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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8638,3.4501,-1.2859;-1.1861,2.8957,.6976;.4449,2.084,-.3249;3.3183,-.3941,.3902;4.2789,-.42,.4527;2.6172,.7691,-1.949;2.7584,1.7243,-1.7814;3.1239,.0348,-.4792;1.6681,.6387,-1.7997;-2.1587,2.8277,.7709;-2.4692,3.7172,.9665;.6325,2.8135,.29;1.0953,2.3545,1.0318;-2.624,1.1813,-1.5386;-2.5902,1.8477,-.8311;-3.0559,.4095,-1.1216;-1.9345,-3.1018,-.5411;-1.2956,-2.8565,-1.2316;-1.3819,-3.1716,.2574;-2.8558,.4431,2.1058;-2.6972,1.3259,1.7243;-3.2189,-.0794,1.367;-3.5843,-1.018,-.1709;-4.4771,-1.3456,-.3177;-2.983,-1.7911,-.3117;2.1483,-2.9242,-.0762;2.5854,-2.0778,.1374;1.6112,-2.7283,-.868;-.1072,.2816,-1.0484;-1.0038,.6042,-1.309;-.1879,.0281,-.0991;-.0085,-3.0529,1.5192;.1372,-3.6077,2.2922;.8349,-3.0691,.9999;-.3031,-.3534,1.6235;-.2342,-1.3284,1.6921;-1.2217,-.1095,1.8826;.3092,-2.213,-2.0649;.1688,-1.2831,-1.7772;.5288,-2.1685,-3.0005;1.849,1.2428,2.1758;2.4821,.7732,1.6031;2.0892,3.3714,-.696;1.0653,.6564,2.152;2.5454,3.9742,-2.0266; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1474.5136011238 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 3.210e-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 0.040 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8638,3.4501,-1.2859;-1.1861,2.8957,.6976;.4449,2.084,-.3249;3.3183,-.3941,.3902;4.2789,-.42,.4527;2.6172,.7691,-1.949;2.7584,1.7243,-1.7814;3.1239,.0348,-.4792;1.6681,.6387,-1.7997;-2.1587,2.8277,.7709;-2.4692,3.7172,.9665;.6325,2.8135,.29;1.0953,2.3545,1.0318;-2.624,1.1813,-1.5386;-2.5902,1.8477,-.8311;-3.0559,.4095,-1.1216;-1.9345,-3.1018,-.5411;-1.2956,-2.8565,-1.2316;-1.3819,-3.1716,.2574;-2.8558,.4431,2.1058;-2.6972,1.3259,1.7243;-3.2189,-.0794,1.367;-3.5843,-1.018,-.1709;-4.4771,-1.3456,-.3177;-2.983,-1.7911,-.3117;2.1483,-2.9242,-.0762;2.5854,-2.0778,.1374;1.6112,-2.7283,-.868;-.1072,.2816,-1.0484;-1.0038,.6042,-1.309;-.1879,.0281,-.0991;-.0085,-3.0529,1.5192;.1372,-3.6077,2.2922;.8349,-3.0691,.9999;-.3031,-.3534,1.6235;-.2342,-1.3284,1.6921;-1.2217,-.1095,1.8826;.3092,-2.213,-2.0649;.1688,-1.2831,-1.7772;.5288,-2.1685,-3.0005;1.849,1.2428,2.1758;2.4821,.7732,1.6031;2.0892,3.3714,-.696;1.0653,.6564,2.152;2.5454,3.9742,-2.0266; 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 3201 GEPOL Volume 1715.0362 GEPOL Surface-area 1298.0588 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34855416 1474.51360112 -2618.86215528 -4518.20554597 1899.34339069 -0.09556507 -2281.39024354 1137.04168938 2.00642621 74.999641896858 74.999641896858 149.999283793716 -75.152939096680 -6.713034264707 -81.865973361387 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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3.6429 4.3129 4.4549 4.5459 5.1512 5.6213 5.9814 6.2839 6.4465 6.5222 6.8991 7.0985 7.8982 8.1941 8.3323 8.6335 8.8023 8.8485 9.0625 9.2401 9.3569 9.3580 9.5305 9.5724 9.6413 9.8696 9.9904 10.0826 21.7175 22.3211 22.3921 22.4713 22.8931 22.9291 23.2313 23.3758 23.6637 23.8578 23.9445 24.1408 24.3559 24.6221 25.0609 25.1398 25.3605 25.6066 25.8062 25.9121 26.0721 26.1975 26.4116 26.6176 26.7559 27.0165 27.2576 27.4527 27.5862 27.8707 28.0780 28.4501 28.6521 28.7040 28.8576 29.0031 29.2867 29.8559 29.9624 30.0982 30.2345 30.7080 30.7300 30.9176 30.9942 31.2415 31.5777 31.6073 31.9571 32.0772 32.1217 32.6822 32.7231 33.0817 33.2111 33.4391 33.5800 33.9146 34.0568 34.1134 34.4460 34.8520 35.3111 35.5011 36.6574 36.9275 37.3984 37.9037 38.5191 38.7919 39.2834 39.4676 39.9847 40.3835 40.8180 46.8485 47.1564 47.3201 47.8635 47.9650 48.0680 48.1813 48.2352 48.2792 48.3158 48.3549 48.4061 48.4423 48.4901 48.5028 48.5378 48.5608 48.5876 48.6132 48.6468 48.6832 48.7341 48.7791 48.7964 48.8360 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0.457176 -0.937169 0.450225 0.457507 -0.930418 0.453518 0.457771 -0.939465 0.454548 0.454720 -0.901886 0.468059 0.472167 -0.941168 