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:-.2981,3.333,1.2815;-.4014,3.2188,-.43;2.3572,1.4574,1.4416;-1.5695,.8947,1.9317;-1.0269,.1858,2.3361;2.4518,2.9788,-1.4645;1.4922,3.0716,-1.5976;-2.4696,.5214,1.8232;2.5264,2.7878,-.509;-.3728,3.0029,-1.3955;-.9968,3.6006,-1.8192;2.3215,2.4347,1.266;2.972,2.8339,1.8513;-.89,.3926,-.7215;-1.0676,.5797,.2254;-.8098,1.2794,-1.129;-.9526,-2.9896,1.065;-1.2298,-3.8305,1.443;-.3068,-3.2158,.3422;1.5307,-.8377,-.8952;2.0646,-.3579,-1.5722;.6655,-.3702,-.8505;-4.0359,-.2635,1.4063;-4.533,.4408,.9791;-3.6989,-.8007,.6648;.6667,-3.4174,-.9984;1.0605,-2.5188,-1.0328;-.0314,-3.3979,-1.6828;-2.7242,-1.7028,-.6662;-2.1661,-.9196,-.8395;-2.1936,-2.2133,-.02;2.4083,-.1973,1.6009;2.1755,-.4603,.6826;1.6442,-.5007,2.1236;3.0049,.6093,-2.627;2.8276,1.4947,-2.2264;3.9192,.4205,-2.3965;-1.474,-3.1402,-2.7854;-2.0121,-2.6682,-2.1234;-1.132,-2.4417,-3.3503;.0388,-1.1486,2.782;-.2918,-1.8739,2.2028;.6377,3.0625,1.3737;-.0397,-1.4742,3.6842;-.8015,2.5462,1.5559; 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 1452.1429181157 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 3.103e-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:-.2981,3.333,1.2815;-.4014,3.2188,-.43;2.3572,1.4574,1.4416;-1.5695,.8947,1.9317;-1.0269,.1858,2.3361;2.4518,2.9788,-1.4645;1.4922,3.0716,-1.5976;-2.4696,.5214,1.8232;2.5264,2.7878,-.509;-.3728,3.0029,-1.3955;-.9968,3.6006,-1.8192;2.3215,2.4347,1.266;2.972,2.8339,1.8513;-.89,.3926,-.7215;-1.0676,.5797,.2254;-.8098,1.2794,-1.129;-.9526,-2.9896,1.065;-1.2298,-3.8305,1.443;-.3068,-3.2158,.3422;1.5307,-.8377,-.8952;2.0646,-.3579,-1.5722;.6655,-.3702,-.8505;-4.0359,-.2635,1.4063;-4.533,.4408,.9791;-3.6989,-.8007,.6648;.6667,-3.4174,-.9984;1.0605,-2.5188,-1.0328;-.0314,-3.3979,-1.6828;-2.7242,-1.7028,-.6662;-2.1661,-.9196,-.8395;-2.1936,-2.2133,-.02;2.4083,-.1973,1.6009;2.1755,-.4603,.6826;1.6442,-.5007,2.1236;3.0049,.6093,-2.627;2.8276,1.4947,-2.2264;3.9192,.4205,-2.3965;-1.474,-3.1402,-2.7854;-2.0121,-2.6682,-2.1234;-1.132,-2.4417,-3.3503;.0388,-1.1486,2.782;-.2918,-1.8739,2.2028;.6377,3.0625,1.3737;-.0397,-1.4742,3.6842;-.8015,2.5462,1.5559; 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 3211 GEPOL Volume 1712.0702 GEPOL Surface-area 1310.8079 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34720706 1452.14291812 -2596.49012517 -4473.71407240 1877.22394723 -0.10043591 -2281.43256139 1137.08535433 2.00638637 75.000046231264 75.000046231264 150.000092462527 -75.161891356754 -6.715470322108 -81.877361678862 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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4.0336 4.1210 4.5229 4.5958 4.8935 5.4695 5.7468 6.0332 6.5234 6.7383 6.7961 7.3281 7.8476 8.2529 8.4624 8.5562 8.9146 9.0402 9.1413 9.2186 9.3168 9.4493 9.6591 9.8007 9.8240 10.0505 10.2019 10.2590 21.5946 21.8284 22.0807 22.5434 22.8086 23.0594 