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:-.0771,-2.0183,-.0057;.6889,-3.1727,.0117;-1.431,-2.3143,.0691;.2765,-1.2058,1.0971;.1789,-1.3017,-1.2822;-.3257,-.3727,-1.4408;1.167,-1.2412,-1.5822;-1.2508,-.0504,1.8974;3.2903,.9554,-.0932;-.5002,2.9371,.536;2.5646,-1.2168,-2.0609;3.0794,-.5016,-1.5967;-1.0144,.8114,-1.6715;-1.9023,.6897,-1.2524;2.9657,-2.0452,-1.7764;-.5739,1.5259,-1.1541;3.9033,.6925,-.822;3.8999,1.4394,-1.4284;-2.0655,.4372,2.0719;-2.4783,-.0035,2.8194;.1833,2.6991,-.1413;.4134,3.5199,-.5894;-1.701,3.1443,1.7019;-1.8458,2.2118,1.9556;-2.4786,3.3685,1.1814;-3.3583,.3988,-.3918;-2.9886,.3842,.5126;-3.5497,-.5246,-.5859;2.1707,1.3236,1.1316;1.4932,1.8709,.6805;1.7259,.483,1.2821; 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 1072.1250673180 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 1.878e-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 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.0771,-2.0183,-.0057;.6889,-3.1727,.0117;-1.431,-2.3143,.0691;.2765,-1.2058,1.0971;.1789,-1.3017,-1.2822;-.3257,-.3727,-1.4408;1.167,-1.2412,-1.5822;-1.2508,-.0504,1.8974;3.2903,.9554,-.0932;-.5002,2.9371,.536;2.5646,-1.2168,-2.0609;3.0794,-.5016,-1.5967;-1.0144,.8114,-1.6715;-1.9023,.6897,-1.2524;2.9657,-2.0452,-1.7764;-.5739,1.5259,-1.1541;3.9033,.6925,-.822;3.8999,1.4394,-1.4284;-2.0655,.4372,2.0719;-2.4783,-.0035,2.8194;.1833,2.6991,-.1413;.4134,3.5199,-.5894;-1.701,3.1443,1.7019;-1.8458,2.2118,1.9556;-2.4786,3.3685,1.1814;-3.3583,.3988,-.3918;-2.9886,.3842,.5126;-3.5497,-.5246,-.5859;2.1707,1.3236,1.1316;1.4932,1.8709,.6805;1.7259,.483,1.2821; 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 2178 GEPOL Volume 1382.3276 GEPOL Surface-area 1025.5637 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60524329 1072.12506732 -2082.73031061 -3536.66004956 1453.92973895 -0.08593842 -2014.95304787 1004.34780458 2.00623035 61.000020064894 61.000020064894 122.000040129788 -64.268708494052 -5.531904467209 -69.800612961261 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 -681.8408 -681.5935 -681.5753 -530.8924 -530.8421 -530.4992 -530.4250 -530.3103 -530.2881 -530.2609 -530.1143 -530.1070 -192.2209 -35.6917 -34.3935 -34.3481 -31.2618 -30.8652 -30.6102 -30.5213 -30.3086 -30.1304 -29.9818 -29.8719 -29.6795 -17.6543 -17.2870 -16.5767 -16.3001 -16.2037 -16.1673 -16.1319 -16.0549 -15.9641 -15.9521 -15.7948 -15.3205 -15.0096 -13.5528 -13.3904 -13.1866 -13.0720 -12.9191 -12.8675 -12.4926 -12.2999 -12.1956 -12.0997 -12.0075 -11.8195 -11.5894 -11.5567 -11.2340 -10.5866 -10.3834 -10.3533 -10.2105 -10.1377 -10.1055 -10.0413 -9.9458 2.6364 3.6436 4.2363 4.5169 4.8348 5.0360 5.3556 6.3094 6.5209 6.9947 7.5541 7.7073 7.9738 8.3105 8.3635 8.5555 9.0869 9.4273 