Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6344,-1.6238,-.5414;-.3841,-2.3236,-1.1814;1.7546,-2.4245,-.3549;.9874,-.5059,-1.3048;.1369,-1.2134,.8125;.7073,-.4654,1.2711;-.8735,-.9451,.8918;-.0296,1.575,-2.0459;-2.2025,-.762,-2.0066;-2.2631,-.5641,1.0473;-2.5573,-.3718,.1354;1.4775,.625,1.8372;1.0264,1.4119,1.4584;-2.2903,.3097,1.513;2.3475,.5602,1.3843;-.7956,2.0534,-1.7126;-1.5041,1.3807,-1.6936;-2.6732,-.0074,-1.6371;-3.5152,.0207,-2.105;-.072,2.6079,.8013;-.336,2.4202,-.1355;.2144,3.5267,.8205;3.829,.2523,.4783;3.5057,.3007,-.4278;3.9798,-.6888,.6171;-2.2705,1.8605,2.2174;-3.0236,2.3208,1.8345;-1.4909,2.2243,1.7453; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.8464874507 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 2.000e-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 0.012 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6344,-1.6238,-.5414;-.3841,-2.3236,-1.1814;1.7546,-2.4245,-.3549;.9874,-.5059,-1.3048;.1369,-1.2134,.8125;.7073,-.4654,1.2711;-.8735,-.9451,.8918;-.0296,1.575,-2.0459;-2.2025,-.762,-2.0066;-2.2631,-.5641,1.0473;-2.5573,-.3718,.1354;1.4775,.625,1.8372;1.0264,1.4119,1.4584;-2.2903,.3097,1.513;2.3475,.5602,1.3843;-.7956,2.0534,-1.7126;-1.5041,1.3807,-1.6936;-2.6732,-.0074,-1.6371;-3.5152,.0207,-2.105;-.072,2.6079,.8013;-.336,2.4202,-.1355;.2144,3.5267,.8205;3.829,.2523,.4783;3.5057,.3007,-.4278;3.9798,-.6888,.6171;-2.2705,1.8605,2.2174;-3.0236,2.3208,1.8345;-1.4909,2.2243,1.7453; 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 1994 GEPOL Volume 1277.2791 GEPOL Surface-area 945.4605 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31294441 941.84648745 -1876.15943186 -3172.14880520 1295.98937334 -0.08285915 -1862.83588921 928.52294480 2.00623571 56.000095991101 56.000095991101 112.000191982202 -59.253957890881 -5.082827744163 -64.336785635044 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5997 -681.5596 -681.4930 -530.9244 -530.9008 -530.5841 -530.4516 -530.2848 -530.2637 -530.2505 -530.1483 -192.1457 -35.5900 -34.3068 -34.2237 -31.2559 -30.8780 -30.6274 -30.5399 -30.3194 -30.1119 -29.8246 -29.7817 -17.5490 -17.1167 -16.5874 -16.3362 -16.2217 -16.1401 -16.0661 -16.0499 -15.9281 -15.8343 -15.1912 -14.9415 -13.4982 -13.2570 -13.1968 -12.9103 -12.8168 -12.6091 -12.4124 -12.2855 -12.2080 -12.0861 -11.8428 -11.6566 -11.4405 -11.2057 -10.6339 -10.3829 -10.2886 -10.1945 -10.1625 -10.1134 -10.0192 2.7583 3.5113 3.9757 4.6738 5.2186 5.7099 5.9430 6.1186 6.7992 7.0124 7.8276 7.8796 8.2600 8.4807 8.5240 9.1341 9.5936 9.8692 10.2129 10.6514 11.5817 13.0767 14.0410 14.9844 21.6008 22.3301 22.4343 23.2563 23.3564 23.7097 24.1228 24.4862 24.7240 25.0257 25.2989 25.6243 25.9889 26.3102 26.4503 26.6961 26.9756 27.1848 27.7275 28.0203 28.5154 28.9185 29.1258 29.8815 30.1501 30.3719 30.6309 