23.3364 23.5525 23.8770 23.9173 24.2200 24.3723 24.6222 24.7485 24.9131 25.0812 25.1989 25.3902 25.5518 25.8059 26.1024 26.1384 26.4085 26.5209 26.6198 26.8349 27.2861 27.3725 27.7812 27.8637 27.9905 28.2701 28.3383 28.4692 28.7637 29.0720 29.3731 29.6087 29.9562 30.3144 30.6202 30.7504 30.7912 30.9637 31.2100 31.4251 31.5921 31.7225 31.8886 32.0129 32.3606 32.5529 32.7099 32.8881 33.0772 33.2308 33.4574 33.5980 34.0114 34.1102 34.5200 34.8159 35.0331 35.2822 36.0253 36.5544 36.6102 37.9839 38.1769 39.2106 39.3816 39.6534 40.0646 40.2936 40.9486 46.6442 47.1076 47.4332 47.9230 47.9964 48.0598 48.1322 48.1981 48.2315 48.2787 48.3069 48.3294 48.4027 48.4458 48.4981 48.5300 48.5596 48.5664 48.5861 48.6090 48.6445 48.6831 48.7088 48.7245 48.7743 48.8485 48.9273 48.9647 49.0076 49.0376 49.0529 49.1255 49.1489 49.1876 49.3586 49.4504 49.4920 49.6745 49.9960 50.3743 50.4939 50.7997 51.4004 52.0241 52.5293 52.7474 52.7607 53.2102 53.4809 53.6966 53.8462 54.1717 54.2962 54.5306 54.9735 55.0677 55.3104 55.5678 55.7875 56.3357 67.3732 67.9256 68.4206 68.7655 69.1918 69.5548 69.6620 69.7051 69.9170 70.0662 70.5433 70.6055 70.9365 71.7282 72.9301 73.3416 73.5896 74.2307 74.3442 74.6256 74.7971 74.8741 75.1327 75.2182 75.3538 75.5620 75.6405 75.7885 76.2065 76.5424 687.4188 688.0777 689.0842 689.8612 691.8619 692.4376 693.6361 693.9184 695.1739 695.2450 695.8288 696.3696 696.5390 696.8101 697.3765 -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 -0.943466 0.464956 0.470086 -0.937239 0.464490 -0.941027 0.452468 0.456737 0.454277 -0.899953 0.468638 -0.902508 0.466680 -0.929379 0.457578 0.465529 -0.898692 0.471330 0.470128 -0.943109 0.463066 0.464503 -0.903596 0.461484 0.454621 -0.947746 0.458177 0.446715 -0.921407 0.459949 0.459751 -0.950100 0.455953 0.454684 -0.917844 0.460133 0.457446 -0.904131 0.453765 0.459267 -0.893855 0.476340 0.456138 0.471227 0.457937 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 8.9435 0.5350 0.5299 8.9372 0.5355 8.9410 0.5475 0.5433 0.5457 8.9000 0.5314 8.9025 0.5333 8.9294 0.5424 0.5345 8.8987 0.5287 0.5299 8.9431 0.5369 0.5355 8.9036 0.5385 0.5454 8.9477 0.5418 0.5533 8.9214 0.5401 0.5402 8.9501 0.5440 0.5453 8.9178 0.5399 0.5426 8.9041 0.5462 0.5407 8.8939 0.5237 0.5439 0.5288 0.5421 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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24 28 25 26 25 27 27 37 28 29 28 30 28 38 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020517135 -1144.219148771895 -0.89701 -0.30240 -1.19942 0.46598 -0.12807 0.33791 1.32377 0.24758 1.57136 2.00548 5.09752 