9.6826 9.9971 10.5900 10.8530 11.8812 12.8800 14.1621 14.9823 21.3867 22.3342 22.4024 22.8225 23.1706 23.4245 23.6798 23.8702 24.1394 24.7774 24.9316 25.0403 25.3905 26.1164 26.1825 26.3186 26.5156 26.8286 27.2809 27.6023 27.7567 27.8513 28.1568 28.7017 28.9935 29.7830 29.9292 30.2754 30.3902 30.7937 31.0261 31.2388 31.6446 31.6837 31.8767 31.9975 32.2918 32.4379 32.6030 32.8381 33.0114 33.1504 33.3640 33.5594 33.7722 34.0849 34.3056 34.8912 35.0591 35.0695 35.4563 36.3626 36.5612 37.2853 37.3711 37.6396 38.0771 39.6088 40.9771 41.5792 41.9771 42.5708 45.0949 46.0706 46.4389 47.1297 47.4779 47.7543 47.8964 47.9609 48.0263 48.1009 48.1554 48.1971 48.2687 48.3231 48.3517 48.4026 48.4942 48.5520 48.6361 48.7141 48.7333 48.7618 48.8933 48.9925 49.1530 49.2543 49.4984 49.6436 50.2608 50.9806 51.4068 51.7751 52.2020 52.7503 53.0067 53.3996 53.6028 53.8795 54.0756 54.8858 55.5677 56.8634 61.0202 66.3288 66.8009 66.9676 67.8132 68.3283 68.5177 68.6503 69.0581 69.3803 69.8379 70.1025 71.8064 72.6537 73.6391 74.2102 74.9965 75.2260 75.4004 75.9316 76.0820 77.8307 81.2648 83.0523 88.1395 88.9089 89.1340 270.3924 687.6141 688.3076 691.0169 692.5074 694.1633 694.9121 696.1164 696.9259 699.1900 890.1358 891.3795 899.2028 -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 0.706276 -0.391375 -0.395758 -0.413058 -0.821707 0.529327 0.527415 0.481294 0.465363 0.476309 -0.912740 0.475632 -0.944403 0.468635 0.471704 0.474522 -0.915048 0.461338 -0.867635 0.483664 -0.893913 0.474931 -0.902470 0.471676 0.464429 -0.903655 0.466850 0.462965 -0.920485 0.465741 0.454175 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 4.2937 9.3914 9.3958 9.4131 8.8217 0.4707 0.4726 0.5187 0.5346 0.5237 8.9127 0.5244 8.9444 0.5314 0.5283 0.5255 8.9150 0.5387 8.8676 0.5163 8.8939 0.5251 8.9025 0.5283 0.5356 8.9037 0.5331 0.5370 8.9205 0.5343 0.5458 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 0.7063 -0.3914 -0.3958 -0.4131 -0.8217 0.5293 0.5274 0.4813 0.4654 0.4763 -0.9127 0.4756 -0.9444 0.4686 0.4717 0.4745 -0.9150 0.4613 -0.8676 0.4837 -0.8939 0.4749 -0.9025 0.4717 0.4644 -0.9037 0.4669 0.4630 -0.9205 0.4657 0.4542 3.6590 1.0076 1.0023 0.9979 1.8038 0.7357 0.7419 0.7749 0.8105 0.7975 1.6530 0.8022 1.6258 0.8089 0.7633 0.8004 1.6340 0.7712 1.7313 0.7517 1.7059 0.7594 1.6523 0.7960 0.7688 1.6493 0.8022 0.7731 1.6263 0.8063 0.7950 3.6590 1.0076 1.0023 0.9979 1.8038 0.7357 0.7419 0.7749 0.8105 0.7975 1.6530 0.8022 1.6258 0.8089 0.7633 0.8004 1.6340 0.7712 1.7313 0.7517 1.7059 0.7594 1.6523 0.7960 0.7688 1.6493 0.8022 0.7731 1.6263 0.8063 0.7950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9738 0.9604 0.8542 0.7908 0.4532 0.5026 0.2762 0.2320 0.7051 0.6431 0.1672 0.6192 0.1754 0.6137 0.7603 0.1870 0.6379 0.6460 