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:-2.5134,1.5969,.7979;-1.0455,3.4887,3.1524;-3.0979,-3.0363,-1.1968;1.1644,-2.4724,-2.3385;.8253,-2.9526,-1.5542;-1.1148,-.9685,-2.788;-1.5781,-.9308,-3.6309;.3911,-1.9512,-2.6419;-1.6981,-1.4766,-2.18;-.7826,2.673,2.7138;-.8363,1.9709,3.4043;-2.4444,-2.3974,-.8939;-1.6623,-2.9242,-.6202;-.951,.6597,4.5032;-1.7576,.8128,5.0116;-.0282,-4.4312,.21;2.7223,-.7576,-1.3651;2.2045,-.3713,-.5674;2.8535,.0107,-2.0426;1.6994,2.5927,1.5914;1.6331,3.1104,.7812;.8251,2.6945,2.0267;-.0701,-3.5207,-.0993;.0563,-2.9557,.6928;2.1012,-1.4752,-1.794;-.604,1.2218,-1.1878;-.8185,.5226,-1.8382;.0293,.8001,-.5659;-2.5416,-1.002,1.6187;-2.6775,-1.4849,.7853;-2.5481,-.0531,1.3528;1.3213,2.9702,-1.9986;.5568,2.3938,-1.7732;.9953,3.586,-2.6657;3.0168,1.1617,-2.9826;2.4072,1.8728,-2.6502;3.9067,1.5136,-2.8648;1.3013,.1948,.4907;1.5263,1.0311,.9728;.8918,-.4406,1.1234;.0108,-1.6666,1.9157;.2,-1.8623,2.8397;-1.9115,1.4906,.0354;-.9463,-1.3929,1.8798;-1.9664,2.0389,1.4745;-1.1695,-.0944,3.9392; 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 1472.2134192554 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 2.415e-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 0.030 sec Total time needed 0.049 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:-2.5134,1.5969,.7979;-1.0455,3.4887,3.1524;-3.0979,-3.0363,-1.1968;1.1644,-2.4724,-2.3385;.8253,-2.9526,-1.5542;-1.1148,-.9685,-2.788;-1.5781,-.9308,-3.6309;.3911,-1.9512,-2.6419;-1.6981,-1.4766,-2.18;-.7826,2.673,2.7138;-.8363,1.9709,3.4043;-2.4444,-2.3974,-.8939;-1.6623,-2.9242,-.6202;-.951,.6597,4.5032;-1.7576,.8128,5.0116;-.0282,-4.4312,.21;2.7223,-.7576,-1.3651;2.2045,-.3713,-.5674;2.8535,.0107,-2.0426;1.6994,2.5927,1.5914;1.6331,3.1104,.7812;.8251,2.6945,2.0267;-.0701,-3.5207,-.0993;.0563,-2.9557,.6928;2.1012,-1.4752,-1.794;-.604,1.2218,-1.1878;-.8185,.5226,-1.8382;.0293,.8001,-.5659;-2.5416,-1.002,1.6187;-2.6775,-1.4849,.7853;-2.5481,-.0531,1.3528;1.3213,2.9702,-1.9986;.5568,2.3938,-1.7732;.9953,3.586,-2.6657;3.0168,1.1617,-2.9826;2.4072,1.8728,-2.6502;3.9067,1.5136,-2.8648;1.3013,.1948,.4907;1.5263,1.0311,.9728;.8918,-.4406,1.1234;.0108,-1.6666,1.9157;.2,-1.8623,2.8397;-1.9115,1.4906,.0354;-.9463,-1.3929,1.8798;-1.9664,2.0389,1.4745;-1.1695,-.0944,3.9392; 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 3284 GEPOL Volume 1723.8865 GEPOL Surface-area 1348.4946 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79687333 1472.21341926 -2617.01029259 -4495.18527566 1878.17498307 -0.16725127 -2282.20826250 1137.41138916 2.00649324 75.000081709965 75.000081709965 150.000163419930 -75.196924064281 -6.718094210622 -81.915018274903 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 9 44 10 13 11 12 11 29 12 22 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 34 19 20 19 21 19 38 22 23 23 40 25 26 25 27 25 32 25 42 27 37 28 29 28 30 28 43 31 32 31 33 31 35 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020777939 -1144.674127224164 -2.30643 1.07774 -1.22869 -0.90033 -0.67633 -1.57666 0.94705 -0.36953 0.57753 2.08064 5.28857 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:-2.5137,1.5935,.7983;-1.0456,3.488,3.1513;-3.0964,-3.0353,-1.1979;1.1639,-2.4714,-2.3365;.8236,-2.9502,-1.552;-1.1137,-.9675,-2.7876;-1.5764,-.9295,-3.6309;.3905,-1.9506,-2.6406;-1.6981,-1.4749,-2.18;-.7831,2.6722,2.7127;-.8344,1.9702,3.4036;-2.444,-2.3959,-.8942;-1.6633,-2.9235,-.6186;-.9504,.6596,4.5051;-1.76,.8058,5.0066;-.0315,-4.43,.2134;2.7218,-.7564,-1.3649;2.203,-.3691,-.5686;2.8549,.0131,-2.0413;1.7005,2.5917,1.5926;1.6337,3.1112,.7842;.8249,2.6932,2.0257;-.0711,-3.5196,-.0964;.0552,-2.9541,.6956;2.0993,-1.4725,-1.7947;-.6027,1.2242,-1.1893;-.8159,.5229,-1.8383;.03,.8026,-.5666;-2.5431,-1.0033,1.6159;-2.6786,-1.4875,.7833;-2.5508,-.0541,1.3504;1.3238,2.9702,-2.002;.5598,2.3973,-1.7678;.9943,3.5759,-2.6735;3.0175,1.1612,-2.9834;2.4046,1.871,-2.6568;3.905,1.5161,-2.8611;1.3001,.1956,.4914;1.5265,1.0316,.9734;.8901,-.4405,1.1231;.0089,-1.6653,1.9163;.1996,-1.8615,2.8397;-1.9114,1.4899,.0357;-.9487,-1.3934,1.8805;-1.9661,2.0348,1.4748;-1.1562,-.0956,3.9427; 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 1472.3947744019 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 2.411e-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 0.041 sec Total time needed 0.060 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:-2.5137,1.5935,.7983;-1.0456,3.488,3.1513;-3.0964,-3.0353,-1.1979;1.1639,-2.4714,-2.3365;.8236,-2.9502,-1.552;-1.1137,-.9675,-2.7876;-1.5764,-.9295,-3.6309;.3905,-1.9506,-2.6406;-1.6981,-1.4749,-2.18;-.7831,2.6722,2.7127;-.8344,1.9702,3.4036;-2.444,-2.3959,-.8942;-1.6633,-2.9235,-.6186;-.9504,.6596,4.5051;-1.76,.8058,5.0066;-.0315,-4.43,.2134;2.7218,-.7564,-1.3649;2.203,-.3691,-.5686;2.8549,.0131,-2.0413;1.7005,2.5917,1.5926;1.6337,3.1112,.7842;.8249,2.6932,2.0257;-.0711,-3.5196,-.0964;.0552,-2.9541,.6956;2.0993,-1.4725,-1.7947;-.6027,1.2242,-1.1893;-.8159,.5229,-1.8383;.03,.8026,-.5666;-2.5431,-1.0033,1.6159;-2.6786,-1.4875,.7833;-2.5508,-.0541,1.3504;1.3238,2.9702,-2.002;.5598,2.3973,-1.7678;.9943,3.5759,-2.6735;3.0175,1.1612,-2.9834;2.4046,1.871,-2.6568;3.905,1.5161,-2.8611;1.3001,.1956,.4914;1.5265,1.0316,.9734;.8901,-.4405,1.1231;.0089,-1.6653,1.9163;.1996,-1.8615,2.8397;-1.9114,1.4899,.0357;-.9487,-1.3934,1.8805;-1.9661,2.0348,1.4748;-1.1562,-.0956,3.9427; 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 3292 GEPOL Volume 1723.3743 GEPOL Surface-area 1347.9041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79704986 1472.39477440 -2617.19182426 -4495.52311373 1878.33128947 -0.16742453 -2282.23463447 1137.43758461 2.00647021 75.000080816325 75.000080816325 150.000161632649 -75.199664703174 -6.718375889551 -81.918040592725 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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44 10 13 11 12 11 29 12 22 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 34 19 20 19 21 19 38 22 23 23 40 25 26 25 27 25 32 25 42 27 37 28 29 28 30 28 43 31 