Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.6958,.4053,1.1031;-.4102,2.0455,-1.3043;-2.3139,-1.095,1.0453;-.2467,1.2213,1.6313;.141,1.4848,.7778;1.8399,-3.4404,.2824;2.1902,-4.3309,.1965;.4891,.8522,2.1616;1.0682,-3.4288,-.2927;.5186,1.8814,-1.0159;1.0445,2.6705,-1.2918;-1.3486,-1.2206,1.1023;-.9814,-.3194,1.2587;-.8487,-1.7369,-1.5032;-1.6393,-1.3164,-1.8986;-2.1905,1.9363,1.3422;1.1462,-.3316,-2.0773;.322,-.9319,-1.8566;.938,.5908,-1.6763;3.1344,-1.2771,-.8949;3.3608,-.6561,-.155;2.7916,-2.0826,-.4595;-3.0277,2.1181,.8919;-3.4629,1.2452,.833;1.9825,-.7184,-1.581;.5583,-2.5326,2.6346;1.0505,-2.9413,1.8996;-.2431,-2.1775,2.2052;-2.0996,2.1326,-1.6256;-2.4757,2.2243,-.7123;-2.3903,2.9104,-2.1133;1.7666,-.1652,2.9228;1.3695,-1.0735,2.8603;1.9809,-.0286,3.8515;1.9577,4.0342,-1.7829;2.7585,3.6838,-2.1915;2.2644,4.443,-.9641;-3.9593,-.4602,.4599;-3.8241,-.4812,-.51;-4.8503,-.7893,.6135;-3.1382,-.3143,-2.1684;-2.7994,.6066,-2.1032;4.5491,.151,1.4739;-3.7074,-.3372,-2.944;3.0417,.1811,1.8033;-.9752,-1.5963,-.5328; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1465.7076727719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.305e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.6958,.4053,1.1031;-.4102,2.0455,-1.3043;-2.3139,-1.095,1.0453;-.2467,1.2213,1.6313;.141,1.4848,.7778;1.8399,-3.4404,.2824;2.1902,-4.3309,.1965;.4891,.8522,2.1616;1.0682,-3.4288,-.2927;.5186,1.8814,-1.0159;1.0445,2.6705,-1.2918;-1.3486,-1.2206,1.1023;-.9814,-.3194,1.2587;-.8487,-1.7369,-1.5032;-1.6393,-1.3164,-1.8986;-2.1905,1.9363,1.3422;1.1462,-.3316,-2.0773;.322,-.9319,-1.8566;.938,.5908,-1.6763;3.1344,-1.2771,-.8949;3.3608,-.6561,-.155;2.7916,-2.0826,-.4595;-3.0277,2.1181,.8919;-3.4629,1.2452,.833;1.9825,-.7184,-1.581;.5583,-2.5326,2.6346;1.0505,-2.9413,1.8996;-.2431,-2.1775,2.2052;-2.0996,2.1326,-1.6256;-2.4757,2.2243,-.7123;-2.3903,2.9104,-2.1133;1.7666,-.1652,2.9228;1.3695,-1.0735,2.8603;1.9809,-.0286,3.8515;1.9577,4.0342,-1.7829;2.7585,3.6838,-2.1915;2.2644,4.443,-.9641;-3.9593,-.4602,.4599;-3.8241,-.4812,-.51;-4.8503,-.7893,.6135;-3.1382,-.3143,-2.1684;-2.7994,.6066,-2.1032;4.5491,.151,1.4739;-3.7074,-.3372,-2.944;3.0417,.1811,1.8033;-.9752,-1.5963,-.5328; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3248 GEPOL Volume 1721.0916 GEPOL Surface-area 1334.3932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79682884 1465.70767277 -2610.50450162 -4482.69530148 1872.19079986 -0.15857045 -2282.21938502 1137.42255618 2.00648332 75.000118594325 75.000118594325 150.000237188649 -75.197155733521 -6.718467191370 -81.915622924891 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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11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020462218 -1144.671945163928 -0.67590 0.40252 -0.27338 0.05954 -0.00873 0.05081 -0.15105 -1.04480 -1.19586 1.22776 3.12072 