Orca 5.0.4 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5347,.7999,-1.5752;1.2823,-.0286,-2.4445;1.1513,2.0546,-1.4842;-.7377,1.002,-2.1861;.4118,.2231,-.2649;-3.7947,1.988,-.3733;3.4677,-1.6843,-.0283;-.5372,-2.9628,-2.506;-.0433,-2.3685,-3.0801;.357,2.6312,2.9608;-.375,2.2213,2.4514;-.0965,-2.8713,-1.6332;.26,2.2691,3.8474;-3.0441,2.6191,-.4073;-2.5421,2.3512,-1.1843;3.1227,-2.3076,.6524;3.04,-1.7674,1.445;.4457,-.8493,3.603;1.0848,-.4221,3.0066;-.1945,-.1534,3.7843;-2.58,-1.2593,-1.8166;-1.9014,-1.9201,-2.0753;-2.1424,-.4145,-1.9777;3.9963,-.5689,-1.2583;3.1893,-.4803,-1.7791;4.0586,.2826,-.7733;-1.4759,1.2852,1.4111;-2.0173,1.8545,.8204;-.7908,.9068,.8177;.5205,-2.4568,-.0797;1.4672,-2.4878,.1943;-.0233,-2.6203,.7298;-3.0177,-1.0287,.8755;-2.5133,-.2343,1.138;-2.7783,-1.172,-.0689;2.1073,.7823,1.8592;1.5688,.5376,1.0779;1.5995,1.5195,2.2629;-1.0355,-2.669,2.0988;-1.7814,-2.1551,1.7379;-.5383,-2.0354,2.6544;4.0304,1.8013,.1452;3.4813,2.3344,-.4384;3.4086,1.4955,.8374;-5.041,.7138,-.2202;-4.4811,.064,.2413;.3702,-.7634,-.252;-5.091,.3775,-1.1215; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2100.9280523406 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 1.800e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.051 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5347,.7999,-1.5752;1.2823,-.0286,-2.4445;1.1513,2.0546,-1.4842;-.7377,1.002,-2.1861;.4118,.2231,-.2649;-3.7947,1.988,-.3733;3.4677,-1.6843,-.0283;-.5372,-2.9628,-2.506;-.0433,-2.3685,-3.0801;.357,2.6312,2.9608;-.375,2.2213,2.4514;-.0965,-2.8713,-1.6332;.26,2.2691,3.8474;-3.0441,2.6191,-.4073;-2.5421,2.3512,-1.1843;3.1227,-2.3076,.6524;3.04,-1.7674,1.445;.4457,-.8493,3.603;1.0848,-.4221,3.0066;-.1945,-.1534,3.7843;-2.58,-1.2593,-1.8166;-1.9014,-1.9201,-2.0753;-2.1424,-.4145,-1.9777;3.9963,-.5689,-1.2583;3.1893,-.4803,-1.7791;4.0586,.2826,-.7733;-1.4759,1.2852,1.4111;-2.0173,1.8545,.8204;-.7908,.9068,.8177;.5205,-2.4568,-.0797;1.4672,-2.4878,.1943;-.0233,-2.6203,.7298;-3.0177,-1.0287,.8755;-2.5133,-.2343,1.138;-2.7783,-1.172,-.0689;2.1073,.7823,1.8592;1.5688,.5376,1.0779;1.5995,1.5195,2.2629;-1.0355,-2.669,2.0988;-1.7814,-2.1551,1.7379;-.5383,-2.0354,2.6544;4.0304,1.8013,.1452;3.4813,2.3344,-.4384;3.4086,1.4955,.8374;-5.041,.7138,-.2202;-4.4811,.064,.2413;.3702,-.7634,-.252;-5.091,.3775,-1.1215; 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 3406 GEPOL Volume 2057.7187 GEPOL Surface-area 1509.2322 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.90159832 2100.92805234 -3568.82965066 -6241.14363512 2672.31398446 -0.15275487 -2926.64438975 1458.74279142 2.00627856 90.999759862547 90.999759862547 181.999519725094 -94.277849905414 -8.212737396397 -102.490587301811 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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O H H O H H O H H H 0.684129 -0.422579 -0.409118 -0.425571 -0.804693 0.455782 0.458725 -0.915996 0.456250 -0.913053 0.461080 0.468286 0.459055 -0.915288 0.453200 -0.915914 0.454252 -0.901261 0.453602 0.458383 -0.933972 0.451764 0.456202 -0.929767 0.459340 0.453431 -0.938785 0.457051 0.477018 -0.946614 0.464373 0.462736 -0.930821 0.450702 0.455435 -0.930627 0.469718 