32 31 33 31 35 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020784182 -1144.674301035067 -2.30736 1.07600 -1.23137 -0.90880 -0.67289 -1.58168 0.94583 -0.37102 0.57481 2.08528 5.30035 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:-2.5151,1.5866,.7997;-1.0461,3.4864,3.1471;-3.0943,-3.0341,-1.1994;1.1627,-2.468,-2.3323;.8206,-2.9468,-1.5486;-1.1117,-.964,-2.7857;-1.5728,-.9264,-3.63;.3896,-1.9458,-2.6356;-1.6966,-1.4727,-2.1796;-.7829,2.6698,2.7104;-.8357,1.9688,3.4021;-2.4438,-2.3933,-.8946;-1.6632,-2.9213,-.6197;-.9443,.6558,4.5066;-1.7559,.7968,5.0032;-.0361,-4.4274,.2204;2.7213,-.7521,-1.3657;2.2017,-.3656,-.57;2.8459,.0169,-2.0453;1.703,2.5905,1.5947;1.6327,3.1123,.7884;.827,2.6911,2.0276;-.0731,-3.5173,-.0906;.0515,-2.9507,.7011;2.1016,-1.475,-1.7895;-.6013,1.2289,-1.1897;-.8142,.5259,-1.8376;.0311,.8058,-.5677;-2.547,-1.0068,1.6115;-2.6805,-1.4917,.7788;-2.5537,-.0567,1.3476;1.324,2.9714,-2.0054;.5638,2.391,-1.7795;.9938,3.5657,-2.6849;3.0167,1.1638,-2.9847;2.4108,1.8756,-2.6521;3.9062,1.5123,-2.8611;1.2981,.1971,.4927;1.5255,1.033,.9742;.887,-.44,1.1229;.0047,-1.6629,1.9174;.1967,-1.8592,2.8403;-1.913,1.4848,.0365;-.9532,-1.3914,1.8807;-1.966,2.0286,1.4744;-1.1393,-.0998,3.9445; 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 1472.7919324796 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 2.409e-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 0.052 sec Total time needed 0.070 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.5151,1.5866,.7997;-1.0461,3.4864,3.1471;-3.0943,-3.0341,-1.1994;1.1627,-2.468,-2.3323;.8206,-2.9468,-1.5486;-1.1117,-.964,-2.7857;-1.5728,-.9264,-3.63;.3896,-1.9458,-2.6356;-1.6966,-1.4727,-2.1796;-.7829,2.6698,2.7104;-.8357,1.9688,3.4021;-2.4438,-2.3933,-.8946;-1.6632,-2.9213,-.6197;-.9443,.6558,4.5066;-1.7559,.7968,5.0032;-.0361,-4.4274,.2204;2.7213,-.7521,-1.3657;2.2017,-.3656,-.57;2.8459,.0169,-2.0453;1.703,2.5905,1.5947;1.6327,3.1123,.7884;.827,2.6911,2.0276;-.0731,-3.5173,-.0906;.0515,-2.9507,.7011;2.1016,-1.475,-1.7895;-.6013,1.2289,-1.1897;-.8142,.5259,-1.8376;.0311,.8058,-.5677;-2.547,-1.0068,1.6115;-2.6805,-1.4917,.7788;-2.5537,-.0567,1.3476;1.324,2.9714,-2.0054;.5638,2.391,-1.7795;.9938,3.5657,-2.6849;3.0167,1.1638,-2.9847;2.4108,1.8756,-2.6521;3.9062,1.5123,-2.8611;1.2981,.1971,.4927;1.5255,1.033,.9742;.887,-.44,1.1229;.0047,-1.6629,1.9174;.1967,-1.8592,2.8403;-1.913,1.4848,.0365;-.9532,-1.3914,1.8807;-1.966,2.0286,1.4744;-1.1393,-.0998,3.9445; 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 3282 GEPOL Volume 1722.9253 GEPOL Surface-area 1346.9357 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79716459 1472.79193248 -2617.58909707 -4496.27752215 1878.68842508 -0.16785556 -2282.24398191 1137.44681732 2.00646215 75.000083759678 75.000083759678 150.000167519357 -75.201101928099 -6.718677817517 -81.919779745616 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 21 9 44 10 13 11 12 11 29 12 22 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 34 19 20 19 21 19 