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.6985,.4061,1.1038;-.4099,2.0485,-1.3047;-2.3161,-1.0978,1.0445;-.2486,1.2204,1.6273;.1421,1.4844,.7748;1.8333,-3.4377,.2759;2.1997,-4.3259,.2023;.4862,.8536,2.1599;1.0607,-3.4448,-.301;.518,1.8827,-1.0154;1.045,2.6709,-1.2903;-1.3508,-1.2238,1.1;-.9843,-.3217,1.2534;-.8474,-1.7384,-1.5036;-1.6372,-1.3185,-1.901;-2.1911,1.9377,1.3459;1.1462,-.33,-2.0762;.3231,-.9305,-1.8552;.9401,.591,-1.6722;3.1337,-1.2762,-.8939;3.3617,-.6566,-.1538;2.7891,-2.0813,-.4594;-3.0268,2.1197,.8939;-3.4605,1.2456,.8342;1.9829,-.7192,-1.5826;.563,-2.5302,2.6358;1.0562,-2.9397,1.9025;-.2383,-2.1783,2.204;-2.1023,2.1346,-1.6251;-2.4756,2.2257,-.7109;-2.394,2.913,-2.1115;1.7683,-.16,2.9231;1.3718,-1.068,2.8628;1.9792,-.0202,3.8518;1.9609,4.0307,-1.7787;2.7611,3.6842,-2.1875;2.2697,4.4449,-.966;-3.9626,-.4604,.46;-3.8244,-.4809,-.5095;-4.8539,-.7896,.6118;-3.1368,-.3162,-2.1677;-2.7997,.6052,-2.1032;4.5451,.1389,1.4756;-3.7084,-.3396,-2.9416;3.0384,.1826,1.7968;-.9775,-1.5998,-.5334; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1465.6702696062 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.305e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.055 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.6985,.4061,1.1038;-.4099,2.0485,-1.3047;-2.3161,-1.0978,1.0445;-.2486,1.2204,1.6273;.1421,1.4844,.7748;1.8333,-3.4377,.2759;2.1997,-4.3259,.2023;.4862,.8536,2.1599;1.0607,-3.4448,-.301;.518,1.8827,-1.0154;1.045,2.6709,-1.2903;-1.3508,-1.2238,1.1;-.9843,-.3217,1.2534;-.8474,-1.7384,-1.5036;-1.6372,-1.3185,-1.901;-2.1911,1.9377,1.3459;1.1462,-.33,-2.0762;.3231,-.9305,-1.8552;.9401,.591,-1.6722;3.1337,-1.2762,-.8939;3.3617,-.6566,-.1538;2.7891,-2.0813,-.4594;-3.0268,2.1197,.8939;-3.4605,1.2456,.8342;1.9829,-.7192,-1.5826;.563,-2.5302,2.6358;1.0562,-2.9397,1.9025;-.2383,-2.1783,2.204;-2.1023,2.1346,-1.6251;-2.4756,2.2257,-.7109;-2.394,2.913,-2.1115;1.7683,-.16,2.9231;1.3718,-1.068,2.8628;1.9792,-.0202,3.8518;1.9609,4.0307,-1.7787;2.7611,3.6842,-2.1875;2.2697,4.4449,-.966;-3.9626,-.4604,.46;-3.8244,-.4809,-.5095;-4.8539,-.7896,.6118;-3.1368,-.3162,-2.1677;-2.7997,.6052,-2.1032;4.5451,.1389,1.4756;-3.7084,-.3396,-2.9416;3.0384,.1826,1.7968;-.9775,-1.5998,-.5334; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3247 GEPOL Volume 1721.6886 GEPOL Surface-area 1334.7735 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79682677 1465.67026961 -2610.46709638 -4482.64039936 1872.17330298 -0.15821722 -2282.22646682 1137.42964005 2.00647705 75.000121493201 75.000121493201 150.000242986403 -75.198320306175 -6.718456455458 -81.916776761633 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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9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020456862 -1144.672019456385 -0.67056 0.40824 -0.26232 0.04123 -0.00864 0.03259 -0.14865 -1.04408 -1.19273 1.22167 3.10525 