0.452751 0.453194 -0.931272 0.461572 0.462498 -0.900534 0.470549 0.468412 -0.939649 0.466745 0.457554 -0.899889 0.473523 0.467873 -0.943784 0.447488 0.457779 0.455673 0.460174 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 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 8.9069 0.5358 0.5476 8.8973 0.5337 8.9363 0.5487 0.5359 0.5408 8.8899 0.5288 8.9145 0.5428 8.9372 0.5498 0.5425 8.9304 0.5465 0.5422 8.9395 0.5455 0.5453 8.9019 0.5319 0.5278 8.9412 0.5472 0.5468 8.9313 0.5384 0.5375 8.9005 0.5295 0.5316 8.9396 0.5333 0.5424 8.8999 0.5265 0.5321 8.9438 0.5525 0.5422 0.5443 0.5398 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021455768 -1144.219458496134 -0.75629 -0.14882 -0.90512 0.41617 -0.09469 0.32148 -0.93181 -0.09424 -1.02605 1.40548 3.57244 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8668,3.4545,-1.2822;-1.1847,2.8975,.7014;.4453,2.0887,-.3258;3.3184,-.3953,.3906;4.2786,-.4222,.4524;2.6167,.7695,-1.944;2.7601,1.7235,-1.7723;3.1247,.0327,-.479;1.6667,.6423,-1.7958;-2.1566,2.8256,.7712;-2.4713,3.7151,.9594;.6327,2.8171,.2898;1.0979,2.3571,1.0286;-2.6215,1.1804,-1.5356;-2.5882,1.8455,-.8273;-3.0562,.409,-1.1196;-1.9344,-3.1024,-.542;-1.2959,-2.853,-1.2312;-1.381,-3.1728,.2565;-2.8544,.4411,2.1043;-2.7004,1.3245,1.7226;-3.2206,-.0807,1.3657;-3.5862,-1.0204,-.1701;-4.4783,-1.3488,-.3181;-2.9834,-1.7928,-.3104;2.1453,-2.9234,-.0768;2.5848,-2.0769,.1326;1.6101,-2.7274,-.8695;-.1066,.2812,-1.05;-1.0041,.6018,-1.3085;-.1855,.0271,-.1005;-.0079,-3.0519,1.5202;.1394,-3.6033,2.2948;.834,-3.0688,.9991;-.3024,-.3523,1.6208;-.2325,-1.3276,1.691;-1.2208,-.1098,1.8803;.3077,-2.2117,-2.0634;.1722,-1.2807,-1.7774;.5187,-2.1695,-3.0012;1.8468,1.2446,2.1714;2.4817,.7714,1.6028;2.0925,3.3768,-.6918;1.0649,.6561,2.151;2.5441,3.9634,-2.0324; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1474.8805402014 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 3.203e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.035 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8668,3.4545,-1.2822;-1.1847,2.8975,.7014;.4453,2.0887,-.3258;3.3184,-.3953,.3906;4.2786,-.4222,.4524;2.6167,.7695,-1.944;2.7601,1.7235,-1.7723;3.1247,.0327,-.479;1.6667,.6423,-1.7958;-2.1566,2.8256,.7712;-2.4713,3.7151,.9594;.6327,2.8171,.2898;1.0979,2.3571,1.0286;-2.6215,1.1804,-1.5356;-2.5882,1.8455,-.8273;-3.0562,.409,-1.1196;-1.9344,-3.1024,-.542;-1.2959,-2.853,-1.2312;-1.381,-3.1728,.2565;-2.8544,.4411,2.1043;-2.7004,1.3245,1.7226;-3.2206,-.0807,1.3657;-3.5862,-1.0204,-.1701;-4.4783,-1.3488,-.3181;-2.9834,-1.7928,-.3104;2.1453,-2.9234,-.0768;2.5848,-2.0769,.1326;1.6101,-2.7274,-.8695;-.1066,.2812,-1.05;-1.0041,.6018,-1.3085;-.1855,.0271,-.1005;-.0079,-3.0519,1.5202;.1394,-3.6033,2.2948;.834,-3.0688,.9991;-.3024,-.3523,1.6208;-.2325,-1.3276,1.691;-1.2208,-.1098,1.8803;.3077,-2.2117,-2.0634;.1722,-1.2807,-1.7774;.5187,-2.1695,-3.0012;1.8468,1.2446,2.1714;2.4817,.7714,1.6028;2.0925,3.3768,-.6918;1.0649,.6561,2.151;2.5441,3.9634,-2.0324; 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 3205 GEPOL Volume 1714.6380 GEPOL Surface-area 1297.5470 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34867651 1474.88054020 -2619.22921671 -4518.94716396 1899.71794725 -0.09546779 -2281.39731799 1137.04864149 2.00642016 74.999638786643 74.999638786643 149.999277573285 -75.153857736347 -6.713268140344 -81.867125876690 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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3.6425 4.3172 4.4570 4.5453 5.1551 5.6262 5.9857 6.2885 6.4483 6.5303 6.8991 7.1008 7.9031 8.1939 8.3219 8.6387 8.8100 8.8501 9.0713 9.2434 9.3609 9.3740 9.5424 9.5797 9.6503 9.8793 9.9878 10.0901 21.7069 22.3102 22.3830 22.4674 22.8924 22.9273 23.2233 23.3781 23.6552 23.8563 23.9384 24.1431 24.3545 24.6196 25.0592 25.1383 25.3621 25.6045 25.8063 25.9075 26.0643 26.1926 26.4114 26.6137 26.7620 27.0196 27.2593 27.4541 27.5904 27.8819 28.0798 28.4572 