0.1696 0.1511 0.7721 0.7506 0.1180 0.1204 0.7574 0.1371 0.6779 0.7696 0.6778 0.7677 0.6688 0.7509 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012899537 -1010.513728383140 0.38564 -1.63368 -1.24804 22.88506 -20.06716 2.81791 -1.60168 2.17180 0.57012 3.13420 7.96651 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:-.0771,-2.0173,-.0062;.6888,-3.1722,.0122;-1.4311,-2.3139,.0678;.2757,-1.2047,1.0967;.1802,-1.3012,-1.2826;-.3252,-.3723,-1.4419;1.1686,-1.2413,-1.5827;-1.2511,-.0537,1.8971;3.2915,.9537,-.0908;-.5008,2.9363,.5349;2.5653,-1.216,-2.0616;3.08,-.5028,-1.5939;-1.0145,.8102,-1.6732;-1.9022,.6888,-1.2533;2.967,-2.0457,-1.7804;-.5747,1.525,-1.1554;3.9032,.6921,-.8211;3.8996,1.4411,-1.4255;-2.0646,.4361,2.0718;-2.4757,-.0026,2.8237;.1821,2.6977,-.1425;.4124,3.5183,-.5907;-1.6995,3.1454,1.7017;-1.8484,2.2126,1.9523;-2.4787,3.3763,1.1852;-3.3585,.3986,-.3904;-2.9889,.3832,.514;-3.5508,-.5246,-.5844;2.1695,1.3233,1.1327;1.494,1.8714,.6798;1.724,.4823,1.2803; 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 1072.1343560511 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 1.877e-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 0.010 sec Total time needed 0.026 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:-.0771,-2.0173,-.0062;.6888,-3.1722,.0122;-1.4311,-2.3139,.0678;.2757,-1.2047,1.0967;.1802,-1.3012,-1.2826;-.3252,-.3723,-1.4419;1.1686,-1.2413,-1.5827;-1.2511,-.0537,1.8971;3.2915,.9537,-.0908;-.5008,2.9363,.5349;2.5653,-1.216,-2.0616;3.08,-.5028,-1.5939;-1.0145,.8102,-1.6732;-1.9022,.6888,-1.2533;2.967,-2.0457,-1.7804;-.5747,1.525,-1.1554;3.9032,.6921,-.8211;3.8996,1.4411,-1.4255;-2.0646,.4361,2.0718;-2.4757,-.0026,2.8237;.1821,2.6977,-.1425;.4124,3.5183,-.5907;-1.6995,3.1454,1.7017;-1.8484,2.2126,1.9523;-2.4787,3.3763,1.1852;-3.3585,.3986,-.3904;-2.9889,.3832,.514;-3.5508,-.5246,-.5844;2.1695,1.3233,1.1327;1.494,1.8714,.6798;1.724,.4823,1.2803; 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 2177 GEPOL Volume 1382.4503 GEPOL Surface-area 1025.5685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60524753 1072.13435605 -2082.73960358 -3536.69469093 1453.95508735 -0.08592715 -2014.94335490 1004.33810737 2.00624007 61.000020813157 61.000020813157 122.000041626315 -64.267653540693 -5.531834721487 -69.799488262180 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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-16.1295 -16.0526 -15.9589 -15.9497 -15.7917 -15.3198 -15.0075 -13.5547 -13.3880 -13.1845 -13.0728 -12.9187 -12.8667 -12.4904 -12.3002 -12.1963 -12.0982 -12.0073 -11.8194 -11.5891 -11.5562 -11.2332 -10.5807 -10.3832 -10.3530 -10.2102 -10.1369 -10.1052 -10.0415 -9.9444 2.6364 3.6416 4.2352 4.5169 4.8290 5.0339 5.3500 6.3098 6.5168 