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:-1.4895,.2336,.4491;-1.6554,3.3119,.5113;.2859,2.8667,3.6139;2.3627,1.6692,-.8441;2.1945,2.4667,-.2784;-.3383,-3.8156,.2472;.1799,-3.7971,1.0865;2.9617,1.954,-1.5421;-.4265,-4.7453,.0126;-1.9809,2.8701,1.3249;-2.7187,3.4013,1.6435;.3245,2.5032,2.723;-.5569,2.6792,2.3222;.5152,-.1682,2.2587;.2593,-.6888,3.028;1.806,-1.8139,-.7308;-.0355,-1.0932,-2.9143;-.9882,-1.4853,-2.8852;-.0889,-.1604,-2.5085;2.5308,-.7978,.3909;1.868,-.6686,1.0937;2.5762,.0732,-.05;1.359,-2.4255,-1.3759;.7501,-2.9723,-.8303;.5715,-1.6722,-2.254;1.227,-3.6605,2.4356;1.8702,-3.0096,2.1328;1.714,-4.4912,2.4471;-.7818,3.8329,-.9343;-.6346,2.9799,-1.3843;-1.2182,4.4006,-1.5779;-.163,1.1721,-1.7123;-.6315,.8436,-.9046;.7685,1.3297,-1.4263;1.6739,3.7919,.6222;1.2967,3.3934,1.4295;.8953,4.0121,.0856;-2.3715,-2.0681,-2.7774;-2.5099,-2.146,-1.7934;-2.9827,-1.3827,-3.0692;-2.6048,-2.2324,-.1454;-2.3028,-1.3401,.113;-.789,.0117,1.1019;-1.8565,-2.8202,.0699;-1.8967,1.05,.79;.519,.7704,2.5528; 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 1472.0094809008 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 2.311e-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 0.026 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:-1.4895,.2336,.4491;-1.6554,3.3119,.5113;.2859,2.8667,3.6139;2.3627,1.6692,-.8441;2.1945,2.4667,-.2784;-.3383,-3.8156,.2472;.1799,-3.7971,1.0865;2.9617,1.954,-1.5421;-.4265,-4.7453,.0126;-1.9809,2.8701,1.3249;-2.7187,3.4013,1.6435;.3245,2.5032,2.723;-.5569,2.6792,2.3222;.5152,-.1682,2.2587;.2593,-.6888,3.028;1.806,-1.8139,-.7308;-.0355,-1.0932,-2.9143;-.9882,-1.4853,-2.8852;-.0889,-.1604,-2.5085;2.5308,-.7978,.3909;1.868,-.6686,1.0937;2.5762,.0732,-.05;1.359,-2.4255,-1.3759;.7501,-2.9723,-.8303;.5715,-1.6722,-2.254;1.227,-3.6605,2.4356;1.8702,-3.0096,2.1328;1.714,-4.4912,2.4471;-.7818,3.8329,-.9343;-.6346,2.9799,-1.3843;-1.2182,4.4006,-1.5779;-.163,1.1721,-1.7123;-.6315,.8436,-.9046;.7685,1.3297,-1.4263;1.6739,3.7919,.6222;1.2967,3.3934,1.4295;.8953,4.0121,.0856;-2.3715,-2.0681,-2.7774;-2.5099,-2.146,-1.7934;-2.9827,-1.3827,-3.0692;-2.6048,-2.2324,-.1454;-2.3028,-1.3401,.113;-.789,.0117,1.1019;-1.8565,-2.8202,.0699;-1.8967,1.05,.79;.519,.7704,2.5528; 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 1720.8557 GEPOL Surface-area 1329.5758 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80009065 1472.00948090 -2616.80957155 -4494.39170596 1877.58213440 -0.16816965 -2282.21574318 1137.41565253 2.00649230 75.000053261168 75.000053261168 150.000106522335 -75.196228776254 -6.719364033529 -81.915592809783 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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12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020954036 -1144.674464650484 -1.00398 -0.10426 -1.10823 2.27179 -0.26847 2.00333 2.75329 -0.38112 2.37218 3.29678 8.37974 