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:1.2734,1.3111,-.1006;2.0214,1.2019,1.0934;.8444,2.6478,-.2134;2.1373,1.0692,-1.2026;.187,.3717,-.1386;.2433,-3.5293,-.9211;1.9764,-2.1623,2.1585;3.0874,-1.7188,-1.037;2.9113,-1.8421,-.0789;-.8377,-.6772,2.1518;-.7796,.1469,2.691;2.898,-.784,-1.1875;-1.7648,-.7339,1.8197;-.2407,-3.7354,-.0882;.1028,-3.099,.5648;2.7322,-1.7609,1.6767;2.565,-.8116,1.7122;-.4578,1.6561,3.4707;.4795,1.745,3.2679;-.8999,2.305,2.874;-3.2919,-.78,.9797;-3.054,-1.4198,.267;-3.2264,.0812,.5423;.0504,1.5638,-3.703;-.2321,.697,-3.3363;.9152,1.7171,-3.306;-2.5214,-2.4701,-1.0045;-1.7779,-2.9734,-.6067;-2.0714,-1.8467,-1.6004;.6191,-2.6965,3.1622;.0039,-1.9938,2.8299;.2659,-3.5324,2.8079;-2.3048,1.7226,-.2746;-1.4669,1.2243,-.2283;-2.1801,2.294,-1.0661;-1.5356,3.3404,-2.3454;-.9148,3.8131,-1.7809;-.9716,2.7123,-2.8518;-.7189,-.7573,-2.4475;-.0925,-1.4936,-2.5937;-.437,-.3837,-1.5839;1.0834,-2.8596,-2.3439;1.8696,-2.4616,-1.8878;1.4367,-3.4569,-3.0163;-1.6857,3.4024,1.779;-1.9707,2.8106,1.046;-.0552,-.046,.7179;-.9467,3.8909,1.4019; 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 2114.9944519364 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 1.890e-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 0.074 sec Total time needed 0.101 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:1.2734,1.3111,-.1006;2.0214,1.2019,1.0934;.8444,2.6478,-.2134;2.1373,1.0692,-1.2026;.187,.3717,-.1386;.2433,-3.5293,-.9211;1.9764,-2.1623,2.1585;3.0874,-1.7188,-1.037;2.9113,-1.8421,-.0789;-.8377,-.6772,2.1518;-.7796,.1469,2.691;2.898,-.784,-1.1875;-1.7648,-.7339,1.8197;-.2407,-3.7354,-.0882;.1028,-3.099,.5648;2.7322,-1.7609,1.6767;2.565,-.8116,1.7122;-.4578,1.6561,3.4707;.4795,1.745,3.2679;-.8999,2.305,2.874;-3.2919,-.78,.9797;-3.054,-1.4198,.267;-3.2264,.0812,.5423;.0504,1.5638,-3.703;-.2321,.697,-3.3363;.9152,1.7171,-3.306;-2.5214,-2.4701,-1.0045;-1.7779,-2.9734,-.6067;-2.0714,-1.8467,-1.6004;.6191,-2.6965,3.1622;.0039,-1.9938,2.8299;.2659,-3.5324,2.8079;-2.3048,1.7226,-.2746;-1.4669,1.2243,-.2283;-2.1801,2.294,-1.0661;-1.5356,3.3404,-2.3454;-.9148,3.8131,-1.7809;-.9716,2.7123,-2.8518;-.7189,-.7573,-2.4475;-.0925,-1.4936,-2.5937;-.437,-.3837,-1.5839;1.0834,-2.8596,-2.3439;1.8696,-2.4616,-1.8878;1.4367,-3.4569,-3.0163;-1.6857,3.4024,1.779;-1.9707,2.8106,1.046;-.0552,-.046,.7179;-.9467,3.8909,1.4019; 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 3395 GEPOL Volume 2057.8149 GEPOL Surface-area 1496.2686 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89911087 2114.99445194 -3582.89356280 -6270.20903913 2687.31547632 -0.14664387 -2926.55797455 1458.65886368 2.00633476 91.000011970353 91.000011970353 182.000023940707 -94.270890083008 -8.213892207547 -102.484782290555 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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0.7710 0.6723 0.6630 0.1606 0.1543 0.7704 0.6626 0.6821 0.6518 0.1254 0.6189 0.7626 0.6564 0.7712 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.024101993 -1467.751940255540 -12.99819 14.93445 1.93626 -15.05036 14.43364 -0.61672 -0.09708 -0.82652 -0.92360 2.23215 5.67367 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:1.2752,1.3147,-.097;2.0208,1.2053,1.0992;.8507,2.6525,-.2135;2.1401,1.0659,-1.1976;.1855,.3783,-.1363;.2609,-3.5305,-.9144;1.9859,-2.1718,2.1604;3.0893,-1.7215,-1.0364;2.9109,-1.8411,-.0782;-.834,-.6789,2.1533;-.7749,.146,2.6912;2.8988,-.7875,-1.1911;-1.7606,-.7358,1.8193;-.242,-3.7285,-.0963;.0989,-3.0977,.5477;2.7359,-1.7606,1.6785;2.5583,-.8142,1.719;-.4577,1.6564,3.4689;.4788,1.7504,3.2662;-.9021,2.3039,2.8738;-3.2885,-.7811,.9819;-3.0558,-1.4187,.2665;-3.228,.0812,.5472;.0479,1.5626,-3.7061;-.2361,.6985,-3.3371;.9104,1.7139,-3.3061;-2.5287,-2.4693,-1.0051;-1.7863,-2.9742,-.611;-2.0747,-1.8448,-1.5966;.6181,-2.6981,3.1576;-.0051,-2.0076,2.8291;.2704,-3.5288,2.815;-2.309,1.7237,-.2765;-1.4712,1.2261,-.2298;-2.1816,2.2954,-1.0663;-1.5381,3.3383,-2.3486;-.9176,3.814,-1.7868;-.9722,2.7115,-2.8532;-.7178,-.7596,-2.4463;-.0848,-1.4912,-2.5866;-.4368,-.3762,-1.5869;1.0843,-2.8651,-2.3405;1.8714,-2.462,-1.8902;1.4341,-3.4573,-3.0141;-1.6829,3.4012,1.7775;-1.9688,2.8096,1.0445;-.0602,-.038,.7201;-.9435,3.8892,1.4015; 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 2114.6687495021 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 1.896e-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 0.046 sec Total time needed 0.073 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:1.2752,1.3147,-.097;2.0208,1.2053,1.0992;.8507,2.6525,-.2135;2.1401,1.0659,-1.1976;.1855,.3783,-.1363;.2609,-3.5305,-.9144;1.9859,-2.1718,2.1604;3.0893,-1.7215,-1.0364;2.9109,-1.8411,-.0782;-.834,-.6789,2.1533;-.7749,.146,2.6912;2.8988,-.7875,-1.1911;-1.7606,-.7358,1.8193;-.242,-3.7285,-.0963;.0989,-3.0977,.5477;2.7359,-1.7606,1.6785;2.5583,-.8142,1.719;-.4577,1.6564,3.4689;.4788,1.7504,3.2662;-.9021,2.3039,2.8738;-3.2885,-.7811,.9819;-3.0558,-1.4187,.2665;-3.228,.0812,.5472;.0479,1.5626,-3.7061;-.2361,.6985,-3.3371;.9104,1.7139,-3.3061;-2.5287,-2.4693,-1.0051;-1.7863,-2.9742,-.611;-2.0747,-1.8448,-1.5966;.6181,-2.6981,3.1576;-.0051,-2.0076,2.8291;.2704,-3.5288,2.815;-2.309,1.7237,-.2765;-1.4712,1.2261,-.2298;-2.1816,2.2954,-1.0663;-1.5381,3.3383,-2.3486;-.9176,3.814,-1.7868;-.9722,2.7115,-2.8532;-.7178,-.7596,-2.4463;-.0848,-1.4912,-2.5866;-.4368,-.3762,-1.5869;1.0843,-2.8651,-2.3405;1.8714,-2.462,-1.8902;1.4341,-3.4573,-3.0141;-1.6829,3.4012,1.7775;-1.9688,2.8096,1.0445;-.0602,-.038,.7201;-.9435,3.8892,1.4015; 