38 22 23 23 40 25 26 25 27 25 32 25 42 27 37 28 29 28 30 28 43 31 32 31 33 31 35 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020798365 -1144.674329699857 -2.29904 1.07364 -1.22540 -0.93556 -0.66619 -1.60175 0.93036 -0.37631 0.55405 2.09145 5.31605 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:-2.5159,1.5815,.8001;-1.0469,3.4847,3.1442;-3.0929,-3.0335,-1.2013;1.1617,-2.4669,-2.3289;.8201,-2.9442,-1.5442;-1.1096,-.9619,-2.7845;-1.5695,-.9239,-3.6293;.3879,-1.9454,-2.6325;-1.6959,-1.4697,-2.1788;-.7832,2.6675,2.7087;-.8345,1.9679,3.4015;-2.4438,-2.3916,-.8956;-1.6633,-2.9192,-.6195;-.94,.6546,4.5088;-1.7566,.7889,4.9994;-.04,-4.4255,.2257;2.7206,-.7513,-1.3651;2.2008,-.3643,-.5702;2.8505,.0191,-2.0429;1.7046,2.5897,1.5967;1.6332,3.1133,.7914;.8283,2.6899,2.0293;-.0749,-3.5158,-.0866;.0482,-2.948,.7048;2.0979,-1.4703,-1.7918;-.6001,1.2317,-1.1906;-.8118,.5278,-1.8381;.0314,.8085,-.5677;-2.5499,-1.0096,1.6089;-2.6817,-1.4946,.7759;-2.5561,-.059,1.3456;1.325,2.9724,-2.0105;.5656,2.3927,-1.7795;.9927,3.5586,-2.6964;3.0173,1.1625,-2.9852;2.41,1.8744,-2.655;3.9061,1.5127,-2.8609;1.2965,.1982,.4935;1.5249,1.034,.9748;.8839,-.4387,1.1229;.0015,-1.6609,1.9179;.1946,-1.8577,2.8405;-1.9139,1.4822,.0365;-.9572,-1.3914,1.881;-1.9667,2.0239,1.4747;-1.1224,-.1038,3.9458; 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 1472.9791647063 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 2.403e-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 0.033 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:-2.5159,1.5815,.8001;-1.0469,3.4847,3.1442;-3.0929,-3.0335,-1.2013;1.1617,-2.4669,-2.3289;.8201,-2.9442,-1.5442;-1.1096,-.9619,-2.7845;-1.5695,-.9239,-3.6293;.3879,-1.9454,-2.6325;-1.6959,-1.4697,-2.1788;-.7832,2.6675,2.7087;-.8345,1.9679,3.4015;-2.4438,-2.3916,-.8956;-1.6633,-2.9192,-.6195;-.94,.6546,4.5088;-1.7566,.7889,4.9994;-.04,-4.4255,.2257;2.7206,-.7513,-1.3651;2.2008,-.3643,-.5702;2.8505,.0191,-2.0429;1.7046,2.5897,1.5967;1.6332,3.1133,.7914;.8283,2.6899,2.0293;-.0749,-3.5158,-.0866;.0482,-2.948,.7048;2.0979,-1.4703,-1.7918;-.6001,1.2317,-1.1906;-.8118,.5278,-1.8381;.0314,.8085,-.5677;-2.5499,-1.0096,1.6089;-2.6817,-1.4946,.7759;-2.5561,-.059,1.3456;1.325,2.9724,-2.0105;.5656,2.3927,-1.7795;.9927,3.5586,-2.6964;3.0173,1.1625,-2.9852;2.41,1.8744,-2.655;3.9061,1.5127,-2.8609;1.2965,.1982,.4935;1.5249,1.034,.9748;.8839,-.4387,1.1229;.0015,-1.6609,1.9179;.1946,-1.8577,2.8405;-1.9139,1.4822,.0365;-.9572,-1.3914,1.881;-1.9667,2.0239,1.4747;-1.1224,-.1038,3.9458; 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 3281 GEPOL Volume 1722.8600 GEPOL Surface-area 1346.4385 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79726209 1472.97916471 -2617.77642679 -4496.63675290 1878.86032610 -0.16816015 -2282.24245214 1137.44519005 2.00646367 75.000079798940 75.000079798940 150.000159597879 -75.200891979301 -6.718788602939 -81.919680582240 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 13 11 12 11 29 12 22 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 