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:-1.49,.2317,.4475;-1.6555,3.3127,.514;.2895,2.8633,3.6121;2.3632,1.6692,-.8441;2.1942,2.4666,-.2789;-.3408,-3.8146,.2447;.177,-3.7923,1.084;2.9616,1.9551,-1.5417;-.4252,-4.7453,.0132;-1.9811,2.8668,1.3256;-2.7176,3.3968,1.6469;.3281,2.5024,2.7204;-.5543,2.6781,2.3217;.5143,-.1695,2.2555;.2628,-.6907,3.025;1.8053,-1.8162,-.7287;-.0339,-1.0929,-2.9133;-.9849,-1.4892,-2.8868;-.0918,-.1612,-2.5059;2.5302,-.7953,.3916;1.8683,-.6657,1.0943;2.575,.075,-.0501;1.3597,-2.4267,-1.3749;.7493,-2.9734,-.8299;.5734,-1.6705,-2.2516;1.2233,-3.6547,2.4367;1.8679,-3.0063,2.1336;1.7119,-4.4845,2.4541;-.7824,3.8342,-.931;-.6345,2.9818,-1.3817;-1.2213,4.4007,-1.5736;-.1618,1.1731,-1.7125;-.6286,.8405,-.9058;.7699,1.3297,-1.427;1.6753,3.794,.6208;1.2977,3.3946,1.4273;.8964,4.0155,.0856;-2.3698,-2.0678,-2.7778;-2.5144,-2.1459,-1.7946;-2.9832,-1.3851,-3.0712;-2.6084,-2.2342,-.1457;-2.3039,-1.3426,.1126;-.7894,.0095,1.1;-1.8582,-2.8214,.0662;-1.8954,1.0485,.7896;.5204,.7687,2.5504; 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 1472.2003662887 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 0.019 sec Total time needed 0.037 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:-1.49,.2317,.4475;-1.6555,3.3127,.514;.2895,2.8633,3.6121;2.3632,1.6692,-.8441;2.1942,2.4666,-.2789;-.3408,-3.8146,.2447;.177,-3.7923,1.084;2.9616,1.9551,-1.5417;-.4252,-4.7453,.0132;-1.9811,2.8668,1.3256;-2.7176,3.3968,1.6469;.3281,2.5024,2.7204;-.5543,2.6781,2.3217;.5143,-.1695,2.2555;.2628,-.6907,3.025;1.8053,-1.8162,-.7287;-.0339,-1.0929,-2.9133;-.9849,-1.4892,-2.8868;-.0918,-.1612,-2.5059;2.5302,-.7953,.3916;1.8683,-.6657,1.0943;2.575,.075,-.0501;1.3597,-2.4267,-1.3749;.7493,-2.9734,-.8299;.5734,-1.6705,-2.2516;1.2233,-3.6547,2.4367;1.8679,-3.0063,2.1336;1.7119,-4.4845,2.4541;-.7824,3.8342,-.931;-.6345,2.9818,-1.3817;-1.2213,4.4007,-1.5736;-.1618,1.1731,-1.7125;-.6286,.8405,-.9058;.7699,1.3297,-1.427;1.6753,3.794,.6208;1.2977,3.3946,1.4273;.8964,4.0155,.0856;-2.3698,-2.0678,-2.7778;-2.5144,-2.1459,-1.7946;-2.9832,-1.3851,-3.0712;-2.6084,-2.2342,-.1457;-2.3039,-1.3426,.1126;-.7894,.0095,1.1;-1.8582,-2.8214,.0662;-1.8954,1.0485,.7896;.5204,.7687,2.5504; 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 3260 GEPOL Volume 1720.6413 GEPOL Surface-area 1329.4004 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80010129 1472.20036629 -2617.00046757 -4494.76641645 1877.76594887 -0.16819343 -2282.22458879 1137.42448750 2.00648449 75.000044092052 75.000044092052 150.000088184105 -75.197366317651 -6.719448125326 -81.916814442977 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 43 6 25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020960004 -1144.674464457446 -0.99845 -0.10420 -1.10266 2.26212 -0.27067 1.99145 2.76462 -0.38230 2.38232 3.29502 8.37528 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:-1.4904,.2248,.4432;-1.6587,3.3065,.5189;.3022,2.8552,3.6065;2.3639,1.6707,-.8438;2.1949,2.4692,-.2812;-.3468,-3.8094,.2394;.1689,-3.7836,1.0797;2.9612,1.9574,-1.5418;-.4249,-4.7415,.0114;-1.9805,2.8569,1.3306;-2.7148,3.3848,1.6573;.3402,2.499,2.7131;-.5444,2.6733,2.3195;.514,-.1744,2.2469;.2699,-.6973,3.0163;1.8025,-1.8172,-.7268;-.0301,-1.0957,-2.9115;-.9848,-1.4832,-2.8848;-.079,-.1636,-2.5045;2.5302,-.7885,.3931;1.8686,-.6593,1.0952;2.5728,.081,-.0498;1.3618,-2.4305,-1.3721;.7506,-2.9765,-.8254;.5707,-1.6783,-2.2474;1.2107,-3.6356,2.4423;1.8584,-2.9922,2.1378;1.703,-4.4632,2.4712;-.7852,3.8368,-.9202;-.6359,2.9863,-1.3733;-1.2288,4.4022,-1.56;-.1589,1.173,-1.7143;-.6277,.8426,-.9081;.7716,1.3311,-1.4263;1.6801,3.8018,.6176;1.3022,3.3996,1.4223;.9001,4.0238,.0849;-2.365,-2.0709,-2.7821;-2.5186,-2.1531,-1.8005;-2.9851,-1.3936,-3.0738;-2.6184,-2.2399,-.1491;-2.3105,-1.3489,.1084;-.7889,.0024,1.0949;-1.8643,-2.8243,.0606;-1.8923,1.0422,.7885;.5233,.7629,2.5431; 