28.6578 28.7099 28.8628 29.0135 29.2948 29.8606 29.9681 30.1015 30.2390 30.7097 30.7437 30.9238 30.9989 31.2590 31.5906 31.6238 31.9651 32.0823 32.1292 32.6804 32.7157 33.0620 33.2081 33.4397 33.5812 33.9264 34.0633 34.1115 34.4664 34.8637 35.3207 35.5239 36.6697 36.9408 37.3940 37.9122 38.5136 38.7979 39.2814 39.4559 39.9661 40.3834 40.8137 46.8496 47.1518 47.3232 47.8662 47.9666 48.0679 48.1789 48.2339 48.2799 48.3138 48.3554 48.4048 48.4414 48.4877 48.4996 48.5363 48.5614 48.5857 48.6134 48.6473 48.6816 48.7334 48.7787 48.7963 48.8364 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0.457372 -0.937217 0.450338 0.457469 -0.930460 0.453485 0.457676 -0.939415 0.454625 0.454754 -0.901930 0.468039 0.472133 -0.941213 0.452719 0.453297 -0.931609 0.461632 0.462531 -0.900679 0.470517 0.468544 -0.939753 0.466713 0.457637 -0.899925 0.473680 0.467815 -0.943778 0.447538 0.457694 0.455743 0.460142 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 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 8.9068 0.5356 0.5478 8.8974 0.5338 8.9362 0.5489 0.5357 0.5406 8.8899 0.5288 8.9145 0.5426 8.9372 0.5497 0.5425 8.9305 0.5465 0.5423 8.9394 0.5454 0.5452 8.9019 0.5320 0.5279 8.9412 0.5473 0.5467 8.9316 0.5384 0.5375 8.9007 0.5295 0.5315 8.9398 0.5333 0.5424 8.8999 0.5263 0.5322 8.9438 0.5525 0.5423 0.5443 0.5399 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9068 0.4644 0.4522 -0.8974 0.4662 -0.9362 0.4511 0.4643 0.4594 -0.8899 0.4712 -0.9145 0.4574 -0.9372 0.4503 0.4575 -0.9305 0.4535 0.4577 -0.9394 0.4546 0.4548 -0.9019 0.4680 0.4721 -0.9412 0.4527 0.4533 -0.9316 0.4616 0.4625 -0.9007 0.4705 0.4685 -0.9398 0.4667 0.4576 -0.8999 0.4737 0.4678 -0.9438 0.4475 0.4577 0.4557 0.4601 1.6345 0.8055 0.8119 1.6851 0.7670 1.6104 0.8252 0.8114 0.8023 1.6887 0.7632 1.6703 0.8201 1.6108 0.8168 0.8143 1.6178 0.8139 0.8108 1.6075 0.8139 0.8155 1.6829 0.7655 0.8039 1.6028 0.8192 0.8163 1.6691 0.8175 0.8129 1.6846 0.7643 0.8058 1.6453 0.8064 0.8205 1.6817 0.7966 0.7669 1.6016 0.8221 0.8123 0.8146 0.7731 1.6345 0.8055 0.8119 1.6851 0.7670 1.6104 0.8252 0.8114 0.8023 1.6887 0.7632 1.6703 0.8201 1.6108 0.8168 0.8143 1.6178 0.8139 0.8108 1.6075 0.8139 0.8155 1.6829 0.7655 0.8039 1.6028 0.8192 0.8163 1.6691 0.8175 0.8129 1.6846 0.7643 0.8058 1.6453 0.8064 0.8205 1.6817 0.7966 0.7669 1.6016 0.8221 0.8123 0.8146 0.7731 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1486 0.6826 0.7746 0.6718 0.1298 0.7037 0.7664 0.6327 0.1282 0.1194 0.6763 0.1752 0.7123 0.7616 0.1074 0.1150 0.6525 0.1281 0.1686 0.7079 0.6821 0.1769 0.1301 0.7051 0.6966 0.1719 0.1095 0.1142 0.6982 0.6920 0.1751 0.1211 0.7637 0.6287 0.6909 0.6901 0.1771 0.1267 0.6377 0.6459 0.1437 0.1569 0.7613 0.6263 0.1456 0.6555 0.6427 0.1302 0.6437 0.7646 0.7033 0.6845 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 42 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021466925 -1144.219492205496 -0.76208 -0.14958 -0.91166 0.40390 -0.09417 0.30973 -0.94109 -0.09329 -1.03437 1.41315 3.59193 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8736,3.4594,-1.2762;-1.1836,2.899,.7007;.4468,2.1,-.3267;3.3196,-.4014,.3916;4.2793,-.4279,.4523;2.6162,.7693,-1.933;2.759,1.723,-1.7619;3.1256,.0322,-.4751;1.6653,.6442,-1.7844;-2.1546,2.8222,.7696;-2.4739,3.7115,.9498;.6361,2.8251,.2915;1.0954,2.359,1.0298;-2.6176,1.1764,-1.5302;-2.5825,1.8399,-.8202;-3.054,.4055,-1.1141;-1.934,-3.1028,-.5423;-1.2945,-2.8506,-1.2296;-1.3806,-3.1733,.2568;-2.8551,.4364,2.1023;-2.7,1.3191,1.7198;-3.2208,-.0848,1.3621;-3.5899,-1.0259,-.1682;-4.4811,-1.3555,-.317;-2.9849,-1.7971,-.3096;2.1414,-2.9231,-.0801;2.5794,-2.0755,.129;1.6058,-2.7242,-.8716;-.1036,.2795,-1.0531;-1.0003,.6047,-1.3091;-.1821,.028,-.1026;-.0059,-3.0497,1.521;.1438,-3.5955,2.2988;.8354,-3.0647,.9991;-.3015,-.3508,1.6159;-.2311,-1.3266,1.6872;-1.2202,-.1099,1.8748;.3032,-2.2102,-2.0622;.1637,-1.2788,-1.7786;.5032,-2.1688,-3.0026;1.848,1.246,2.1655;2.4791,.7717,1.5929;2.0988,3.3844,-.6862;1.0624,.6624,2.1421;2.5482,3.953,-2.0362; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1475.4056343117 