0.453251 -0.942333 0.448210 0.452097 -0.909774 0.455568 0.458900 -0.898200 0.451745 0.483347 0.460733 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3159 9.4226 9.4091 9.4256 8.8047 0.5442 0.5413 8.9160 0.5437 8.9131 0.5389 0.5317 0.5409 8.9153 0.5468 8.9159 0.5457 8.9013 0.5464 0.5416 8.9340 0.5482 0.5438 8.9298 0.5407 0.5466 8.9388 0.5429 0.5230 8.9466 0.5356 0.5373 8.9308 0.5493 0.5446 8.9306 0.5303 0.5467 8.9423 0.5518 0.5479 8.9098 0.5444 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0.1701 0.1806 0.6795 0.6602 0.1279 0.1226 0.6600 0.6690 0.1387 0.6935 0.6811 0.7665 0.6739 0.6943 0.7713 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024193831 -1467.755427762207 -6.28348 5.30812 -0.97536 -8.20734 9.43346 1.22613 19.03102 -17.96054 1.07048 1.89754 4.82316 Orca 5.0.4 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5361,.7996,-1.574;1.2854,-.0294,-2.4431;1.153,2.0544,-1.4827;-.7352,1.0015,-2.1869;.4118,.2229,-.2639;-3.7937,1.988,-.3738;3.4666,-1.6847,-.0289;-.5383,-2.9612,-2.5062;-.0433,-2.3684,-3.0808;.3557,2.6323,2.9611;-.3755,2.2234,2.4502;-.0965,-2.8699,-1.6339;.2564,2.2693,3.847;-3.043,2.6186,-.4098;-2.5401,2.3452,-1.1842;3.1234,-2.3086,.652;3.0412,-1.7701,1.4454;.4449,-.8491,3.6034;1.0828,-.4234,3.005;-.1965,-.1538,3.7813;-2.5799,-1.2573,-1.8149;-1.9013,-1.9175,-2.075;-2.1432,-.4119,-1.9751;3.9935,-.5689,-1.2581;3.1862,-.4782,-1.7779;4.0581,.282,-.7726;-1.4765,1.2862,1.4093;-2.018,1.855,.8178;-.7912,.9073,.8162;.5217,-2.4569,-.081;1.4682,-2.4884,.1935;-.0227,-2.6206,.7278;-3.0177,-1.0293,.8782;-2.513,-.2342,1.1381;-2.7789,-1.1728,-.0663;2.1066,.7836,1.8575;1.5669,.5379,1.0772;1.5988,1.52,2.2624;-1.0328,-2.6684,2.0979;-1.7808,-2.1562,1.7383;-.5377,-2.0327,2.6533;4.031,1.8009,.1456;3.4797,2.3321,-.4379;3.4097,1.495,.8382;-5.0391,.7137,-.217;-4.4779,.0629,.2411;.3715,-.7637,-.2517;-5.0941,.3776,-1.1175; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2101.2247057278 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 1.799e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.070 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5361,.7996,-1.574;1.2854,-.0294,-2.4431;1.153,2.0544,-1.4827;-.7352,1.0015,-2.1869;.4118,.2229,-.2639;-3.7937,1.988,-.3738;3.4666,-1.6847,-.0289;-.5383,-2.9612,-2.5062;-.0433,-2.3684,-3.0808;.3557,2.6323,2.9611;-.3755,2.2234,2.4502;-.0965,-2.8699,-1.6339;.2564,2.2693,3.847;-3.043,2.6186,-.4098;-2.5401,2.3452,-1.1842;3.1234,-2.3086,.652;3.0412,-1.7701,1.4454;.4449,-.8491,3.6034;1.0828,-.4234,3.005;-.1965,-.1538,3.7813;-2.5799,-1.2573,-1.8149;-1.9013,-1.9175,-2.075;-2.1432,-.4119,-1.9751;3.9935,-.5689,-1.2581;3.1862,-.4782,-1.7779;4.0581,.282,-.7726;-1.4765,1.2862,1.4093;-2.018,1.855,.8178;-.7912,.9073,.8162;.5217,-2.4569,-.081;1.4682,-2.4884,.1935;-.0227,-2.6206,.7278;-3.0177,-1.0293,.8782;-2.513,-.2342,1.1381;-2.7789,-1.1728,-.0663;2.1066,.7836,1.8575;1.5669,.5379,1.0772;1.5988,1.52,2.2624;-1.0328,-2.6684,2.0979;-1.7808,-2.1562,1.7383;-.5377,-2.0327,2.6533;4.031,1.8009,.1456;3.4797,2.3321,-.4379;3.4097,1.495,.8382;-5.0391,.7137,-.217;-4.4779,.0629,.2411;.3715,-.7637,-.2517;-5.0941,.3776,-1.1175; 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 3408 GEPOL Volume 