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7036,.4039,1.1042;-.4085,2.0539,-1.304;-2.3191,-1.1036,1.0422;-.2534,1.2187,1.6204;.1396,1.4844,.7689;1.8262,-3.4383,.2679;2.2137,-4.3205,.2084;.4814,.8563,2.1551;1.0545,-3.4694,-.3116;.5183,1.8844,-1.0142;1.0479,2.6717,-1.286;-1.3537,-1.2298,1.0961;-.9885,-.3268,1.2472;-.8452,-1.742,-1.505;-1.6346,-1.3229,-1.9037;-2.1907,1.9381,1.3493;1.1465,-.3283,-2.0753;.3239,-.9287,-1.8562;.9382,.5934,-1.6747;3.1316,-1.2772,-.8933;3.3624,-.6584,-.1538;2.782,-2.0804,-.459;-3.0262,2.1217,.8976;-3.4593,1.2472,.8373;1.9803,-.7169,-1.5766;.5709,-2.5268,2.6376;1.0614,-2.9357,1.9028;-.2319,-2.1769,2.2076;-2.1057,2.1384,-1.624;-2.4774,2.2277,-.7091;-2.3997,2.917,-2.1087;1.7692,-.1504,2.9235;1.3768,-1.0595,2.8643;1.9759,-.0071,3.8523;1.9665,4.027,-1.773;2.7668,3.6835,-2.1821;2.2777,4.4479,-.9659;-3.9669,-.4602,.46;-3.8254,-.481,-.5089;-4.8587,-.7893,.6097;-3.1349,-.3186,-2.1664;-2.8002,.6034,-2.1028;4.5429,.1201,1.4778;-3.7098,-.3426,-2.9379;3.0369,.1915,1.7928;-.9775,-1.6039,-.535; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1465.4019126646 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.301e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.055 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7036,.4039,1.1042;-.4085,2.0539,-1.304;-2.3191,-1.1036,1.0422;-.2534,1.2187,1.6204;.1396,1.4844,.7689;1.8262,-3.4383,.2679;2.2137,-4.3205,.2084;.4814,.8563,2.1551;1.0545,-3.4694,-.3116;.5183,1.8844,-1.0142;1.0479,2.6717,-1.286;-1.3537,-1.2298,1.0961;-.9885,-.3268,1.2472;-.8452,-1.742,-1.505;-1.6346,-1.3229,-1.9037;-2.1907,1.9381,1.3493;1.1465,-.3283,-2.0753;.3239,-.9287,-1.8562;.9382,.5934,-1.6747;3.1316,-1.2772,-.8933;3.3624,-.6584,-.1538;2.782,-2.0804,-.459;-3.0262,2.1217,.8976;-3.4593,1.2472,.8373;1.9803,-.7169,-1.5766;.5709,-2.5268,2.6376;1.0614,-2.9357,1.9028;-.2319,-2.1769,2.2076;-2.1057,2.1384,-1.624;-2.4774,2.2277,-.7091;-2.3997,2.917,-2.1087;1.7692,-.1504,2.9235;1.3768,-1.0595,2.8643;1.9759,-.0071,3.8523;1.9665,4.027,-1.773;2.7668,3.6835,-2.1821;2.2777,4.4479,-.9659;-3.9669,-.4602,.46;-3.8254,-.481,-.5089;-4.8587,-.7893,.6097;-3.1349,-.3186,-2.1664;-2.8002,.6034,-2.1028;4.5429,.1201,1.4778;-3.7098,-.3426,-2.9379;3.0369,.1915,1.7928;-.9775,-1.6039,-.535; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3250 GEPOL Volume 1722.9261 GEPOL Surface-area 1335.6065 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79679507 1465.40191266 -2610.19870774 -4482.13231540 1871.93360766 -0.15794032 -2282.23079248 1137.43399741 2.00647316 75.000119611872 75.000119611872 150.000239223743 -75.198770861208 -6.718309056339 -81.917079917546 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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10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020443993 -1144.672090197353 -0.67138 0.42026 -0.25111 0.03830 -0.00904 0.02926 -0.14034 -1.04273 -1.18306 1.20977 3.07500 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1464.8730305265 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.310e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.044 