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 3.190e-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 0.022 sec Total time needed 0.039 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8736,3.4594,-1.2762;-1.1836,2.899,.7007;.4468,2.1,-.3267;3.3196,-.4014,.3916;4.2793,-.4279,.4523;2.6162,.7693,-1.933;2.759,1.723,-1.7619;3.1256,.0322,-.4751;1.6653,.6442,-1.7844;-2.1546,2.8222,.7696;-2.4739,3.7115,.9498;.6361,2.8251,.2915;1.0954,2.359,1.0298;-2.6176,1.1764,-1.5302;-2.5825,1.8399,-.8202;-3.054,.4055,-1.1141;-1.934,-3.1028,-.5423;-1.2945,-2.8506,-1.2296;-1.3806,-3.1733,.2568;-2.8551,.4364,2.1023;-2.7,1.3191,1.7198;-3.2208,-.0848,1.3621;-3.5899,-1.0259,-.1682;-4.4811,-1.3555,-.317;-2.9849,-1.7971,-.3096;2.1414,-2.9231,-.0801;2.5794,-2.0755,.129;1.6058,-2.7242,-.8716;-.1036,.2795,-1.0531;-1.0003,.6047,-1.3091;-.1821,.028,-.1026;-.0059,-3.0497,1.521;.1438,-3.5955,2.2988;.8354,-3.0647,.9991;-.3015,-.3508,1.6159;-.2311,-1.3266,1.6872;-1.2202,-.1099,1.8748;.3032,-2.2102,-2.0622;.1637,-1.2788,-1.7786;.5032,-2.1688,-3.0026;1.848,1.246,2.1655;2.4791,.7717,1.5929;2.0988,3.3844,-.6862;1.0624,.6624,2.1421;2.5482,3.953,-2.0362; 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 3207 GEPOL Volume 1713.8013 GEPOL Surface-area 1296.5616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34889668 1475.40563431 -2619.75453099 -4519.95008920 1900.19555821 -0.09590082 -2281.40289648 1137.05399980 2.00641561 74.999633110428 74.999633110428 149.999266220856 -75.154444692133 -6.713604278370 -81.868048970503 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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24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021492624 -1144.219533633850 -0.79077 -0.15131 -0.94208 0.41913 -0.08977 0.32936 -0.96095 -0.09148 -1.05243 1.45038 3.68657 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8852,3.4703,-1.266;-1.1827,2.9013,.7018;.4513,2.123,-.3309;3.3197,-.4109,.3947;4.2795,-.4391,.4533;2.6145,.7707,-1.9139;2.7625,1.7223,-1.7389;3.1249,.0262,-.4706;1.6624,.6515,-1.7629;-2.1529,2.8157,.7677;-2.4821,3.7055,.9288;.6392,2.8418,.2941;1.1007,2.3677,1.0264;-2.6113,1.1705,-1.5205;-2.573,1.8301,-.8062;-3.049,.3988,-1.1066;-1.9336,-3.1035,-.5414;-1.2917,-2.846,-1.2254;-1.3816,-3.1742,.2587;-2.8566,.4266,2.0987;-2.7025,1.3092,1.7157;-3.2217,-.0941,1.3569;-3.595,-1.0351,-.1656;-4.4855,-1.3662,-.3152;-2.9877,-1.805,-.3071;2.1344,-2.9225,-.0862;2.5727,-2.0743,.1225;1.5977,-2.7196,-.8763;-.0981,.2787,-1.0594;-.9965,.6038,-1.3115;-.1735,.0317,-.107;-.0028,-3.0446,1.5228;.1524,-3.5796,2.307;.8356,-3.061,.9959;-.2998,-.3483,1.606;-.2279,-1.3245,1.679;-1.2192,-.1102,1.865;.2919,-2.2071,-2.0607;.1568,-1.2738,-1.7784;.4708,-2.1685,-3.006;1.8469,1.2489,2.1527;2.4786,.7713,1.5828;2.1088,3.3989,-.6778;1.0614,.665,2.1297;2.5542,3.9336,-2.0439; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1476.3057486233 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 3.165e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8852,3.4703,-1.266;-1.1827,2.9013,.7018;.4513,2.123,-.3309;3.3197,-.4109,.3947;4.2795,-.4391,.4533;2.6145,.7707,-1.9139;2.7625,1.7223,-1.7389;3.1249,.0262,-.4706;1.6624,.6515,-1.7629;-2.1529,2.8157,.7677;-2.4821,3.7055,.9288;.6392,2.8418,.2941;1.1007,2.3677,1.0264;-2.6113,1.1705,-1.5205;-2.573,1.8301,-.8062;-3.049,.3988,-1.1066;-1.9336,-3.1035,-.5414;-1.2917,-2.846,-1.2254;-1.3816,-3.1742,.2587;-2.8566,.4266,2.0987;-2.7025,1.3092,1.7157;-3.2217,-.0941,1.3569;-3.595,-1.0351,-.1656;-4.4855,-1.3662,-.3152;-2.9877,-1.805,-.3071;2.1344,-2.9225,-.0862;2.5727,-2.0743,.1225;1.5977,-2.7196,-.8763;-.0981,.2787,-1.0594;-.9965,.6038,-1.3115;-.1735,.0317,-.107;-.0028,-3.0446,1.5228;.1524,-3.5796,2.307;.8356,-3.061,.9959;-.2998,-.3483,1.606;-.2279,-1.3245,1.679;-1.2192,-.1102,1.865;.2919,-2.2071,-2.0607;.1568,-1.2738,-1.7784;.4708,-2.1685,-3.006;1.8469,1.2489,2.1527;2.4786,.7713,1.5828;2.1088,3.3989,-.6778;1.0614,.665,2.1297;2.5542,3.9336,-2.0439; 