30.7738 30.9904 31.2239 31.6089 31.9428 32.1421 32.5583 32.8707 32.9142 33.1765 33.2602 33.3773 33.7087 34.1054 34.4988 34.9521 35.1203 35.3738 35.9448 36.3002 36.8733 36.8819 37.2105 37.7451 37.9575 38.2346 38.8452 40.1464 41.2024 41.7876 45.0647 46.0027 46.0845 47.0033 47.4192 47.6692 47.8097 47.9119 47.9767 48.0618 48.1467 48.2413 48.3165 48.3651 48.3807 48.4611 48.6069 48.6306 48.6866 48.7608 48.7823 48.9866 49.1892 49.2241 49.5285 49.8794 50.3758 51.7538 52.0083 52.2271 52.7055 53.3463 53.6287 54.0440 54.5178 55.1257 56.3383 57.3591 60.5577 64.9176 65.0224 66.9982 67.2708 67.9358 68.5401 69.5444 69.6637 70.0015 71.1441 71.4045 72.4800 72.8263 73.8760 74.3737 74.9814 75.5291 75.9114 77.3147 80.7704 82.9178 87.9941 88.8670 89.1022 270.2962 687.1117 688.5700 689.3140 693.1907 694.0127 695.8871 697.1240 699.2302 890.6685 891.4720 899.3976 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698307 -0.401519 -0.395243 -0.406496 -0.826321 0.520633 0.522345 0.460727 0.481762 -0.939860 0.468862 -0.938680 0.472399 0.467312 0.468597 -0.905368 0.468118 -0.852990 0.486318 -0.896370 0.477346 0.473737 -0.866815 0.472023 0.472642 -0.909980 0.461114 0.467397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3017 9.4015 9.3952 9.4065 8.8263 0.4794 0.4777 0.5393 0.5182 8.9399 0.5311 8.9387 0.5276 0.5327 0.5314 8.9054 0.5319 8.8530 0.5137 8.8964 0.5227 0.5263 8.8668 0.5280 0.5274 8.9100 0.5389 0.5326 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.4015 -0.3952 -0.4065 -0.8263 0.5206 0.5223 0.4607 0.4818 -0.9399 0.4689 -0.9387 0.4724 0.4673 0.4686 -0.9054 0.4681 -0.8530 0.4863 -0.8964 0.4773 0.4737 -0.8668 0.4720 0.4726 -0.9100 0.4611 0.4674 3.6766 0.9967 1.0030 0.9965 1.7993 0.7491 0.7479 0.7812 0.7583 1.6281 0.8000 1.6323 0.7998 0.8114 0.8061 1.6489 0.8010 1.7489 0.7492 1.6997 0.7973 0.7604 1.6904 0.7656 0.7627 1.6395 0.7721 0.8039 3.6766 0.9967 1.0030 0.9965 1.7993 0.7491 0.7479 0.7812 0.7583 1.6281 0.8000 1.6323 0.7998 0.8114 0.8061 1.6489 0.8010 1.7489 0.7492 1.6997 0.7973 0.7604 1.6904 0.7656 0.7627 1.6395 0.7721 0.8039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9407 0.9677 0.9263 0.7696 0.4874 0.4833 0.2583 0.2589 0.7591 0.7361 0.6769 0.6363 0.1205 0.6569 0.6566 0.1391 0.1740 0.1476 0.6816 0.1716 0.1189 0.7473 0.6218 0.7588 0.1394 0.7564 0.7597 0.7726 0.6626 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011624375 -934.230598674875 -8.56108 6.81934 -1.74174 19.00427 -15.95446 3.04980 5.88281 -7.94029 -2.05748 4.07040 10.34614 