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7119,.4009,1.1054;-.4078,2.0604,-1.3059;-2.3223,-1.1115,1.0391;-.2615,1.2169,1.6108;.1337,1.4839,.7603;1.8199,-3.4437,.2603;2.2297,-4.3173,.2131;.4735,.8605,2.1487;1.0504,-3.4998,-.3214;.5168,1.889,-1.0123;1.0499,2.6753,-1.2811;-1.3568,-1.2379,1.0912;-.9928,-.3341,1.2392;-.8423,-1.7467,-1.5073;-1.6308,-1.3273,-1.907;-2.1898,1.9369,1.352;1.1456,-.3233,-2.0753;.3277,-.9275,-1.853;.9394,.5956,-1.6683;3.1258,-1.2794,-.8911;3.3586,-.6612,-.152;2.7681,-2.0802,-.4579;-3.0263,2.1236,.9029;-3.4599,1.2496,.8416;1.9846,-.7139,-1.5864;.5823,-2.5213,2.6395;1.0683,-2.9299,1.9019;-.224,-2.1759,2.2136;-2.111,2.1439,-1.6225;-2.4796,2.2312,-.7064;-2.4087,2.9226,-2.1048;1.7693,-.1351,2.9234;1.3828,-1.0461,2.866;1.9715,.0128,3.8525;1.975,4.0236,-1.766;2.7754,3.6811,-2.175;2.2883,4.4522,-.9639;-3.972,-.4603,.4602;-3.8269,-.4806,-.5081;-4.8643,-.7888,.6071;-3.133,-.3211,-2.1644;-2.8012,.6016,-2.1019;4.5429,.0945,1.4803;-3.7118,-.346,-2.9331;3.0376,.1993,1.7893;-.9782,-1.6117,-.5372; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3258 GEPOL Volume 1724.2183 GEPOL Surface-area 1336.3712 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79673469 1464.87303053 -2609.66976522 -4481.11077836 1871.44101314 -0.15757957 -2282.22810320 1137.43136851 2.00647544 75.000112901687 75.000112901687 150.000225803374 -75.198376671714 -6.718026035056 -81.916402706770 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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10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020423001 -1144.672144261347 -0.66304 0.43726 -0.22578 0.02147 -0.01043 0.01103 -0.13730 -1.04209 -1.17939 1.20086 3.05234 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1464.3512435061 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.309e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.068 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.721,.3957,1.107;-.4077,2.0677,-1.3061;-2.324,-1.1185,1.0362;-.2699,1.2157,1.6024;.1266,1.4839,.7526;1.8192,-3.4513,.2572;2.238,-4.3188,.2128;.4655,.8651,2.1434;1.0519,-3.5175,-.3242;.5158,1.8934,-1.0116;1.0521,2.6791,-1.2768;-1.3585,-1.2445,1.0875;-.9955,-.3403,1.2334;-.8393,-1.751,-1.5099;-1.6288,-1.333,-1.9086;-2.1885,1.9341,1.3521;1.1454,-.3192,-2.0752;.3266,-.9231,-1.858;.9368,.6,-1.6706;3.1202,-1.2823,-.89;3.3563,-.6666,-.15;2.7586,-2.083,-.4591;-3.0269,2.1242,.9075;-3.4624,1.2515,.8448;1.9803,-.7105,-1.5795;.5928,-2.5159,2.6404;1.0752,-2.925,1.9006;-.2176,-2.1759,2.2186;-2.1151,2.1484,-1.6213;-2.4824,2.2339,-.7048;-2.4164,2.9266,-2.1021;1.7682,-.1201,2.922;1.387,-1.033,2.8662;1.9679,.0314,3.8512;1.9828,4.0224,-1.7604;2.7833,3.6777,-2.1685;2.2965,4.4556,-.9604;-3.9753,-.4607,.4605;-3.8281,-.4801,-.5074;-4.8682,-.7887,.605;-3.1317,-.3225,-2.1627;-2.802,.6007,-2.1008;4.5458,.0729,1.4828;-3.7133,-.3478,-2.9293;3.042,.2025,1.7888;-.9762,-1.6179,-.5395; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3257 GEPOL Volume 1725.0077 GEPOL Surface-area 1336.9256 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79670183 