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 3203 GEPOL Volume 1712.5300 GEPOL Surface-area 1294.9327 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34925744 1476.30574862 -2620.65500606 -4521.70847598 1901.05346992 -0.09634294 -2281.40304516 1137.05378772 2.00641612 74.999624338435 74.999624338435 149.999248676869 -75.154328273466 -6.714132157301 -81.868460430767 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 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021532972 -1144.219573457426 -0.80548 -0.15327 -0.95875 0.41738 -0.08204 0.33533 -0.98789 -0.08800 -1.07590 1.47959 3.76083 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8854,3.469,-1.2687;-1.1833,2.901,.7019;.4512,2.1261,-.3317;3.319,-.412,.3957;4.279,-.4411,.4546;2.6139,.7705,-1.913;2.7637,1.7221,-1.7393;3.1243,.0256,-.4699;1.6617,.6518,-1.7622;-2.1539,2.8154,.7666;-2.4836,3.7048,.9275;.6393,2.844,.2941;1.1011,2.3694,1.0264;-2.6112,1.1701,-1.5204;-2.5735,1.8304,-.8065;-3.0487,.3985,-1.1071;-1.9337,-3.1042,-.5404;-1.2916,-2.8469,-1.2246;-1.3826,-3.1743,.26;-2.8564,.4255,2.0983;-2.705,1.3088,1.7159;-3.2222,-.096,1.3579;-3.594,-1.0354,-.1657;-4.4849,-1.3659,-.3146;-2.9876,-1.8058,-.307;2.1336,-2.923,-.0872;2.5745,-2.0762,.1219;1.5971,-2.7207,-.8777;-.0972,.2795,-1.0601;-.996,.604,-1.3125;-.1725,.0328,-.1076;-.0029,-3.0438,1.5231;.1531,-3.5785,2.3075;.8354,-3.0613,.9957;-.2993,-.3482,1.6052;-.2264,-1.3241,1.678;-1.2187,-.1106,1.8651;.2884,-2.2073,-2.0613;.157,-1.2736,-1.7776;.4688,-2.169,-3.0059;1.8468,1.2495,2.1517;2.4805,.7711,1.585;2.1103,3.3991,-.6787;1.0622,.6642,2.1294;2.556,3.9399,-2.0402; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1476.3114239896 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 3.166e-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 0.021 sec Total time needed 0.039 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8854,3.469,-1.2687;-1.1833,2.901,.7019;.4512,2.1261,-.3317;3.319,-.412,.3957;4.279,-.4411,.4546;2.6139,.7705,-1.913;2.7637,1.7221,-1.7393;3.1243,.0256,-.4699;1.6617,.6518,-1.7622;-2.1539,2.8154,.7666;-2.4836,3.7048,.9275;.6393,2.844,.2941;1.1011,2.3694,1.0264;-2.6112,1.1701,-1.5204;-2.5735,1.8304,-.8065;-3.0487,.3985,-1.1071;-1.9337,-3.1042,-.5404;-1.2916,-2.8469,-1.2246;-1.3826,-3.1743,.26;-2.8564,.4255,2.0983;-2.705,1.3088,1.7159;-3.2222,-.096,1.3579;-3.594,-1.0354,-.1657;-4.4849,-1.3659,-.3146;-2.9876,-1.8058,-.307;2.1336,-2.923,-.0872;2.5745,-2.0762,.1219;1.5971,-2.7207,-.8777;-.0972,.2795,-1.0601;-.996,.604,-1.3125;-.1725,.0328,-.1076;-.0029,-3.0438,1.5231;.1531,-3.5785,2.3075;.8354,-3.0613,.9957;-.2993,-.3482,1.6052;-.2264,-1.3241,1.678;-1.2187,-.1106,1.8651;.2884,-2.2073,-2.0613;.157,-1.2736,-1.7776;.4688,-2.169,-3.0059;1.8468,1.2495,2.1517;2.4805,.7711,1.585;2.1103,3.3991,-.6787;1.0622,.6642,2.1294;2.556,3.9399,-2.0402; 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 3202 GEPOL Volume 1712.4940 GEPOL Surface-area 1294.8991 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34928376 1476.31142399 -2620.66070775 -4521.74253562 1901.08182786 -0.09601662 -2281.40379080 1137.05450704 2.00641550 74.999624818560 74.999624818560 149.999249637121 -75.154501334967 -6.714170207476 -81.868671542443 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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1.6680 0.8168 0.8124 1.6838 0.7644 0.8056 1.6452 0.8065 0.8207 1.6822 0.7961 0.7671 1.6018 0.8224 0.8125 0.8142 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1475 0.6836 0.7747 0.6721 0.1292 0.7087 0.7665 0.6290 0.1298 0.1204 0.6779 0.1776 0.7078 0.7613 0.1109 0.1130 0.6505 0.1274 0.1701 0.7040 0.6829 0.1787 0.1295 0.7017 0.6978 0.1731 0.1135 0.1131 0.6995 0.6904 0.1754 0.1226 0.7636 0.6272 0.6892 0.6900 0.1785 0.1266 0.6352 0.6445 