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 1472.6201411131 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 2.311e-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:-1.4904,.2248,.4432;-1.6587,3.3065,.5189;.3022,2.8552,3.6065;2.3639,1.6707,-.8438;2.1949,2.4692,-.2812;-.3468,-3.8094,.2394;.1689,-3.7836,1.0797;2.9612,1.9574,-1.5418;-.4249,-4.7415,.0114;-1.9805,2.8569,1.3306;-2.7148,3.3848,1.6573;.3402,2.499,2.7131;-.5444,2.6733,2.3195;.514,-.1744,2.2469;.2699,-.6973,3.0163;1.8025,-1.8172,-.7268;-.0301,-1.0957,-2.9115;-.9848,-1.4832,-2.8848;-.079,-.1636,-2.5045;2.5302,-.7885,.3931;1.8686,-.6593,1.0952;2.5728,.081,-.0498;1.3618,-2.4305,-1.3721;.7506,-2.9765,-.8254;.5707,-1.6783,-2.2474;1.2107,-3.6356,2.4423;1.8584,-2.9922,2.1378;1.703,-4.4632,2.4712;-.7852,3.8368,-.9202;-.6359,2.9863,-1.3733;-1.2288,4.4022,-1.56;-.1589,1.173,-1.7143;-.6277,.8426,-.9081;.7716,1.3311,-1.4263;1.6801,3.8018,.6176;1.3022,3.3996,1.4223;.9001,4.0238,.0849;-2.365,-2.0709,-2.7821;-2.5186,-2.1531,-1.8005;-2.9851,-1.3936,-3.0738;-2.6184,-2.2399,-.1491;-2.3105,-1.3489,.1084;-.7889,.0024,1.0949;-1.8643,-2.8243,.0606;-1.8923,1.0422,.7885;.5233,.7629,2.5431; 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 3265 GEPOL Volume 1720.4426 GEPOL Surface-area 1329.2170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80018035 1472.62014111 -2617.42032146 -4495.57845196 1878.15813049 -0.16867499 -2282.23559221 1137.43541186 2.00647489 75.000050554093 75.000050554093 150.000101108187 -75.198445166736 -6.719526143630 -81.917971310366 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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6 25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020974652 -1144.674522262068 -0.99854 -0.10882 -1.10737 2.25562 -0.27586 1.97976 2.79014 -0.38432 2.40581 3.30661 8.40473 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:-1.4913,.2202,.4402;-1.6591,3.3022,.5241;.3116,2.8498,3.6026;2.3647,1.6732,-.8443;2.1966,2.4727,-.2831;-.3493,-3.8058,.2373;.1622,-3.7775,1.0798;2.9616,1.9591,-1.5431;-.4241,-4.7388,.0111;-1.9795,2.8493,1.3346;-2.7133,3.376,1.6651;.3486,2.4959,2.7082;-.5378,2.6681,2.318;.5137,-.1781,2.2414;.2745,-.7019,3.0121;1.8045,-1.8207,-.7256;-.0283,-1.0968,-2.9105;-.9809,-1.4899,-2.8845;-.0823,-.1647,-2.5045;2.5312,-.7851,.3936;1.8682,-.6562,1.095;2.5724,.0838,-.051;1.3623,-2.4327,-1.3708;.7482,-2.9761,-.8243;.576,-1.6754,-2.2457;1.201,-3.6211,2.4466;1.851,-2.9806,2.1396;1.6936,-4.4484,2.484;-.7879,3.8383,-.9129;-.6368,2.9897,-1.3686;-1.2351,4.4035,-1.5506;-.1573,1.1733,-1.715;-.6264,.8427,-.9093;.7731,1.3318,-1.4264;1.6835,3.8076,.6156;1.3069,3.4032,1.42;.9023,4.029,.0843;-2.3628,-2.0735,-2.7852;-2.5182,-2.1553,-1.804;-2.9832,-1.3964,-3.0771;-2.6248,-2.2439,-.1518;-2.316,-1.3532,.1055;-.7895,-.003,1.0914;-1.87,-2.8278,.0579;-1.8924,1.0373,.7873;.5265,.7591,2.538; 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 1472.8203651954 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 0.028 sec Total time needed 0.046 