1464.35124351 -2609.14794533 -4480.07679180 1870.92884646 -0.15755582 -2282.22851359 1137.43181176 2.00647502 75.000109310508 75.000109310508 150.000218621017 -75.198332083890 -6.717829631467 -81.916161715357 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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21 5 26 7 31 9 10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020405147 -1144.672199995225 -0.67528 0.45354 -0.22174 0.01351 -0.01246 0.00105 -0.13340 -1.04091 -1.17431 1.19506 3.03761 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1463.5465160476 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.312e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.039 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7386,.3811,1.1106;-.409,2.0799,-1.3081;-2.3259,-1.1301,1.0317;-.2846,1.2137,1.5896;.1128,1.4857,.7411;1.8194,-3.4626,.2545;2.2545,-4.3206,.2151;.4524,.8736,2.1353;1.0555,-3.547,-.3269;.5127,1.9018,-1.0114;1.0542,2.6862,-1.2716;-1.3604,-1.2549,1.0821;-.9989,-.3499,1.2256;-.8366,-1.7572,-1.5156;-1.6266,-1.3383,-1.9117;-2.1858,1.9274,1.3501;1.1426,-.3125,-2.0754;.3258,-.9188,-1.8608;.9321,.6062,-1.6711;3.1088,-1.2877,-.8886;3.3518,-.675,-.1486;2.7437,-2.0879,-.4593;-3.0283,2.1236,.9146;-3.4676,1.2536,.8495;1.9761,-.7053,-1.5767;.6099,-2.5064,2.6414;1.0874,-2.9168,1.8989;-.2068,-2.1751,2.2261;-2.1216,2.1558,-1.6198;-2.4884,2.2378,-.7031;-2.4294,2.9325,-2.0987;1.7647,-.0949,2.9171;1.3934,-1.0117,2.8634;1.9611,.0616,3.8464;1.996,4.022,-1.7519;2.7964,3.6704,-2.1563;2.3084,4.4588,-.9526;-3.9796,-.4619,.4614;-3.8293,-.4801,-.5062;-4.8734,-.7892,.6015;-3.1317,-.3226,-2.16;-2.804,.6011,-2.0988;4.554,.0363,1.4886;-3.7166,-.3483,-2.924;3.0539,.2075,1.7933;-.9738,-1.6271,-.5446; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3262 GEPOL Volume 1725.9338 GEPOL Surface-area 1337.3600 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79667472 1463.54651605 -2608.34319077 -4478.49329180 1870.15010103 -0.15747019 -2282.22518357 1137.42850885 2.00647792 75.000099221770 75.000099221770 150.000198443541 -75.197857333605 -6.717573869095 -81.915431202700 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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26 7 31 9 10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020376517 -1144.672251197176 -0.67841 0.47869 -0.19971 0.00046 -0.01766 -0.01720 -0.12137 -1.03885 -1.16022 1.17741 2.99273 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1463.1763853329 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.312e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.035 