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6335,-1.6222,-.5434;-.3845,-2.3238,-1.1822;1.7535,-2.4237,-.3582;.9864,-.5045,-1.3066;.1366,-1.2113,.81;.708,-.4643,1.2695;-.8736,-.9426,.8908;-.0298,1.5686,-2.0427;-2.2059,-.7637,-2.0151;-2.2633,-.5645,1.0495;-2.5581,-.3752,.1371;1.4774,.625,1.838;1.0259,1.4124,1.4604;-2.2905,.3105,1.5123;2.3473,.562,1.3838;-.7942,2.0529,-1.7142;-1.5048,1.3831,-1.6925;-2.6724,-.0111,-1.6346;-3.5171,.0231,-2.0968;-.0713,2.6079,.8009;-.3338,2.4199,-.1361;.2143,3.5269,.8199;3.8302,.2521,.4812;3.5116,.3024,-.4264;3.9771,-.6898,.6204;-2.2703,1.8609,2.2172;-3.0231,2.3183,1.8299;-1.4897,2.2249,1.7465; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.8568791132 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 1.998e-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 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6335,-1.6222,-.5434;-.3845,-2.3238,-1.1822;1.7535,-2.4237,-.3582;.9864,-.5045,-1.3066;.1366,-1.2113,.81;.708,-.4643,1.2695;-.8736,-.9426,.8908;-.0298,1.5686,-2.0427;-2.2059,-.7637,-2.0151;-2.2633,-.5645,1.0495;-2.5581,-.3752,.1371;1.4774,.625,1.838;1.0259,1.4124,1.4604;-2.2905,.3105,1.5123;2.3473,.562,1.3838;-.7942,2.0529,-1.7142;-1.5048,1.3831,-1.6925;-2.6724,-.0111,-1.6346;-3.5171,.0231,-2.0968;-.0713,2.6079,.8009;-.3338,2.4199,-.1361;.2143,3.5269,.8199;3.8302,.2521,.4812;3.5116,.3024,-.4264;3.9771,-.6898,.6204;-2.2703,1.8609,2.2172;-3.0231,2.3183,1.8299;-1.4897,2.2249,1.7465; 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 1992 GEPOL Volume 1277.1982 GEPOL Surface-area 945.6206 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31297700 941.85687911 -1876.16985611 -3172.17231770 1296.00246159 -0.08304447 -1862.83588751 928.52291051 2.00623578 56.000105006477 56.000105006477 112.000210012954 -59.253767402086 -5.082814902937 -64.336582305022 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5957 -681.5637 -681.4889 -530.9224 -530.9110 -530.5863 -530.4559 -530.2891 -530.2612 -530.2479 -530.1487 -192.1428 -35.5902 -34.3036 -34.2255 -31.2551 -30.8771 -30.6277 -30.5411 -30.3189 -30.1145 -29.8251 -29.7803 -17.5505 -17.1155 -16.5778 -16.3331 -16.2202 -16.1414 -16.0638 -16.0523 -15.9278 -15.8338 -15.1927 -14.9396 -13.4998 -13.2583 -13.1981 -12.9105 -12.8158 -12.6088 -12.4130 -12.2878 -12.2067 -12.0874 -11.8410 -11.6593 -11.4394 -11.2037 -10.6350 -10.3832 -10.2895 -10.1946 -10.1647 -10.1131 -10.0187 2.7572 3.5090 3.9742 4.6748 5.2192 5.7152 5.9401 6.1181 6.7990 7.0148 7.8298 7.8718 8.2540 8.4712 8.5212 9.1293 9.5939 9.8622 10.2096 10.6538 11.5920 13.0831 14.0353 14.9870 21.5928 22.3318 22.4371 23.2620 23.3574 23.7132 24.1194 24.4875 24.7190 25.0232 25.2991 25.6184 25.9898 26.3149 26.4548 26.6965 26.9784 27.1904 27.7327 28.0272 28.5187 28.9146 29.1407 29.8801 30.1441 30.3679 30.6411 30.7671 30.9922 31.2248 31.5931 31.9359 32.1369 32.5509 32.8635 32.9159 33.1725 33.2577 33.3678 33.7117 34.1055 34.4999 34.9547 35.1160 35.3740 35.9366 36.3025 36.8611 36.8814 37.2094 37.7482 37.9598 38.2287 38.8636 40.1492 41.2088 41.8010 45.0696 46.0383 46.0758 47.0107 47.4183 47.6666 47.8094 47.9099 47.9721 