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:-1.7024,-1.8693,1.017;2.2823,2.8094,-2.6706;-3.3283,2.8952,1.2542;-.0196,2.2972,1.0392;-.9842,2.284,1.2012;2.5447,-2.5559,1.3707;2.3016,-2.5308,.4192;.0533,1.972,.1093;3.0155,-3.3843,1.5061;2.0095,1.9391,-2.9788;2.5655,1.316,-2.4653;-2.8045,2.1362,.9763;-2.8763,2.1082,-.0046;-3.2319,-.6869,-2.429;-3.2201,-.7061,-3.392;-1.0133,-1.5206,-.5582;1.2855,.7505,2.4961;.7101,1.3688,1.8827;.8313,-.1788,2.602;1.8979,-2.1669,-1.2458;.9426,-1.9318,-1.3563;2.0829,-2.8491,-1.8995;-.6506,-1.3395,-1.4536;-.4253,-.3796,-1.4504;2.1843,.5611,2.0373;3.4945,.0708,1.4169;3.4712,.2324,.4515;3.353,-.8944,1.4859;-2.795,1.883,-1.7357;-3.2431,2.4867,-2.3374;-3.0456,.9688,-2.0161;.3572,-1.5739,2.7358;1.0907,-2.0659,2.3115;-.4143,-1.6944,2.1343;3.347,.145,-1.3754;2.8437,-.7001,-1.4138;4.2274,-.0716,-1.7007;-3.6962,-.2979,1.7844;-3.6426,-.2986,2.7459;-3.4185,.6078,1.521;-.1151,1.3186,-1.4509;-.9788,1.6722,-1.7392;-2.0431,-2.7702,1.0393;.5749,1.6109,-2.0917;-2.4632,-1.2882,1.2874;-2.3497,-1.0174,-2.1698; 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 1467.4008695104 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 2.360e-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 0.032 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:-1.7024,-1.8693,1.017;2.2823,2.8094,-2.6706;-3.3283,2.8952,1.2542;-.0196,2.2972,1.0392;-.9842,2.284,1.2012;2.5447,-2.5559,1.3707;2.3016,-2.5308,.4192;.0533,1.972,.1093;3.0155,-3.3843,1.5061;2.0095,1.9391,-2.9788;2.5655,1.316,-2.4653;-2.8045,2.1362,.9763;-2.8763,2.1082,-.0046;-3.2319,-.6869,-2.429;-3.2201,-.7061,-3.392;-1.0133,-1.5206,-.5582;1.2855,.7505,2.4961;.7101,1.3688,1.8827;.8313,-.1788,2.602;1.8979,-2.1669,-1.2458;.9426,-1.9318,-1.3563;2.0829,-2.8491,-1.8995;-.6506,-1.3395,-1.4536;-.4253,-.3796,-1.4504;2.1843,.5611,2.0373;3.4945,.0708,1.4169;3.4712,.2324,.4515;3.353,-.8944,1.4859;-2.795,1.883,-1.7357;-3.2431,2.4867,-2.3374;-3.0456,.9688,-2.0161;.3572,-1.5739,2.7358;1.0907,-2.0659,2.3115;-.4143,-1.6944,2.1343;3.347,.145,-1.3754;2.8437,-.7001,-1.4138;4.2274,-.0716,-1.7007;-3.6962,-.2979,1.7844;-3.6426,-.2986,2.7459;-3.4185,.6078,1.521;-.1151,1.3186,-1.4509;-.9788,1.6722,-1.7392;-2.0431,-2.7702,1.0393;.5749,1.6109,-2.0917;-2.4632,-1.2882,1.2874;-2.3497,-1.0174,-2.1698; 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 3230 GEPOL Volume 1711.4124 GEPOL Surface-area 1314.5819 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80338947 1467.40086951 -2612.20425898 -4486.04186418 1873.83760521 -0.15885725 -2282.23464748 1137.43125801 2.00648139 74.999942136511 74.999942136511 149.999884273021 -75.199273937168 -6.722210285518 -81.921484222685 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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34 11 12 11 39 12 28 13 14 13 30 13 45 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 35 20 22 22 23 22 45 23 40 24 25 25 26 25 27 26 34 28 29 28 30 28 41 31 32 31 33 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020198127 -1144.675770451618 -0.62400 0.32369 -0.30030 -1.23728 0.11168 -1.12560 -3.00408 0.57268 -2.43139 2.69608 6.85288 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:-1.7008,-1.8686,1.0168;2.2824,2.8083,-2.6731;-3.3293,2.8943,1.2546;-.0199,2.2978,1.0394;-.9843,2.2841,1.2021;2.5451,-2.5559,1.3713;2.3013,-2.531,.42;.0528,1.972,.1094;3.0141,-3.3851,1.5068;2.0098,1.9371,-2.9786;2.5656,1.3145,-2.4645;-2.8047,2.136,.977;-2.8777,2.107,-.0037;-3.2322,-.6853,-2.4326;-3.2176,-.7038,-3.3949;-1.0137,-1.5221,-.5606;1.2854,.7518,2.4971;.7097,1.3699,1.8831;.8315,-.1776,2.6027;1.8972,-2.1671,-1.2452;.9423,-1.9324,-1.357;2.0833,-2.8494,-1.8983;-.6515,-1.3384,-1.4556;-.4259,-.3787,-1.4488;2.1839,.5624,2.0382;3.4939,.0714,1.416;3.4712,.232,.4504;3.3535,-.8939,1.4852;-2.795,1.8837,-1.7348;-3.2446,2.487,-2.3347;-3.0463,.9702,-2.0156;.3576,-1.5732,2.7368;1.0914,-2.0647,2.3122;-.4135,-1.6937,2.1348;3.3474,.1438,-1.3766;2.844,-.7011,-1.4144;4.2279,-.0732,-1.7014;-3.6957,-.2984,1.7832;-3.6453,-.3006,2.7445;-3.4172,.6074,1.5221;-.1148,1.3193,-1.4499;-.9781,1.6732,-1.7392;-2.0395,-2.77,1.0401;.5756,1.6102,-2.0911;-2.4623,-1.2891,1.2877;-2.3523,-1.0185,-2.17; 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 1467.3663058830 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 2.360e-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:-1.7008,-1.8686,1.0168;2.2824,2.8083,-2.6731;-3.3293,2.8943,1.2546;-.0199,2.2978,1.0394;-.9843,2.2841,1.2021;2.5451,-2.5559,1.3713;2.3013,-2.531,.42;.0528,1.972,.1094;3.0141,-3.3851,1.5068;2.0098,1.9371,-2.9786;2.5656,1.3145,-2.4645;-2.8047,2.136,.977;-2.8777,2.107,-.0037;-3.2322,-.6853,-2.4326;-3.2176,-.7038,-3.3949;-1.0137,-1.5221,-.5606;1.2854,.7518,2.4971;.7097,1.3699,1.8831;.8315,-.1776,2.6027;1.8972,-2.1671,-1.2452;.9423,-1.9324,-1.357;2.0833,-2.8494,-1.8983;-.6515,-1.3384,-1.4556;-.4259,-.3787,-1.4488;2.1839,.5624,2.0382;3.4939,.0714,1.416;3.4712,.232,.4504;3.3535,-.8939,1.4852;-2.795,1.8837,-1.7348;-3.2446,2.487,-2.3347;-3.0463,.9702,-2.0156;.3576,-1.5732,2.7368;1.0914,-2.0647,2.3122;-.4135,-1.6937,2.1348;3.3474,.1438,-1.3766;2.844,-.7011,-1.4144;4.2279,-.0732,-1.7014;-3.6957,-.2984,1.7832;-3.6453,-.3006,2.7445;-3.4172,.6074,1.5221;-.1148,1.3193,-1.4499;-.9781,1.6732,-1.7392;-2.0395,-2.77,1.0401;.5756,1.6102,-2.0911;-2.4623,-1.2891,1.2877;-2.3523,-1.0185,-2.17; 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 3229 GEPOL Volume 1711.3695 GEPOL Surface-area 1314.6591 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80333761 1467.36630588 -2612.16964349 -4485.97183701 1873.80219352 -0.15881672 -2282.24206869 1137.43873108 2.00647473 74.999942172810 74.999942172810 149.999884345620 -75.200342205220 -6.722262724480 -81.922604929699 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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40 9 10 9 43 10 34 11 12 11 39 12 28 13 14 13 30 13 45 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 35 20 22 22 23 22 45 23 40 24 25 25 26 25 27 26 34 28 29 28 30 28 41 31 32 31 33 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020195839 -1144.675741519156 -0.62634 0.32516 -0.30118 -1.24751 0.11313 -1.13438 -2.99576 0.57246 -2.42331 2.69257 6.84397 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:-1.6956,-1.8675,1.0174;2.2831,2.8039,-2.6777;-3.3317,2.8913,1.2577;-.021,2.2986,1.0404;-.9852,2.2843,1.2043;2.5455,-2.5562,1.3733;2.301,-2.5317,.4222;.0514,1.9722,.1102;3.0114,-3.3868,1.5091;2.0099,1.9313,-2.9778;2.5661,1.3085,-2.4642;-2.8066,2.1338,.9801;-2.8786,2.1063,-.0007;-3.2323,-.6834,-2.4408;-3.2174,-.6969,-3.4023;-1.0155,-1.5191,-.5641;1.2858,.7557,2.4992;.7084,1.3731,1.8848;.8325,-.1734,2.6063;1.8964,-2.1683,-1.2438;.9422,-1.9339,-1.3577;2.0841,-2.8511,-1.8956;-.6535,-1.3385,-1.4596;-.4278,-.3789,-1.4541;2.1823,.5656,2.0381;3.4933,.0735,1.4135;3.4708,.2315,.4473;3.3533,-.8917,1.4837;-2.7964,1.885,-1.7315;-3.2484,2.4889,-2.3277;-3.047,.9734,-2.0159;.3594,-1.5705,2.7401;1.0931,-2.0617,2.3151;-.4109,-1.6909,2.1369;3.3488,.1404,-1.3795;2.8447,-.7042,-1.4161;4.2291,-.0779,-1.704;-3.6956,-.3024,1.7812;-3.6489,-.3045,2.7422;-3.4193,.6035,1.5205;-.1142,1.3198,-1.4466;-.9765,1.6751,-1.737;-2.0314,-2.7696,1.0423;.5772,1.6096,-2.0877;-2.4585,-1.2897,1.287;-2.3526,-1.015,-2.1777; 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 1467.1856391523 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 2.360e-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 0.046 sec Total time needed 0.065 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:-1.6956,-1.8675,1.0174;2.2831,2.8039,-2.6777;-3.3317,2.8913,1.2577;-.021,2.2986,1.0404;-.9852,2.2843,1.2043;2.5455,-2.5562,1.3733;2.301,-2.5317,.4222;.0514,1.9722,.1102;3.0114,-3.3868,1.5091;2.0099,1.9313,-2.9778;2.5661,1.3085,-2.4642;-2.8066,2.1338,.9801;-2.8786,2.1063,-.0007;-3.2323,-.6834,-2.4408;-3.2174,-.6969,-3.4023;-1.0155,-1.5191,-.5641;1.2858,.7557,2.4992;.7084,1.3731,1.8848;.8325,-.1734,2.6063;1.8964,-2.1683,-1.2438;.9422,-1.9339,-1.3577;2.0841,-2.8511,-1.8956;-.6535,-1.3385,-1.4596;-.4278,-.3789,-1.4541;2.1823,.5656,2.0381;3.4933,.0735,1.4135;3.4708,.2315,.4473;3.3533,-.8917,1.4837;-2.7964,1.885,-1.7315;-3.2484,2.4889,-2.3277;-3.047,.9734,-2.0159;.3594,-1.5705,2.7401;1.0931,-2.0617,2.3151;-.4109,-1.6909,2.1369;3.3488,.1404,-1.3795;2.8447,-.7042,-1.4161;4.2291,-.0779,-1.704;-3.6956,-.3024,1.7812;-3.6489,-.3045,2.7422;-3.4193,.6035,1.5205;-.1142,1.3198,-1.4466;-.9765,1.6751,-1.737;-2.0314,-2.7696,1.0423;.5772,1.6096,-2.0877;-2.4585,-1.2897,1.287;-2.3526,-1.015,-2.1777; 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 3232 GEPOL Volume 1711.5271 GEPOL Surface-area 1315.0060 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80329450 1467.18563915 -2611.98893366 -4485.60534341 1873.61640976 -0.15887666 -2282.25170348 1137.44840898 2.00646613 74.999941754379 74.999941754379 149.999883508758 -75.201572786512 -6.722271832499 -81.923844619011 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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19 7 40 9 10 9 43 10 34 11 12 11 39 12 28 13 14 13 30 13 45 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 35 20 22 22 23 22 45 