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7523,.3644,1.1154;-.413,2.088,-1.312;-2.3249,-1.1369,1.0299;-.2942,1.2139,1.5828;.103,1.488,.735;1.8241,-3.4685,.2579;2.2683,-4.3216,.2208;.4437,.8794,2.1311;1.0607,-3.5637,-.3218;.5082,1.9092,-1.0138;1.0518,2.6928,-1.2722;-1.3593,-1.2593,1.0802;-.9994,-.3536,1.2225;-.8373,-1.7587,-1.5205;-1.6285,-1.3395,-1.9134;-2.1846,1.9213,1.3463;1.139,-.3072,-2.0753;.3219,-.9141,-1.8641;.9282,.6112,-1.671;3.0998,-1.2903,-.8889;3.3499,-.683,-.1468;2.7371,-2.0928,-.4621;-3.0301,2.1203,.9173;-3.4715,1.2518,.851;1.9706,-.703,-1.574;.6208,-2.4982,2.6408;1.0975,-2.9107,1.899;-.1992,-2.1735,2.2278;-2.1261,2.1601,-1.6198;-2.4918,2.2408,-.7028;-2.4384,2.9353,-2.0983;1.7611,-.0777,2.9107;1.3941,-.9964,2.8594;1.9572,.0814,3.8396;2.005,4.0241,-1.747;2.8048,3.6641,-2.1459;2.3138,4.4553,-.9431;-3.9805,-.4648,.4619;-3.8301,-.4798,-.5058;-4.875,-.7915,.5993;-3.1341,-.3195,-2.1588;-2.8065,.6042,-2.0971;4.5643,.015,1.4941;-3.7194,-.3449,-2.9223;3.0678,.1958,1.799;-.9731,-1.632,-.5491; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3263 GEPOL Volume 1725.8833 GEPOL Surface-area 1336.8801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79673734 1463.17638533 -2607.97312268 -4477.76682856 1869.79370588 -0.15750479 -2282.22873629 1137.43199894 2.00647488 75.000090721669 75.000090721669 150.000181443338 -75.198385246956 -6.717631068125 -81.916016315080 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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5 26 7 31 9 10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020361844 -1144.672287577763 -0.67539 0.49344 -0.18195 -0.02572 -0.02351 -0.04923 -0.10707 -1.03601 -1.14308 1.15852 2.94472 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1462.2744794340 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.312e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7849,.3315,1.1243;-.421,2.1053,-1.3191;-2.3242,-1.1508,1.0266;-.3127,1.2135,1.5679;.0853,1.493,.7221;1.8315,-3.4796,.2627;2.3018,-4.321,.2362;.4271,.8913,2.1216;1.0679,-3.6061,-.3135;.4985,1.9229,-1.0182;1.0478,2.704,-1.2715;-1.3583,-1.2693,1.0752;-1.0018,-.3614,1.2129;-.839,-1.7615,-1.5304;-1.6317,-1.3407,-1.9184;-2.1833,1.91,1.3419;1.132,-.2969,-2.0748;.3151,-.9052,-1.8692;.92,.621,-1.6712;3.0823,-1.2945,-.8895;3.3481,-.6969,-.1448;2.72,-2.0991,-.4657;-3.0332,2.1146,.9232;-3.4772,1.248,.8535;1.9611,-.6973,-1.5696;.6436,-2.4804,2.6406;1.1185,-2.8974,1.9002;-.1831,-2.1693,2.2313;-2.1366,2.1698,-1.6201;-2.5009,2.2457,-.7025;-2.4583,2.9422,-2.0968;1.7558,-.0432,2.898;1.3997,-.9663,2.8509;1.948,.1221,3.8268;2.0229,4.0253,-1.7345;2.8221,3.6531,-2.1234;2.3266,4.4496,-.9249;-3.9842,-.4708,.4624;-3.8312,-.4811,-.5051;-4.8799,-.7966,.594;-3.138,-.314,-2.1565;-2.8117,.6101,-2.0945;4.5834,-.047,1.5086;-3.7262,-.3388,-2.9179;3.0901,.1886,1.8052;-.9735,-1.6415,-.5582; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3259 GEPOL Volume 1726.0885 GEPOL Surface-area 1336.3355 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79679970 1462.27447943 -2607.07127913 -4476.01231867 1868.94103953 -0.15754612 -2282.21716982 1137.42037012 2.00648523 75.000074721894 75.000074721894 150.000149443787 -75.196767006550 -6.717470139350 -81.914237145900 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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9 