0.1474 0.1578 0.7613 0.6246 0.1475 0.6537 0.6426 0.1307 0.6397 0.7647 0.7025 0.6834 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 42 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021529101 -1144.219606845370 -0.79630 -0.15256 -0.94885 0.42138 -0.08001 0.34137 -0.97555 -0.08675 -1.06231 1.46470 3.72298 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8925,3.4766,-1.2656;-1.1842,2.903,.702;.4531,2.1429,-.3345;3.3178,-.4195,.3991;4.2782,-.4509,.4583;2.6127,.7734,-1.9014;2.768,1.724,-1.7263;3.1229,.0205,-.4664;1.66,.6562,-1.7516;-2.1551,2.8115,.7647;-2.4921,3.7003,.9134;.6411,2.8556,.297;1.1042,2.3758,1.0264;-2.6085,1.1674,-1.5163;-2.5698,1.827,-.801;-3.0462,.3951,-1.1059;-1.9334,-3.1062,-.5381;-1.2898,-2.8462,-1.2208;-1.3856,-3.1762,.2636;-2.8573,.4183,2.0967;-2.7095,1.303,1.7167;-3.2239,-.1037,1.3576;-3.5934,-1.0398,-.1651;-4.4848,-1.3701,-.3135;-2.9876,-1.8107,-.3059;2.1301,-2.9245,-.0924;2.5741,-2.0798,.1187;1.5929,-2.7232,-.883;-.0927,.2812,-1.0647;-.9924,.6058,-1.3156;-.1658,.0372,-.1113;-.0014,-3.0403,1.5241;.1592,-3.5688,2.312;.8357,-3.0606,.9937;-.2974,-.3468,1.5993;-.2214,-1.3224,1.6721;-1.2174,-.1118,1.8606;.2776,-2.2061,-2.0614;.1497,-1.2713,-1.777;.4466,-2.1711,-3.0078;1.8476,1.2511,2.1458;2.483,.7708,1.5833;2.1155,3.4089,-.6781;1.0627,.6656,2.1236;2.5616,3.9338,-2.0433; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1476.5048371529 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 3.158e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8925,3.4766,-1.2656;-1.1842,2.903,.702;.4531,2.1429,-.3345;3.3178,-.4195,.3991;4.2782,-.4509,.4583;2.6127,.7734,-1.9014;2.768,1.724,-1.7263;3.1229,.0205,-.4664;1.66,.6562,-1.7516;-2.1551,2.8115,.7647;-2.4921,3.7003,.9134;.6411,2.8556,.297;1.1042,2.3758,1.0264;-2.6085,1.1674,-1.5163;-2.5698,1.827,-.801;-3.0462,.3951,-1.1059;-1.9334,-3.1062,-.5381;-1.2898,-2.8462,-1.2208;-1.3856,-3.1762,.2636;-2.8573,.4183,2.0967;-2.7095,1.303,1.7167;-3.2239,-.1037,1.3576;-3.5934,-1.0398,-.1651;-4.4848,-1.3701,-.3135;-2.9876,-1.8107,-.3059;2.1301,-2.9245,-.0924;2.5741,-2.0798,.1187;1.5929,-2.7232,-.883;-.0927,.2812,-1.0647;-.9924,.6058,-1.3156;-.1658,.0372,-.1113;-.0014,-3.0403,1.5241;.1592,-3.5688,2.312;.8357,-3.0606,.9937;-.2974,-.3468,1.5993;-.2214,-1.3224,1.6721;-1.2174,-.1118,1.8606;.2776,-2.2061,-2.0614;.1497,-1.2713,-1.777;.4466,-2.1711,-3.0078;1.8476,1.2511,2.1458;2.483,.7708,1.5833;2.1155,3.4089,-.6781;1.0627,.6656,2.1236;2.5616,3.9338,-2.0433; 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 3202 GEPOL Volume 1712.0865 GEPOL Surface-area 1294.4616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34938134 1476.50483715 -2620.85421849 -4522.14333401 1901.28911552 -0.09605143 -2281.39963965 1137.05025831 2.00641935 74.999623980064 74.999623980064 149.999247960128 -75.154316121763 -6.714352262746 -81.868668384508 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 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021534695 -1144.219625366693 -0.80225 -0.15285 -0.95510 0.41603 -0.07244 0.34359 -0.98474 -0.08631 -1.07105 1.47561 3.75070 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8976,3.4807,-1.2645;-1.1856,2.9048,.7042;.4544,2.1556,-.3368;3.3176,-.426,.4016;4.278,-.459,.4606;2.6123,.775,-1.8921;2.7707,1.7254,-1.7194;3.1226,.0193,-.4615;1.659,.66,-1.7431;-2.1562,2.809,.7638;-2.499,3.6978,.9009;.6417,2.8638,.2996;1.1068,2.3795,1.0251;-2.6064,1.1668,-1.5144;-2.5665,1.8248,-.7974;-3.0432,.3931,-1.1059;-1.9334,-3.109,-.5369;-1.289,-2.8466,-1.2183;-1.3876,-3.1778,.2662;-2.8577,.4129,2.0967;-2.7131,1.2984,1.7178;-3.2231,-.1102,1.3578;-3.5929,-1.0429,-.1656;-4.4846,-1.3729,-.3128;-2.9876,-1.8146,-.3056;2.1275,-2.9266,-.097;2.5733,-2.0832,.1159;1.5892,-2.7243,-.8863;-.0904,.2821,-1.0683;-.9909,.6062,-1.318;-.1617,.041,-.114;.0006,-3.0381,1.5251;.166,-3.5609,2.316;.8355,-3.0611,.9911;-.2961,-.3453,1.5954;-.2185,-1.3209,1.668;-1.2164,-.1119,1.8571;.268,-2.2057,-2.0612;.148,-1.2695,-1.7767;.4268,-2.1742,-3.0098;1.8474,1.2533,2.1418;2.485,.7707,1.5838;2.1223,3.4174,-.6744;1.0628,.6674,2.1195;2.564,3.9306,-2.0458; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1476.5164149719 