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:-.2987,3.3339,1.2812;-.4001,3.221,-.4306;2.3572,1.457,1.4405;-1.5696,.8951,1.9305;-1.0267,.1866,2.3353;2.4525,2.9804,-1.4632;1.4923,3.0707,-1.5969;-2.4696,.5211,1.8234;2.5262,2.7889,-.5077;-.3721,3.0047,-1.3959;-.9954,3.6032,-1.8195;2.3217,2.4348,1.2666;2.9715,2.8332,1.8538;-.8908,.3923,-.7225;-1.0673,.5796,.2247;-.8094,1.2793,-1.1294;-.9519,-2.9903,1.0652;-1.2284,-3.831,1.4443;-.3065,-3.216,.3419;1.531,-.838,-.8966;2.0652,-.3562,-1.5724;.6657,-.3708,-.8524;-4.0365,-.2625,1.4078;-4.5322,.4418,.9786;-3.7001,-.8031,.6684;.6678,-3.4181,-.9984;1.0597,-2.5188,-1.0363;-.0323,-3.4007,-1.6811;-2.7253,-1.7037,-.6655;-2.168,-.9202,-.8412;-2.193,-2.2122,-.0191;2.4086,-.1984,1.6001;2.1746,-.4609,.6818;1.6445,-.5018,2.1232;3.0067,.6116,-2.6277;2.8279,1.4967,-2.2271;3.9195,.4201,-2.3911;-1.4743,-3.1426,-2.7842;-2.012,-2.6689,-2.1231;-1.136,-2.4449,-3.3538;.0387,-1.1482,2.7821;-.2924,-1.8737,2.2036;.637,3.0632,1.374;-.0389,-1.4736,3.6845;-.8012,2.5461,1.5545; 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 1451.8578699740 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 3.106e-02 Time for diagonalization 0.015 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 0.030 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:-.2987,3.3339,1.2812;-.4001,3.221,-.4306;2.3572,1.457,1.4405;-1.5696,.8951,1.9305;-1.0267,.1866,2.3353;2.4525,2.9804,-1.4632;1.4923,3.0707,-1.5969;-2.4696,.5211,1.8234;2.5262,2.7889,-.5077;-.3721,3.0047,-1.3959;-.9954,3.6032,-1.8195;2.3217,2.4348,1.2666;2.9715,2.8332,1.8538;-.8908,.3923,-.7225;-1.0673,.5796,.2247;-.8094,1.2793,-1.1294;-.9519,-2.9903,1.0652;-1.2284,-3.831,1.4443;-.3065,-3.216,.3419;1.531,-.838,-.8966;2.0652,-.3562,-1.5724;.6657,-.3708,-.8524;-4.0365,-.2625,1.4078;-4.5322,.4418,.9786;-3.7001,-.8031,.6684;.6678,-3.4181,-.9984;1.0597,-2.5188,-1.0363;-.0323,-3.4007,-1.6811;-2.7253,-1.7037,-.6655;-2.168,-.9202,-.8412;-2.193,-2.2122,-.0191;2.4086,-.1984,1.6001;2.1746,-.4609,.6818;1.6445,-.5018,2.1232;3.0067,.6116,-2.6277;2.8279,1.4967,-2.2271;3.9195,.4201,-2.3911;-1.4743,-3.1426,-2.7842;-2.012,-2.6689,-2.1231;-1.136,-2.4449,-3.3538;.0387,-1.1482,2.7821;-.2924,-1.8737,2.2036;.637,3.0632,1.374;-.0389,-1.4736,3.6845;-.8012,2.5461,1.5545; 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 3214 GEPOL Volume 1712.3206 GEPOL Surface-area 1311.1331 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34712740 1451.85786997 -2596.20499737 -4473.13815134 1876.93315396 -0.10054686 -2281.42199432 1137.07486692 2.00639559 75.000048341095 75.000048341095 150.000096682191 -75.160716907345 -6.715293398907 -81.876010306253 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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20 34 22 23 22 24 24 28 25 26 25 27 27 37 28 29 28 30 28 38 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020510329 -1144.219112077383 -0.90219 -0.30460 -1.20679 0.46083 -0.12953 0.33131 1.32501 0.24851 1.57352 2.01049 5.11026 