10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020329660 -1144.672320404353 -0.67770 0.52067 -0.15703 -0.07600 -0.03397 -0.10998 -0.07518 -1.02992 -1.10510 1.12160 2.85089 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7776,.3346,1.1227;-.4219,2.0986,-1.3185;-2.3224,-1.1437,1.0299;-.3038,1.215,1.576;.0927,1.4932,.7294;1.8362,-3.4741,.2677;2.2888,-4.323,.2341;.4358,.8864,2.126;1.0696,-3.5819,-.3057;.4987,1.9177,-1.0193;1.0454,2.6993,-1.2751;-1.3565,-1.2625,1.0785;-.9994,-.3549,1.2179;-.843,-1.7565,-1.5281;-1.6343,-1.3339,-1.9173;-2.1858,1.9133,1.3426;1.1326,-.3017,-2.0744;.3157,-.9096,-1.8654;.9211,.6167,-1.6715;3.0887,-1.2917,-.8911;3.3522,-.6917,-.1478;2.7295,-2.096,-.4643;-3.033,2.1137,.9179;-3.4743,1.2451,.8495;1.9642,-.7,-1.5725;.6336,-2.4844,2.6399;1.1126,-2.9013,1.9021;-.1886,-2.168,2.2254;-2.1336,2.1656,-1.6217;-2.4995,2.2427,-.7046;-2.4517,2.9387,-2.0997;1.7582,-.0579,2.899;1.3961,-.9788,2.8509;1.9517,.1049,3.8278;2.0149,4.0253,-1.7382;2.8143,3.6573,-2.1289;2.3189,4.4461,-.9271;-3.9814,-.4712,.4615;-3.8301,-.4828,-.5063;-4.8765,-.7975,.5959;-3.1394,-.3124,-2.1586;-2.8115,.6114,-2.096;4.5811,-.0296,1.5069;-3.7253,-.3368,-2.9218;3.0856,.1855,1.8042;-.976,-1.6342,-.5563; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1462.8151407514 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.308e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.063 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7776,.3346,1.1227;-.4219,2.0986,-1.3185;-2.3224,-1.1437,1.0299;-.3038,1.215,1.576;.0927,1.4932,.7294;1.8362,-3.4741,.2677;2.2888,-4.323,.2341;.4358,.8864,2.126;1.0696,-3.5819,-.3057;.4987,1.9177,-1.0193;1.0454,2.6993,-1.2751;-1.3565,-1.2625,1.0785;-.9994,-.3549,1.2179;-.843,-1.7565,-1.5281;-1.6343,-1.3339,-1.9173;-2.1858,1.9133,1.3426;1.1326,-.3017,-2.0744;.3157,-.9096,-1.8654;.9211,.6167,-1.6715;3.0887,-1.2917,-.8911;3.3522,-.6917,-.1478;2.7295,-2.096,-.4643;-3.033,2.1137,.9179;-3.4743,1.2451,.8495;1.9642,-.7,-1.5725;.6336,-2.4844,2.6399;1.1126,-2.9013,1.9021;-.1886,-2.168,2.2254;-2.1336,2.1656,-1.6217;-2.4995,2.2427,-.7046;-2.4517,2.9387,-2.0997;1.7582,-.0579,2.899;1.3961,-.9788,2.8509;1.9517,.1049,3.8278;2.0149,4.0253,-1.7382;2.8143,3.6573,-2.1289;2.3189,4.4461,-.9271;-3.9814,-.4712,.4615;-3.8301,-.4828,-.5063;-4.8765,-.7975,.5959;-3.1394,-.3124,-2.1586;-2.8115,.6114,-2.096;4.5811,-.0296,1.5069;-3.7253,-.3368,-2.9218;3.0856,.1855,1.8042;-.976,-1.6342,-.5563; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3255 GEPOL Volume 1725.4056 GEPOL Surface-area 1335.8165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79688560 1462.81514075 -2607.61202635 -4477.05331110 1869.44128476 -0.15758213 -2282.23125947 1137.43437387 2.00647291 75.000083275960 75.000083275960 150.000166551921 -75.198930745266 -6.717861019208 -81.916791764474 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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9 10 9 18 10 34 11 12 11 27 11 45 13 14 13 17 13 45 14 