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:-1.4913,.2202,.4402;-1.6591,3.3022,.5241;.3116,2.8498,3.6026;2.3647,1.6732,-.8443;2.1966,2.4727,-.2831;-.3493,-3.8058,.2373;.1622,-3.7775,1.0798;2.9616,1.9591,-1.5431;-.4241,-4.7388,.0111;-1.9795,2.8493,1.3346;-2.7133,3.376,1.6651;.3486,2.4959,2.7082;-.5378,2.6681,2.318;.5137,-.1781,2.2414;.2745,-.7019,3.0121;1.8045,-1.8207,-.7256;-.0283,-1.0968,-2.9105;-.9809,-1.4899,-2.8845;-.0823,-.1647,-2.5045;2.5312,-.7851,.3936;1.8682,-.6562,1.095;2.5724,.0838,-.051;1.3623,-2.4327,-1.3708;.7482,-2.9761,-.8243;.576,-1.6754,-2.2457;1.201,-3.6211,2.4466;1.851,-2.9806,2.1396;1.6936,-4.4484,2.484;-.7879,3.8383,-.9129;-.6368,2.9897,-1.3686;-1.2351,4.4035,-1.5506;-.1573,1.1733,-1.715;-.6264,.8427,-.9093;.7731,1.3318,-1.4264;1.6835,3.8076,.6156;1.3069,3.4032,1.42;.9023,4.029,.0843;-2.3628,-2.0735,-2.7852;-2.5182,-2.1553,-1.804;-2.9832,-1.3964,-3.0771;-2.6248,-2.2439,-.1518;-2.316,-1.3532,.1055;-.7895,-.003,1.0914;-1.87,-2.8278,.0579;-1.8924,1.0373,.7873;.5265,.7591,2.538; 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 3265 GEPOL Volume 1720.4524 GEPOL Surface-area 1329.3174 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80024622 1472.82036520 -2617.62061142 -4495.97575375 1878.35514233 -0.16879429 -2282.23069584 1137.43044962 2.00647934 75.000047364897 75.000047364897 150.000094729795 -75.197720956892 -6.719456525882 -81.917177482775 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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25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020981420 -1144.674567024443 -0.99392 -0.11200 -1.10592 2.24924 -0.27815 1.97109 2.80469 -0.38407 2.42062 3.31175 8.41779 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:-1.4936,.2149,.4371;-1.6575,3.2967,.5325;.3239,2.8431,3.5981;2.3655,1.6775,-.8467;2.199,2.4775,-.2854;-.3507,-3.8012,.2364;.1547,-3.7691,1.0822;2.9626,1.9621,-1.5461;-.4234,-4.7352,.013;-1.9775,2.8399,1.3408;-2.7116,3.3652,1.6749;.3585,2.4906,2.7028;-.5293,2.6621,2.3155;.514,-.1831,2.2357;.2791,-.7075,3.0081;1.8062,-1.8192,-.726;-.0264,-1.0983,-2.9096;-.9786,-1.493,-2.8857;-.0824,-.1661,-2.5041;2.5342,-.7821,.3931;1.8695,-.6538,1.0943;2.5747,.0868,-.0521;1.3639,-2.433,-1.3694;.7497,-2.9757,-.8225;.5785,-1.677,-2.2455;1.1878,-3.6037,2.4532;1.8382,-2.9641,2.143;1.6798,-4.4308,2.4973;-.7915,3.8394,-.9046;-.6399,2.9926,-1.363;-1.2422,4.4053,-1.5396;-.157,1.1734,-1.7155;-.6232,.8374,-.9105;.7735,1.3345,-1.4283;1.6876,3.8137,.6134;1.3129,3.4074,1.4181;.9052,4.0354,.0835;-2.3603,-2.0773,-2.7891;-2.5169,-2.1583,-1.8085;-2.9799,-1.4006,-3.0837;-2.6318,-2.2484,-.1558;-2.3231,-1.3579,.1019;-.7914,-.0097,1.0877;-1.8784,-2.8331,.0553;-1.8945,1.0316,.7855;.5303,.7542,2.5322; 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 1472.9899261195 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 2.311e-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 0.030 sec Total time needed 0.048 