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:1.3976,3.396,.3199;-.2659,-.0615,-.0598;-.1738,1.9805,-2.3919;-3.0181,-1.4653,.3502;-2.4548,-2.2703,.3787;2.7434,2.194,-1.8283;2.3518,2.6339,-1.0501;-3.202,-1.2673,1.291;1.9704,1.891,-2.3402;-1.1005,.4009,.1687;-1.8175,-.2832,.13;.3126,1.4238,-3.0591;.1948,1.8769,-3.9007;.0631,-2.7931,-1.9156;-.4414,-2.1033,-2.4142;.5726,-3.2835,-2.5696;-.6461,.286,2.8319;-.8565,.4259,1.8774;-.173,-.5666,2.8219;-1.285,-.8095,-3.0868;-1.9524,-.5954,-2.4246;-.688,-.0295,-3.0967;-3.2493,-.8164,3.0802;-3.1266,-1.6828,3.4833;-2.3625,-.4076,3.114;1.2273,-1.0588,-.1692;.9522,-1.7131,-.8454;2.1275,-.7335,-.4145;1.275,2.2929,2.7828;.8955,3.0032,3.3099;.6145,1.5709,2.8333;-1.277,-3.6098,.4586;-.8299,-3.4509,-.3905;-.6726,-3.2311,1.1221;3.6494,-.1149,-.834;3.9295,-.6372,-1.5928;3.3663,.7536,-1.2175;-.9117,2.7745,-1.1103;-.1381,3.1136,-.6172;-1.1291,1.9425,-.6364;.532,-2.1976,2.1476;1.2632,-2.6587,2.57;1.3589,2.9702,1.211;.9075,-1.791,1.3291;1.6148,4.3214,.4806; 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 1448.9058963126 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 3.104e-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 0.031 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:1.3976,3.396,.3199;-.2659,-.0615,-.0598;-.1738,1.9805,-2.3919;-3.0181,-1.4653,.3502;-2.4548,-2.2703,.3787;2.7434,2.194,-1.8283;2.3518,2.6339,-1.0501;-3.202,-1.2673,1.291;1.9704,1.891,-2.3402;-1.1005,.4009,.1687;-1.8175,-.2832,.13;.3126,1.4238,-3.0591;.1948,1.8769,-3.9007;.0631,-2.7931,-1.9156;-.4414,-2.1033,-2.4142;.5726,-3.2835,-2.5696;-.6461,.286,2.8319;-.8565,.4259,1.8774;-.173,-.5666,2.8219;-1.285,-.8095,-3.0868;-1.9524,-.5954,-2.4246;-.688,-.0295,-3.0967;-3.2493,-.8164,3.0802;-3.1266,-1.6828,3.4833;-2.3625,-.4076,3.114;1.2273,-1.0588,-.1692;.9522,-1.7131,-.8454;2.1275,-.7335,-.4145;1.275,2.2929,2.7828;.8955,3.0032,3.3099;.6145,1.5709,2.8333;-1.277,-3.6098,.4586;-.8299,-3.4509,-.3905;-.6726,-3.2311,1.1221;3.6494,-.1149,-.834;3.9295,-.6372,-1.5928;3.3663,.7536,-1.2175;-.9117,2.7745,-1.1103;-.1381,3.1136,-.6172;-1.1291,1.9425,-.6364;.532,-2.1976,2.1476;1.2632,-2.6587,2.57;1.3589,2.9702,1.211;.9075,-1.791,1.3291;1.6148,4.3214,.4806; 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 1723.0709 GEPOL Surface-area 1337.2336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34035127 1448.90589631 -2593.24624758 -4467.67109512 1874.42484754 -0.10552675 -2281.40063425 1137.06028298 2.00640254 74.999985058083 74.999985058083 149.999970116167 -75.158254398652 -6.712957082192 -81.871211480844 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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3.7222 