2057.4737 GEPOL Surface-area 1508.7195 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.90167660 2101.22470573 -3569.12638233 -6241.71845847 2672.59207614 -0.15279627 -2926.64759567 1458.74591907 2.00627646 90.999754133064 90.999754133064 181.999508266127 -94.278265831335 -8.212843971223 -102.491109802558 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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0.1702 0.1806 0.6795 0.6603 0.1279 0.1228 0.6597 0.6692 0.1388 0.6935 0.6809 0.7664 0.6739 0.6941 0.7713 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024204358 -1467.755424705390 -6.31105 5.32160 -0.98945 -8.21109 9.42751 1.21642 19.01932 -17.95337 1.06595 1.89603 4.81931 Orca 5.0.4 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5407,.7988,-1.5716;1.2911,-.0321,-2.4416;1.1595,2.0527,-1.4803;-.729,1.0017,-2.1866;.4142,.222,-.2619;-3.7904,1.983,-.3784;3.4669,-1.6873,-.03;-.5409,-2.9575,-2.5078;-.0454,-2.3644,-3.0813;.3504,2.6363,2.9597;-.38,2.225,2.4502;-.0984,-2.8672,-1.6356;.2519,2.2732,3.8456;-3.0399,2.6133,-.4131;-2.5385,2.3399,-1.1883;3.1248,-2.3113,.6513;3.0423,-1.7754,1.4457;.4381,-.8508,3.5988;1.0791,-.4239,3.0051;-.2006,-.1541,3.7789;-2.5802,-1.2521,-1.8113;-1.9014,-1.9125,-2.0703;-2.144,-.4063,-1.9704;3.9876,-.5692,-1.2569;3.1799,-.4778,-1.7755;4.0532,.2815,-.7717;-1.4772,1.2858,1.4044;-2.0188,1.8546,.8122;-.7908,.9079,.8115;.5246,-2.4574,-.0844;1.4713,-2.4898,.1891;-.019,-2.62,.725;-3.02,-1.0298,.8829;-2.5132,-.2356,1.1425;-2.7781,-1.1712,-.0613;2.103,.7863,1.8548;1.565,.5415,1.0729;1.596,1.5231,2.2594;-1.0302,-2.6687,2.0937;-1.7771,-2.1522,1.7376;-.5337,-2.0344,2.6505;4.0319,1.7984,.1482;3.4804,2.3298,-.4353;3.4081,1.4943,.8393;-5.0383,.7125,-.2105;-4.4766,.0642,.25;.3752,-.7649,-.2515;-5.091,.3734,-1.1092; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2102.0445308686 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 1.794e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.061 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5407,.7988,-1.5716;1.2911,-.0321,-2.4416;1.1595,2.0527,-1.4803;-.729,1.0017,-2.1866;.4142,.222,-.2619;-3.7904,1.983,-.3784;3.4669,-1.6873,-.03;-.5409,-2.9575,-2.5078;-.0454,-2.3644,-3.0813;.3504,2.6363,2.9597;-.38,2.225,2.4502;-.0984,-2.8672,-1.6356;.2519,2.2732,3.8456;-3.0399,2.6133,-.4131;-2.5385,2.3399,-1.1883;3.1248,-2.3113,.6513;3.0423,-1.7754,1.4457;.4381,-.8508,3.5988;1.0791,-.4239,3.0051;-.2006,-.1541,3.7789;-2.5802,-1.2521,-1.8113;-1.9014,-1.9125,-2.0703;-2.144,-.4063,-1.9704;3.9876,-.5692,-1.2569;3.1799,-.4778,-1.7755;4.0532,.2815,-.7717;-1.4772,1.2858,1.4044;-2.0188,1.8546,.8122;-.7908,.9079,.8115;.5246,-2.4574,-.0844;1.4713,-2.4898,.1891;-.019,-2.62,.725;-3.02,-1.0298,.8829;-2.5132,-.2356,1.1425;-2.7781,-1.1712,-.0613;2.103,.7863,1.8548;1.565,.5415,1.0729;1.596,1.5231,2.2594;-1.0302,-2.6687,2.0937;-1.7771,-2.1522,1.7376;-.5337,-2.0344,2.6505;4.0319,1.7984,.1482;3.4804,2.3298,-.4353;3.4081,1.4943,.8393;-5.0383,.7125,-.2105;-4.4766,.0642,.25;.3752,-.7649,-.2515;-5.091,.3734,-1.1092; 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 3410 GEPOL Volume 2056.6796 GEPOL Surface-area 1507.7563 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.90191714 