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 3.152e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8976,3.4807,-1.2645;-1.1856,2.9048,.7042;.4544,2.1556,-.3368;3.3176,-.426,.4016;4.278,-.459,.4606;2.6123,.775,-1.8921;2.7707,1.7254,-1.7194;3.1226,.0193,-.4615;1.659,.66,-1.7431;-2.1562,2.809,.7638;-2.499,3.6978,.9009;.6417,2.8638,.2996;1.1068,2.3795,1.0251;-2.6064,1.1668,-1.5144;-2.5665,1.8248,-.7974;-3.0432,.3931,-1.1059;-1.9334,-3.109,-.5369;-1.289,-2.8466,-1.2183;-1.3876,-3.1778,.2662;-2.8577,.4129,2.0967;-2.7131,1.2984,1.7178;-3.2231,-.1102,1.3578;-3.5929,-1.0429,-.1656;-4.4846,-1.3729,-.3128;-2.9876,-1.8146,-.3056;2.1275,-2.9266,-.097;2.5733,-2.0832,.1159;1.5892,-2.7243,-.8863;-.0904,.2821,-1.0683;-.9909,.6062,-1.318;-.1617,.041,-.114;.0006,-3.0381,1.5251;.166,-3.5609,2.316;.8355,-3.0611,.9911;-.2961,-.3453,1.5954;-.2185,-1.3209,1.668;-1.2164,-.1119,1.8571;.268,-2.2057,-2.0612;.148,-1.2695,-1.7767;.4268,-2.1742,-3.0098;1.8474,1.2533,2.1418;2.485,.7707,1.5838;2.1223,3.4174,-.6744;1.0628,.6674,2.1195;2.564,3.9306,-2.0458; 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 3202 GEPOL Volume 1712.0236 GEPOL Surface-area 1294.4644 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34939934 1476.51641497 -2620.86581431 -4522.17528567 1901.30947136 -0.09604783 -2281.39700401 1137.04760467 2.00642171 74.999626982305 74.999626982305 149.999253964610 -75.154081831484 -6.714406703893 -81.868488535377 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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48.8798 48.8939 48.9143 48.9295 48.9675 49.0145 49.1197 49.2052 49.2647 49.3997 49.5052 49.5631 49.9114 50.4088 50.6091 50.7285 51.0510 51.3855 51.9698 52.7600 52.9421 53.2097 53.5557 53.7232 53.9780 54.1582 54.4063 54.4619 54.6156 54.8039 55.0058 55.0793 55.8458 56.0923 56.8129 67.3434 68.1500 68.1790 68.3561 68.9060 69.2342 69.3137 69.5271 69.7596 69.8319 70.1429 70.3448 70.5113 71.6160 73.0397 73.3348 73.5168 74.1192 74.1577 74.5168 74.5392 74.6248 74.7325 74.8630 75.0086 75.2883 75.5122 75.9338 76.1363 76.3780 687.6128 688.3805 689.1188 689.8630 691.2006 691.9899 693.9603 694.1919 694.6318 695.5381 695.7254 696.1026 696.1781 696.3211 697.5789 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 -0.905743 0.464518 0.451203 -0.899159 0.465942 -0.937739 0.450225 0.465762 0.461439 -0.888535 0.471890 -0.912628 0.458354 -0.939068 0.451466 0.456842 -0.932156 0.454152 0.457170 -0.939193 0.454678 0.455396 -0.902779 0.467930 0.472481 -0.941735 0.453451 0.453538 -0.933692 0.462734 0.463292 -0.901463 0.470319 0.468761 -0.940525 0.466997 0.457464 -0.900742 0.474485 0.467741 -0.943924 0.447553 0.456921 0.456400 0.459978 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 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 8.9057 0.5355 0.5488 8.8992 0.5341 8.9377 0.5498 0.5342 0.5386 8.8885 0.5281 8.9126 0.5416 8.9391 0.5485 0.5432 8.9322 0.5458 0.5428 8.9392 0.5453 0.5446 8.9028 0.5321 0.5275 8.9417 0.5465 0.5465 8.9337 0.5373 0.5367 8.9015 0.5297 0.5312 8.9405 0.5330 0.5425 8.9007 0.5255 0.5323 8.9439 0.5524 0.5431 0.5436 0.5400 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9057 0.4645 0.4512 -0.8992 0.4659 -0.9377 0.4502 0.4658 0.4614 -0.8885 0.4719 -0.9126 0.4584 -0.9391 0.4515 0.4568 -0.9322 0.4542 0.4572 -0.9392 0.4547 0.4554 -0.9028 0.4679 0.4725 -0.9417 0.4535 0.4535 -0.9337 0.4627 0.4633 -0.9015 0.4703 0.4688 -0.9405 0.4670 0.4575 -0.9007 0.4745 0.4677 -0.9439 0.4476 0.4569 0.4564 0.4600 1.6352 0.8052 0.8106 1.6839 0.7674 1.6097 0.8258 0.8096 0.8020 1.6914 0.7625 1.6713 0.8192 1.6097 0.8169 0.8149 1.6163 0.8148 0.8108 1.6080 0.8129 0.8154 1.6820 0.7657 0.8036 1.6027 0.8190 0.8159 1.6675 0.8165 0.8121 1.6836 0.7645 0.8056 