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:-.2994,3.3359,1.2805;-.401,3.2225,-.4316;2.3571,1.4562,1.4401;-1.5695,.8962,1.9281;-1.0274,.1874,2.3336;2.4533,2.9827,-1.4608;1.4929,3.0738,-1.5941;-2.4697,.5223,1.8218;2.5262,2.7916,-.505;-.3699,3.0081,-1.3972;-.9913,3.6082,-1.8214;2.3218,2.4344,1.2678;2.9709,2.8317,1.8568;-.8914,.3924,-.7247;-1.068,.58,.2224;-.8104,1.2796,-1.1311;-.9509,-2.9912,1.0659;-1.2266,-3.8315,1.4463;-.3052,-3.2163,.3428;1.5312,-.8394,-.8996;2.0654,-.3555,-1.5738;.6663,-.3718,-.8553;-4.0363,-.2626,1.4104;-4.533,.4425,.9833;-3.7011,-.8028,.6704;.667,-3.4208,-.9993;1.0614,-2.5225,-1.036;-.0317,-3.3996,-1.6836;-2.7267,-1.7058,-.6651;-2.1704,-.9213,-.8408;-2.193,-2.2134,-.019;2.4087,-.2003,1.5981;2.174,-.4628,.6799;1.6444,-.5037,2.1214;3.0089,.6152,-2.6265;2.8302,1.4999,-2.2249;3.9206,.4207,-2.3866;-1.4772,-3.1482,-2.784;-2.0137,-2.674,-2.1221;-1.1414,-2.45,-3.3556;.0386,-1.1471,2.7825;-.2914,-1.8732,2.2042;.636,3.0644,1.374;-.0382,-1.4726,3.6849;-.8008,2.5472,1.5531; 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 1451.4077982571 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 3.110e-02 Time for diagonalization 0.015 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 0.029 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:-.2994,3.3359,1.2805;-.401,3.2225,-.4316;2.3571,1.4562,1.4401;-1.5695,.8962,1.9281;-1.0274,.1874,2.3336;2.4533,2.9827,-1.4608;1.4929,3.0738,-1.5941;-2.4697,.5223,1.8218;2.5262,2.7916,-.505;-.3699,3.0081,-1.3972;-.9913,3.6082,-1.8214;2.3218,2.4344,1.2678;2.9709,2.8317,1.8568;-.8914,.3924,-.7247;-1.068,.58,.2224;-.8104,1.2796,-1.1311;-.9509,-2.9912,1.0659;-1.2266,-3.8315,1.4463;-.3052,-3.2163,.3428;1.5312,-.8394,-.8996;2.0654,-.3555,-1.5738;.6663,-.3718,-.8553;-4.0363,-.2626,1.4104;-4.533,.4425,.9833;-3.7011,-.8028,.6704;.667,-3.4208,-.9993;1.0614,-2.5225,-1.036;-.0317,-3.3996,-1.6836;-2.7267,-1.7058,-.6651;-2.1704,-.9213,-.8408;-2.193,-2.2134,-.019;2.4087,-.2003,1.5981;2.174,-.4628,.6799;1.6444,-.5037,2.1214;3.0089,.6152,-2.6265;2.8302,1.4999,-2.2249;3.9206,.4207,-2.3866;-1.4772,-3.1482,-2.784;-2.0137,-2.674,-2.1221;-1.1414,-2.45,-3.3556;.0386,-1.1471,2.7825;-.2914,-1.8732,2.2042;.636,3.0644,1.374;-.0382,-1.4726,3.6849;-.8008,2.5472,1.5531; 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 3214 GEPOL Volume 1712.6807 GEPOL Surface-area 1311.6647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34697932 1451.40779826 -2595.75477758 -4472.23758120 1876.48280362 -0.10067846 -2281.41506897 1137.06808965 2.00640145 75.000051023885 75.000051023885 150.000102047769 -75.159975838076 -6.715093863647 -81.875069701723 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 28 25 26 25 27 27 37 28 29 28 30 28 38 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020497401 -1144.219043450556 -0.90346 -0.30732 -1.21078 0.46429 -0.13135 0.33293 1.33323 0.25049 1.58372 2.02114 5.13732 