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:-1.4936,.2149,.4371;-1.6575,3.2967,.5325;.3239,2.8431,3.5981;2.3655,1.6775,-.8467;2.199,2.4775,-.2854;-.3507,-3.8012,.2364;.1547,-3.7691,1.0822;2.9626,1.9621,-1.5461;-.4234,-4.7352,.013;-1.9775,2.8399,1.3408;-2.7116,3.3652,1.6749;.3585,2.4906,2.7028;-.5293,2.6621,2.3155;.514,-.1831,2.2357;.2791,-.7075,3.0081;1.8062,-1.8192,-.726;-.0264,-1.0983,-2.9096;-.9786,-1.493,-2.8857;-.0824,-.1661,-2.5041;2.5342,-.7821,.3931;1.8695,-.6538,1.0943;2.5747,.0868,-.0521;1.3639,-2.433,-1.3694;.7497,-2.9757,-.8225;.5785,-1.677,-2.2455;1.1878,-3.6037,2.4532;1.8382,-2.9641,2.143;1.6798,-4.4308,2.4973;-.7915,3.8394,-.9046;-.6399,2.9926,-1.363;-1.2422,4.4053,-1.5396;-.157,1.1734,-1.7155;-.6232,.8374,-.9105;.7735,1.3345,-1.4283;1.6876,3.8137,.6134;1.3129,3.4074,1.4181;.9052,4.0354,.0835;-2.3603,-2.0773,-2.7891;-2.5169,-2.1583,-1.8085;-2.9799,-1.4006,-3.0837;-2.6318,-2.2484,-.1558;-2.3231,-1.3579,.1019;-.7914,-.0097,1.0877;-1.8784,-2.8331,.0553;-1.8945,1.0316,.7855;.5303,.7542,2.5322; 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 3264 GEPOL Volume 1720.5712 GEPOL Surface-area 1329.6428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80030475 1472.98992612 -2617.79023087 -4496.31938403 1878.52915316 -0.16881630 -2282.22135748 1137.42105273 2.00648770 75.000049294484 75.000049294484 150.000098588969 -75.196483257133 -6.719330297875 -81.915813555009 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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43 6 25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020985751 -1144.674618612402 -0.99092 -0.11522 -1.10615 2.24593 -0.27761 1.96832 2.81718 -0.38111 2.43607 3.32149 8.44256 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:-1.4997,.2001,.429;-1.6571,3.2781,.5532;.3589,2.8229,3.5867;2.3683,1.6911,-.854;2.2045,2.494,-.2954;-.3553,-3.7916,.2364;.1373,-3.7482,1.0889;2.9637,1.9711,-1.5573;-.4207,-4.7277,.019;-1.9699,2.8157,1.3607;-2.7042,3.3368,1.7035;.3865,2.4757,2.6887;-.5069,2.6424,2.3117;.5164,-.1967,2.22;.2919,-.7217,2.9963;1.8159,-1.8182,-.7256;-.0203,-1.102,-2.9084;-.9705,-1.5023,-2.8893;-.0826,-.1691,-2.506;2.5433,-.774,.3893;1.8748,-.6473,1.0895;2.5817,.0946,-.0571;1.3685,-2.4326,-1.3652;.7503,-2.9701,-.8177;.5876,-1.6781,-2.2446;1.1486,-3.5551,2.4717;1.8005,-2.9189,2.1552;1.6385,-4.3819,2.5385;-.8012,3.8412,-.8821;-.6467,2.9996,-1.3482;-1.2611,4.4085,-1.51;-.1557,1.1728,-1.7169;-.628,.8403,-.9143;.7735,1.3333,-1.4255;1.6979,3.8299,.6077;1.3295,3.4159,1.4117;.9122,4.0511,.0819;-2.3526,-2.088,-2.8002;-2.5163,-2.1702,-1.8215;-2.9688,-1.412,-3.1036;-2.6492,-2.2597,-.1674;-2.3433,-1.3687,.09;-.7955,-.0289,1.076;-1.8978,-2.8445,.0471;-1.8992,1.0153,.7827;.5407,.7408,2.5164; 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 1473.4246852849 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 0.054 sec Total time needed 0.071 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:-1.4997,.2001,.429;-1.6571,3.2781,.5532;.3589,2.8229,3.5867;2.3683,1.6911,-.854;2.2045,2.494,-.2954;-.3553,-3.7916,.2364;.1373,-3.7482,1.0889;2.9637,1.9711,-1.5573;-.4207,-4.7277,.019;-1.9699,2.8157,1.3607;-2.7042,3.3368,1.7035;.3865,2.4757,2.6887;-.5069,2.6424,2.3117;.5164,-.1967,2.22;.2919,-.7217,2.9963;1.8159,-1.8182,-.7256;-.0203,-1.102,-2.9084;-.9705,-1.5023,-2.8893;-.0826,-.1691,-2.506;2.5433,-.774,.3893;1.8748,-.6473,1.0895;2.5817,.0946,-.0571;1.3685,-2.4326,-1.3652;.7503,-2.9701,-.8177;.5876,-1.6781,-2.2446;1.1486,-3.5551,2.4717;1.8005,-2.9189,2.1552;1.6385,-4.3819,2.5385;-.8012,3.8412,-.8821;-.6467,2.9996,-1.3482;-1.2611,4.4085,-1.51;-.1557,1.1728,-1.7169;-.628,.8403,-.9143;.7735,1.3333,-1.4255;1.6979,3.8299,.6077;1.3295,3.4159,1.4117;.9122,4.0511,.0819;-2.3526,-2.088,-2.8002;-2.5163,-2.1702,-1.8215;-2.9688,-1.412,-3.1036;-2.6492,-2.2597,-.1674;-2.3433,-1.3687,.09;-.7955,-.0289,1.076;-1.8978,-2.8445,.0471;-1.8992,1.0153,.7827;.5407,.7408,2.5164; 