2102.04453087 -3569.94644801 -6243.34486771 2673.39841970 -0.15278649 -2926.65486408 1458.75294694 2.00627177 90.999759316427 90.999759316427 181.999518632854 -94.279097669792 -8.213144489630 -102.492242159422 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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O H H O H H O H H H 0.685777 -0.424252 -0.408997 -0.425051 -0.804694 0.455913 0.458929 -0.916027 0.456189 -0.913077 0.460935 0.468315 0.459000 -0.914951 0.453315 -0.916151 0.454259 -0.900654 0.453718 0.458574 -0.933948 0.451816 0.456204 -0.930339 0.459450 0.453317 -0.939293 0.456994 0.477109 -0.946710 0.464444 0.462834 -0.930494 0.450709 0.455381 -0.931114 0.470119 0.453043 -0.942725 0.448044 0.452121 -0.909834 0.455376 0.458846 -0.898393 0.451646 0.483730 0.460599 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3142 9.4243 9.4090 9.4251 8.8047 0.5441 0.5411 8.9160 0.5438 8.9131 0.5391 0.5317 0.5410 8.9150 0.5467 8.9162 0.5457 8.9007 0.5463 0.5414 8.9339 0.5482 0.5438 8.9303 0.5405 0.5467 8.9393 0.5430 0.5229 8.9467 0.5356 0.5372 8.9305 0.5493 0.5446 8.9311 0.5299 0.5470 8.9427 0.5520 0.5479 8.9098 0.5446 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0.8233 0.8210 1.6358 0.7852 0.8144 1.6444 0.8193 0.7892 0.7742 3.6838 0.9796 0.9885 0.9794 1.8476 0.8190 0.8175 1.6310 0.7810 1.6302 0.8119 0.8040 0.7757 1.6265 0.7903 1.6269 0.7836 1.6396 0.8165 0.7801 1.6081 0.8251 0.8035 1.6138 0.7985 0.8224 1.6503 0.8186 0.7941 1.6433 0.8122 0.8154 1.6457 0.8222 0.8199 1.6555 0.8004 0.8217 1.6007 0.8233 0.8210 1.6358 0.7852 0.8143 1.6444 0.8193 0.7892 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8640 0.9392 0.8472 0.9136 0.1339 0.1271 0.6043 0.6700 0.1490 0.6549 0.1628 0.7708 0.6635 0.1585 0.6699 0.7723 0.1495 0.1391 0.1379 0.7618 0.1577 0.7698 0.1667 0.6986 0.7666 0.1396 0.1141 0.6685 0.7270 0.1550 0.7289 0.6684 0.1554 0.6594 0.6446 0.1356 0.6411 0.6305 0.1705 0.1808 0.6792 0.6606 0.1280 0.1233 0.6588 0.6698 0.1391 0.6935 0.6802 0.7665 0.6737 0.6939 0.7714 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024229432 -1467.755452452108 -6.35340 5.36738 -0.98602 -8.19493 9.42048 1.22554 19.01267 -17.93483 1.07785 1.90681 4.84673 Orca 5.0.4 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5422,.7988,-1.5719;1.2922,-.0324,-2.442;1.1614,2.0524,-1.4806;-.7274,1.002,-2.1865;.4159,.2218,-.2624;-3.7896,1.9822,-.3773;3.4676,-1.6878,-.0299;-.5418,-2.9562,-2.5078;-.047,-2.3629,-3.0819;.3493,2.6372,2.9597;-.3808,2.2271,2.4487;-.0983,-2.8658,-1.6362;.2494,2.2734,3.8452;-3.0388,2.6123,-.4148;-2.5392,2.338,-1.1909;3.1252,-2.3124,.6509;3.0423,-1.7767,1.4457;.4381,-.8499,3.5992;1.076,-.4235,3.0018;-.2027,-.1545,3.778;-2.5802,-1.2505,-1.8092;-1.9025,-1.9109,-2.0707;-2.1442,-.4048,-1.9692;3.9872,-.5696,-1.2566;3.1789,-.4785,-1.7748;4.0522,.2808,-.7705;-1.4769,1.286,1.4037;-2.0181,1.8539,.8103;-.7909,.906,.8116;.5252,-2.4572,-.0849;1.4718,-2.4899,.1892;-.0189,-2.6202,.7241;-3.0188,-1.0296,.8852;-2.5131,-.234,1.1431;-2.7787,-1.1711,-.0594;2.1026,.7872,1.8548;1.5641,.5415,1.0733;1.5954,1.5237,2.2593;-1.0283,-2.6691,2.0941;-1.776,-2.1555,1.7355;-.5339,-2.032,2.6495;4.0319,1.7982,.1487;3.4803,2.3299,-.4343;3.4082,1.4935,.8399;-5.0377,.712,-.2079;-4.477,.0621,.2521;.3764,-.7652,-.252;-5.0911,.3739,-1.1073; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2102.1538443849 