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:-.3002,3.3377,1.28;-.3967,3.2269,-.4331;2.3569,1.4551,1.4412;-1.5693,.8972,1.9261;-1.0269,.1889,2.3318;2.454,2.9857,-1.458;1.4934,3.0765,-1.5914;-2.4695,.5225,1.8208;2.5264,2.7931,-.5024;-.3684,3.0107,-1.3983;-.989,3.6118,-1.822;2.3212,2.4333,1.2695;2.9709,2.8304,1.8578;-.8921,.3927,-.7267;-1.0688,.5811,.2203;-.8115,1.2795,-1.1334;-.9493,-2.9918,1.0661;-1.2259,-3.8315,1.4472;-.3045,-3.2178,.3427;1.5314,-.84,-.9015;2.0658,-.3556,-1.575;.6669,-.3719,-.8576;-4.0365,-.2618,1.4127;-4.5333,.4428,.9851;-3.7014,-.803,.6736;.6675,-3.4225,-1.0003;1.0582,-2.5229,-1.0412;-.0337,-3.4057,-1.6822;-2.7278,-1.7074,-.6642;-2.1707,-.9239,-.841;-2.1938,-2.2152,-.0184;2.4088,-.2021,1.5966;2.1743,-.4642,.6782;1.6441,-.5055,2.1193;3.0106,.6182,-2.6232;2.8315,1.5029,-2.222;3.9229,.4251,-2.3852;-1.4798,-3.1532,-2.7833;-2.0171,-2.6788,-2.1224;-1.1429,-2.455,-3.3541;.0391,-1.1463,2.7825;-.291,-1.8724,2.2045;.6349,3.0654,1.3742;-.0379,-1.4714,3.685;-.8016,2.5487,1.5519; 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 1451.0977016003 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 3.112e-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:-.3002,3.3377,1.28;-.3967,3.2269,-.4331;2.3569,1.4551,1.4412;-1.5693,.8972,1.9261;-1.0269,.1889,2.3318;2.454,2.9857,-1.458;1.4934,3.0765,-1.5914;-2.4695,.5225,1.8208;2.5264,2.7931,-.5024;-.3684,3.0107,-1.3983;-.989,3.6118,-1.822;2.3212,2.4333,1.2695;2.9709,2.8304,1.8578;-.8921,.3927,-.7267;-1.0688,.5811,.2203;-.8115,1.2795,-1.1334;-.9493,-2.9918,1.0661;-1.2259,-3.8315,1.4472;-.3045,-3.2178,.3427;1.5314,-.84,-.9015;2.0658,-.3556,-1.575;.6669,-.3719,-.8576;-4.0365,-.2618,1.4127;-4.5333,.4428,.9851;-3.7014,-.803,.6736;.6675,-3.4225,-1.0003;1.0582,-2.5229,-1.0412;-.0337,-3.4057,-1.6822;-2.7278,-1.7074,-.6642;-2.1707,-.9239,-.841;-2.1938,-2.2152,-.0184;2.4088,-.2021,1.5966;2.1743,-.4642,.6782;1.6441,-.5055,2.1193;3.0106,.6182,-2.6232;2.8315,1.5029,-2.222;3.9229,.4251,-2.3852;-1.4798,-3.1532,-2.7833;-2.0171,-2.6788,-2.1224;-1.1429,-2.455,-3.3541;.0391,-1.1463,2.7825;-.291,-1.8724,2.2045;.6349,3.0654,1.3742;-.0379,-1.4714,3.685;-.8016,2.5487,1.5519; 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 3215 GEPOL Volume 1713.0292 GEPOL Surface-area 1311.9648 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34698493 1451.09770160 -2595.44468653 -4471.62394430 1876.17925777 -0.10064721 -2281.41838919 1137.07140426 2.00639853 75.000052992463 75.000052992463 150.000105984926 -75.159936717754 -6.714977018976 -81.874913736730 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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1.0000 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 -0.9431 0.4649 0.4699 -0.9371 0.4644 -0.9414 0.4524 0.4568 0.4542 -0.9000 0.4686 -0.9024 0.4667 -0.9289 0.4576 0.4651 -0.8987 0.4713 0.4700 -0.9426 0.4629 0.4642 -0.9032 0.4617 0.4546 -0.9474 0.4580 0.4467 -0.9210 0.4597 0.4596 -0.9502 0.4558 0.4546 -0.9180 0.4601 0.4574 -0.9038 0.4536 0.4593 -0.8937 0.4763 0.4559 0.4713 0.4579 1.6035 0.8096 0.8070 1.6398 0.8072 1.6024 