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 3397 GEPOL Volume 2056.8319 GEPOL Surface-area 1496.4065 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89929546 2114.66874950 -3582.56804497 -6269.53512334 2686.96707837 -0.14636624 -2926.63880481 1458.73950935 2.00627925 91.000020181966 91.000020181966 182.000040363932 -94.281385647398 -8.214514968483 -102.495900615880 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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0.7071 0.1139 0.6548 0.7712 0.6726 0.6631 0.1607 0.1543 0.7706 0.6628 0.6824 0.6522 0.1255 0.6188 0.7626 0.6563 0.7711 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.024087540 -1467.752475416108 -13.02411 14.95240 1.92829 -15.06755 14.45204 -0.61550 -0.11534 -0.79735 -0.91269 2.22040 5.64380 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:1.2773,1.3195,-.0931;2.0205,1.209,1.1048;.8582,2.6587,-.2123;2.1436,1.0651,-1.1919;.1844,.3863,-.1333;.254,-3.5281,-.9197;1.985,-2.1749,2.1572;3.0923,-1.7221,-1.0353;2.9157,-1.841,-.0765;-.8314,-.6791,2.1528;-.772,.1449,2.6918;2.8991,-.7888,-1.1911;-1.7581,-.7365,1.8193;-.241,-3.7285,-.0993;.0983,-3.0915,.5359;2.7376,-1.7621,1.6814;2.5575,-.8166,1.7237;-.4575,1.6567,3.4675;.4787,1.7539,3.2658;-.9027,2.3034,2.8724;-3.287,-.7822,.9851;-3.0557,-1.4197,.2694;-3.2292,.0804,.5513;.0456,1.5623,-3.7095;-.2383,.6984,-3.3414;.907,1.712,-3.3072;-2.5346,-2.4682,-1.0059;-1.792,-2.9749,-.6153;-2.0784,-1.8433,-1.5954;.6189,-2.7057,3.1572;-.0025,-2.0156,2.8305;.2714,-3.5335,2.815;-2.3131,1.7258,-.2782;-1.4752,1.2286,-.2318;-2.185,2.2967,-1.0682;-1.5416,3.3375,-2.3523;-.9192,3.8153,-1.7946;-.9768,2.7094,-2.8562;-.7155,-.7598,-2.443;-.0834,-1.4926,-2.5803;-.4345,-.3747,-1.5847;1.0885,-2.8663,-2.3383;1.8763,-2.4689,-1.8849;1.4353,-3.4571,-3.0137;-1.6811,3.4006,1.7759;-1.969,2.8096,1.0431;-.0628,-.0307,.7223;-.9403,3.8869,1.4004; 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 2113.7586923039 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 1.900e-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 0.051 sec Total time needed 0.079 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:1.2773,1.3195,-.0931;2.0205,1.209,1.1048;.8582,2.6587,-.2123;2.1436,1.0651,-1.1919;.1844,.3863,-.1333;.254,-3.5281,-.9197;1.985,-2.1749,2.1572;3.0923,-1.7221,-1.0353;2.9157,-1.841,-.0765;-.8314,-.6791,2.1528;-.772,.1449,2.6918;2.8991,-.7888,-1.1911;-1.7581,-.7365,1.8193;-.241,-3.7285,-.0993;.0983,-3.0915,.5359;2.7376,-1.7621,1.6814;2.5575,-.8166,1.7237;-.4575,1.6567,3.4675;.4787,1.7539,3.2658;-.9027,2.3034,2.8724;-3.287,-.7822,.9851;-3.0557,-1.4197,.2694;-3.2292,.0804,.5513;.0456,1.5623,-3.7095;-.2383,.6984,-3.3414;.907,1.712,-3.3072;-2.5346,-2.4682,-1.0059;-1.792,-2.9749,-.6153;-2.0784,-1.8433,-1.5954;.6189,-2.7057,3.1572;-.0025,-2.0156,2.8305;.2714,-3.5335,2.815;-2.3131,1.7258,-.2782;-1.4752,1.2286,-.2318;-2.185,2.2967,-1.0682;-1.5416,3.3375,-2.3523;-.9192,3.8153,-1.7946;-.9768,2.7094,-2.8562;-.7155,-.7598,-2.443;-.0834,-1.4926,-2.5803;-.4345,-.3747,-1.5847;1.0885,-2.8663,-2.3383;1.8763,-2.4689,-1.8849;1.4353,-3.4571,-3.0137;-1.6811,3.4006,1.7759;-1.969,2.8096,1.0431;-.0628,-.0307,.7223;-.9403,3.8869,1.4004; 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 3401 GEPOL Volume 2057.3170 GEPOL Surface-area 1497.5167 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuenlabrada.ccc.uam.es:1991645] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.7s -1467.89906773 2113.75869230 -3581.65776003 -6267.69043081 2686.03267078 -0.14632666 -2926.65762669 1458.75855896 2.00626595 91.000034760062 91.000034760062 182.000069520123 -94.283862514575 -8.214442635809 -102.498305150384 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 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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 0.677739 -0.423148 -0.414442 -0.425660 -0.804956 0.460478 0.456871 -0.931768 0.459728 -0.940881 0.465200 0.464352 0.461592 -0.916860 0.446306 -0.929636 0.453329 -0.915388 0.457430 0.460458 -0.935388 0.454721 0.448411 -0.913269 0.460111 0.458103 -0.940023 0.449192 0.445435 -0.916758 0.469140 0.459048 -0.938116 0.465191 0.457181 -0.916040 0.453242 0.457431 -0.932745 0.460137 0.474767 -0.903792 0.474304 0.469128 -0.915267 0.459152 0.480562 0.455396 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 4.3223 9.4231 9.4144 9.4257 8.8050 0.5395 0.5431 8.9318 0.5403 8.9409 0.5348 0.5356 0.5384 8.9169 0.5537 8.9296 0.5467 8.9154 0.5426 0.5395 8.9354 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1.6297 0.7803 0.8155 1.6081 0.8219 0.8100 1.6333 0.8141 0.7833 1.6010 0.8250 0.8229 1.6316 0.8030 0.7764 1.6377 0.8027 0.8189 1.6253 