6.9935 7.5534 7.7067 7.9701 8.3117 8.3632 8.5554 9.0862 9.4297 9.6802 9.9946 10.5934 10.8548 11.8852 12.8805 14.1574 14.9805 21.3812 22.3298 22.4026 22.8233 23.1698 23.4294 23.6818 23.8641 24.1356 24.7743 24.9309 25.0405 25.3986 26.1181 26.1818 26.3190 26.5101 26.8264 27.2810 27.6053 27.7577 27.8489 28.1515 28.7020 28.9950 29.7848 29.9309 30.2725 30.3833 30.7947 31.0363 31.2411 31.6470 31.6864 31.8776 31.9999 32.2903 32.4313 32.6019 32.8335 33.0065 33.1453 33.3613 33.5613 33.7670 34.0846 34.3027 34.8878 35.0561 35.0687 35.4538 36.3609 36.5592 37.2857 37.3707 37.6357 38.0774 39.6055 40.9805 41.5758 41.9802 42.5764 45.0896 46.0658 46.4439 47.1310 47.4751 47.7551 47.9036 47.9618 48.0288 48.1021 48.1574 48.2004 48.2670 48.3227 48.3521 48.4030 48.4923 48.5547 48.6383 48.7156 48.7347 48.7630 48.8908 48.9901 49.1543 49.2522 49.4971 49.6514 50.2645 50.9883 51.4113 51.7805 52.2041 52.7517 53.0063 53.3987 53.6068 53.8817 54.0797 54.8833 55.5698 56.8629 61.0268 66.3233 66.7988 66.9521 67.8203 68.3146 68.5173 68.6506 69.0408 69.3860 69.8366 70.1046 71.7956 72.6152 73.6290 74.2104 74.9884 75.2156 75.4202 75.9143 76.0681 77.8478 81.2762 83.0547 88.1335 88.9087 89.1311 270.3894 687.6186 688.3134 691.0121 692.5126 694.1649 694.9166 696.1124 696.9266 699.1947 890.1320 891.3755 899.1971 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 0.706543 -0.391747 -0.395863 -0.413006 -0.821821 0.529375 0.527439 0.481188 0.465360 0.476321 -0.912717 0.475720 -0.944208 0.468619 0.471706 0.474584 -0.914956 0.461384 -0.867661 0.483705 -0.893947 0.474899 -0.902375 0.471616 0.464473 -0.903691 0.466801 0.462901 -0.920474 0.465652 0.454182 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 4.2935 9.3917 9.3959 9.4130 8.8218 0.4706 0.4726 0.5188 0.5346 0.5237 8.9127 0.5243 8.9442 0.5314 0.5283 0.5254 8.9150 0.5386 8.8677 0.5163 8.8939 0.5251 8.9024 0.5284 0.5355 8.9037 0.5332 0.5371 8.9205 0.5343 0.5458 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 0.7065 -0.3917 -0.3959 -0.4130 -0.8218 0.5294 0.5274 0.4812 0.4654 0.4763 -0.9127 0.4757 -0.9442 0.4686 0.4717 0.4746 -0.9150 0.4614 -0.8677 0.4837 -0.8939 0.4749 -0.9024 0.4716 0.4645 -0.9037 0.4668 0.4629 -0.9205 0.4657 0.4542 3.6587 1.0071 1.0022 0.9981 1.8036 0.7356 0.7419 0.7750 0.8104 0.7975 1.6530 0.8020 1.6261 0.8089 0.7632 0.8003 1.6342 0.7712 1.7312 0.7517 1.7058 0.7594 1.6524 0.7960 0.7687 1.6492 0.8022 0.7731 1.6263 0.8064 0.7951 3.6587 1.0071 1.0022 0.9981 1.8036 0.7356 0.7419 0.7750 0.8104 0.7975 1.6530 0.8020 1.6261 0.8089 0.7632 0.8003 1.6342 0.7712 1.7312 0.7517 1.7058 0.7594 1.6524 0.7960 0.7687 1.6492 0.8022 0.7731 1.6263 0.8064 0.7951 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9733 0.9602 0.8539 0.7912 0.4529 0.5022 0.2765 0.2322 