0.8159 0.8185 0.8170 1.6845 0.7662 1.6824 0.7665 1.6578 0.8166 0.8077 1.6928 0.7626 0.8065 1.6471 0.8150 0.8082 1.6381 0.7711 0.8163 1.6003 0.8145 0.8267 1.6631 0.8098 0.8100 1.5965 0.8180 0.8145 1.6246 0.8165 0.7747 1.6343 0.8172 0.7737 1.6977 0.7949 0.8146 0.7630 0.8108 1.6035 0.8096 0.8070 1.6398 0.8072 1.6024 0.8159 0.8185 0.8170 1.6845 0.7662 1.6824 0.7665 1.6578 0.8166 0.8077 1.6928 0.7626 0.8065 1.6471 0.8150 0.8082 1.6381 0.7711 0.8163 1.6003 0.8145 0.8267 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34 22 23 22 24 24 28 25 26 25 27 27 37 28 29 28 30 28 38 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020487863 -1144.219124696643 -0.90637 -0.31143 -1.21780 0.46217 -0.13438 0.32779 1.32883 0.25179 1.58063 2.02209 5.13975 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:-.3006,3.3401,1.2796;-.3976,3.228,-.434;2.3565,1.4533,1.4412;-1.5684,.8984,1.9227;-1.0253,.1915,2.3297;2.4555,2.9903,-1.4539;1.495,3.0793,-1.5886;-2.4688,.5234,1.8205;2.5269,2.7951,-.4987;-.3652,3.0146,-1.3997;-.9838,3.6174,-1.8241;2.3205,2.4316,1.2717;2.9702,2.8274,1.8607;-.8939,.3936,-.7301;-1.0692,.5819,.2172;-.812,1.2801,-1.1366;-.9473,-2.9926,1.0666;-1.2243,-3.8318,1.4485;-.3043,-3.22,.3421;1.5308,-.8405,-.9054;2.066,-.3543,-1.5769;.6663,-.3726,-.8614;-4.0358,-.2603,1.4158;-4.5333,.4429,.9871;-3.7029,-.804,.6775;.6678,-3.4248,-1.0017;1.0569,-2.5248,-1.0451;-.0355,-3.4107,-1.6815;-2.729,-1.7098,-.6622;-2.1727,-.9269,-.8423;-2.194,-2.2158,-.0162;2.4087,-.2045,1.5936;2.1736,-.4655,.6752;1.6442,-.5077,2.1166;3.0139,.6229,-2.6196;2.8331,1.5071,-2.2178;3.9251,.4301,-2.379;-1.4831,-3.1602,-2.7809;-2.0201,-2.6839,-2.1213;-1.1486,-2.4643,-3.3548;.0399,-1.1451,2.7816;-.2906,-1.8717,2.2045;.6342,3.0675,1.3744;-.0366,-1.4694,3.6845;-.8027,2.5511,1.5505; 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 1450.7557997701 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 3.112e-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:-.3006,3.3401,1.2796;-.3976,3.228,-.434;2.3565,1.4533,1.4412;-1.5684,.8984,1.9227;-1.0253,.1915,2.3297;2.4555,2.9903,-1.4539;1.495,3.0793,-1.5886;-2.4688,.5234,1.8205;2.5269,2.7951,-.4987;-.3652,3.0146,-1.3997;-.9838,3.6174,-1.8241;2.3205,2.4316,1.2717;2.9702,2.8274,1.8607;-.8939,.3936,-.7301;-1.0692,.5819,.2172;-.812,1.2801,-1.1366;-.9473,-2.9926,1.0666;-1.2243,-3.8318,1.4485;-.3043,-3.22,.3421;1.5308,-.8405,-.9054;2.066,-.3543,-1.5769;.6663,-.3726,-.8614;-4.0358,-.2603,1.4158;-4.5333,.4429,.9871;-3.7029,-.804,.6775;.6678,-3.4248,-1.0017;1.0569,-2.5248,-1.0451;-.0355,-3.4107,-1.6815;-2.729,-1.7098,-.6622;-2.1727,-.9269,-.8423;-2.194,-2.2158,-.0162;2.4087,-.2045,1.5936;2.1736,-.4655,.6752;1.6442,-.5077,2.1166;3.0139,.6229,-2.6196;2.8331,1.5071,-2.2178;3.9251,.4301,-2.379;-1.4831,-3.1602,-2.7809;-2.0201,-2.6839,-2.1213;-1.1486,-2.4643,-3.3548;.0399,-1.1451,2.7816;-.2906,-1.8717,2.2045;.6342,3.0675,1.3744;-.0366,-1.4694,3.6845;-.8027,2.5511,1.5505; 