4.1831 4.4223 4.6701 4.9945 5.0482 5.7364 5.9433 6.4849 6.5612 6.6621 7.1257 7.8870 8.0592 8.1895 8.4368 8.7231 8.8579 9.1492 9.3035 9.4041 9.5649 9.6504 9.6734 9.8479 10.0638 10.2132 10.4158 21.4805 22.0259 22.2838 22.3694 22.6307 23.0723 23.3910 23.5228 23.7761 23.8538 24.1064 24.3619 24.4264 24.5984 24.9003 25.0023 25.2558 25.3354 25.6501 25.8824 25.9935 26.0952 26.2190 26.5527 26.7591 26.9352 27.0842 27.1760 27.2820 27.6919 27.8030 28.1433 28.2034 28.5083 28.7077 28.8295 29.0563 29.6504 29.8176 30.0745 30.4560 30.5069 30.6577 31.0080 31.2140 31.4294 31.5539 31.7176 31.7612 32.0048 32.2032 32.3156 32.6918 32.9125 33.0588 33.2507 33.3054 33.5662 33.8169 33.9039 34.1330 34.6722 35.0035 35.7171 35.7365 36.3173 37.0282 37.3691 38.2291 38.7335 38.9760 39.6792 40.0389 40.2079 40.4099 46.6833 46.8789 47.3955 47.8592 47.9984 48.1348 48.1493 48.1957 48.2278 48.3296 48.3692 48.3897 48.4378 48.4949 48.5043 48.5649 48.5718 48.5930 48.6286 48.6577 48.6694 48.6885 48.7482 48.7835 48.8107 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0.468070 -0.901628 0.473239 0.468746 -0.924326 0.463599 0.456211 -0.912760 0.457311 0.465016 -0.906238 0.458768 0.454015 -0.944884 0.465098 0.466488 -0.909807 0.461516 0.462213 -0.935739 0.453930 0.447873 -0.919191 0.456964 0.463500 -0.947835 0.453291 0.461518 -0.902624 0.465294 0.471564 0.471360 0.467711 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 8.8988 0.5368 0.5340 8.9483 0.5531 8.9412 0.5432 0.5538 0.5480 8.9383 0.5337 8.8991 0.5319 8.9016 0.5268 0.5313 8.9243 0.5364 0.5438 8.9128 0.5427 0.5350 8.9062 0.5412 0.5460 8.9449 0.5349 0.5335 8.9098 0.5385 0.5378 8.9357 0.5461 0.5521 8.9192 0.5430 0.5365 8.9478 0.5467 0.5385 8.9026 0.5347 0.5284 0.5286 0.5323 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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1.6359 0.7711 0.8116 1.6047 0.8135 0.8226 1.6260 0.7755 0.8124 1.6036 0.8171 0.8085 1.6759 0.7692 0.8042 0.7997 0.7652 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 0.1215 0.1254 0.6366 0.7641 0.6615 0.1390 0.6150 0.1891 0.6719 0.6877 0.1809 0.1572 0.6906 0.6936 0.1727 0.1391 0.1232 0.6246 0.1608 0.1339 0.7645 0.1439 0.6289 0.7632 0.1447 0.1086 0.1680 0.6440 0.6944 0.1276 0.1418 0.1164 0.7663 0.6630 0.7752 0.6874 0.6542 0.6316 0.1561 0.1790 0.7721 0.6683 0.1651 0.7041 0.7003 0.1217 0.7760 0.6393 0.6908 0.6753 0.7673 0.6355 0 6 0 38 0 42 0 44 1 9 1 25 2 11 2 37 3 4 3 7 3 10 4 31 5 6 5 8 5 36 7 22 8 11 9 10 9 17 9 39 11 12 11 21 13 14 13 15 13 26 13 32 14 19 16 17 16 18 16 24 16 30 18 40 19 20 19 21 22 23 22 24 25 26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020356418 -1144.216098802859 2.00623 0.33822 