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 1.793e-02 Time for diagonalization 0.026 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 0.050 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5422,.7988,-1.5719;1.2922,-.0324,-2.442;1.1614,2.0524,-1.4806;-.7274,1.002,-2.1865;.4159,.2218,-.2624;-3.7896,1.9822,-.3773;3.4676,-1.6878,-.0299;-.5418,-2.9562,-2.5078;-.047,-2.3629,-3.0819;.3493,2.6372,2.9597;-.3808,2.2271,2.4487;-.0983,-2.8658,-1.6362;.2494,2.2734,3.8452;-3.0388,2.6123,-.4148;-2.5392,2.338,-1.1909;3.1252,-2.3124,.6509;3.0423,-1.7767,1.4457;.4381,-.8499,3.5992;1.076,-.4235,3.0018;-.2027,-.1545,3.778;-2.5802,-1.2505,-1.8092;-1.9025,-1.9109,-2.0707;-2.1442,-.4048,-1.9692;3.9872,-.5696,-1.2566;3.1789,-.4785,-1.7748;4.0522,.2808,-.7705;-1.4769,1.286,1.4037;-2.0181,1.8539,.8103;-.7909,.906,.8116;.5252,-2.4572,-.0849;1.4718,-2.4899,.1892;-.0189,-2.6202,.7241;-3.0188,-1.0296,.8852;-2.5131,-.234,1.1431;-2.7787,-1.1711,-.0594;2.1026,.7872,1.8548;1.5641,.5415,1.0733;1.5954,1.5237,2.2593;-1.0283,-2.6691,2.0941;-1.776,-2.1555,1.7355;-.5339,-2.032,2.6495;4.0319,1.7982,.1487;3.4803,2.3299,-.4343;3.4082,1.4935,.8399;-5.0377,.712,-.2079;-4.477,.0621,.2521;.3764,-.7652,-.252;-5.0911,.3739,-1.1073; 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 3408 GEPOL Volume 2056.5938 GEPOL Surface-area 1507.5200 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.90192381 2102.15384438 -3570.05576820 -6243.55714514 2673.50137694 -0.15284409 -2926.64982957 1458.74790575 2.00627526 90.999752813909 90.999752813909 181.999505627817 -94.278738118203 -8.213165738794 -102.491903856997 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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O H H O H H O H H H 0.685879 -0.424768 -0.408849 -0.424689 -0.804818 0.455907 0.459016 -0.916025 0.456182 -0.913034 0.460868 0.468312 0.458909 -0.914898 0.453371 -0.916213 0.454306 -0.900415 0.453653 0.458642 -0.933846 0.451801 0.456205 -0.930714 0.459692 0.453252 -0.939521 0.457209 0.477090 -0.946797 0.464486 0.462874 -0.930495 0.450752 0.455342 -0.931366 0.470504 0.452915 -0.942992 0.447983 0.452257 -0.909939 0.455281 0.458917 -0.898333 0.451699 0.483843 0.460565 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3141 9.4248 9.4088 9.4247 8.8048 0.5441 0.5410 8.9160 0.5438 8.9130 0.5391 0.5317 0.5411 8.9149 0.5466 8.9162 0.5457 8.9004 0.5463 0.5414 8.9338 0.5482 0.5438 8.9307 0.5403 0.5467 8.9395 0.5428 0.5229 8.9468 0.5355 0.5371 8.9305 0.5492 0.5447 8.9314 0.5295 0.5471 8.9430 0.5520 0.5477 8.9099 0.5447 0.5411 8.8983 0.5483 0.5162 0.5394 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6859 -0.4248 -0.4088 -0.4247 -0.8048 0.4559 0.4590 -0.9160 0.4562 -0.9130 0.4609 0.4683 0.4589 -0.9149 0.4534 -0.9162 0.4543 -0.9004 0.4537 0.4586 -0.9338 0.4518 0.4562 -0.9307 0.4597 0.4533 -0.9395 0.4572 0.4771 -0.9468 0.4645 0.4629 -0.9305 0.4508 0.4553 -0.9314 0.4705 0.4529 -0.9430 0.4480 0.4523 -0.9099 0.4553 0.4589 -0.8983 0.4517 0.4838 0.4606 3.6835 0.9789 0.9887 0.9798 1.8473 0.8190 0.8174 1.6310 