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 3219 GEPOL Volume 1713.2277 GEPOL Surface-area 1312.2316 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34690899 1450.75579977 -2595.10270876 -4470.94271323 1875.84000447 -0.10064464 -2281.42263789 1137.07572890 2.00639463 75.000052943489 75.000052943489 150.000105886977 -75.160468477054 -6.714894287051 -81.875362764106 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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0.466688 -0.928805 0.457586 0.464889 -0.898614 0.471334 0.470011 -0.942418 0.462917 0.464095 -0.902996 0.461824 0.454600 -0.947301 0.457922 0.446807 -0.920841 0.459549 0.459556 -0.950219 0.455664 0.454608 -0.917965 0.459983 0.457413 -0.903715 0.453583 0.459302 -0.893673 0.476259 0.455856 0.471290 0.457900 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 8.9430 0.5352 0.5301 8.9371 0.5356 8.9416 0.5476 0.5431 0.5458 8.9000 0.5315 8.9024 0.5333 8.9288 0.5424 0.5351 8.8986 0.5287 0.5300 8.9424 0.5371 0.5359 8.9030 0.5382 0.5454 8.9473 0.5421 0.5532 8.9208 0.5405 0.5404 8.9502 0.5443 0.5454 8.9180 0.5400 0.5426 8.9037 0.5464 0.5407 8.8937 0.5237 0.5441 0.5287 0.5421 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 -0.9430 0.4648 0.4699 -0.9371 0.4644 -0.9416 0.4524 0.4569 0.4542 -0.9000 0.4685 -0.9024 0.4667 -0.9288 0.4576 0.4649 -0.8986 0.4713 0.4700 -0.9424 0.4629 0.4641 -0.9030 0.4618 0.4546 -0.9473 0.4579 0.4468 -0.9208 0.4595 0.4596 -0.9502 0.4557 0.4546 -0.9180 0.4600 0.4574 -0.9037 0.4536 0.4593 -0.8937 0.4763 0.4559 0.4713 0.4579 1.6036 0.8097 0.8071 1.6399 0.8072 1.6022 0.8160 0.8184 0.8171 1.6843 0.7662 1.6823 0.7665 1.6577 0.8166 0.8078 1.6928 0.7626 0.8066 1.6472 0.8149 0.8084 1.6384 0.7710 0.8162 1.6003 0.8146 0.8266 1.6630 0.8098 0.8100 1.5964 0.8181 0.8146 1.6246 0.8166 0.7747 1.6344 0.8172 0.7737 1.6978 0.7949 0.8146 0.7630 0.8108 1.6036 0.8097 0.8071 1.6399 0.8072 1.6022 0.8160 0.8184 0.8171 1.6843 0.7662 1.6823 0.7665 1.6577 0.8166 0.8078 1.6928 0.7626 0.8066 1.6472 0.8149 0.8084 1.6384 0.7710 0.8162 1.6003 0.8146 0.8266 1.6630 0.8098 0.8100 1.5964 0.8181 0.8146 1.6246 0.8166 0.7747 1.6344 0.8172 0.7737 1.6978 0.7949 0.8146 0.7630 0.8108 -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 0.1739 0.6843 0.6996 0.6306 0.6177 0.1861 0.6647 0.6642 0.1506 0.1078 0.1401 0.6999 0.6877 0.1688 0.1177 0.1505 0.1291 0.7638 0.1347 0.7649 0.1304 0.6557 0.6712 0.1522 0.1217 0.7610 0.6105 0.1322 0.1477 0.1931 0.6416 0.6498 0.1416 0.1534 0.1708 0.7731 0.6873 0.1262 0.6730 0.6858 0.1403 0.6838 0.6764 0.1242 0.6653 0.6975 0.1173 0.6468 0.7760 0.6906 0.7747 0.6423 0.7610 0 1 0 42 0 44 1 9 2 11 2 31 3 4 3 7 3 14 3 44 4 40 5 6 5 8 5 35 6 9 7 22 8 11 9 10 9 15 11 12 11 42 13 14 13 15 13 21 13 29 16 17 16 18 16 30 16 41 18 25 19 20 19 21 19 26 19 32 20 34 22 23 22 24 24 28 25 26 25 27 27 37 28 29 28 30 28 38 