0.7851 0.8185 1.6557 0.8116 0.7941 1.6849 0.7995 0.7655 1.6292 0.8176 0.7923 0.7819 3.7011 0.9790 0.9832 0.9759 1.8403 0.8137 0.8212 1.6174 0.8153 1.6513 0.8095 0.7957 0.8164 1.6200 0.7997 1.6091 0.7984 1.6297 0.7803 0.8155 1.6081 0.8219 0.8100 1.6333 0.8141 0.7833 1.6010 0.8250 0.8229 1.6316 0.8030 0.7764 1.6377 0.8027 0.8189 1.6253 0.7851 0.8185 1.6557 0.8116 0.7941 1.6849 0.7995 0.7655 1.6292 0.8176 0.7923 0.7819 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8745 0.9235 0.8473 0.9193 0.1128 0.1264 0.6158 0.6724 0.1389 0.6674 0.1529 0.6673 0.7178 0.1763 0.1489 0.6402 0.6405 0.1435 0.1616 0.1655 0.1718 0.7621 0.1465 0.7433 0.7674 0.6547 0.1611 0.6585 0.7330 0.1641 0.6682 0.7621 0.1555 0.1456 0.6796 0.7073 0.1137 0.6563 0.7713 0.6729 0.6632 0.1608 0.1542 0.7707 0.6629 0.6826 0.6528 0.1254 0.6187 0.7625 0.6562 0.7710 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.024065087 -1467.752547990801 -13.06670 14.97208 1.90537 -15.10176 14.48166 -0.62010 -0.16253 -0.76766 -0.93019 2.20912 5.61514 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:1.2802,1.3253,-.0885;2.0212,1.2132,1.1108;.8661,2.6658,-.2098;2.148,1.0665,-1.1855;.1841,.3956,-.1299;.2567,-3.5293,-.9214;1.9894,-2.1802,2.1596;3.0955,-1.7235,-1.0334;2.9181,-1.8427,-.0749;-.8285,-.6786,2.152;-.7693,.1448,2.6919;2.9021,-.7902,-1.1891;-1.7555,-.7368,1.8194;-.2451,-3.7265,-.1043;.0944,-3.0891,.5302;2.7391,-1.7639,1.6828;2.5554,-.8191,1.7288;-.457,1.6577,3.4668;.4791,1.756,3.2652;-.9022,2.3033,2.8706;-3.2858,-.7835,.989;-3.0575,-1.4202,.2717;-3.2306,.0798,.5568;.042,1.5604,-3.7136;-.2403,.697,-3.344;.903,1.7109,-3.3106;-2.5431,-2.4662,-1.0086;-1.8013,-2.9734,-.6184;-2.0838,-1.8411,-1.5955;.6198,-2.7152,3.1564;.0001,-2.0247,2.8314;.273,-3.542,2.8119;-2.3173,1.7282,-.2805;-1.4787,1.2323,-.2339;-2.1891,2.2988,-1.0708;-1.5464,3.3362,-2.3582;-.9237,3.8164,-1.8028;-.9809,2.7084,-2.8614;-.7135,-.7615,-2.438;-.0802,-1.4936,-2.5734;-.4322,-.373,-1.5815;1.093,-2.8689,-2.3361;1.8812,-2.4674,-1.8868;1.4378,-3.4585,-3.0133;-1.6794,3.3999,1.7739;-1.9694,2.8101,1.041;-.0633,-.0237,.7248;-.9377,3.885,1.3987; 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 2112.5518563514 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 1.904e-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 0.063 sec Total time needed 0.091 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:1.2802,1.3253,-.0885;2.0212,1.2132,1.1108;.8661,2.6658,-.2098;2.148,1.0665,-1.1855;.1841,.3956,-.1299;.2567,-3.5293,-.9214;1.9894,-2.1802,2.1596;3.0955,-1.7235,-1.0334;2.9181,-1.8427,-.0749;-.8285,-.6786,2.152;-.7693,.1448,2.6919;2.9021,-.7902,-1.1891;-1.7555,-.7368,1.8194;-.2451,-3.7265,-.1043;.0944,-3.0891,.5302;2.7391,-1.7639,1.6828;2.5554,-.8191,1.7288;-.457,1.6577,3.4668;.4791,1.756,3.2652;-.9022,2.3033,2.8706;-3.2858,-.7835,.989;-3.0575,-1.4202,.2717;-3.2306,.0798,.5568;.042,1.5604,-3.7136;-.2403,.697,-3.344;.903,1.7109,-3.3106;-2.5431,-2.4662,-1.0086;-1.8013,-2.9734,-.6184;-2.0838,-1.8411,-1.5955;.6198,-2.7152,3.1564;.0001,-2.0247,2.8314;.273,-3.542,2.8119;-2.3173,1.7282,-.2805;-1.4787,1.2323,-.2339;-2.1891,2.2988,-1.0708;-1.5464,3.3362,-2.3582;-.9237,3.8164,-1.8028;-.9809,2.7084,-2.8614;-.7135,-.7615,-2.438;-.0802,-1.4936,-2.5734;-.4322,-.373,-1.5815;1.093,-2.8689,-2.3361;1.8812,-2.4674,-1.8868;1.4378,-3.4585,-3.0133;-1.6794,3.3999,1.7739;-1.9694,2.8101,1.041;-.0633,-.0237,.7248;-.9377,3.885,1.3987; 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 3404 GEPOL Volume 2057.7945 GEPOL Surface-area 1498.8124 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89880181 2112.55185635 -3580.45065816 -6265.28453766 2684.83387950 -0.14631229 -2926.65595045 1458.75714864 2.00626674 91.000049589793 91.000049589793 182.000099179587 -94.283867316866 -8.214184307182 -102.498051624048 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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H H O H H H 0.677911 -0.423479 -0.414416 -0.425952 -0.805018 0.460415 0.456770 -0.931707 0.459801 -0.940909 0.464993 0.464227 0.461467 -0.916934 0.446132 -0.929186 0.453327 -0.915453 0.457305 0.460465 -0.935150 0.454776 0.448431 -0.912836 0.459987 0.458128 -0.939599 0.449070 0.445442 -0.916188 0.468795 0.459257 -0.938119 0.464900 0.457169 -0.915906 0.453296 0.457415 -0.932557 0.459999 0.474531 -0.903801 0.474379 0.469175 -0.915274 0.459124 0.480377 0.455418 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 4.3221 9.4235 9.4144 9.4260 8.8050 0.5396 0.5432 8.9317 0.5402 8.9409 0.5350 0.5358 0.5385 8.9169 0.5539 8.9292 0.5467 8.9155 0.5427 0.5395 8.9351 0.5452 0.5516 8.9128 0.5400 0.5419 8.9396 0.5509 0.5546 8.9162 0.5312 0.5407 8.9381 0.5351 0.5428 8.9159 0.5467 0.5426 8.9326 0.5400 0.5255 8.9038 0.5256 0.5308 8.9153 0.5409 0.5196 0.5446 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 0.6779 -0.4235 -0.4144 -0.4260 -0.8050 0.4604 0.4568 -0.9317 0.4598 -0.9409 0.4650 0.4642 0.4615 -0.9169 0.4461 -0.9292 0.4533 -0.9155 0.4573 0.4605 -0.9351 0.4548 0.4484 -0.9128 0.4600 0.4581 -0.9396 0.4491 0.4454 -0.9162 0.4688 0.4593 -0.9381 0.4649 0.4572 -0.9159 0.4533 0.4574 -0.9326 0.4600 