3774;-3.108,2.3799,-1.7938;1.2657,.1488,2.757;.674,-.4894,2.3441;3.0199,.4206,.7754;3.9005,.6036,1.1197;1.5043,2.4424,-.2396;2.1498,1.7767,.0856;2.0297,3.176,-.5757;-2.3415,1.3119,1.388;-2.4803,1.5192,.4457;-2.0153,.4067,1.3751;.0132,2.502,2.1848;-.8531,2.142,1.8997;.4998,2.6389,1.3534; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2196 GEPOL Volume 1376.7037 GEPOL Surface-area 1008.9746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60891636 1083.61911766 -2094.22803403 -3559.84475587 1465.61672184 -0.09063721 -2014.91671568 1004.30779932 2.00627409 60.999924576208 60.999924576208 121.999849152416 -64.262327070073 -5.532103216645 -69.794430286718 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7186 -681.5664 -681.5326 -530.9632 -530.9577 -530.5617 -530.5406 -530.5094 -530.3656 -530.1391 -530.1342 -529.8030 -192.1938 -35.6335 -34.3197 -34.3052 -31.3307 -30.8949 -30.7273 -30.5460 -30.2359 -30.1661 -29.9667 -29.9371 -29.5129 -17.6256 -17.2105 -16.5848 -16.5258 -16.3274 -16.2471 -16.1086 -16.0671 -15.9090 -15.7719 -15.6158 -15.2497 -14.9721 -13.6687 -13.3631 -13.2040 -12.9881 -12.8889 -12.7213 -12.4842 -12.3265 -12.1928 -12.1045 -12.0568 -11.8492 -11.5823 -11.4916 -11.3018 -10.6688 -10.4182 -10.3815 -10.3090 -10.2163 -10.0517 -9.9895 -9.7477 2.6401 3.4084 4.1968 4.2682 4.9494 5.6955 5.9363 6.1558 6.1978 6.9366 7.5612 7.7680 8.0277 8.2947 8.4425 8.8656 9.1737 9.2923 9.7263 9.8306 10.3248 10.6939 11.6597 12.8074 13.9658 14.9351 21.6095 22.5069 22.7833 22.8849 23.0652 23.5106 23.7087 23.8618 24.0849 24.7575 24.9047 25.4481 25.5606 25.9365 26.0815 26.4590 26.7418 26.9081 27.0596 27.4757 27.8469 28.4004 28.7472 28.8510 29.4976 29.6305 30.1893 30.3936 30.5299 30.7637 30.8854 31.1965 31.2689 31.6983 31.8689 32.1059 32.2782 32.3345 32.5469 32.7331 32.9828 33.1486 33.3192 33.7281 34.0172 34.2672 34.5719 34.9123 35.0715 36.0957 36.1506 36.4400 36.9917 37.1746 37.5699 37.7199 38.7293 39.6288 40.9251 41.1754 41.8989 42.2463 45.2009 46.1420 46.4121 47.1235 47.5316 47.5605 47.7663 47.9285 48.0214 48.0322 48.0631 48.1493 48.1920 48.2535 48.3448 48.3717 48.4278 48.4847 48.5673 48.6100 48.7123 48.8329 49.0245 49.0582 49.1234 49.2860 49.6185 50.0470 50.1515 51.6399 51.7616 52.0461 52.4710 52.7327 52.9448 53.4556 53.8320 54.1786 54.5826 54.8869 55.5167 56.7455 60.7815 64.7842 66.8567 67.0010 67.5544 68.1564 68.4815 69.0999 69.7214 69.8075 70.0391 70.4850 71.7693 72.5272 73.4710 74.1994 74.5159 74.6444 74.9456 75.3267 75.8178 77.2868 80.9894 82.7401 87.8756 88.9465 89.0381 270.3722 687.2585 687.9765 691.1185 693.0528 693.7049 695.1891 696.4612 696.5773 699.0153 890.3034 891.2807 899.1122 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.703290 -0.397753 -0.405676 -0.395472 -0.820059 0.524887 0.528834 0.455676 0.483190 0.477242 -0.940814 0.476105 -0.903735 0.475070 0.476349 0.481583 -0.848183 0.487191 -0.918099 0.453268 -0.895123 0.476624 -0.889324 0.477199 0.474633 -0.912405 0.462640 0.455281 -0.944121 0.451775 0.449925 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2967 9.3978 9.4057 9.3955 8.8201 0.4751 0.4712 0.5443 0.5168 0.5228 8.9408 0.5239 8.9037 0.5249 0.5237 0.5184 8.8482 0.5128 8.9181 0.5467 8.8951 0.5234 8.8893 0.5228 0.5254 8.9124 0.5374 0.5447 8.9441 0.5482 0.5501 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7033 -0.3978 -0.4057 -0.3955 -0.8201 0.5249 0.5288 0.4557 0.4832 0.4772 -0.9408 0.4761 -0.9037 0.4751 0.4763 0.4816 -0.8482 0.4872 -0.9181 0.4533 -0.8951 0.4766 -0.8893 0.4772 0.4746 -0.9124 0.4626 0.4553 -0.9441 0.4518 0.4499 3.6642 0.9992 1.0019 1.0012 1.8091 0.7447 0.7365 0.8226 0.7533 0.7965 1.6312 0.7951 1.6695 0.7602 0.7990 0.7912 1.7580 0.7478 1.6286 0.7942 1.7049 0.7582 1.7059 0.7920 0.7601 1.6308 0.8055 0.7916 1.5981 0.8224 0.8173 3.6642 0.9992 1.0019 1.0012 1.8091 0.7447 0.7365 0.8226 0.7533 0.7965 1.6312 0.7951 1.6695 0.7602 0.7990 0.7912 1.7580 0.7478 1.6286 0.7942 1.7049 0.7582 1.7059 0.7920 0.7601 1.6308 0.8055 0.7916 1.5981 0.8224 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9564 0.8935 0.9685 0.7799 0.5091 0.4628 0.2297 0.2683 0.6519 0.1712 0.7436 0.1826 0.6114 0.6617 0.6404 0.1309 0.7581 0.6358 0.1561 0.1527 0.7461 0.1140 0.7549 0.7562 0.1432 0.6443 0.7583 0.1110 0.6922 0.7544 0.1471 0.6761 0.7055 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 16 26 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013139901 -1010.515208350390 10.42002 -8.71126 1.70876 21.84523 -19.05822 2.78701 3.39443 -4.84400 -1.44956 3.57610 9.08972 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7279,-1.9006,-.5876;-2.005,-1.6839,-1.0896;-.6304,-1.341,.6988;-.4398,-3.2571,-.5226;.2526,-1.2644,-1.517;1.2445,-1.4277,-1.2785;.1228,-.2287,-1.7274;.8007,1.0101,2.6279;-3.0897,.8576,-1.6571;2.4367,.2811,1.5684;-.0073,1.1326,-2.0411;-.9353,1.3852,-1.8494;2.6779,-1.6191,-.9184;2.7267,-2.4381,-.4124;.5476,1.6464,-1.4059;2.8736,-.9002,-.2686;-2.6223,1.6538,-1.379;-3.0994,2.3833,-1.7903;1.2643,.1479,2.7534;.6721,-.4936,2.3464;3.0193,.4226,.7757;3.9,.6082,1.1181;1.5068,2.4437,-.2409;2.1519,1.7772,.084;2.0324,3.1772,-.5767;-2.3401,1.308,1.3867;-2.4784,1.5171,.445;-2.0067,.4048,1.3731;.0152,2.5008,2.1832;-.8515,2.1382,1.9026;.4988,2.6363,1.3502; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1083.8443963622 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.943e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7279,-1.9006,-.5876;-2.005,-1.6839,-1.0896;-.6304,-1.341,.6988;-.4398,-3.2571,-.5226;.2526,-1.2644,-1.517;1.2445,-1.4277,-1.2785;.1228,-.2287,-1.7274;.8007,1.0101,2.6279;-3.0897,.8576,-1.6571;2.4367,.2811,1.5684;-.0073,1.1326,-2.0411;-.9353,1.3852,-1.8494;2.6779,-1.6191,-.9184;2.7267,-2.4381,-.4124;.5476,1.6464,-1.4059;2.8736,-.9002,-.2686;-2.6223,1.6538,-1.379;-3.0994,2.3833,-1.7903;1.2643,.1479,2.7534;.6721,-.4936,2.3464;3.0193,.4226,.7757;3.9,.6082,1.1181;1.5068,2.4437,-.2409;2.1519,1.7772,.084;2.0324,3.1772,-.5767;-2.3401,1.308,1.3867;-2.4784,1.5171,.445;-2.0067,.4048,1.3731;.0152,2.5008,2.1832;-.8515,2.1382,1.9026;.4988,2.6363,1.3502; 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 2197 GEPOL Volume 1376.5655 GEPOL Surface-area 1008.8414 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60896688 1083.84439636 -2094.45336324 -3560.30916300 1465.85579976 -0.09054053 -2014.92546662 1004.31649974 2.00626542 60.999922805379 60.999922805379 121.999845610758 -64.263565163321 -5.532235502548 -69.795800665869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-16.1140 -16.0701 -15.9143 -15.7732 -15.6191 -15.2536 -14.9749 -13.6701 -13.3622 -13.2064 -12.9907 -12.8904 -12.7220 -12.4805 -12.3247 -12.1910 -12.1044 -12.0564 -11.8470 -11.5817 -11.4936 -11.3056 -10.6695 -10.4173 -10.3815 -10.3083 -10.2144 -10.0526 -9.9874 -9.7500 2.6452 3.4173 4.1965 4.2727 4.9520 5.7069 5.9433 6.1599 6.2006 6.9392 7.5569 7.7691 8.0246 8.2980 8.4459 8.8713 9.1817 9.2988 9.7282 9.8379 10.3199 10.6893 11.6491 12.8102 13.9647 14.9379 21.6204 22.5133 22.7833 22.8836 23.0718 23.5106 23.7124 23.8593 24.0880 24.7471 24.9077 25.4506 25.5604 25.9372 26.0925 26.4581 26.7457 26.9182 27.0587 27.4816 27.8476 28.3985 28.7381 28.8490 29.5043 29.6440 30.2021 30.4017 30.5317 30.7648 30.8969 31.2064 31.2688 31.6974 31.8601 32.1062 32.2735 32.3350 32.5577 32.7314 32.9874 33.1288 33.3151 33.7290 34.0236 34.2648 34.5743 34.9092 35.0654 36.0880 36.1501 36.4411 36.9760 37.1793 37.5602 37.7191 38.7345 39.6226 40.9557 41.1768 41.9144 42.2479 45.1931 46.1397 46.4206 47.1322 47.5404 47.5663 47.7633 47.9304 48.0164 48.0288 48.0676 48.1524 48.1907 48.2548 48.3491 48.3728 48.4259 48.4828 48.5649 48.6049 48.7121 48.8354 49.0254 49.0584 49.1289 49.2898 49.6244 50.0468 50.1553 51.6482 51.7642 52.0415 52.4684 52.7338 52.9497 53.4484 53.8304 54.1771 54.5830 54.8886 55.5237 56.7294 60.7691 64.8274 66.8538 67.0084 67.5511 68.1643 68.5115 69.1261 69.7383 69.8154 70.0370 70.4898 71.7889 72.5672 73.4816 74.2058 74.5218 74.6764 74.9751 75.3352 75.8129 77.2568 80.9725 82.7267 87.8817 88.9552 89.0371 270.3709 687.2700 687.9821 691.1253 693.0546 693.7219 695.1929 696.4736 696.5659 698.9988 890.2975 891.2869 899.1133 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.703202 -0.397416 -0.405726 -0.395092 -0.819979 0.524850 0.528896 0.455797 0.483176 0.477497 -0.941006 0.476182 -0.903955 0.474880 0.476304 0.481557 -0.848061 0.487090 -0.918241 0.453342 -0.895247 0.476623 -0.889511 0.477277 0.474592 -0.912675 0.462622 0.455295 -0.943994 0.451789 0.449931 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2968 9.3974 9.4057 9.3951 8.8200 0.4751 0.4711 0.5442 0.5168 0.5225 8.9410 0.5238 8.9040 0.5251 0.5237 0.5184 8.8481 0.5129 8.9182 0.5467 8.8952 0.5234 8.8895 0.5227 0.5254 8.9127 0.5374 0.5447 8.9440 0.5482 0.5501 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7032 -0.3974 -0.4057 -0.3951 -0.8200 0.5249 0.5289 0.4558 0.4832 0.4775 -0.9410 0.4762 -0.9040 0.4749 0.4763 0.4816 -0.8481 0.4871 -0.9182 0.4533 -0.8952 0.4766 -0.8895 0.4773 0.4746 -0.9127 0.4626 0.4553 -0.9440 0.4518 0.4499 3.6643 0.9995 1.0021 1.0016 1.8093 0.7449 0.7365 0.8224 0.7532 0.7962 1.6309 0.7950 1.6690 0.7603 0.7991 0.7913 1.7581 0.7478 1.6284 0.7942 1.7049 0.7582 1.7056 0.7919 0.7601 1.6304 0.8055 0.7919 1.5983 0.8224 0.8173 3.6643 0.9995 1.0021 1.0016 1.8093 0.7449 0.7365 0.8224 0.7532 0.7962 1.6309 0.7950 1.6690 0.7603 0.7991 0.7913 1.7581 0.7478 1.6284 0.7942 1.7049 0.7582 1.7056 0.7919 0.7601 1.6304 0.8055 0.7919 1.5983 0.8224 0.8173 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9570 0.8929 0.9691 0.7794 0.5096 0.4631 0.2293 0.2680 0.6515 0.1715 0.7438 0.1827 0.6110 0.6617 0.6405 0.1309 0.7583 0.6357 0.1561 0.1528 0.7462 0.1138 0.7548 0.7562 0.1435 0.6440 0.7583 0.1111 0.6924 0.7538 0.1470 0.6762 0.7055 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 16 26 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013143842 -1010.515210537181 10.44336 -8.73340 1.70996 21.85098 -19.05379 2.79719 