0.7050 0.6431 0.1671 0.6191 0.1755 0.6135 0.7603 0.1870 0.6381 0.6459 0.1694 0.1512 0.7720 0.7506 0.1179 0.1205 0.7574 0.1370 0.6780 0.7696 0.6778 0.7678 0.6690 0.7508 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012898163 -1010.513715069094 0.38593 -1.63380 -1.24787 22.88089 -20.05682 2.82406 -1.59470 2.16750 0.57280 3.14016 7.98165 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:-.077,-2.016,-.008;.6888,-3.1719,.0117;-1.4312,-2.3129,.0645;.2746,-1.204,1.0957;.1825,-1.3001,-1.2835;-.3248,-.3715,-1.4442;1.1714,-1.2411,-1.584;-1.2516,-.0557,1.8971;3.289,.9525,-.0892;-.5025,2.9358,.5329;2.5663,-1.2159,-2.063;3.0811,-.5006,-1.5977;-1.0151,.808,-1.676;-1.9022,.687,-1.2546;2.9707,-2.0445,-1.7822;-.5761,1.5233,-1.1578;3.9027,.6894,-.8171;3.9035,1.4397,-1.4202;-2.0637,.4364,2.0735;-2.4721,-.0027,2.8281;.1793,2.6952,-.1448;.4106,3.515,-.5939;-1.6988,3.1495,1.7013;-1.8463,2.2164,1.9513;-2.4802,3.3818,1.1882;-3.3588,.3986,-.3876;-2.9888,.3834,.5168;-3.5516,-.5247,-.5805;2.167,1.3219,1.1346;1.4923,1.8708,.6818;1.721,.4806,1.2803; 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 1072.1159492973 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 1.875e-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:-.077,-2.016,-.008;.6888,-3.1719,.0117;-1.4312,-2.3129,.0645;.2746,-1.204,1.0957;.1825,-1.3001,-1.2835;-.3248,-.3715,-1.4442;1.1714,-1.2411,-1.584;-1.2516,-.0557,1.8971;3.289,.9525,-.0892;-.5025,2.9358,.5329;2.5663,-1.2159,-2.063;3.0811,-.5006,-1.5977;-1.0151,.808,-1.676;-1.9022,.687,-1.2546;2.9707,-2.0445,-1.7822;-.5761,1.5233,-1.1578;3.9027,.6894,-.8171;3.9035,1.4397,-1.4202;-2.0637,.4364,2.0735;-2.4721,-.0027,2.8281;.1793,2.6952,-.1448;.4106,3.515,-.5939;-1.6988,3.1495,1.7013;-1.8463,2.2164,1.9513;-2.4802,3.3818,1.1882;-3.3588,.3986,-.3876;-2.9888,.3834,.5168;-3.5516,-.5247,-.5805;2.167,1.3219,1.1346;1.4923,1.8708,.6818;1.721,.4806,1.2803; 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 2176 GEPOL Volume 1382.7085 GEPOL Surface-area 1025.5488 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60524476 1072.11594930 -2082.72119406 -3536.67398039 1453.95278633 -0.08595544 -2014.93801654 1004.33277178 2.00624541 61.000021277767 61.000021277767 122.000042555533 -64.266871438004 -5.531763688208 -69.798635126212 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 -681.8446 -681.5827 -681.5747 -530.8825 -530.8402 -530.4958 -530.4297 -530.3201 -530.2936 -530.2560 -530.1197 -530.1067 -192.2194 -35.6864 -34.3906 -34.3413 -31.2549 -30.8456 -30.6074 -30.5217 -30.3048 -30.1253 -29.9794 -29.8748 -29.6799 -17.6495 -17.2847 -16.5440 -16.3000 -16.2017 -16.1652 -16.1265 -16.0499 -15.9556 -15.9479 -15.7888 -15.3171 -15.0039 -13.5588 -13.3879 -13.1836 -13.0748 -12.9173 -12.8654 -12.4894 -12.3001 -12.1969 -12.0970 -12.0079 -11.8189 -11.5918 -11.5541 -11.2295 -10.5783 -10.3838 -10.3533 -10.2103 -10.1381 -10.1053 -10.0428 -9.9473 2.6347 3.6403 4.2339 4.5161 4.8236 5.0326 5.3460 6.3100 6.5148 6.9919 7.5521 7.7024 7.9648 8.3128 8.3625 8.5498 9.0844 9.4250 9.6740 9.9894 10.5992 10.8584 11.8963 12.8803 14.1521 14.9784 21.3703 22.3315 22.4009 22.8196 23.1665 23.4302 23.6822 23.8613 24.1320 24.7714 24.9291 25.0448 25.4058 26.1141 26.1833 26.3173 26.5051 26.8272 27.2828 27.6065 27.7588 27.8460 28.1507 28.7032 28.9967 29.7822 29.9330 30.2721 30.3718 30.7916 31.0426 31.2416 31.6489 31.6915 31.8797 31.9967 32.2898 32.4266 32.5963 32.8270 33.0033 33.1433 33.3615 33.5567 33.7648 34.0878 34.3041 34.8810 35.0526 35.0646 35.4546 36.3594 36.5582 37.2862 37.3738 37.6341 38.0782 39.6098 40.9819 41.5788 41.9850 42.5856 45.0864 46.0636 46.4547 47.1295 47.4685 47.7528 47.9092 47.9597 48.0306 48.1024 48.1574 48.2021 48.2645 48.3203 48.3516 48.4009 48.4881 48.5563 48.6368 48.7166 48.7331 48.7632 48.8898 48.9891 49.1547 49.2515 49.5004 49.6580 50.2681 50.9893 51.4049 51.7862 52.2007 52.7573 53.0054 53.3970 53.6158 53.8779 54.0830 54.8743 55.5702 56.8653 61.0453 66.3168 66.7959 66.9338 67.7980 68.2980 68.5158 68.6475 69.0391 69.3820 69.8309 70.1116 71.7754 72.5896 73.6210 74.1996 74.9578 75.1994 75.3981 75.9021 76.0796 77.8839 81.3033 83.0662 88.1225 88.9075 89.1303 270.3898 687.6171 688.3120 691.0075 692.5098 694.1527 694.9116 696.1117 696.9247 699.2059 890.1284 891.3691 899.1884 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 0.706738 -0.392373 -0.396026 -0.412954 -0.821966 0.529487 0.527527 0.481094 0.465329 0.476344 -0.912705 0.475827 -0.943911 0.468613 0.471791 0.474738 -0.914844 0.461413 -0.867827 0.483623 -0.893916 0.474881 -0.902203 0.471537 0.464604 -0.903747 0.466715 0.462809 -0.920417 0.465581 0.454237 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 4.2933 9.3924 9.3960 9.4130 8.8220 0.4705 0.4725 0.5189 0.5347 0.5237 8.9127 0.5242 8.9439 0.5314 0.5282 0.5253 8.9148 0.5386 8.8678 0.5164 8.8939 0.5251 8.9022 0.5285 0.5354 8.9037 0.5333 0.5372 8.9204 0.5344 0.5458 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 0.7067 -0.3924 -0.3960 -0.4130 -0.8220 0.5295 0.5275 0.4811 0.4653 0.4763 -0.9127 0.4758 -0.9439 0.4686 0.4718 0.4747 -0.9148 0.4614 -0.8678 0.4836 -0.8939 0.4749 -0.9022 0.4715 0.4646 -0.9037 0.4667 0.4628 -0.9204 0.4656 0.4542 3.6584 1.0062 1.0020 0.9983 1.8033 0.7352 0.7417 0.7751 0.8105 0.7975 1.6531 0.8019 1.6266 0.8089 0.7632 0.8002 1.6344 0.7712 1.7308 0.7518 1.7059 0.7594 1.6525 0.7960 0.7687 1.6490 0.8023 0.7732 1.6264 0.8064 0.7951 3.6584 1.0062 1.0020 0.9983 1.8033 0.7352 0.7417 0.7751 0.8105 0.7975 1.6531 0.8019 1.6266 0.8089 0.7632 0.8002 