2.34445 -0.07310 0.13571 0.06262 -0.23587 -0.08144 -0.31731 2.36665 6.01554 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:1.4004,3.3973,.3201;-.2692,-.0596,-.0611;-.1712,1.9788,-2.3951;-3.0182,-1.4681,.353;-2.4533,-2.2705,.3837;2.7464,2.1958,-1.8274;2.3553,2.6345,-1.0481;-3.1991,-1.2661,1.2926;1.9722,1.8939,-2.3377;-1.1028,.4038,.1681;-1.8181,-.2813,.1331;.3149,1.4243,-3.0623;.1973,1.8796,-3.9027;.0601,-2.7948,-1.9181;-.4404,-2.101,-2.4156;.5718,-3.282,-2.5712;-.6469,.2848,2.8328;-.8563,.426,1.8786;-.1709,-.5665,2.8184;-1.2902,-.8094,-3.0923;-1.9492,-.5986,-2.4227;-.6903,-.0317,-3.0969;-3.2505,-.8209,3.083;-3.1189,-1.6839,3.4877;-2.3675,-.4057,3.1111;1.2246,-1.0606,-.171;.9518,-1.714,-.8487;2.1238,-.7331,-.4178;1.276,2.2929,2.7821;.9003,3.0021,3.3131;.6139,1.5724,2.834;-1.2784,-3.6107,.4576;-.8287,-3.454,-.3905;-.6728,-3.232,1.1198;3.6474,-.1139,-.829;3.9268,-.6371,-1.5868;3.3663,.754,-1.2135;-.9113,2.7745,-1.115;-.1391,3.1125,-.62;-1.1309,1.9442,-.6403;.5324,-2.1985,2.1489;1.2648,-2.658,2.5707;1.3568,2.9726,1.2111;.9076,-1.7919,1.3307;1.612,4.322,.4821; 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 1448.4118035329 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:1.4004,3.3973,.3201;-.2692,-.0596,-.0611;-.1712,1.9788,-2.3951;-3.0182,-1.4681,.353;-2.4533,-2.2705,.3837;2.7464,2.1958,-1.8274;2.3553,2.6345,-1.0481;-3.1991,-1.2661,1.2926;1.9722,1.8939,-2.3377;-1.1028,.4038,.1681;-1.8181,-.2813,.1331;.3149,1.4243,-3.0623;.1973,1.8796,-3.9027;.0601,-2.7948,-1.9181;-.4404,-2.101,-2.4156;.5718,-3.282,-2.5712;-.6469,.2848,2.8328;-.8563,.426,1.8786;-.1709,-.5665,2.8184;-1.2902,-.8094,-3.0923;-1.9492,-.5986,-2.4227;-.6903,-.0317,-3.0969;-3.2505,-.8209,3.083;-3.1189,-1.6839,3.4877;-2.3675,-.4057,3.1111;1.2246,-1.0606,-.171;.9518,-1.714,-.8487;2.1238,-.7331,-.4178;1.276,2.2929,2.7821;.9003,3.0021,3.3131;.6139,1.5724,2.834;-1.2784,-3.6107,.4576;-.8287,-3.454,-.3905;-.6728,-3.232,1.1198;3.6474,-.1139,-.829;3.9268,-.6371,-1.5868;3.3663,.754,-1.2135;-.9113,2.7745,-1.115;-.1391,3.1125,-.62;-1.1309,1.9442,-.6403;.5324,-2.1985,2.1489;1.2648,-2.658,2.5707;1.3568,2.9726,1.2111;.9076,-1.7919,1.3307;1.612,4.322,.4821; 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 1723.1372 GEPOL Surface-area 1337.8285 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34022904 1448.41180353 -2592.75203257 -4466.62284001 1873.87080744 -0.10585281 -2281.42657385 1137.08634481 2.00637936 74.999987842735 74.999987842735 149.999975685470 -75.161192312374 -6.712886655751 -81.874078968126 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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1.6360 0.7710 0.8116 1.6053 0.8134 0.8225 