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 3269 GEPOL Volume 1720.8110 GEPOL Surface-area 1330.3767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.80036872 1473.42468528 -2618.22505401 -4497.19392019 1878.96886618 -0.16890462 -2282.21005103 1137.40968230 2.00649782 75.000071409724 75.000071409724 150.000142819449 -75.194789545855 -6.719060201146 -81.913849747001 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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23 5 43 6 25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.020996030 -1144.674693795798 -0.99801 -0.12184 -1.11985 2.23484 -0.27554 1.95929 2.84679 -0.37228 2.47452 3.34905 8.51260 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:-1.5029,.1964,.4275;-1.6567,3.2746,.5609;.3712,2.8147,3.5837;2.3672,1.6947,-.8577;2.2051,2.4979,-.2994;-.357,-3.7903,.2363;.1302,-3.7411,1.0919;2.9619,1.9733,-1.5617;-.4182,-4.7274,.0226;-1.9668,2.8089,1.3677;-2.7003,3.3281,1.7141;.395,2.4704,2.6845;-.5004,2.6373,2.3123;.5174,-.2008,2.2142;.2971,-.7246,2.992;1.8184,-1.8158,-.7252;-.0176,-1.1025,-2.9084;-.9682,-1.5014,-2.8895;-.0784,-.1695,-2.5067;2.5473,-.7713,.3869;1.8779,-.6461,1.0862;2.584,.0971,-.0594;1.3707,-2.4314,-1.3634;.7521,-2.9674,-.8151;.5893,-1.6788,-2.2437;1.1338,-3.5408,2.4773;1.7877,-2.9073,2.1611;1.6233,-4.367,2.5558;-.8043,3.8411,-.8754;-.6486,3.0015,-1.3446;-1.2679,4.4086,-1.5;-.1587,1.1725,-1.7173;-.6264,.8358,-.9139;.7705,1.3386,-1.4291;1.7003,3.8336,.6053;1.3346,3.4163,1.4087;.9129,4.0548,.0824;-2.3488,-2.0919,-2.8048;-2.5171,-2.1721,-1.8266;-2.9647,-1.4177,-3.1129;-2.6529,-2.2626,-.1726;-2.3483,-1.3716,.0861;-.7982,-.0342,1.073;-1.9015,-2.8468,.0436;-1.9009,1.0112,.7834;.545,.737,2.5101; 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 1473.6506926642 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 0.048 sec Total time needed 0.066 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:-1.5029,.1964,.4275;-1.6567,3.2746,.5609;.3712,2.8147,3.5837;2.3672,1.6947,-.8577;2.2051,2.4979,-.2994;-.357,-3.7903,.2363;.1302,-3.7411,1.0919;2.9619,1.9733,-1.5617;-.4182,-4.7274,.0226;-1.9668,2.8089,1.3677;-2.7003,3.3281,1.7141;.395,2.4704,2.6845;-.5004,2.6373,2.3123;.5174,-.2008,2.2142;.2971,-.7246,2.992;1.8184,-1.8158,-.7252;-.0176,-1.1025,-2.9084;-.9682,-1.5014,-2.8895;-.0784,-.1695,-2.5067;2.5473,-.7713,.3869;1.8779,-.6461,1.0862;2.584,.0971,-.0594;1.3707,-2.4314,-1.3634;.7521,-2.9674,-.8151;.5893,-1.6788,-2.2437;1.1338,-3.5408,2.4773;1.7877,-2.9073,2.1611;1.6233,-4.367,2.5558;-.8043,3.8411,-.8754;-.6486,3.0015,-1.3446;-1.2679,4.4086,-1.5;-.1587,1.1725,-1.7173;-.6264,.8358,-.9139;.7705,1.3386,-1.4291;1.7003,3.8336,.6053;1.3346,3.4163,1.4087;.9129,4.0548,.0824;-2.3488,-2.0919,-2.8048;-2.5171,-2.1721,-1.8266;-2.9647,-1.4177,-3.1129;-2.6529,-2.2626,-.1726;-2.3483,-1.3716,.0861;-.7982,-.0342,1.073;-1.9015,-2.8468,.0436;-1.9009,1.0112,.7834;.545,.737,2.5101; 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 