34 19 20 19 21 19 38 22 23 23 40 25 26 25 27 25 32 25 42 27 37 28 29 28 30 28 43 31 32 31 33 31 35 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020805899 -1144.674362583464 -2.29449 1.07195 -1.22254 -0.93821 -0.66144 -1.59965 0.92198 -0.37824 0.54374 2.08545 5.30080 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:-2.5162,1.5786,.7999;-1.048,3.4826,3.1434;-3.0926,-3.0329,-1.203;1.161,-2.4657,-2.3264;.8191,-2.9438,-1.5423;-1.108,-.9604,-2.7837;-1.567,-.9222,-3.6291;.3881,-1.9429,-2.63;-1.6952,-1.4676,-2.1785;-.7841,2.6657,2.7077;-.8317,1.9666,3.4013;-2.4437,-2.3909,-.8969;-1.6635,-2.9181,-.6185;-.9363,.6541,4.51;-1.7564,.7843,4.9977;-.0424,-4.4241,.2289;2.7208,-.7504,-1.3642;2.2011,-.3635,-.5694;2.8488,.0185,-2.0442;1.7049,2.5899,1.5983;1.6357,3.1136,.7926;.8279,2.6903,2.0294;-.0763,-3.5147,-.0846;.0466,-2.9459,.7062;2.0991,-1.472,-1.7886;-.5992,1.2332,-1.1914;-.8104,.5292,-1.8387;.0318,.8107,-.5673;-2.5515,-1.0117,1.6082;-2.6828,-1.4967,.7749;-2.5587,-.0612,1.3441;1.3259,2.9729,-2.0165;.5651,2.3981,-1.7756;.9918,3.5571,-2.7043;3.0196,1.1607,-2.986;2.4071,1.872,-2.6621;3.907,1.5139,-2.8575;1.2954,.1992,.4939;1.5242,1.0346,.9759;.8823,-.4373,1.1232;-.0005,-1.6597,1.918;.193,-1.8574,2.8404;-1.9143,1.481,.0361;-.96,-1.3923,1.8812;-1.9678,2.0206,1.4754;-1.1131,-.1062,3.9458; 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 1473.0071711326 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 2.402e-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:-2.5162,1.5786,.7999;-1.048,3.4826,3.1434;-3.0926,-3.0329,-1.203;1.161,-2.4657,-2.3264;.8191,-2.9438,-1.5423;-1.108,-.9604,-2.7837;-1.567,-.9222,-3.6291;.3881,-1.9429,-2.63;-1.6952,-1.4676,-2.1785;-.7841,2.6657,2.7077;-.8317,1.9666,3.4013;-2.4437,-2.3909,-.8969;-1.6635,-2.9181,-.6185;-.9363,.6541,4.51;-1.7564,.7843,4.9977;-.0424,-4.4241,.2289;2.7208,-.7504,-1.3642;2.2011,-.3635,-.5694;2.8488,.0185,-2.0442;1.7049,2.5899,1.5983;1.6357,3.1136,.7926;.8279,2.6903,2.0294;-.0763,-3.5147,-.0846;.0466,-2.9459,.7062;2.0991,-1.472,-1.7886;-.5992,1.2332,-1.1914;-.8104,.5292,-1.8387;.0318,.8107,-.5673;-2.5515,-1.0117,1.6082;-2.6828,-1.4967,.7749;-2.5587,-.0612,1.3441;1.3259,2.9729,-2.0165;.5651,2.3981,-1.7756;.9918,3.5571,-2.7043;3.0196,1.1607,-2.986;2.4071,1.872,-2.6621;3.907,1.5139,-2.8575;1.2954,.1992,.4939;1.5242,1.0346,.9759;.8823,-.4373,1.1232;-.0005,-1.6597,1.918;.193,-1.8574,2.8404;-1.9143,1.481,.0361;-.96,-1.3923,1.8812;-1.9678,2.0206,1.4754;-1.1131,-.1062,3.9458; 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 3281 GEPOL Volume 1722.9704 GEPOL Surface-area 1346.3942 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79732182 1473.00717113 -2617.80449296 -4496.69256956 1878.88807660 -0.16820499 -2282.23308438 1137.43576255 2.00647207 75.000077628217 75.000077628217 150.000155256433 -75.199768699243 -6.718773281457 -81.918541980700 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 21 9 44 10 13 11 12 11 29 12 22 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 