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020476962 -1144.219131903769 -0.91720 -0.31611 -1.23331 0.45401 -0.13832 0.31569 1.32808 0.25383 1.58191 2.03056 5.16127 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:-.3006,3.3401,1.2796;-.3976,3.228,-.434;2.3565,1.4533,1.4412;-1.5684,.8984,1.9227;-1.0253,.1915,2.3297;2.4555,2.9903,-1.4539;1.495,3.0793,-1.5886;-2.4688,.5234,1.8205;2.5269,2.7951,-.4987;-.3652,3.0146,-1.3997;-.9838,3.6174,-1.8241;2.3205,2.4316,1.2717;2.9702,2.8274,1.8607;-.8939,.3936,-.7301;-1.0692,.5819,.2172;-.812,1.2801,-1.1366;-.9473,-2.9926,1.0666;-1.2243,-3.8318,1.4485;-.3043,-3.22,.3421;1.5308,-.8405,-.9054;2.066,-.3543,-1.5769;.6663,-.3726,-.8614;-4.0358,-.2603,1.4158;-4.5333,.4429,.9871;-3.7029,-.804,.6775;.6678,-3.4248,-1.0017;1.0569,-2.5248,-1.0451;-.0355,-3.4107,-1.6815;-2.729,-1.7098,-.6622;-2.1727,-.9269,-.8423;-2.194,-2.2158,-.0162;2.4087,-.2045,1.5936;2.1736,-.4655,.6752;1.6442,-.5077,2.1166;3.0139,.6229,-2.6196;2.8331,1.5071,-2.2178;3.9251,.4301,-2.379;-1.4831,-3.1602,-2.7809;-2.0201,-2.6839,-2.1213;-1.1486,-2.4643,-3.3548;.0399,-1.1451,2.7816;-.2906,-1.8717,2.2045;.6342,3.0675,1.3744;-.0366,-1.4694,3.6845;-.8027,2.5511,1.5505; 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 1450.7557997701 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 3.112e-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 0.014 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:-.3006,3.3401,1.2796;-.3976,3.228,-.434;2.3565,1.4533,1.4412;-1.5684,.8984,1.9227;-1.0253,.1915,2.3297;2.4555,2.9903,-1.4539;1.495,3.0793,-1.5886;-2.4688,.5234,1.8205;2.5269,2.7951,-.4987;-.3652,3.0146,-1.3997;-.9838,3.6174,-1.8241;2.3205,2.4316,1.2717;2.9702,2.8274,1.8607;-.8939,.3936,-.7301;-1.0692,.5819,.2172;-.812,1.2801,-1.1366;-.9473,-2.9926,1.0666;-1.2243,-3.8318,1.4485;-.3043,-3.22,.3421;1.5308,-.8405,-.9054;2.066,-.3543,-1.5769;.6663,-.3726,-.8614;-4.0358,-.2603,1.4158;-4.5333,.4429,.9871;-3.7029,-.804,.6775;.6678,-3.4248,-1.0017;1.0569,-2.5248,-1.0451;-.0355,-3.4107,-1.6815;-2.729,-1.7098,-.6622;-2.1727,-.9269,-.8423;-2.194,-2.2158,-.0162;2.4087,-.2045,1.5936;2.1736,-.4655,.6752;1.6442,-.5077,2.1166;3.0139,.6229,-2.6196;2.8331,1.5071,-2.2178;3.9251,.4301,-2.379;-1.4831,-3.1602,-2.7809;-2.0201,-2.6839,-2.1213;-1.1486,-2.4643,-3.3548;.0399,-1.1451,2.7816;-.2906,-1.8717,2.2045;.6342,3.0675,1.3744;-.0366,-1.4694,3.6845;-.8027,2.5511,1.5505; 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 3219 GEPOL Volume 1713.2277 GEPOL Surface-area 1312.2316 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34689487 1450.75579977 -2595.10269464 -4470.94187585 1875.83918121 -0.10064487 -2281.42158211 1137.07468724 2.00639554 75.000052941835 75.000052941835 150.000105883670 -75.160440364048 -6.714893168179 -81.875333532227 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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