0.4745 -0.9038 0.4744 0.4692 -0.9153 0.4591 0.4804 0.4554 3.7007 0.9785 0.9832 0.9754 1.8402 0.8137 0.8212 1.6174 0.8152 1.6512 0.8097 0.7958 0.8165 1.6198 0.7997 1.6095 0.7983 1.6296 0.7805 0.8155 1.6083 0.8219 0.8098 1.6338 0.8142 0.7830 1.6016 0.8250 0.8228 1.6322 0.8033 0.7762 1.6374 0.8030 0.8189 1.6254 0.7849 0.8185 1.6557 0.8117 0.7944 1.6849 0.7994 0.7655 1.6292 0.8177 0.7926 0.7819 3.7007 0.9785 0.9832 0.9754 1.8402 0.8137 0.8212 1.6174 0.8152 1.6512 0.8097 0.7958 0.8165 1.6198 0.7997 1.6095 0.7983 1.6296 0.7805 0.8155 1.6083 0.8219 0.8098 1.6338 0.8142 0.7830 1.6016 0.8250 0.8228 1.6322 0.8033 0.7762 1.6374 0.8030 0.8189 1.6254 0.7849 0.8185 1.6557 0.8117 0.7944 1.6849 0.7994 0.7655 1.6292 0.8177 0.7926 0.7819 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8742 0.9239 0.8475 0.9198 0.1129 0.1262 0.6154 0.6725 0.1391 0.6680 0.1525 0.6674 0.7181 0.1763 0.1487 0.6405 0.6407 0.1423 0.1623 0.1654 0.1717 0.7625 0.1459 0.7436 0.7674 0.6546 0.1612 0.6584 0.7334 0.1641 0.6689 0.7625 0.1554 0.1450 0.6804 0.7075 0.1136 0.6580 0.7712 0.6733 0.6634 0.1610 0.1540 0.7709 0.6631 0.6828 0.6534 0.1253 0.6186 0.7624 0.6561 0.7708 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.024032240 -1467.752596870546 -13.10061 15.00466 1.90404 -15.14556 14.51846 -0.62710 -0.20742 -0.72960 -0.93702 2.21284 5.62458 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:1.2896,1.3451,-.0741;2.0236,1.2288,1.1298;.8901,2.6892,-.2032;2.1628,1.0731,-1.1647;.1838,.4264,-.1186;.2543,-3.5297,-.9318;1.9996,-2.1964,2.1621;3.1065,-1.7264,-1.0263;2.9296,-1.8464,-.068;-.8184,-.678,2.1493;-.7602,.1432,2.6924;2.9103,-.7936,-1.1815;-1.7462,-.7378,1.8197;-.256,-3.723,-.1182;.0799,-3.0778,.5118;2.7454,-1.7702,1.6894;2.5516,-.8278,1.744;-.4544,1.659,3.4662;.4808,1.763,3.2634;-.9028,2.3008,2.8679;-3.2822,-.7866,1.0024;-3.0642,-1.4204,.2795;-3.2359,.0788,.5744;.0315,1.5521,-3.7282;-.2463,.6911,-3.3517;.8901,1.7081,-3.3216;-2.5688,-2.4592,-1.0156;-1.8299,-2.972,-.63;-2.1011,-1.8336,-1.5956;.6235,-2.7488,3.1523;.008,-2.0555,2.8339;.2784,-3.5726,2.7977;-2.3282,1.7386,-.2873;-1.488,1.2454,-.2397;-2.2008,2.3062,-1.0799;-1.5647,3.3291,-2.3844;-.937,3.8254,-1.8486;-1,2.6988,-2.8847;-.7072,-.7666,-2.4206;-.0711,-1.4971,-2.5509;-.4247,-.3676,-1.57;1.1089,-2.8735,-2.3314;1.8977,-2.4741,-1.8816;1.4481,-3.4614,-3.0128;-1.6784,3.3967,1.7746;-1.9678,2.8171,1.0332;-.0629,-.0011,.7328;-.9296,3.881,1.4126; 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 2108.2527163199 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 1.916e-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 0.051 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:1.2896,1.3451,-.0741;2.0236,1.2288,1.1298;.8901,2.6892,-.2032;2.1628,1.0731,-1.1647;.1838,.4264,-.1186;.2543,-3.5297,-.9318;1.9996,-2.1964,2.1621;3.1065,-1.7264,-1.0263;2.9296,-1.8464,-.068;-.8184,-.678,2.1493;-.7602,.1432,2.6924;2.9103,-.7936,-1.1815;-1.7462,-.7378,1.8197;-.256,-3.723,-.1182;.0799,-3.0778,.5118;2.7454,-1.7702,1.6894;2.5516,-.8278,1.744;-.4544,1.659,3.4662;.4808,1.763,3.2634;-.9028,2.3008,2.8679;-3.2822,-.7866,1.0024;-3.0642,-1.4204,.2795;-3.2359,.0788,.5744;.0315,1.5521,-3.7282;-.2463,.6911,-3.3517;.8901,1.7081,-3.3216;-2.5688,-2.4592,-1.0156;-1.8299,-2.972,-.63;-2.1011,-1.8336,-1.5956;.6235,-2.7488,3.1523;.008,-2.0555,2.8339;.2784,-3.5726,2.7977;-2.3282,1.7386,-.2873;-1.488,1.2454,-.2397;-2.2008,2.3062,-1.0799;-1.5647,3.3291,-2.3844;-.937,3.8254,-1.8486;-1,2.6988,-2.8847;-.7072,-.7666,-2.4206;-.0711,-1.4971,-2.5509;-.4247,-.3676,-1.57;1.1089,-2.8735,-2.3314;1.8977,-2.4741,-1.8816;1.4481,-3.4614,-3.0128;-1.6784,3.3967,1.7746;-1.9678,2.8171,1.0332;-.0629,-.0011,.7328;-.9296,3.881,1.4126; 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 2059.8792 GEPOL Surface-area 1504.3330 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89781427 2108.25271632 -3576.15053059 -6256.73345939 2680.58292879 -0.14641469 -2926.64988064 1458.75206637 2.00626957 91.000083987367 91.000083987367 182.000167974734 -94.282955956135 -8.213191003589 -102.496146959724 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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H H O H H H 0.678328 -0.424508 -0.414605 -0.426870 -0.805137 0.460281 0.456565 -0.931388 0.460027 -0.940982 0.464387 0.463712 0.461062 -0.917641 0.445753 -0.927646 0.453249 -0.915812 0.456899 0.460383 -0.934142 0.454953 0.448353 -0.911714 0.459667 0.458330 -0.938079 0.448681 0.445640 -0.914386 0.467781 0.459734 -0.938293 0.464108 0.457196 -0.915615 0.453582 0.457409 -0.931952 0.459730 0.473734 -0.904057 0.474620 0.469375 -0.915207 0.459046 0.479822 0.455627 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 4.3217 9.4245 9.4146 9.4269 8.8051 0.5397 0.5434 8.9314 0.5400 8.9410 0.5356 0.5363 0.5389 8.9176 0.5542 8.9276 0.5468 8.9158 0.5431 0.5396 8.9341 0.5450 0.5516 8.9117 0.5403 0.5417 8.9381 0.5513 0.5544 8.9144 0.5322 0.5403 8.9383 0.5359 0.5428 8.9156 0.5464 0.5426 8.9320 0.5403 0.5263 8.9041 0.5254 0.5306 8.9152 0.5410 0.5202 0.5444 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 0.6783 -0.4245 -0.4146 -0.4269 -0.8051 