1.6262 0.7754 0.8125 1.6038 0.8172 0.8084 1.6761 0.7691 0.8043 0.7997 0.7653 -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 0.1214 0.1248 0.6368 0.7643 0.6620 0.1387 0.6154 0.1886 0.6719 0.6878 0.1804 0.1574 0.6906 0.6941 0.1725 0.1390 0.1230 0.6253 0.1604 0.1336 0.7647 0.1431 0.6293 0.7632 0.1444 0.1083 0.1680 0.6446 0.6944 0.1273 0.1416 0.1166 0.7664 0.6641 0.7752 0.6877 0.6548 0.6318 0.1558 0.1790 0.7721 0.6686 0.1650 0.7043 0.7007 0.1213 0.7759 0.6396 0.6915 0.6756 0.7673 0.6360 0 6 0 38 0 42 0 44 1 9 1 25 2 11 2 37 3 4 3 7 3 10 4 31 5 6 5 8 5 36 7 22 8 11 9 10 9 17 9 39 11 12 11 21 13 14 13 15 13 26 13 32 14 19 16 17 16 18 16 24 16 30 18 40 19 20 19 21 22 23 22 24 25 26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020345846 -1144.216153281501 2.02891 0.33776 2.36667 -0.05632 0.13151 0.07518 -0.21913 -0.07910 -0.29824 2.38657 6.06617 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:1.4002,3.3993,.3211;-.2732,-.0569,-.0632;-.1685,1.9779,-2.3998;-3.018,-1.4703,.358;-2.4527,-2.2719,.3835;2.7504,2.199,-1.8245;2.3576,2.6382,-1.0462;-3.1973,-1.2735,1.2984;1.9765,1.8979,-2.3356;-1.1056,.4077,.1672;-1.8194,-.278,.1342;.3187,1.4247,-3.0657;.2028,1.8813,-3.9057;.0595,-2.7964,-1.921;-.4457,-2.1048,-2.4162;.571,-3.2809,-2.5755;-.6453,.2856,2.8337;-.8576,.4258,1.8804;-.1719,-.5673,2.8164;-1.294,-.8112,-3.0959;-1.948,-.5986,-2.423;-.6947,-.0335,-3.1036;-3.249,-.8222,3.0873;-3.1184,-1.6848,3.4919;-2.3658,-.4097,3.1148;1.2209,-1.0608,-.173;.952,-1.7142,-.8522;2.1204,-.733,-.418;1.2792,2.2937,2.783;.903,3.001,3.3161;.6174,1.5728,2.8336;-1.2792,-3.6132,.457;-.829,-3.4554,-.3908;-.6725,-3.2341,1.1178;3.645,-.1132,-.8225;3.9242,-.6365,-1.58;3.3662,.7547,-1.207;-.9129,2.7759,-1.121;-.141,3.1133,-.6261;-1.1326,1.9465,-.6457;.5329,-2.1979,2.1506;1.2663,-2.6564,2.5718;1.3608,2.975,1.2121;.9071,-1.7946,1.331;1.61,4.3236,.4829; 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 1447.7422053530 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 3.105e-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:1.4002,3.3993,.3211;-.2732,-.0569,-.0632;-.1685,1.9779,-2.3998;-3.018,-1.4703,.358;-2.4527,-2.2719,.3835;2.7504,2.199,-1.8245;2.3576,2.6382,-1.0462;-3.1973,-1.2735,1.2984;1.9765,1.8979,-2.3356;-1.1056,.4077,.1672;-1.8194,-.278,.1342;.3187,1.4247,-3.0657;.2028,1.8813,-3.9057;.0595,-2.7964,-1.921;-.4457,-2.1048,-2.4162;.571,-3.2809,-2.5755;-.6453,.2856,2.8337;-.8576,.4258,1.8804;-.1719,-.5673,2.8164;-1.294,-.8112,-3.0959;-1.948,-.5986,-2.423;-.6947,-.0335,-3.1036;-3.249,-.8222,3.0873;-3.1184,-1.6848,3.4919;-2.3658,-.4097,3.1148;1.2209,-1.0608,-.173;.952,-1.7142,-.8522;2.1204,-.733,-.418;1.2792,2.2937,2.783;.903,3.001,3.3161;.6174,1.5728,2.8336;-1.2792,-3.6132,.457;-.829,-3.4554,-.3908;-.6725,-3.2341,1.1178;3.645,-.1132,-.8225;3.9242,-.6365,-1.58;3.3662,.7547,-1.207;-.9129,2.7759,-1.121;-.141,3.1133,-.6261;-1.1326,1.9465,-.6457;.5329,-2.1979,2.1506;1.2663,-2.6564,2.5718;1.3608,2.975,1.2121;.9071,-1.7946,1.331;1.61,4.3236,.4829; 