0.7810 1.6301 0.8119 0.8040 0.7757 1.6266 0.7903 1.6269 0.7836 1.6399 0.8165 0.7800 1.6082 0.8251 0.8035 1.6135 0.7985 0.8225 1.6501 0.8184 0.7942 1.6433 0.8122 0.8153 1.6458 0.8222 0.8199 1.6552 0.8000 0.8218 1.6005 0.8234 0.8209 1.6357 0.7853 0.8143 1.6446 0.8193 0.7891 0.7743 3.6835 0.9789 0.9887 0.9798 1.8473 0.8190 0.8174 1.6310 0.7810 1.6301 0.8119 0.8040 0.7757 1.6266 0.7903 1.6269 0.7836 1.6399 0.8165 0.7800 1.6082 0.8251 0.8035 1.6135 0.7985 0.8225 1.6501 0.8184 0.7942 1.6433 0.8122 0.8153 1.6458 0.8222 0.8199 1.6552 0.8000 0.8218 1.6005 0.8234 0.8209 1.6357 0.7853 0.8143 1.6446 0.8193 0.7891 0.7743 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8627 0.9393 0.8480 0.9135 0.1337 0.1274 0.6039 0.6699 0.1492 0.6546 0.1629 0.7708 0.6635 0.1585 0.6700 0.7724 0.1493 0.1390 0.1380 0.7617 0.1580 0.7698 0.1669 0.6987 0.7666 0.1399 0.1140 0.6685 0.7271 0.1550 0.7283 0.6683 0.1555 0.6589 0.6448 0.1357 0.6408 0.6304 0.1708 0.1809 0.6791 0.6606 0.1280 0.1233 0.6581 0.6701 0.1393 0.6935 0.6798 0.7665 0.6735 0.6938 0.7714 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024234022 -1467.755420234231 -6.38207 5.37323 -1.00885 -8.19869 9.42022 1.22153 19.00613 -17.93950 1.06663 1.90987 4.85450 Orca 5.0.4 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5479,.7987,-1.5732;1.2991,-.0339,-2.4411;1.1687,2.0511,-1.4809;-.7192,1.0029,-2.191;.4184,.2211,-.2644;-3.7893,1.9818,-.3748;3.4669,-1.6862,-.029;-.5454,-2.9505,-2.5086;-.0505,-2.3583,-3.0842;.3446,2.6409,2.9591;-.3828,2.2312,2.4434;-.0986,-2.8626,-1.6384;.2414,2.2749,3.8434;-3.0363,2.6097,-.4223;-2.5386,2.3258,-1.1967;3.1269,-2.3161,.6485;3.0441,-1.7845,1.4469;.4341,-.8481,3.5972;1.0728,-.4221,3.0001;-.2096,-.1536,3.7722;-2.5816,-1.2453,-1.8041;-1.9049,-1.9048,-2.0703;-2.1455,-.3994,-1.9621;3.9844,-.571,-1.2563;3.1735,-.4767,-1.7709;4.0532,.2778,-.7673;-1.4773,1.2866,1.4005;-2.0184,1.8519,.8041;-.7906,.9046,.8108;.5278,-2.4563,-.0878;1.4742,-2.4911,.1877;-.0175,-2.6201,.7208;-3.0158,-1.0287,.8911;-2.5099,-.2324,1.1469;-2.7797,-1.1709,-.0543;2.1004,.7892,1.8538;1.5601,.5425,1.0731;1.593,1.5248,2.2594;-1.0241,-2.6705,2.0913;-1.7749,-2.1594,1.7357;-.5307,-2.0331,2.6477;4.0319,1.7973,.1512;3.4804,2.328,-.4327;3.408,1.4923,.8427;-5.0362,.7113,-.1998;-4.4748,.0608,.2595;.3794,-.7661,-.2538;-5.0969,.37,-1.0987; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2102.5699236227 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 1.791e-02 Time for diagonalization 0.026 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 0.050 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5479,.7987,-1.5732;1.2991,-.0339,-2.4411;1.1687,2.0511,-1.4809;-.7192,1.0029,-2.191;.4184,.2211,-.2644;-3.7893,1.9818,-.3748;3.4669,-1.6862,-.029;-.5454,-2.9505,-2.5086;-.0505,-2.3583,-3.0842;.3446,2.6409,2.9591;-.3828,2.2312,2.4434;-.0986,-2.8626,-1.6384;.2414,2.2749,3.8434;-3.0363,2.6097,-.4223;-2.5386,2.3258,-1.1967;3.1269,-2.3161,.6485;3.0441,-1.7845,1.4469;.4341,-.8481,3.5972;1.0728,-.4221,3.0001;-.2096,-.1536,3.7722;-2.5816,-1.2453,-1.8041;-1.9049,-1.9048,-2.0703;-2.1455,-.3994,-1.9621;3.9844,-.571,-1.2563;3.1735,-.4767,-1.7709;4.0532,.2778,-.7673;-1.4773,1.2866,1.4005;-2.0184,1.8519,.8041;-.7906,.9046,.8108;.5278,-2.4563,-.0878;1.4742,-2.4911,.1877;-.0175,-2.6201,.7208;-3.0158,-1.0287,.8911;-2.5099,-.2324,1.1469;-2.7797,-1.1709,-.0543;2.1004,.7892,1.8538;1.5601,.5425,1.0731;1.593,1.5248,2.2594;-1.0241,-2.6705,2.0913;-1.7749,-2.1594,1.7357;-.5307,-2.0331,2.6477;4.0319,1.7973,.1512;3.4804,2.328,-.4327;3.408,1.4923,.8427;-5.0362,.7113,-.1998;-4.4748,.0608,.2595;.3794,-.7661,-.2538;-5.0969,.37,-1.0987; 