0.4603 0.4566 -0.9314 0.4600 -0.9410 0.4644 0.4637 0.4611 -0.9176 0.4458 -0.9276 0.4532 -0.9158 0.4569 0.4604 -0.9341 0.4550 0.4484 -0.9117 0.4597 0.4583 -0.9381 0.4487 0.4456 -0.9144 0.4678 0.4597 -0.9383 0.4641 0.4572 -0.9156 0.4536 0.4574 -0.9320 0.4597 0.4737 -0.9041 0.4746 0.4694 -0.9152 0.4590 0.4798 0.4556 3.7000 0.9768 0.9826 0.9737 1.8400 0.8138 0.8211 1.6175 0.8149 1.6507 0.8102 0.7961 0.8167 1.6184 0.7995 1.6111 0.7977 1.6290 0.7811 0.8156 1.6091 0.8217 0.8092 1.6349 0.8142 0.7822 1.6038 0.8250 0.8224 1.6337 0.8042 0.7759 1.6362 0.8038 0.8187 1.6255 0.7840 0.8184 1.6558 0.8120 0.7952 1.6845 0.7992 0.7654 1.6293 0.8179 0.7933 0.7817 3.7000 0.9768 0.9826 0.9737 1.8400 0.8138 0.8211 1.6175 0.8149 1.6507 0.8102 0.7961 0.8167 1.6184 0.7995 1.6111 0.7977 1.6290 0.7811 0.8156 1.6091 0.8217 0.8092 1.6349 0.8142 0.7822 1.6038 0.8250 0.8224 1.6337 0.8042 0.7759 1.6362 0.8038 0.8187 1.6255 0.7840 0.8184 1.6558 0.8120 0.7952 1.6845 0.7992 0.7654 1.6293 0.8179 0.7933 0.7817 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8735 0.9252 0.8481 0.9214 0.1131 0.1255 0.6142 0.6724 0.1395 0.6696 0.1510 0.6675 0.7190 0.1764 0.1484 0.6416 0.6416 0.1381 0.1644 0.1650 0.1712 0.7636 0.1433 0.7450 0.7673 0.6541 0.1619 0.6585 0.7351 0.1639 0.6707 0.7634 0.1551 0.1435 0.6831 0.7080 0.1131 0.6630 0.7708 0.6742 0.6640 0.1616 0.1534 0.7717 0.6634 0.6832 0.6553 0.1249 0.6184 0.7621 0.6557 0.7705 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.023915217 -1467.752660448456 -13.22071 15.10417 1.88346 -15.29422 14.65019 -0.64403 -0.35948 -0.61242 -0.97190 2.21513 5.63041 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:1.289,1.3443,-.0756;2.0229,1.2278,1.128;.8877,2.6879,-.204;2.1624,1.0745,-1.1659;.184,.4251,-.1204;.2514,-3.5287,-.9306;1.9983,-2.1959,2.1607;3.1058,-1.7251,-1.0256;2.9286,-1.8457,-.0674;-.8176,-.679,2.1494;-.7601,.1417,2.6934;2.9105,-.792,-1.1799;-1.7454,-.7381,1.8199;-.2565,-3.7245,-.1156;.0773,-3.0805,.5174;2.7451,-1.7696,1.6893;2.5523,-.827,1.7427;-.4546,1.6584,3.4674;.4806,1.762,3.2639;-.904,2.3002,2.8696;-3.2821,-.7852,1.0015;-3.0645,-1.4186,.2781;-3.2362,.08,.5728;.0314,1.5502,-3.7273;-.2447,.6891,-3.3489;.8912,1.7093,-3.3243;-2.5654,-2.4586,-1.015;-1.8276,-2.974,-.6297;-2.0982,-1.8324,-1.5947;.6234,-2.749,3.1509;.0084,-2.0533,2.8331;.278,-3.5713,2.7909;-2.3247,1.7402,-.2865;-1.485,1.2463,-.2377;-2.1982,2.3055,-1.0809;-1.565,3.3289,-2.3858;-.9391,3.8241,-1.8476;-.9996,2.6982,-2.8853;-.7077,-.7663,-2.4209;-.0728,-1.4977,-2.5519;-.4252,-.3676,-1.5701;1.1078,-2.8724,-2.3314;1.8964,-2.4735,-1.8805;1.4488,-3.4602,-3.0123;-1.6786,3.3984,1.7761;-1.969,2.8165,1.037;-.0609,-.0039,.7308;-.9306,3.8815,1.4111; 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 2108.5620402699 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 1.914e-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 0.063 sec Total time needed 0.091 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:1.289,1.3443,-.0756;2.0229,1.2278,1.128;.8877,2.6879,-.204;2.1624,1.0745,-1.1659;.184,.4251,-.1204;.2514,-3.5287,-.9306;1.9983,-2.1959,2.1607;3.1058,-1.7251,-1.0256;2.9286,-1.8457,-.0674;-.8176,-.679,2.1494;-.7601,.1417,2.6934;2.9105,-.792,-1.1799;-1.7454,-.7381,1.8199;-.2565,-3.7245,-.1156;.0773,-3.0805,.5174;2.7451,-1.7696,1.6893;2.5523,-.827,1.7427;-.4546,1.6584,3.4674;.4806,1.762,3.2639;-.904,2.3002,2.8696;-3.2821,-.7852,1.0015;-3.0645,-1.4186,.2781;-3.2362,.08,.5728;.0314,1.5502,-3.7273;-.2447,.6891,-3.3489;.8912,1.7093,-3.3243;-2.5654,-2.4586,-1.015;-1.8276,-2.974,-.6297;-2.0982,-1.8324,-1.5947;.6234,-2.749,3.1509;.0084,-2.0533,2.8331;.278,-3.5713,2.7909;-2.3247,1.7402,-.2865;-1.485,1.2463,-.2377;-2.1982,2.3055,-1.0809;-1.565,3.3289,-2.3858;-.9391,3.8241,-1.8476;-.9996,2.6982,-2.8853;-.7077,-.7663,-2.4209;-.0728,-1.4977,-2.5519;-.4252,-.3676,-1.5701;1.1078,-2.8724,-2.3314;1.8964,-2.4735,-1.8805;1.4488,-3.4602,-3.0123;-1.6786,3.3984,1.7761;-1.969,2.8165,1.037;-.0609,-.0039,.7308;-.9306,3.8815,1.4111; 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 3407 GEPOL Volume 2059.6800 GEPOL Surface-area 1503.7854 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89797823 2108.56204027 -3576.46001850 -6257.34194809 2680.88192959 -0.14642799 -2926.64131293 1458.74333470 2.00627571 91.000084091706 91.000084091706 182.000168183411 -94.282090729472 -8.213245879921 -102.495336609393 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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H H O H H H 0.677676 -0.424310 -0.414602 -0.426447 -0.804773 0.460280 0.456544 -0.931442 0.460002 -0.940656 0.464367 0.463702 0.461066 -0.917402 0.445734 -0.927719 0.453244 -0.915782 0.456913 0.460335 -0.934112 0.454926 0.448251 -0.911907 0.459800 0.458301 -0.938455 0.448676 0.445714 -0.914558 0.467863 0.459726 -0.938366 0.464255 0.457019 -0.915636 0.453546 0.457416 -0.932098 0.459877 0.473922 -0.904057 0.474556 0.469387 -0.915256 0.459060 0.479849 0.455568 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 4.3223 9.4243 9.4146 9.4264 8.8048 0.5397 0.5435 8.9314 0.5400 8.9407 0.5356 0.5363 0.5389 8.9174 0.5543 8.9277 0.5468 