1.6344 0.7712 1.7308 0.7518 1.7059 0.7594 1.6525 0.7960 0.7687 1.6490 0.8023 0.7732 1.6264 0.8064 0.7951 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9725 0.9600 0.8536 0.7922 0.4521 0.5016 0.2769 0.2325 0.7049 0.6432 0.1671 0.6192 0.1754 0.6132 0.7603 0.1872 0.6384 0.6455 0.1691 0.1514 0.7720 0.7507 0.1174 0.1207 0.7574 0.1367 0.6784 0.7695 0.6778 0.7679 0.6693 0.7505 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 23 18 26 20 21 20 29 22 23 22 24 25 26 25 27 28 29 28 30 -0.012896120 -1010.513722568771 0.39236 -1.62921 -1.23685 22.87737 -20.04144 2.83593 -1.58140 2.15088 0.56947 3.14589 7.99621 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:-.077,-2.016,-.008;.6888,-3.1719,.0117;-1.4312,-2.3129,.0645;.2746,-1.204,1.0957;.1825,-1.3001,-1.2835;-.3248,-.3715,-1.4442;1.1714,-1.2411,-1.584;-1.2516,-.0557,1.8971;3.289,.9525,-.0892;-.5025,2.9358,.5329;2.5663,-1.2159,-2.063;3.0811,-.5006,-1.5977;-1.0151,.808,-1.676;-1.9022,.687,-1.2546;2.9707,-2.0445,-1.7822;-.5761,1.5233,-1.1578;3.9027,.6894,-.8171;3.9035,1.4397,-1.4202;-2.0637,.4364,2.0735;-2.4721,-.0027,2.8281;.1793,2.6952,-.1448;.4106,3.515,-.5939;-1.6988,3.1495,1.7013;-1.8463,2.2164,1.9513;-2.4802,3.3818,1.1882;-3.3588,.3986,-.3876;-2.9888,.3834,.5168;-3.5516,-.5247,-.5805;2.167,1.3219,1.1346;1.4923,1.8708,.6818;1.721,.4806,1.2803; 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 1072.1159492973 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 1.875e-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 0.010 sec Total time needed 0.026 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:-.077,-2.016,-.008;.6888,-3.1719,.0117;-1.4312,-2.3129,.0645;.2746,-1.204,1.0957;.1825,-1.3001,-1.2835;-.3248,-.3715,-1.4442;1.1714,-1.2411,-1.584;-1.2516,-.0557,1.8971;3.289,.9525,-.0892;-.5025,2.9358,.5329;2.5663,-1.2159,-2.063;3.0811,-.5006,-1.5977;-1.0151,.808,-1.676;-1.9022,.687,-1.2546;2.9707,-2.0445,-1.7822;-.5761,1.5233,-1.1578;3.9027,.6894,-.8171;3.9035,1.4397,-1.4202;-2.0637,.4364,2.0735;-2.4721,-.0027,2.8281;.1793,2.6952,-.1448;.4106,3.515,-.5939;-1.6988,3.1495,1.7013;-1.8463,2.2164,1.9513;-2.4802,3.3818,1.1882;-3.3588,.3986,-.3876;-2.9888,.3834,.5168;-3.5516,-.5247,-.5805;2.167,1.3219,1.1346;1.4923,1.8708,.6818;1.721,.4806,1.2803; 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 2176 GEPOL Volume 1382.7085 GEPOL Surface-area 1025.5488 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60526048 1072.11594930 -2082.72120978 -3536.67481175 1453.95360197 -0.08595525 -2014.93913758 1004.33387710 2.00624432 61.000021278742 61.000021278742 122.000042557483 -64.266900741009 -5.531764363818 -69.798665104827 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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