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 3412 GEPOL Volume 2056.2858 GEPOL Surface-area 1507.0231 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.90210000 2102.56992362 -3570.47202362 -6244.39248692 2673.92046329 -0.15287273 -2926.64003422 1458.73793422 2.00628226 90.999739443699 90.999739443699 181.999478887397 -94.277515419538 -8.213253167324 -102.490768586862 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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O H H O H H O H H H 0.685551 -0.424864 -0.408567 -0.424189 -0.804991 0.456010 0.459054 -0.916001 0.456255 -0.913141 0.460832 0.468305 0.458816 -0.914964 0.453443 -0.916239 0.454322 -0.900334 0.453703 0.458757 -0.933668 0.451886 0.456146 -0.931145 0.459994 0.453137 -0.939325 0.457239 0.476997 -0.946975 0.464476 0.462939 -0.930735 0.450890 0.455365 -0.931394 0.470669 0.452764 -0.943175 0.448078 0.452314 -0.910184 0.455137 0.458986 -0.898380 0.451692 0.483931 0.460581 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3144 9.4249 9.4086 9.4242 8.8050 0.5440 0.5409 8.9160 0.5437 8.9131 0.5392 0.5317 0.5412 8.9150 0.5466 8.9162 0.5457 8.9003 0.5463 0.5412 8.9337 0.5481 0.5439 8.9311 0.5400 0.5469 8.9393 0.5428 0.5230 8.9470 0.5355 0.5371 8.9307 0.5491 0.5446 8.9314 0.5293 0.5472 8.9432 0.5519 0.5477 8.9102 0.5449 0.5410 8.8984 0.5483 0.5161 0.5394 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6856 -0.4249 -0.4086 -0.4242 -0.8050 0.4560 0.4591 -0.9160 0.4563 -0.9131 0.4608 0.4683 0.4588 -0.9150 0.4534 -0.9162 0.4543 -0.9003 0.4537 0.4588 -0.9337 0.4519 0.4561 -0.9311 0.4600 0.4531 -0.9393 0.4572 0.4770 -0.9470 0.4645 0.4629 -0.9307 0.4509 0.4554 -0.9314 0.4707 0.4528 -0.9432 0.4481 0.4523 -0.9102 0.4551 0.4590 -0.8984 0.4517 0.4839 0.4606 3.6839 0.9790 0.9892 0.9804 1.8471 0.8189 0.8173 1.6311 0.7809 1.6298 0.8119 0.8040 0.7758 1.6267 0.7903 1.6269 0.7834 1.6402 0.8165 0.7800 1.6084 0.8250 0.8033 1.6132 0.7987 0.8226 1.6505 0.8184 0.7942 1.6432 0.8122 0.8152 1.6457 0.8221 0.8199 1.6552 0.7999 0.8219 1.6004 0.8233 0.8209 1.6354 0.7855 0.8142 1.6445 0.8193 0.7891 0.7743 3.6839 0.9790 0.9892 0.9804 1.8471 0.8189 0.8173 1.6311 0.7809 1.6298 0.8119 0.8040 0.7758 1.6267 0.7903 1.6269 0.7834 1.6402 0.8165 0.7800 1.6084 0.8250 0.8033 1.6132 0.7987 0.8226 1.6505 0.8184 0.7942 1.6432 0.8122 0.8152 1.6457 0.8221 0.8199 1.6552 0.7999 0.8219 1.6004 0.8233 0.8209 1.6354 0.7855 0.8142 1.6445 0.8193 0.7891 0.7743 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8613 0.9395 0.8493 0.9136 0.1334 0.1279 0.6034 0.6696 0.1493 0.6541 0.1634 0.7708 0.6635 0.1586 0.6701 0.7725 0.1489 0.1389 0.1380 0.7615 0.1585 0.7700 0.1673 0.6986 0.7664 0.1403 0.1140 0.6684 0.7276 0.1549 0.7269 0.6685 0.1554 0.6584 0.6451 0.1362 0.6405 0.6301 0.1712 0.1811 0.6785 0.6606 