34 19 20 19 21 19 38 22 23 23 40 25 26 25 27 25 32 25 42 27 37 28 29 28 30 28 43 31 32 31 33 31 35 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020807269 -1144.674384945738 -2.29937 1.07111 -1.22826 -0.93934 -0.65891 -1.59825 0.92543 -0.37796 0.54747 2.08872 5.30910 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:-2.5169,1.5741,.8002;-1.0498,3.4794,3.1414;-3.0922,-3.0315,-1.2064;1.1598,-2.4647,-2.3225;.8193,-2.942,-1.5373;-1.1053,-.9575,-2.7822;-1.5624,-.919,-3.6285;.3865,-1.9426,-2.6269;-1.6938,-1.4647,-2.1781;-.7848,2.6623,2.7067;-.8303,1.9645,3.4014;-2.4434,-2.39,-.8989;-1.6632,-2.9168,-.6192;-.9303,.6536,4.5126;-1.7562,.7762,4.9939;-.0473,-4.422,.2339;2.7204,-.7502,-1.3625;2.2014,-.3631,-.5678;2.8541,.019,-2.0415;1.7057,2.5907,1.6001;1.6386,3.1148,.7943;.8283,2.6901,2.0305;-.0788,-3.5132,-.0814;.0431,-2.943,.7087;2.0959,-1.4683,-1.7897;-.5981,1.2365,-1.1914;-.8095,.5324,-1.8386;.0328,.815,-.5664;-2.5543,-1.0156,1.608;-2.6848,-1.4994,.7737;-2.5614,-.065,1.3436;1.3246,2.9756,-2.0245;.5655,2.3992,-1.7808;.9907,3.5535,-2.7187;3.0197,1.1591,-2.9852;2.4075,1.872,-2.6618;3.9078,1.5121,-2.8599;1.2937,.201,.4946;1.5238,1.0355,.9777;.8795,-.4346,1.124;-.0039,-1.6582,1.918;.1901,-1.8579,2.84;-1.9158,1.4786,.0356;-.9644,-1.3931,1.8818;-1.9689,2.0158,1.4763;-1.0969,-.109,3.947; 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 1473.0851958119 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 2.398e-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 0.031 sec Total time needed 0.049 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:-2.5169,1.5741,.8002;-1.0498,3.4794,3.1414;-3.0922,-3.0315,-1.2064;1.1598,-2.4647,-2.3225;.8193,-2.942,-1.5373;-1.1053,-.9575,-2.7822;-1.5624,-.919,-3.6285;.3865,-1.9426,-2.6269;-1.6938,-1.4647,-2.1781;-.7848,2.6623,2.7067;-.8303,1.9645,3.4014;-2.4434,-2.39,-.8989;-1.6632,-2.9168,-.6192;-.9303,.6536,4.5126;-1.7562,.7762,4.9939;-.0473,-4.422,.2339;2.7204,-.7502,-1.3625;2.2014,-.3631,-.5678;2.8541,.019,-2.0415;1.7057,2.5907,1.6001;1.6386,3.1148,.7943;.8283,2.6901,2.0305;-.0788,-3.5132,-.0814;.0431,-2.943,.7087;2.0959,-1.4683,-1.7897;-.5981,1.2365,-1.1914;-.8095,.5324,-1.8386;.0328,.815,-.5664;-2.5543,-1.0156,1.608;-2.6848,-1.4994,.7737;-2.5614,-.065,1.3436;1.3246,2.9756,-2.0245;.5655,2.3992,-1.7808;.9907,3.5535,-2.7187;3.0197,1.1591,-2.9852;2.4075,1.872,-2.6618;3.9078,1.5121,-2.8599;1.2937,.201,.4946;1.5238,1.0355,.9777;.8795,-.4346,1.124;-.0039,-1.6582,1.918;.1901,-1.8579,2.84;-1.9158,1.4786,.0356;-.9644,-1.3931,1.8818;-1.9689,2.0158,1.4763;-1.0969,-.109,3.947; 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 3279 GEPOL Volume 1723.1099 GEPOL Surface-area 1346.0661 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79739009 1473.08519581 -2617.88258590 -4496.84784003 1878.96525413 -0.16838398 -2282.22694741 1137.42955733 2.00647762 75.000071688730 75.000071688730 150.000143377459 -75.198997971505 -6.718816368612 -81.917814340117 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 13 11 12 11 