8.9158 0.5431 0.5397 8.9341 0.5451 0.5517 8.9119 0.5402 0.5417 8.9385 0.5513 0.5543 8.9146 0.5321 0.5403 8.9384 0.5357 0.5430 8.9156 0.5465 0.5426 8.9321 0.5401 0.5261 8.9041 0.5254 0.5306 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0.6624 0.7707 0.6738 0.6641 0.1615 0.1535 0.7717 0.6633 0.6830 0.6549 0.1250 0.6185 0.7621 0.6558 0.7705 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.023923569 -1467.752702023605 -13.21592 15.09739 1.88147 -15.29325 14.64425 -0.64900 -0.34900 -0.62320 -0.97219 2.21501 5.63012 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:1.2913,1.3507,-.0739;2.0213,1.2322,1.1316;.8932,2.6951,-.2053;2.1679,1.0785,-1.16;.1835,.4357,-.1201;.2456,-3.5303,-.9305;2.0008,-2.2026,2.1587;3.1085,-1.7231,-1.0208;2.9313,-1.8447,-.0626;-.8111,-.683,2.1485;-.7548,.1358,2.6954;2.9133,-.7899,-1.1738;-1.7395,-.7403,1.8202;-.2639,-3.7258,-.1159;.0628,-3.0802,.5202;2.7467,-1.7699,1.6912;2.5501,-.8283,1.7473;-.4547,1.6561,3.4697;.4803,1.7622,3.2665;-.9065,2.2969,2.8723;-3.2804,-.783,1.0045;-3.066,-1.4147,.2787;-3.2375,.0824,.5757;.0273,1.5415,-3.7317;-.2448,.6816,-3.3466;.8879,1.7094,-3.3339;-2.5677,-2.4537,-1.0176;-1.8342,-2.9761,-.6325;-2.097,-1.8255,-1.5925;.6246,-2.7624,3.1451;.0115,-2.0625,2.8288;.2802,-3.5809,2.7727;-2.3208,1.7469,-.2864;-1.4804,1.2542,-.2353;-2.1975,2.3085,-1.0839;-1.5739,3.3224,-2.3993;-.9487,3.8275,-1.8693;-1.0075,2.6902,-2.8963;-.7058,-.7673,-2.4144;-.0717,-1.4995,-2.544;-.4233,-.364,-1.5657;1.1109,-2.8722,-2.3275;1.8996,-2.4736,-1.8762;1.4534,-3.4575,-3.0106;-1.6796,3.3996,1.7809;-1.9708,2.8221,1.0386;-.0567,-.0001,.7289;-.9296,3.8816,1.4186; 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 2107.7289866821 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 1.913e-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 0.056 sec Total time needed 0.083 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:1.2913,1.3507,-.0739;2.0213,1.2322,1.1316;.8932,2.6951,-.2053;2.1679,1.0785,-1.16;.1835,.4357,-.1201;.2456,-3.5303,-.9305;2.0008,-2.2026,2.1587;3.1085,-1.7231,-1.0208;2.9313,-1.8447,-.0626;-.8111,-.683,2.1485;-.7548,.1358,2.6954;2.9133,-.7899,-1.1738;-1.7395,-.7403,1.8202;-.2639,-3.7258,-.1159;.0628,-3.0802,.5202;2.7467,-1.7699,1.6912;2.5501,-.8283,1.7473;-.4547,1.6561,3.4697;.4803,1.7622,3.2665;-.9065,2.2969,2.8723;-3.2804,-.783,1.0045;-3.066,-1.4147,.2787;-3.2375,.0824,.5757;.0273,1.5415,-3.7317;-.2448,.6816,-3.3466;.8879,1.7094,-3.3339;-2.5677,-2.4537,-1.0176;-1.8342,-2.9761,-.6325;-2.097,-1.8255,-1.5925;.6246,-2.7624,3.1451;.0115,-2.0625,2.8288;.2802,-3.5809,2.7727;-2.3208,1.7469,-.2864;-1.4804,1.2542,-.2353;-2.1975,2.3085,-1.0839;-1.5739,3.3224,-2.3993;-.9487,3.8275,-1.8693;-1.0075,2.6902,-2.8963;-.7058,-.7673,-2.4144;-.0717,-1.4995,-2.544;-.4233,-.364,-1.5657;1.1109,-2.8722,-2.3275;1.8996,-2.4736,-1.8762;1.4534,-3.4575,-3.0106;-1.6796,3.3996,1.7809;-1.9708,2.8221,1.0386;-.0567,-.0001,.7289;-.9296,3.8816,1.4186; 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 3409 GEPOL Volume 2059.8802 GEPOL Surface-area 1504.8230 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89792779 2107.72898668 -3575.62691447 -6255.69059206 2680.06367759 -0.14657828 -2926.63494678 1458.73701899 2.00628003 91.000090808283 91.000090808283 182.000181616566 -94.281232812089 -8.213132236777 -102.494365048866 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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H H O H H H 0.677159 -0.424291 -0.414880 -0.425908 -0.804199 0.460400 0.456456 -0.931699 0.460019 -0.940142 0.464244 0.463522 0.460961 -0.917454 0.445908 -0.927306 0.453308 -0.915881 0.456838 0.460179 -0.933725 0.454807 0.447972 -0.912257 0.460056 0.458451 -0.939058 0.448623 0.445953 -0.914491 0.467851 0.459699 -0.939059 0.464499 0.456864 -0.915654 0.453768 0.457432 -0.932121 0.460108 0.474158 -0.904042 0.474460 0.469389 -0.915298 0.459071 0.479813 0.455501 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 4.3228 9.4243 9.4149 9.4259 8.8042 0.5396 0.5435 8.9317 0.5400 8.9401 0.5358 0.5365 0.5390 8.9175 0.5541 8.9273 0.5467 8.9159 0.5432 0.5398 8.9337 0.5452 0.5520 8.9123 0.5399 0.5415 8.9391 0.5514 0.5540 8.9145 0.5321 0.5403 8.9391 0.5355 0.5431 8.9157 0.5462 0.5426 8.9321 0.5399 0.5258 8.9040 0.5255 0.5306 8.9153 0.5409 0.5202 0.5445 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 0.6772 -0.4243 -0.4149 -0.4259 -0.8042 0.4604 0.4565 -0.9317 0.4600 -0.9401 0.4642 0.4635 0.4610 -0.9175 0.4459 -0.9273 0.4533 -0.9159 0.4568 0.4602 -0.9337 0.4548 0.4480 -0.9123 0.4601 0.4585 -0.9391 0.4486 0.4460 -0.9145 0.4679 0.4597 -0.9391 0.4645 0.4569 -0.9157 0.4538 0.4574 -0.9321 0.4601 0.4742 -0.9040 0.4745 0.4694 -0.9153 0.4591 0.4798 0.4555 3.7016 0.9769 0.9819 0.9749 1.8414 0.8137 0.8212 1.6170 0.8150 1.6518 0.8103 0.7963 0.8167 1.6186 0.7996 1.6115 0.7976 1.6287 0.7812 0.8158 1.6093 0.8218 0.8094 1.6342 0.8140 0.7818 1.6025 0.8250 0.8224 1.6340 0.8040 0.7761 1.6350 0.8036 0.8191 1.6254 0.7835 0.8184 1.6562 0.8118 0.7948 1.6844 0.7993 0.7654 1.6292 0.8179 0.7932 0.7818 3.7016 0.9769 0.9819 0.9749 1.8414 0.8137 0.8212 1.6170 0.8150 1.6518 