1.6447 0.8066 0.8207 1.6825 0.7961 0.7670 1.6022 0.8223 0.8129 0.8140 0.7731 1.6352 0.8052 0.8106 1.6839 0.7674 1.6097 0.8258 0.8096 0.8020 1.6914 0.7625 1.6713 0.8192 1.6097 0.8169 0.8149 1.6163 0.8148 0.8108 1.6080 0.8129 0.8154 1.6820 0.7657 0.8036 1.6027 0.8190 0.8159 1.6675 0.8165 0.8121 1.6836 0.7645 0.8056 1.6447 0.8066 0.8207 1.6825 0.7961 0.7670 1.6022 0.8223 0.8129 0.8140 0.7731 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1468 0.6854 0.7746 0.6726 0.1287 0.7121 0.7666 0.6271 0.1309 0.1202 0.6784 0.1788 0.7046 0.7610 0.1135 0.1110 0.6495 0.1261 0.1706 0.7015 0.6835 0.1796 0.1291 0.6985 0.6989 0.1741 0.1171 0.1119 0.7011 0.6893 0.1752 0.1235 0.7638 0.6262 0.6877 0.6908 0.1790 0.1255 0.6341 0.6441 0.1495 0.1578 0.7614 0.6242 0.1487 0.6525 0.6428 0.1311 0.6376 0.7645 0.7026 0.6828 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 42 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021534613 -1144.219642463848 -0.80036 -0.15184 -0.95220 0.42053 -0.06634 0.35420 -0.99064 -0.08536 -1.07600 1.47984 3.76145 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 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 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 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8976,3.4807,-1.2645;-1.1856,2.9048,.7042;.4544,2.1556,-.3368;3.3176,-.426,.4016;4.278,-.459,.4606;2.6123,.775,-1.8921;2.7707,1.7254,-1.7194;3.1226,.0193,-.4615;1.659,.66,-1.7431;-2.1562,2.809,.7638;-2.499,3.6978,.9009;.6417,2.8638,.2996;1.1068,2.3795,1.0251;-2.6064,1.1668,-1.5144;-2.5665,1.8248,-.7974;-3.0432,.3931,-1.1059;-1.9334,-3.109,-.5369;-1.289,-2.8466,-1.2183;-1.3876,-3.1778,.2662;-2.8577,.4129,2.0967;-2.7131,1.2984,1.7178;-3.2231,-.1102,1.3578;-3.5929,-1.0429,-.1656;-4.4846,-1.3729,-.3128;-2.9876,-1.8146,-.3056;2.1275,-2.9266,-.097;2.5733,-2.0832,.1159;1.5892,-2.7243,-.8863;-.0904,.2821,-1.0683;-.9909,.6062,-1.318;-.1617,.041,-.114;.0006,-3.0381,1.5251;.166,-3.5609,2.316;.8355,-3.0611,.9911;-.2961,-.3453,1.5954;-.2185,-1.3209,1.668;-1.2164,-.1119,1.8571;.268,-2.2057,-2.0612;.148,-1.2695,-1.7767;.4268,-2.1742,-3.0098;1.8474,1.2533,2.1418;2.485,.7707,1.5838;2.1223,3.4174,-.6744;1.0628,.6674,2.1195;2.564,3.9306,-2.0458; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1476.5164149719 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 3.152e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 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:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8976,3.4807,-1.2645;-1.1856,2.9048,.7042;.4544,2.1556,-.3368;3.3176,-.426,.4016;4.278,-.459,.4606;2.6123,.775,-1.8921;2.7707,1.7254,-1.7194;3.1226,.0193,-.4615;1.659,.66,-1.7431;-2.1562,2.809,.7638;-2.499,3.6978,.9009;.6417,2.8638,.2996;1.1068,2.3795,1.0251;-2.6064,1.1668,-1.5144;-2.5665,1.8248,-.7974;-3.0432,.3931,-1.1059;-1.9334,-3.109,-.5369;-1.289,-2.8466,-1.2183;-1.3876,-3.1778,.2662;-2.8577,.4129,2.0967;-2.7131,1.2984,1.7178;-3.2231,-.1102,1.3578;-3.5929,-1.0429,-.1656;-4.4846,-1.3729,-.3128;-2.9876,-1.8146,-.3056;2.1275,-2.9266,-.097;2.5733,-2.0832,.1159;1.5892,-2.7243,-.8863;-.0904,.2821,-1.0683;-.9909,.6062,-1.318;-.1617,.041,-.114;.0006,-3.0381,1.5251;.166,-3.5609,2.316;.8355,-3.0611,.9911;-.2961,-.3453,1.5954;-.2185,-1.3209,1.668;-1.2164,-.1119,1.8571;.268,-2.2057,-2.0612;.148,-1.2695,-1.7767;.4268,-2.1742,-3.0098;1.8474,1.2533,2.1418;2.485,.7707,1.5838;2.1223,3.4174,-.6744;1.0628,.6674,2.1195;2.564,3.9306,-2.0458; 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 3202 GEPOL Volume 1712.0236 GEPOL Surface-area 1294.4644 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34937616 1476.51641497 -2620.86579114 -4522.17379263 1901.30800149 -0.09604839 -2281.39556070 1137.04618454 2.00642295 74.999626980885 74.999626980885 149.999253961770 -75.154040464864 -6.714405347326 -81.868445812190 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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