29 12 22 13 14 13 45 15 22 16 17 16 18 16 24 17 37 18 34 19 20 19 21 19 38 22 23 23 40 25 26 25 27 25 32 25 42 27 37 28 29 28 30 28 43 31 32 31 33 31 35 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020809260 -1144.674401666397 -2.29045 1.07066 -1.21979 -0.94622 -0.65664 -1.60286 0.91203 -0.37813 0.53390 2.08377 5.29652 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:-2.5169,1.5741,.8002;-1.0498,3.4794,3.1414;-3.0922,-3.0315,-1.2064;1.1598,-2.4647,-2.3225;.8193,-2.942,-1.5373;-1.1053,-.9575,-2.7822;-1.5624,-.919,-3.6285;.3865,-1.9426,-2.6269;-1.6938,-1.4647,-2.1781;-.7848,2.6623,2.7067;-.8303,1.9645,3.4014;-2.4434,-2.39,-.8989;-1.6632,-2.9168,-.6192;-.9303,.6536,4.5126;-1.7562,.7762,4.9939;-.0473,-4.422,.2339;2.7204,-.7502,-1.3625;2.2014,-.3631,-.5678;2.8541,.019,-2.0415;1.7057,2.5907,1.6001;1.6386,3.1148,.7943;.8283,2.6901,2.0305;-.0788,-3.5132,-.0814;.0431,-2.943,.7087;2.0959,-1.4683,-1.7897;-.5981,1.2365,-1.1914;-.8095,.5324,-1.8386;.0328,.815,-.5664;-2.5543,-1.0156,1.608;-2.6848,-1.4994,.7737;-2.5614,-.065,1.3436;1.3246,2.9756,-2.0245;.5655,2.3992,-1.7808;.9907,3.5535,-2.7187;3.0197,1.1591,-2.9852;2.4075,1.872,-2.6618;3.9078,1.5121,-2.8599;1.2937,.201,.4946;1.5238,1.0355,.9777;.8795,-.4346,1.124;-.0039,-1.6582,1.918;.1901,-1.8579,2.84;-1.9158,1.4786,.0356;-.9644,-1.3931,1.8818;-1.9689,2.0158,1.4763;-1.0969,-.109,3.947; 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 1473.0851958119 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 2.398e-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:-2.5169,1.5741,.8002;-1.0498,3.4794,3.1414;-3.0922,-3.0315,-1.2064;1.1598,-2.4647,-2.3225;.8193,-2.942,-1.5373;-1.1053,-.9575,-2.7822;-1.5624,-.919,-3.6285;.3865,-1.9426,-2.6269;-1.6938,-1.4647,-2.1781;-.7848,2.6623,2.7067;-.8303,1.9645,3.4014;-2.4434,-2.39,-.8989;-1.6632,-2.9168,-.6192;-.9303,.6536,4.5126;-1.7562,.7762,4.9939;-.0473,-4.422,.2339;2.7204,-.7502,-1.3625;2.2014,-.3631,-.5678;2.8541,.019,-2.0415;1.7057,2.5907,1.6001;1.6386,3.1148,.7943;.8283,2.6901,2.0305;-.0788,-3.5132,-.0814;.0431,-2.943,.7087;2.0959,-1.4683,-1.7897;-.5981,1.2365,-1.1914;-.8095,.5324,-1.8386;.0328,.815,-.5664;-2.5543,-1.0156,1.608;-2.6848,-1.4994,.7737;-2.5614,-.065,1.3436;1.3246,2.9756,-2.0245;.5655,2.3992,-1.7808;.9907,3.5535,-2.7187;3.0197,1.1591,-2.9852;2.4075,1.872,-2.6618;3.9078,1.5121,-2.8599;1.2937,.201,.4946;1.5238,1.0355,.9777;.8795,-.4346,1.124;-.0039,-1.6582,1.918;.1901,-1.8579,2.84;-1.9158,1.4786,.0356;-.9644,-1.3931,1.8818;-1.9689,2.0158,1.4763;-1.0969,-.109,3.947; 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 3279 GEPOL Volume 1723.1099 GEPOL Surface-area 1346.0661 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79741647 1473.08519581 -2617.88261228 -4496.84924595 1878.96663366 -0.16838410 -2282.22879668 1137.43138021 2.00647603 75.000071690430 75.000071690430 150.000143380860 -75.199048420082 -6.718818348314 -81.917866768396 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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