3270 GEPOL Volume 1720.5752 GEPOL Surface-area 1330.3103 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80040345 1473.65069266 -2618.45109611 -4497.64041466 1879.18931855 -0.16893884 -2282.21300237 1137.41259892 2.00649527 75.000080562064 75.000080562064 150.000161124127 -75.195220507640 -6.719089181256 -81.914309688896 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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25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.021000955 -1144.674726204231 -0.99056 -0.12178 -1.11234 2.23696 -0.27418 1.96278 2.86900 -0.36946 2.49954 3.36711 8.55852 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:-1.5042,.1981,.429;-1.656,3.2764,.5631;.373,2.8123,3.5852;2.3652,1.6943,-.8609;2.2033,2.4966,-.3015;-.3566,-3.792,.2389;.1306,-3.7428,1.0946;2.9581,1.9742,-1.5656;-.4173,-4.7289,.0255;-1.9649,2.8109,1.3706;-2.6974,3.3299,1.717;.3948,2.4689,2.686;-.5002,2.639,2.3146;.5195,-.2002,2.2133;.2981,-.7227,2.9906;1.8188,-1.8114,-.7248;-.0167,-1.1012,-2.9094;-.9671,-1.4994,-2.8914;-.0775,-.1689,-2.5061;2.5508,-.7715,.3833;1.8829,-.6475,1.0828;2.5863,.0969,-.0619;1.3721,-2.4282,-1.3627;.7556,-2.9653,-.8133;.5882,-1.6779,-2.2431;1.1281,-3.5436,2.4804;1.7824,-2.9102,2.1672;1.618,-4.3687,2.5594;-.8044,3.8397,-.8763;-.6514,2.9994,-1.3448;-1.2682,4.4071,-1.5001;-.1623,1.1728,-1.7172;-.6295,.8352,-.9139;.7667,1.3387,-1.4295;1.6985,3.8302,.6046;1.3331,3.4133,1.4078;.9108,4.0518,.083;-2.3473,-2.0925,-2.8078;-2.516,-2.173,-1.8296;-2.9631,-1.4184,-3.1156;-2.6489,-2.2606,-.1764;-2.3446,-1.3698,.0844;-.7992,-.0325,1.0737;-1.8976,-2.8446,.0418;-1.9016,1.0126,.7862;.5452,.7376,2.5088; 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 1473.7227779883 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 2.307e-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 0.032 sec Total time needed 0.050 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.5042,.1981,.429;-1.656,3.2764,.5631;.373,2.8123,3.5852;2.3652,1.6943,-.8609;2.2033,2.4966,-.3015;-.3566,-3.792,.2389;.1306,-3.7428,1.0946;2.9581,1.9742,-1.5656;-.4173,-4.7289,.0255;-1.9649,2.8109,1.3706;-2.6974,3.3299,1.717;.3948,2.4689,2.686;-.5002,2.639,2.3146;.5195,-.2002,2.2133;.2981,-.7227,2.9906;1.8188,-1.8114,-.7248;-.0167,-1.1012,-2.9094;-.9671,-1.4994,-2.8914;-.0775,-.1689,-2.5061;2.5508,-.7715,.3833;1.8829,-.6475,1.0828;2.5863,.0969,-.0619;1.3721,-2.4282,-1.3627;.7556,-2.9653,-.8133;.5882,-1.6779,-2.2431;1.1281,-3.5436,2.4804;1.7824,-2.9102,2.1672;1.618,-4.3687,2.5594;-.8044,3.8397,-.8763;-.6514,2.9994,-1.3448;-1.2682,4.4071,-1.5001;-.1623,1.1728,-1.7172;-.6295,.8352,-.9139;.7667,1.3387,-1.4295;1.6985,3.8302,.6046;1.3331,3.4133,1.4078;.9108,4.0518,.083;-2.3473,-2.0925,-2.8078;-2.516,-2.173,-1.8296;-2.9631,-1.4184,-3.1156;-2.6489,-2.2606,-.1764;-2.3446,-1.3698,.0844;-.7992,-.0325,1.0737;-1.8976,-2.8446,.0418;-1.9016,1.0126,.7862;.5452,.7376,2.5088; 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 3269 GEPOL Volume 1720.1859 GEPOL Surface-area 1330.0318 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80041415 1473.72277799 -2618.52319214 -4497.76801053 1879.24481839 -0.16902561 -2282.23288157 1137.43246742 2.00647770 75.000083892154 75.000083892154 150.000167784307 -75.197635890842 -6.719305933984 -81.916941824827 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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6 25 9 10 9 12 9 44 11 12 11 35 11 45 13 14 13 20 13 42 13 45 15 19 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 22 23 22 24 25 26 25 27 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 38 40 40 41 40 43 -0.021002345 -1144.674746145819 -0.99344 -0.11851 -1.11196 2.23902 -0.27051 1.96851 2.88057 -0.36842 2.51215 3.37970 8.59052 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:-1.5042,.1981,.429;-1.656,3.2764,.5631;.373,2.8123,3.5852;2.3652,1.6943,-.8609;2.2033,2.4966,-.3015;-.3566,-3.792,.2389;.1306,-3.7428,1.0946;2.9581,1.9742,-1.5656;-.4173,-4.7289,.0255;-1.9649,2.8109,1.3706;-2.6974,3.3299,1.717;.3948,2.4689,2.686;-.5002,2.639,2.3146;.5195,-.2002,2.2133;.2981,-.7227,2.9906;1.8188,-1.8114,-.7248;-.0167,-1.1012,-2.9094;-.9671,-1.4994,-2.8914;-.0775,-.1689,-2.5061;2.5508,-.7715,.3833;1.8829,-.6475,1.0828;2.5863,.0969,-.0619;1.3721,-2.4282,-1.3627;.7556,-2.9653,-.8133;.5882,-1.6779,-2.2431;1.1281,-3.5436,2.4804;1.7824,-2.9102,2.1672;1.618,-4.3687,2.5594;-.8044,3.8397,-.8763;-.6514,2.9994,-1.3448;-1.2682,4.4071,-1.5001;-.1623,1.1728,-1.7172;-.6295,.8352,-.9139;.7667,1.3387,-1.4295;1.6985,3.8302,.6046;1.3331,3.4133,1.4078;.9108,4.0518,.083;-2.3473,-2.0925,-2.8078;-2.516,-2.173,-1.8296;-2.9631,-1.4184,-3.1156;-2.6489,-2.2606,-.1764;-2.3446,-1.3698,.0844;-.7992,-.0325,1.0737;-1.8976,-2.8446,.0418;-1.9016,1.0126,.7862;.5452,.7376,2.5088; 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 1473.7227779883 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 2.307e-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 0.019 sec Total time needed 0.036 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:-1.5042,.1981,.429;-1.656,3.2764,.5631;.373,2.8123,3.5852;2.3652,1.6943,-.8609;2.2033,2.4966,-.3015;-.3566,-3.792,.2389;.1306,-3.7428,1.0946;2.9581,1.9742,-1.5656;-.4173,-4.7289,.0255;-1.9649,2.8109,1.3706;-2.6974,3.3299,1.717;.3948,2.4689,2.686;-.5002,2.639,2.3146;.5195,-.2002,2.2133;.2981,-.7227,2.9906;1.8188,-1.8114,-.7248;-.0167,-1.1012,-2.9094;-.9671,-1.4994,-2.8914;-.0775,-.1689,-2.5061;2.5508,-.7715,.3833;1.8829,-.6475,1.0828;2.5863,.0969,-.0619;1.3721,-2.4282,-1.3627;.7556,-2.9653,-.8133;.5882,-1.6779,-2.2431;1.1281,-3.5436,2.4804;1.7824,-2.9102,2.1672;1.618,-4.3687,2.5594;-.8044,3.8397,-.8763;-.6514,2.9994,-1.3448;-1.2682,4.4071,-1.5001;-.1623,1.1728,-1.7172;-.6295,.8352,-.9139;.7667,1.3387,-1.4295;1.6985,3.8302,.6046;1.3331,3.4133,1.4078;.9108,4.0518,.083;-2.3473,-2.0925,-2.8078;-2.516,-2.173,-1.8296;-2.9631,-1.4184,-3.1156;-2.6489,-2.2606,-.1764;-2.3446,-1.3698,.0844;-.7992,-.0325,1.0737;-1.8976,-2.8446,.0418;-1.9016,1.0126,.7862;.5452,.7376,2.5088; 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 3269 GEPOL Volume 1720.1859 GEPOL Surface-area 1330.0318 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.80036550 1473.72277799 -2618.52314349 -4497.76539505 1879.24225156 -0.16902640 -2282.22972921 1137.42936371 2.00648040 75.000083895528 75.000083895528 150.000167791056 -75.197547690156 -6.719303089976 -81.916850780132 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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