0.1280 0.1236 0.6575 0.6706 0.1395 0.6934 0.6795 0.7664 0.6732 0.6935 0.7714 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 18 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024248535 -1467.755431242779 -6.46322 5.42076 -1.04246 -8.21128 9.41147 1.20019 19.02755 -17.94974 1.07781 1.92064 4.88187 Orca 5.0.4 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5479,.7987,-1.5732;1.2991,-.0339,-2.4411;1.1687,2.0511,-1.4809;-.7192,1.0029,-2.191;.4184,.2211,-.2644;-3.7893,1.9818,-.3748;3.4669,-1.6862,-.029;-.5454,-2.9505,-2.5086;-.0505,-2.3583,-3.0842;.3446,2.6409,2.9591;-.3828,2.2312,2.4434;-.0986,-2.8626,-1.6384;.2414,2.2749,3.8434;-3.0363,2.6097,-.4223;-2.5386,2.3258,-1.1967;3.1269,-2.3161,.6485;3.0441,-1.7845,1.4469;.4341,-.8481,3.5972;1.0728,-.4221,3.0001;-.2096,-.1536,3.7722;-2.5816,-1.2453,-1.8041;-1.9049,-1.9048,-2.0703;-2.1455,-.3994,-1.9621;3.9844,-.571,-1.2563;3.1735,-.4767,-1.7709;4.0532,.2778,-.7673;-1.4773,1.2866,1.4005;-2.0184,1.8519,.8041;-.7906,.9046,.8108;.5278,-2.4563,-.0878;1.4742,-2.4911,.1877;-.0175,-2.6201,.7208;-3.0158,-1.0287,.8911;-2.5099,-.2324,1.1469;-2.7797,-1.1709,-.0543;2.1004,.7892,1.8538;1.5601,.5425,1.0731;1.593,1.5248,2.2594;-1.0241,-2.6705,2.0913;-1.7749,-2.1594,1.7357;-.5307,-2.0331,2.6477;4.0319,1.7973,.1512;3.4804,2.328,-.4327;3.408,1.4923,.8427;-5.0362,.7113,-.1998;-4.4748,.0608,.2595;.3794,-.7661,-.2538;-5.0969,.37,-1.0987; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2102.5699236227 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 1.791e-02 Time for diagonalization 0.027 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 0.050 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5479,.7987,-1.5732;1.2991,-.0339,-2.4411;1.1687,2.0511,-1.4809;-.7192,1.0029,-2.191;.4184,.2211,-.2644;-3.7893,1.9818,-.3748;3.4669,-1.6862,-.029;-.5454,-2.9505,-2.5086;-.0505,-2.3583,-3.0842;.3446,2.6409,2.9591;-.3828,2.2312,2.4434;-.0986,-2.8626,-1.6384;.2414,2.2749,3.8434;-3.0363,2.6097,-.4223;-2.5386,2.3258,-1.1967;3.1269,-2.3161,.6485;3.0441,-1.7845,1.4469;.4341,-.8481,3.5972;1.0728,-.4221,3.0001;-.2096,-.1536,3.7722;-2.5816,-1.2453,-1.8041;-1.9049,-1.9048,-2.0703;-2.1455,-.3994,-1.9621;3.9844,-.571,-1.2563;3.1735,-.4767,-1.7709;4.0532,.2778,-.7673;-1.4773,1.2866,1.4005;-2.0184,1.8519,.8041;-.7906,.9046,.8108;.5278,-2.4563,-.0878;1.4742,-2.4911,.1877;-.0175,-2.6201,.7208;-3.0158,-1.0287,.8911;-2.5099,-.2324,1.1469;-2.7797,-1.1709,-.0543;2.1004,.7892,1.8538;1.5601,.5425,1.0731;1.593,1.5248,2.2594;-1.0241,-2.6705,2.0913;-1.7749,-2.1594,1.7357;-.5307,-2.0331,2.6477;4.0319,1.7973,.1512;3.4804,2.328,-.4327;3.408,1.4923,.8427;-5.0362,.7113,-.1998;-4.4748,.0608,.2595;.3794,-.7661,-.2538;-5.0969,.37,-1.0987; 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 3412 GEPOL Volume 2056.2858 GEPOL Surface-area 1507.0231 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.90212997 2102.56992362 -3570.47205360 -6244.39411649 2673.92206290 -0.15287228 -2926.64203621 1458.73990623 2.00628092 90.999739444805 90.999739444805 181.999478889610 -94.277572466864 -8.213255481270 -102.490827948133 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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