48.0609 48.1487 48.2436 48.3166 48.3630 48.3792 48.4616 48.6080 48.6300 48.6928 48.7625 48.7813 48.9870 49.1944 49.2280 49.5174 49.8831 50.3636 51.7574 52.0098 52.2336 52.6999 53.3505 53.6228 54.0448 54.5138 55.1301 56.3340 57.3607 60.5761 64.9028 65.0182 66.9972 67.2714 67.8990 68.5220 69.5344 69.6656 70.0082 71.1542 71.4047 72.4738 72.8151 73.8503 74.3558 74.9656 75.5351 75.9005 77.3285 80.7785 82.9251 87.9989 88.8910 89.0838 270.3090 687.1094 688.5590 689.3060 693.1752 694.0007 695.8797 697.1345 699.2374 890.6635 891.4795 899.3983 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697857 -0.401539 -0.395307 -0.406268 -0.826227 0.520607 0.522311 0.460722 0.481852 -0.939883 0.468968 -0.938559 0.472394 0.467216 0.468570 -0.905245 0.467934 -0.852909 0.486144 -0.896305 0.477260 0.473791 -0.866823 0.472085 0.472698 -0.909865 0.461126 0.467396 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3021 9.4015 9.3953 9.4063 8.8262 0.4794 0.4777 0.5393 0.5181 8.9399 0.5310 8.9386 0.5276 0.5328 0.5314 8.9052 0.5321 8.8529 0.5139 8.8963 0.5227 0.5262 8.8668 0.5279 0.5273 8.9099 0.5389 0.5326 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6979 -0.4015 -0.3953 -0.4063 -0.8262 0.5206 0.5223 0.4607 0.4819 -0.9399 0.4690 -0.9386 0.4724 0.4672 0.4686 -0.9052 0.4679 -0.8529 0.4861 -0.8963 0.4773 0.4738 -0.8668 0.4721 0.4727 -0.9099 0.4611 0.4674 3.6772 0.9965 1.0029 0.9968 1.7992 0.7491 0.7479 0.7814 0.7582 1.6281 0.7999 1.6325 0.7997 0.8115 0.8060 1.6491 0.8011 1.7489 0.7493 1.6998 0.7974 0.7604 1.6904 0.7655 0.7626 1.6397 0.7721 0.8039 3.6772 0.9965 1.0029 0.9968 1.7992 0.7491 0.7479 0.7814 0.7582 1.6281 0.7999 1.6325 0.7997 0.8115 0.8060 1.6491 0.8011 1.7489 0.7493 1.6998 0.7974 0.7604 1.6904 0.7655 0.7626 1.6397 0.7721 0.8039 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9409 0.9675 0.9263 0.7700 0.4872 0.4830 0.2585 0.2592 0.7588 0.7364 0.6767 0.6363 0.1206 0.6570 0.6565 0.1391 0.1741 0.1476 0.6822 0.1715 0.1184 0.7474 0.6221 0.7587 0.1392 0.7565 0.7596 0.7726 0.6627 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011624655 -934.230633992593 -8.55900 6.81254 -1.74645 18.99906 -15.94307 3.05599 5.89758 -7.95552 -2.05793 4.07729 10.36364 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6328,-1.6185,-.5477;-.3842,-2.3219,-1.1859;1.7531,-2.4201,-.3642;.9852,-.5005,-1.3103;.136,-1.2081,.8051;.7072,-.4621,1.2673;-.8749,-.9423,.8893;-.0291,1.5623,-2.0402;-2.2145,-.7687,-2.0178;-2.264,-.5652,1.0511;-2.5583,-.3747,.1385;1.4768,.6248,1.8392;1.0279,1.4125,1.4588;-2.2889,.3095,1.5144;2.3482,.5612,1.3877;-.7921,2.0509,-1.7147;-1.5037,1.3829,-1.6926;-2.6756,-.0151,-1.632;-3.5225,.0229,-2.0891;-.0684,2.6082,.8009;-.3331,2.4205,-.1353;.2165,3.5275,.8189;3.8323,.2519,.487;3.5161,.3035,-.4212;3.9777,-.6902,.6266;-2.2692,1.861,2.2151;-3.0226,2.3167,1.8265;-1.4893,2.2254,1.7434; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.9022860275 