0.8103 0.7963 0.8167 1.6186 0.7996 1.6115 0.7976 1.6287 0.7812 0.8158 1.6093 0.8218 0.8094 1.6342 0.8140 0.7818 1.6025 0.8250 0.8224 1.6340 0.8040 0.7761 1.6350 0.8036 0.8191 1.6254 0.7835 0.8184 1.6562 0.8118 0.7948 1.6844 0.7993 0.7654 1.6292 0.8179 0.7932 0.7818 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8741 0.9254 0.8504 0.9205 0.1141 0.1260 0.6152 0.6725 0.1388 0.6694 0.1513 0.6669 0.7193 0.1763 0.1492 0.6424 0.6424 0.1384 0.1633 0.1643 0.1705 0.7628 0.1435 0.7452 0.7673 0.6545 0.1617 0.6588 0.7359 0.1638 0.6692 0.7637 0.1554 0.1445 0.6829 0.7067 0.1141 0.6624 0.7705 0.6730 0.6641 0.1616 0.1537 0.7719 0.6630 0.6825 0.6543 0.1252 0.6187 0.7621 0.6557 0.7706 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.023898803 -1467.752743491933 -13.24765 15.12693 1.87928 -15.33830 14.69011 -0.64819 -0.37962 -0.60434 -0.98396 2.21811 5.63800 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:1.2931,1.3579,-.0725;2.0195,1.2388,1.1347;.8969,2.7027,-.207;2.1724,1.0833,-1.155;.1826,.4459,-.1194;.2394,-3.531,-.9306;2.0007,-2.2065,2.1564;3.1098,-1.7211,-1.0156;2.933,-1.8429,-.0571;-.805,-.6888,2.1478;-.7494,.1293,2.6955;2.9153,-.7877,-1.1681;-1.7334,-.744,1.8195;-.272,-3.7281,-.1179;.0487,-3.0819,.52;2.7477,-1.7712,1.6936;2.5502,-.8301,1.7511;-.4555,1.6526,3.4719;.4795,1.7608,3.2701;-.9078,2.2941,2.8758;-3.2788,-.7796,1.0064;-3.065,-1.4114,.2808;-3.2343,.0854,.5773;.0218,1.5324,-3.7365;-.2446,.6734,-3.3445;.8846,1.7079,-3.347;-2.5693,-2.4477,-1.02;-1.8398,-2.9757,-.6347;-2.0944,-1.8198,-1.5918;.6252,-2.774,3.1391;.0137,-2.072,2.8237;.2821,-3.5893,2.7591;-2.3165,1.7545,-.2856;-1.4756,1.2622,-.2327;-2.196,2.3109,-1.0872;-1.5825,3.3156,-2.4139;-.9585,3.8288,-1.8905;-1.0146,2.6816,-2.9072;-.7033,-.7669,-2.4074;-.07,-1.4998,-2.5373;-.4195,-.3615,-1.5601;1.1126,-2.8711,-2.3238;1.9003,-2.4739,-1.8695;1.4576,-3.4539,-3.0076;-1.6811,3.4013,1.7871;-1.9711,2.8256,1.0428;-.0517,.0033,.7274;-.9294,3.8824,1.4272; 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 2107.0588109293 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 1.914e-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 0.062 sec Total time needed 0.089 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:1.2931,1.3579,-.0725;2.0195,1.2388,1.1347;.8969,2.7027,-.207;2.1724,1.0833,-1.155;.1826,.4459,-.1194;.2394,-3.531,-.9306;2.0007,-2.2065,2.1564;3.1098,-1.7211,-1.0156;2.933,-1.8429,-.0571;-.805,-.6888,2.1478;-.7494,.1293,2.6955;2.9153,-.7877,-1.1681;-1.7334,-.744,1.8195;-.272,-3.7281,-.1179;.0487,-3.0819,.52;2.7477,-1.7712,1.6936;2.5502,-.8301,1.7511;-.4555,1.6526,3.4719;.4795,1.7608,3.2701;-.9078,2.2941,2.8758;-3.2788,-.7796,1.0064;-3.065,-1.4114,.2808;-3.2343,.0854,.5773;.0218,1.5324,-3.7365;-.2446,.6734,-3.3445;.8846,1.7079,-3.347;-2.5693,-2.4477,-1.02;-1.8398,-2.9757,-.6347;-2.0944,-1.8198,-1.5918;.6252,-2.774,3.1391;.0137,-2.072,2.8237;.2821,-3.5893,2.7591;-2.3165,1.7545,-.2856;-1.4756,1.2622,-.2327;-2.196,2.3109,-1.0872;-1.5825,3.3156,-2.4139;-.9585,3.8288,-1.8905;-1.0146,2.6816,-2.9072;-.7033,-.7669,-2.4074;-.07,-1.4998,-2.5373;-.4195,-.3615,-1.5601;1.1126,-2.8711,-2.3238;1.9003,-2.4739,-1.8695;1.4576,-3.4539,-3.0076;-1.6811,3.4013,1.7871;-1.9711,2.8256,1.0428;-.0517,.0033,.7274;-.9294,3.8824,1.4272; 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 3418 GEPOL Volume 2059.7998 GEPOL Surface-area 1505.6132 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89786124 2107.05881093 -3574.95667217 -6254.33511806 2679.37844588 -0.14684642 -2926.63748339 1458.73962215 2.00627819 91.000090526688 91.000090526688 182.000181053377 -94.281772715740 -8.213184852805 -102.494957568545 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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49.0308 49.0517 49.0697 49.1220 49.1801 49.2718 49.3245 49.4151 49.4636 49.6482 49.9044 50.1423 50.3962 50.4684 50.7589 51.1889 51.2879 51.6760 51.8405 51.9966 52.5252 52.6857 53.0064 53.1833 53.3398 53.5820 53.9634 54.3526 54.5924 54.6811 55.0246 55.2955 55.5814 55.9368 56.6323 57.2944 58.2169 63.8603 66.1760 67.0792 67.6318 67.7968 67.9286 68.3805 68.6067 69.0548 69.1912 69.3293 69.5348 69.8102 70.0584 70.1462 70.9726 71.5608 72.0309 72.4425 74.0183 74.2140 74.4439 74.5289 74.6506 74.7412 74.9053 74.9789 75.3009 75.3652 75.4898 75.6440 75.8847 76.0036 77.0078 85.7073 87.7366 89.0846 89.5289 271.1282 687.6491 688.4810 689.9773 690.2452 690.8040 692.6649 693.3401 694.4297 695.0903 695.3545 696.0086 696.2903 696.5575 697.1448 698.3552 890.7866 891.4624 899.0985 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.677094 -0.424296 -0.415095 -0.425425 -0.803901 0.460439 0.456396 -0.931935 0.460081 -0.939737 0.464126 0.463316 0.460794 -0.917298 0.446009 -0.926819 0.453326 -0.915855 0.456754 0.460002 -0.933574 0.454732 0.447670 -0.912615 0.460387 0.458522 -0.939560 0.448561 0.446121 -0.914376 0.467927 0.459588 -0.939641 0.464885 0.456643 -0.915739 0.453858 0.457478 -0.932193 0.460400 0.474407 -0.904036 0.474375 0.469382 -0.915408 0.459090 0.479721 0.455418 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 4.3229 9.4243 9.4151 9.4254 