23 40 24 25 25 26 25 27 26 34 28 29 28 30 28 41 31 32 31 33 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020188697 -1144.675754332895 -0.63136 0.32885 -0.30251 -1.24040 0.11748 -1.12291 -2.99951 0.57214 -2.42736 2.69157 6.84142 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:-1.6956,-1.8675,1.0174;2.2831,2.8039,-2.6777;-3.3317,2.8913,1.2577;-.021,2.2986,1.0404;-.9852,2.2843,1.2043;2.5455,-2.5562,1.3733;2.301,-2.5317,.4222;.0514,1.9722,.1102;3.0114,-3.3868,1.5091;2.0099,1.9313,-2.9778;2.5661,1.3085,-2.4642;-2.8066,2.1338,.9801;-2.8786,2.1063,-.0007;-3.2323,-.6834,-2.4408;-3.2174,-.6969,-3.4023;-1.0155,-1.5191,-.5641;1.2858,.7557,2.4992;.7084,1.3731,1.8848;.8325,-.1734,2.6063;1.8964,-2.1683,-1.2438;.9422,-1.9339,-1.3577;2.0841,-2.8511,-1.8956;-.6535,-1.3385,-1.4596;-.4278,-.3789,-1.4541;2.1823,.5656,2.0381;3.4933,.0735,1.4135;3.4708,.2315,.4473;3.3533,-.8917,1.4837;-2.7964,1.885,-1.7315;-3.2484,2.4889,-2.3277;-3.047,.9734,-2.0159;.3594,-1.5705,2.7401;1.0931,-2.0617,2.3151;-.4109,-1.6909,2.1369;3.3488,.1404,-1.3795;2.8447,-.7042,-1.4161;4.2291,-.0779,-1.704;-3.6956,-.3024,1.7812;-3.6489,-.3045,2.7422;-3.4193,.6035,1.5205;-.1142,1.3198,-1.4466;-.9765,1.6751,-1.737;-2.0314,-2.7696,1.0423;.5772,1.6096,-2.0877;-2.4585,-1.2897,1.287;-2.3526,-1.015,-2.1777; 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 1467.1856391523 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 2.360e-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 0.023 sec Total time needed 0.041 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:-1.6956,-1.8675,1.0174;2.2831,2.8039,-2.6777;-3.3317,2.8913,1.2577;-.021,2.2986,1.0404;-.9852,2.2843,1.2043;2.5455,-2.5562,1.3733;2.301,-2.5317,.4222;.0514,1.9722,.1102;3.0114,-3.3868,1.5091;2.0099,1.9313,-2.9778;2.5661,1.3085,-2.4642;-2.8066,2.1338,.9801;-2.8786,2.1063,-.0007;-3.2323,-.6834,-2.4408;-3.2174,-.6969,-3.4023;-1.0155,-1.5191,-.5641;1.2858,.7557,2.4992;.7084,1.3731,1.8848;.8325,-.1734,2.6063;1.8964,-2.1683,-1.2438;.9422,-1.9339,-1.3577;2.0841,-2.8511,-1.8956;-.6535,-1.3385,-1.4596;-.4278,-.3789,-1.4541;2.1823,.5656,2.0381;3.4933,.0735,1.4135;3.4708,.2315,.4473;3.3533,-.8917,1.4837;-2.7964,1.885,-1.7315;-3.2484,2.4889,-2.3277;-3.047,.9734,-2.0159;.3594,-1.5705,2.7401;1.0931,-2.0617,2.3151;-.4109,-1.6909,2.1369;3.3488,.1404,-1.3795;2.8447,-.7042,-1.4161;4.2291,-.0779,-1.704;-3.6956,-.3024,1.7812;-3.6489,-.3045,2.7422;-3.4193,.6035,1.5205;-.1142,1.3198,-1.4466;-.9765,1.6751,-1.737;-2.0314,-2.7696,1.0423;.5772,1.6096,-2.0877;-2.4585,-1.2897,1.287;-2.3526,-1.015,-2.1777; 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 3232 GEPOL Volume 1711.5271 GEPOL Surface-area 1315.0060 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80326658 1467.18563915 -2611.98890573 -4485.60384405 1873.61493832 -0.15887752 -2282.24978749 1137.44652091 2.00646777 74.999941756907 74.999941756907 149.999883513814 -75.201520595560 -6.722270083991 -81.923790679551 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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