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 1.999e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6328,-1.6185,-.5477;-.3842,-2.3219,-1.1859;1.7531,-2.4201,-.3642;.9852,-.5005,-1.3103;.136,-1.2081,.8051;.7072,-.4621,1.2673;-.8749,-.9423,.8893;-.0291,1.5623,-2.0402;-2.2145,-.7687,-2.0178;-2.264,-.5652,1.0511;-2.5583,-.3747,.1385;1.4768,.6248,1.8392;1.0279,1.4125,1.4588;-2.2889,.3095,1.5144;2.3482,.5612,1.3877;-.7921,2.0509,-1.7147;-1.5037,1.3829,-1.6926;-2.6756,-.0151,-1.632;-3.5225,.0229,-2.0891;-.0684,2.6082,.8009;-.3331,2.4205,-.1353;.2165,3.5275,.8189;3.8323,.2519,.487;3.5161,.3035,-.4212;3.9777,-.6902,.6266;-2.2692,1.861,2.2151;-3.0226,2.3167,1.8265;-1.4893,2.2254,1.7434; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1991 GEPOL Volume 1277.0529 GEPOL Surface-area 945.5974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -934.31298882 941.90228603 -1876.21527485 -3172.26666409 1296.05138924 -0.08309784 -1862.83691800 928.52392917 2.00623469 56.000108773717 56.000108773717 112.000217547435 -59.253821565013 -5.082823246722 -64.336644811736 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5911 -681.5682 -681.4826 -530.9177 -530.9034 -530.5858 -530.4590 -530.2950 -530.2650 -530.2465 -530.1535 -192.1381 -35.5893 -34.3002 -34.2255 -31.2524 -30.8726 -30.6290 -30.5433 -30.3200 -30.1193 -29.8278 -29.7797 -17.5525 -17.1125 -16.5683 -16.3330 -16.2195 -16.1432 -16.0629 -16.0525 -15.9271 -15.8318 -15.1932 -14.9372 -13.5006 -13.2606 -13.1969 -12.9108 -12.8138 -12.6083 -12.4139 -12.2868 -12.2080 -12.0894 -11.8395 -11.6637 -11.4375 -11.1998 -10.6328 -10.3833 -10.2926 -10.1961 -10.1661 -10.1124 -10.0195 2.7575 3.5069 3.9741 4.6760 5.2196 5.7202 5.9403 6.1179 6.8023 7.0165 7.8340 7.8646 8.2505 8.4620 8.5230 9.1227 9.5942 9.8597 10.2054 10.6533 11.6089 13.0890 14.0339 14.9902 21.5872 22.3349 22.4397 23.2649 23.3549 23.7103 24.1144 24.4858 24.7152 25.0252 25.3015 25.6207 25.9932 26.3221 26.4597 26.6967 26.9764 27.1971 27.7403 28.0304 28.5196 28.9207 29.1580 29.8811 30.1489 30.3540 30.6491 30.7665 30.9949 31.2240 31.5862 31.9311 32.1349 32.5414 32.8574 32.9211 33.1705 33.2580 33.3637 33.7112 34.1047 34.4987 34.9538 35.1149 35.3748 35.9294 36.3102 36.8498 36.8889 37.2169 37.7540 37.9616 38.2216 38.8912 40.1635 41.2060 41.8186 45.0756 46.0591 46.0830 47.0103 47.4206 47.6680 47.8096 47.9058 47.9674 48.0649 48.1495 48.2471 48.3149 48.3616 48.3791 48.4609 48.6095 48.6304 48.6975 48.7622 48.7798 48.9860 49.1899 49.2323 49.5082 49.8809 50.3661 51.7667 52.0125 52.2454 52.6946 53.3511 53.6122 54.0463 54.5226 55.1228 56.3250 57.3655 60.6018 64.8998 65.0149 66.9874 67.2702 67.8658 68.5173 69.5322 69.6657 70.0180 71.1731 71.4053 72.4795 72.8091 73.8324 74.3293 