40 15 22 16 17 16 18 16 24 19 20 19 21 19 24 22 23 22 29 23 37 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 31 44 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020348470 -1144.672339241250 -0.67870 0.50506 -0.17364 -0.05590 -0.03185 -0.08775 -0.07870 -1.02969 -1.10839 1.12533 2.86037 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7776,.3346,1.1227;-.4219,2.0986,-1.3185;-2.3224,-1.1437,1.0299;-.3038,1.215,1.576;.0927,1.4932,.7294;1.8362,-3.4741,.2677;2.2888,-4.323,.2341;.4358,.8864,2.126;1.0696,-3.5819,-.3057;.4987,1.9177,-1.0193;1.0454,2.6993,-1.2751;-1.3565,-1.2625,1.0785;-.9994,-.3549,1.2179;-.843,-1.7565,-1.5281;-1.6343,-1.3339,-1.9173;-2.1858,1.9133,1.3426;1.1326,-.3017,-2.0744;.3157,-.9096,-1.8654;.9211,.6167,-1.6715;3.0887,-1.2917,-.8911;3.3522,-.6917,-.1478;2.7295,-2.096,-.4643;-3.033,2.1137,.9179;-3.4743,1.2451,.8495;1.9642,-.7,-1.5725;.6336,-2.4844,2.6399;1.1126,-2.9013,1.9021;-.1886,-2.168,2.2254;-2.1336,2.1656,-1.6217;-2.4995,2.2427,-.7046;-2.4517,2.9387,-2.0997;1.7582,-.0579,2.899;1.3961,-.9788,2.8509;1.9517,.1049,3.8278;2.0149,4.0253,-1.7382;2.8143,3.6573,-2.1289;2.3189,4.4461,-.9271;-3.9814,-.4712,.4615;-3.8301,-.4828,-.5063;-4.8765,-.7975,.5959;-3.1394,-.3124,-2.1586;-2.8115,.6114,-2.096;4.5811,-.0296,1.5069;-3.7253,-.3368,-2.9218;3.0856,.1855,1.8042;-.976,-1.6342,-.5563; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1462.8151407514 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.308e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:3.7776,.3346,1.1227;-.4219,2.0986,-1.3185;-2.3224,-1.1437,1.0299;-.3038,1.215,1.576;.0927,1.4932,.7294;1.8362,-3.4741,.2677;2.2888,-4.323,.2341;.4358,.8864,2.126;1.0696,-3.5819,-.3057;.4987,1.9177,-1.0193;1.0454,2.6993,-1.2751;-1.3565,-1.2625,1.0785;-.9994,-.3549,1.2179;-.843,-1.7565,-1.5281;-1.6343,-1.3339,-1.9173;-2.1858,1.9133,1.3426;1.1326,-.3017,-2.0744;.3157,-.9096,-1.8654;.9211,.6167,-1.6715;3.0887,-1.2917,-.8911;3.3522,-.6917,-.1478;2.7295,-2.096,-.4643;-3.033,2.1137,.9179;-3.4743,1.2451,.8495;1.9642,-.7,-1.5725;.6336,-2.4844,2.6399;1.1126,-2.9013,1.9021;-.1886,-2.168,2.2254;-2.1336,2.1656,-1.6217;-2.4995,2.2427,-.7046;-2.4517,2.9387,-2.0997;1.7582,-.0579,2.899;1.3961,-.9788,2.8509;1.9517,.1049,3.8278;2.0149,4.0253,-1.7382;2.8143,3.6573,-2.1289;2.3189,4.4461,-.9271;-3.9814,-.4712,.4615;-3.8301,-.4828,-.5063;-4.8765,-.7975,.5959;-3.1394,-.3124,-2.1586;-2.8115,.6114,-2.096;4.5811,-.0296,1.5069;-3.7253,-.3368,-2.9218;3.0856,.1855,1.8042;-.976,-1.6342,-.5563; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3255 GEPOL Volume 1725.4056 GEPOL Surface-area 1335.8165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79693040 1462.81514075 -2607.61207115 -4477.05612145 1869.44405030 -0.15758356 -2282.23409294 1137.43716254 2.00647048 75.000083274094 75.000083274094 150.000166548189 -75.199012566259 -6.717864328432 -81.916876894691 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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