8.8039 0.5396 0.5436 8.9319 0.5399 8.9397 0.5359 0.5367 0.5392 8.9173 0.5540 8.9268 0.5467 8.9159 0.5432 0.5400 8.9336 0.5453 0.5523 8.9126 0.5396 0.5415 8.9396 0.5514 0.5539 8.9144 0.5321 0.5404 8.9396 0.5351 0.5434 8.9157 0.5461 0.5425 8.9322 0.5396 0.5256 8.9040 0.5256 0.5306 8.9154 0.5409 0.5203 0.5446 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 0.6771 -0.4243 -0.4151 -0.4254 -0.8039 0.4604 0.4564 -0.9319 0.4601 -0.9397 0.4641 0.4633 0.4608 -0.9173 0.4460 -0.9268 0.4533 -0.9159 0.4568 0.4600 -0.9336 0.4547 0.4477 -0.9126 0.4604 0.4585 -0.9396 0.4486 0.4461 -0.9144 0.4679 0.4596 -0.9396 0.4649 0.4566 -0.9157 0.4539 0.4575 -0.9322 0.4604 0.4744 -0.9040 0.4744 0.4694 -0.9154 0.4591 0.4797 0.4554 3.7018 0.9768 0.9814 0.9754 1.8421 0.8137 0.8214 1.6167 0.8149 1.6522 0.8104 0.7964 0.8168 1.6189 0.7995 1.6121 0.7973 1.6286 0.7813 0.8160 1.6092 0.8219 0.8097 1.6337 0.8137 0.7814 1.6020 0.8251 0.8224 1.6342 0.8039 0.7763 1.6342 0.8032 0.8194 1.6253 0.7832 0.8184 1.6567 0.8116 0.7946 1.6844 0.7994 0.7653 1.6291 0.8178 0.7933 0.7818 3.7018 0.9768 0.9814 0.9754 1.8421 0.8137 0.8214 1.6167 0.8149 1.6522 0.8104 0.7964 0.8168 1.6189 0.7995 1.6121 0.7973 1.6286 0.7813 0.8160 1.6092 0.8219 0.8097 1.6337 0.8137 0.7814 1.6020 0.8251 0.8224 1.6342 0.8039 0.7763 1.6342 0.8032 0.8194 1.6253 0.7832 0.8184 1.6567 0.8116 0.7946 1.6844 0.7994 0.7653 1.6291 0.8178 0.7933 0.7818 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8747 0.9257 0.8521 0.9190 0.1149 0.1265 0.6161 0.6728 0.1385 0.6692 0.1515 0.6663 0.7196 0.1763 0.1498 0.6430 0.6430 0.1384 0.1625 0.1639 0.1700 0.7626 0.1435 0.7457 0.7674 0.6548 0.1615 0.6590 0.7363 0.1637 0.6680 0.7641 0.1558 0.1453 0.6830 0.7060 0.1148 0.6623 0.7705 0.6720 0.6643 0.1618 0.1539 0.7721 0.6627 0.6819 0.6536 0.1255 0.6189 0.7622 0.6557 0.7708 0 1 0 2 0 3 0 4 4 33 4 40 4 46 5 13 5 41 6 15 6 29 7 8 7 11 7 42 8 15 9 10 9 12 9 30 9 46 10 17 12 20 13 14 13 27 15 16 17 18 17 19 19 44 20 21 20 22 21 26 23 24 23 25 23 37 24 38 26 27 26 28 28 38 29 30 29 31 32 33 32 34 32 45 34 35 35 36 35 37 38 39 38 40 39 41 41 42 41 43 44 45 44 47 -0.023880628 -1467.752762229020 -13.25668 15.15348 1.89680 -15.39812 14.74117 -0.65695 -0.40284 -0.58933 -0.99217 2.23916 5.69149 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:1.2931,1.3579,-.0725;2.0195,1.2388,1.1347;.8969,2.7027,-.207;2.1724,1.0833,-1.155;.1826,.4459,-.1194;.2394,-3.531,-.9306;2.0007,-2.2065,2.1564;3.1098,-1.7211,-1.0156;2.933,-1.8429,-.0571;-.805,-.6888,2.1478;-.7494,.1293,2.6955;2.9153,-.7877,-1.1681;-1.7334,-.744,1.8195;-.272,-3.7281,-.1179;.0487,-3.0819,.52;2.7477,-1.7712,1.6936;2.5502,-.8301,1.7511;-.4555,1.6526,3.4719;.4795,1.7608,3.2701;-.9078,2.2941,2.8758;-3.2788,-.7796,1.0064;-3.065,-1.4114,.2808;-3.2343,.0854,.5773;.0218,1.5324,-3.7365;-.2446,.6734,-3.3445;.8846,1.7079,-3.347;-2.5693,-2.4477,-1.02;-1.8398,-2.9757,-.6347;-2.0944,-1.8198,-1.5918;.6252,-2.774,3.1391;.0137,-2.072,2.8237;.2821,-3.5893,2.7591;-2.3165,1.7545,-.2856;-1.4756,1.2622,-.2327;-2.196,2.3109,-1.0872;-1.5825,3.3156,-2.4139;-.9585,3.8288,-1.8905;-1.0146,2.6816,-2.9072;-.7033,-.7669,-2.4074;-.07,-1.4998,-2.5373;-.4195,-.3615,-1.5601;1.1126,-2.8711,-2.3238;1.9003,-2.4739,-1.8695;1.4576,-3.4539,-3.0076;-1.6811,3.4013,1.7871;-1.9711,2.8256,1.0428;-.0517,.0033,.7274;-.9294,3.8824,1.4272; 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 2107.0588109293 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 1.914e-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 0.025 sec Total time needed 0.052 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:1.2931,1.3579,-.0725;2.0195,1.2388,1.1347;.8969,2.7027,-.207;2.1724,1.0833,-1.155;.1826,.4459,-.1194;.2394,-3.531,-.9306;2.0007,-2.2065,2.1564;3.1098,-1.7211,-1.0156;2.933,-1.8429,-.0571;-.805,-.6888,2.1478;-.7494,.1293,2.6955;2.9153,-.7877,-1.1681;-1.7334,-.744,1.8195;-.272,-3.7281,-.1179;.0487,-3.0819,.52;2.7477,-1.7712,1.6936;2.5502,-.8301,1.7511;-.4555,1.6526,3.4719;.4795,1.7608,3.2701;-.9078,2.2941,2.8758;-3.2788,-.7796,1.0064;-3.065,-1.4114,.2808;-3.2343,.0854,.5773;.0218,1.5324,-3.7365;-.2446,.6734,-3.3445;.8846,1.7079,-3.347;-2.5693,-2.4477,-1.02;-1.8398,-2.9757,-.6347;-2.0944,-1.8198,-1.5918;.6252,-2.774,3.1391;.0137,-2.072,2.8237;.2821,-3.5893,2.7591;-2.3165,1.7545,-.2856;-1.4756,1.2622,-.2327;-2.196,2.3109,-1.0872;-1.5825,3.3156,-2.4139;-.9585,3.8288,-1.8905;-1.0146,2.6816,-2.9072;-.7033,-.7669,-2.4074;-.07,-1.4998,-2.5373;-.4195,-.3615,-1.5601;1.1126,-2.8711,-2.3238;1.9003,-2.4739,-1.8695;1.4576,-3.4539,-3.0076;-1.6811,3.4013,1.7871;-1.9711,2.8256,1.0428;-.0517,.0033,.7274;-.9294,3.8824,1.4272; 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 3418 GEPOL Volume 2059.7998 GEPOL Surface-area 1505.6132 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89784527 2107.05881093 -3574.95665620 -6254.33446430 2679.37780810 -0.14684557 -2926.63638526 1458.73854000 2.00627892 91.000090530095 91.000090530095 182.000181060190 -94.281743817964 -8.213183770006 -102.494927587970 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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