74.9525 75.5517 75.8694 77.3519 80.7980 82.9345 88.0008 88.9114 89.0705 270.3264 687.1133 688.5567 689.2985 693.1728 693.9816 695.8739 697.1403 699.2375 890.6590 891.4831 899.3947 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697588 -0.401595 -0.395483 -0.406020 -0.826159 0.520622 0.522300 0.460713 0.481825 -0.939976 0.468987 -0.938569 0.472443 0.467207 0.468547 -0.905063 0.467794 -0.852824 0.485966 -0.896139 0.477236 0.473834 -0.866813 0.472136 0.472724 -0.909849 0.461151 0.467417 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3024 9.4016 9.3955 9.4060 8.8262 0.4794 0.4777 0.5393 0.5182 8.9400 0.5310 8.9386 0.5276 0.5328 0.5315 8.9051 0.5322 8.8528 0.5140 8.8961 0.5228 0.5262 8.8668 0.5279 0.5273 8.9098 0.5388 0.5326 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.4016 -0.3955 -0.4060 -0.8262 0.5206 0.5223 0.4607 0.4818 -0.9400 0.4690 -0.9386 0.4724 0.4672 0.4685 -0.9051 0.4678 -0.8528 0.4860 -0.8961 0.4772 0.4738 -0.8668 0.4721 0.4727 -0.9098 0.4612 0.4674 3.6775 0.9964 1.0025 0.9972 1.7991 0.7490 0.7479 0.7816 0.7582 1.6280 0.7999 1.6326 0.7997 0.8115 0.8060 1.6494 0.8011 1.7488 0.7494 1.7001 0.7974 0.7604 1.6904 0.7654 0.7626 1.6398 0.7720 0.8039 3.6775 0.9964 1.0025 0.9972 1.7991 0.7490 0.7479 0.7816 0.7582 1.6280 0.7999 1.6326 0.7997 0.8115 0.8060 1.6494 0.8011 1.7488 0.7494 1.7001 0.7974 0.7604 1.6904 0.7654 0.7626 1.6398 0.7720 0.8039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9409 0.9673 0.9264 0.7705 0.4869 0.4827 0.2587 0.2595 0.7585 0.7365 0.6765 0.6362 0.1209 0.6569 0.6565 0.1392 0.1742 0.1477 0.6831 0.1713 0.1177 0.7476 0.6223 0.7587 0.1392 0.7565 0.7596 0.7726 0.6627 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011625797 -934.230641315148 -8.55846 6.80662 -1.75184 18.96950 -15.91431 3.05519 5.93882 -7.98629 -2.04747 4.07372 10.35458 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6328,-1.6185,-.5477;-.3842,-2.3219,-1.1859;1.7531,-2.4201,-.3642;.9852,-.5005,-1.3103;.136,-1.2081,.8051;.7072,-.4621,1.2673;-.8749,-.9423,.8893;-.0291,1.5623,-2.0402;-2.2145,-.7687,-2.0178;-2.264,-.5652,1.0511;-2.5583,-.3747,.1385;1.4768,.6248,1.8392;1.0279,1.4125,1.4588;-2.2889,.3095,1.5144;2.3482,.5612,1.3877;-.7921,2.0509,-1.7147;-1.5037,1.3829,-1.6926;-2.6756,-.0151,-1.632;-3.5225,.0229,-2.0891;-.0684,2.6082,.8009;-.3331,2.4205,-.1353;.2165,3.5275,.8189;3.8323,.2519,.487;3.5161,.3035,-.4212;3.9777,-.6902,.6266;-2.2692,1.861,2.2151;-3.0226,2.3167,1.8265;-1.4893,2.2254,1.7434; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.9022860275 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 1.999e-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 0.011 