3.38019 -4.82673 -1.44654 3.58340 9.10828 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7279,-1.9006,-.5876;-2.005,-1.6839,-1.0896;-.6304,-1.341,.6988;-.4398,-3.2571,-.5226;.2526,-1.2644,-1.517;1.2445,-1.4277,-1.2785;.1228,-.2287,-1.7274;.8007,1.0101,2.6279;-3.0897,.8576,-1.6571;2.4367,.2811,1.5684;-.0073,1.1326,-2.0411;-.9353,1.3852,-1.8494;2.6779,-1.6191,-.9184;2.7267,-2.4381,-.4124;.5476,1.6464,-1.4059;2.8736,-.9002,-.2686;-2.6223,1.6538,-1.379;-3.0994,2.3833,-1.7903;1.2643,.1479,2.7534;.6721,-.4936,2.3464;3.0193,.4226,.7757;3.9,.6082,1.1181;1.5068,2.4437,-.2409;2.1519,1.7772,.084;2.0324,3.1772,-.5767;-2.3401,1.308,1.3867;-2.4784,1.5171,.445;-2.0067,.4048,1.3731;.0152,2.5008,2.1832;-.8515,2.1382,1.9026;.4988,2.6363,1.3502; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1083.8443963622 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.943e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7279,-1.9006,-.5876;-2.005,-1.6839,-1.0896;-.6304,-1.341,.6988;-.4398,-3.2571,-.5226;.2526,-1.2644,-1.517;1.2445,-1.4277,-1.2785;.1228,-.2287,-1.7274;.8007,1.0101,2.6279;-3.0897,.8576,-1.6571;2.4367,.2811,1.5684;-.0073,1.1326,-2.0411;-.9353,1.3852,-1.8494;2.6779,-1.6191,-.9184;2.7267,-2.4381,-.4124;.5476,1.6464,-1.4059;2.8736,-.9002,-.2686;-2.6223,1.6538,-1.379;-3.0994,2.3833,-1.7903;1.2643,.1479,2.7534;.6721,-.4936,2.3464;3.0193,.4226,.7757;3.9,.6082,1.1181;1.5068,2.4437,-.2409;2.1519,1.7772,.084;2.0324,3.1772,-.5767;-2.3401,1.308,1.3867;-2.4784,1.5171,.445;-2.0067,.4048,1.3731;.0152,2.5008,2.1832;-.8515,2.1382,1.9026;.4988,2.6363,1.3502; 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 2197 GEPOL Volume 1376.5655 GEPOL Surface-area 1008.8414 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60893649 1083.84439636 -2094.45333285 -3560.30763010 1465.85429725 -0.09054079 -2014.92345010 1004.31451361 2.00626738 60.999922807739 60.999922807739 121.999845615478 -64.263510311088 -5.532233847766 -69.795744158854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7231 -681.5666 -681.5350 -530.9688 -530.9405 -530.5504 -530.5399 -530.5057 -530.3620 -530.1351 -530.1326 -529.8050 -192.1966 -35.6380 -34.3237 -34.3093 -31.3318 -30.9023 -30.7294 -30.5431 -30.2356 -30.1638 -29.9657 -29.9363 -29.5139 -17.6289 -17.2127 -16.5825 -16.5275 -16.3301 -16.2547 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47.7656 47.9306 48.0185 48.0295 48.0679 48.1526 48.1908 48.2551 48.3495 48.3731 48.4262 48.4831 48.5652 48.6052 48.7122 48.8356 49.0254 49.0587 49.1293 49.2901 49.6248 50.0470 50.1556 51.6485 51.7646 52.0420 52.4686 52.7343 52.9502 53.4486 53.8307 54.1775 54.5835 54.8890 55.5239 56.7296 60.7691 64.8299 66.8537 67.0084 67.5513 68.1647 68.5119 69.1264 69.7385 69.8155 70.0370 70.4900 71.7894 72.5697 73.4819 74.2061 74.5223 74.6767 74.9754 75.3353 75.8132 77.2570 80.9725 82.7267 87.8817 88.9551 89.0370 270.3708 687.2726 687.9849 691.1257 693.0561 693.7230 695.1933 696.4744 696.5665 699.0000 890.2984 891.2869 899.1138 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.703184 -0.397414 -0.405708 -0.395081 -0.819929 0.524826 0.528884 0.455795 0.483148 0.477499 -0.941022 0.476169 -0.903961 0.474885 0.476295 0.481546 -0.847932 0.487038 -0.918235 0.453338 -0.895239 0.476619 -0.889517 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