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6328,-1.6185,-.5477;-.3842,-2.3219,-1.1859;1.7531,-2.4201,-.3642;.9852,-.5005,-1.3103;.136,-1.2081,.8051;.7072,-.4621,1.2673;-.8749,-.9423,.8893;-.0291,1.5623,-2.0402;-2.2145,-.7687,-2.0178;-2.264,-.5652,1.0511;-2.5583,-.3747,.1385;1.4768,.6248,1.8392;1.0279,1.4125,1.4588;-2.2889,.3095,1.5144;2.3482,.5612,1.3877;-.7921,2.0509,-1.7147;-1.5037,1.3829,-1.6926;-2.6756,-.0151,-1.632;-3.5225,.0229,-2.0891;-.0684,2.6082,.8009;-.3331,2.4205,-.1353;.2165,3.5275,.8189;3.8323,.2519,.487;3.5161,.3035,-.4212;3.9777,-.6902,.6266;-2.2692,1.861,2.2151;-3.0226,2.3167,1.8265;-1.4893,2.2254,1.7434; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1991 GEPOL Volume 1277.0529 GEPOL Surface-area 945.5974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31300567 941.90228603 -1876.21529170 -3172.26683953 1296.05154784 -0.08309055 -1862.83686716 928.52386149 2.00623478 56.000108783788 56.000108783788 112.000217567576 -59.253824950029 -5.082823382036 -64.336648332065 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-10.1124 -10.0192 2.7575 3.5068 3.9741 4.6763 5.2197 5.7200 5.9401 6.1178 6.8021 7.0162 7.8340 7.8651 8.2504 8.4621 8.5226 9.1228 9.5942 9.8599 10.2050 10.6532 11.6084 13.0888 14.0334 14.9900 21.5869 22.3348 22.4399 23.2648 23.3549 23.7104 24.1145 24.4858 24.7149 25.0252 25.3020 25.6203 25.9933 26.3223 26.4598 26.6965 26.9767 27.1976 27.7403 28.0305 28.5198 28.9206 29.1575 29.8808 30.1487 30.3538 30.6492 30.7663 30.9947 31.2240 31.5865 31.9310 32.1349 32.5416 32.8572 32.9208 33.1705 33.2580 33.3635 33.7113 34.1046 34.4985 34.9542 35.1153 35.3747 35.9296 36.3101 36.8496 36.8890 37.2168 37.7541 37.9618 38.2214 38.8916 40.1637 41.2060 41.8186 45.0754 46.0591 46.0829 47.0101 47.4206 47.6677 47.8085 47.9056 47.9678 48.0634 48.1493 48.2470 48.3151 48.3615 48.3793 48.4610 48.6106 48.6302 48.6977 48.7622 48.7800 48.9861 49.1901 49.2324 49.5078 49.8807 50.3664 51.7665 52.0122 52.2452 52.6946 53.3511 53.6120 54.0463 54.5226 55.1227 56.3248 57.3655 60.6014 64.8985 65.0146 66.9871 67.2698 67.8668 68.5175 69.5323 69.6654 70.0174 71.1728 71.4048 72.4793 72.8079 73.8332 74.3299 74.9522 75.5517 75.8699 77.3516 80.7976 82.9340 88.0011 88.9108 89.0704 270.3255 687.1122 688.5547 689.2994 693.1718 693.9835 695.8753 697.1398 699.2364 890.6620 891.4811 899.3959 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697469 -0.401595 -0.395529 -0.405950 -0.826133 0.520595 0.522286 0.460711 0.481740 -0.940021 0.469026 -0.938554 0.472454 0.467256 0.468549 -0.904943 0.467682 -0.852772 0.485966 -0.896096 0.477229 0.473849 -0.866811 0.472171 0.472720 -0.909838 0.461145 0.467394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3025 9.4016 9.3955 9.4060 8.8261 0.4794 0.4777 0.5393 0.5183 8.9400 0.5310 8.9386 0.5275 0.5327 0.5315 8.9049 0.5323 8.8528 0.5140 8.8961 0.5228 0.5262 8.8668 0.5278 0.5273 8.9098 0.5389 0.5326 5.0000 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