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 3216 GEPOL Volume 1723.7805 GEPOL Surface-area 1338.8129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34003005 1447.74220535 -2592.08223540 -4465.26518174 1873.18294633 -0.10600680 -2281.43911651 1137.09908645 2.00636791 74.999994019500 74.999994019500 149.999988039001 -75.162674126594 -6.712655777106 -81.875329903700 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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22 24 25 26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020324287 -1144.216184580200 2.03198 0.33619 2.36817 -0.06448 0.12622 0.06175 -0.22668 -0.07825 -0.30493 2.38852 6.07114 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:1.401,3.402,.322;-.2791,-.0533,-.066;-.164,1.9772,-2.4072;-3.0187,-1.4751,.3637;-2.4523,-2.2756,.3901;2.7561,2.2044,-1.8207;2.3613,2.6434,-1.0433;-3.1973,-1.2763,1.3035;1.9832,1.9033,-2.3329;-1.1104,.4121,.1654;-1.8224,-.2747,.1346;.3248,1.425,-3.0716;.2108,1.8828,-3.9111;.0561,-2.7992,-1.9265;-.4466,-2.1067,-2.4221;.57,-3.2821,-2.5801;-.6442,.2852,2.8348;-.8557,.4282,1.8822;-.1711,-.5681,2.8138;-1.2996,-.8122,-3.1012;-1.9472,-.5985,-2.4224;-.6985,-.0368,-3.11;-3.2478,-.8279,3.0945;-3.1113,-1.6891,3.5;-2.3671,-.4107,3.1201;1.215,-1.0611,-.1759;.9495,-1.7148,-.856;2.1151,-.7332,-.4186;1.2835,2.2932,2.7839;.9103,2.9994,3.3206;.6205,1.5736,2.8351;-1.2795,-3.6182,.4555;-.8294,-3.458,-.3919;-.6723,-3.2392,1.1157;3.6414,-.1123,-.8135;3.9221,-.6361,-1.57;3.3661,.7559,-1.1989;-.9147,2.7785,-1.1294;-.144,3.1157,-.6337;-1.1357,1.9502,-.653;.5326,-2.1981,2.1519;1.2682,-2.6535,2.5728;1.3601,2.9772,1.2124;.9055,-1.7943,1.3324;1.6072,4.3267,.4856; 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 1446.6281648348 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 3.109e-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 0.015 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:1.401,3.402,.322;-.2791,-.0533,-.066;-.164,1.9772,-2.4072;-3.0187,-1.4751,.3637;-2.4523,-2.2756,.3901;2.7561,2.2044,-1.8207;2.3613,2.6434,-1.0433;-3.1973,-1.2763,1.3035;1.9832,1.9033,-2.3329;-1.1104,.4121,.1654;-1.8224,-.2747,.1346;.3248,1.425,-3.0716;.2108,1.8828,-3.9111;.0561,-2.7992,-1.9265;-.4466,-2.1067,-2.4221;.57,-3.2821,-2.5801;-.6442,.2852,2.8348;-.8557,.4282,1.8822;-.1711,-.5681,2.8138;-1.2996,-.8122,-3.1012;-1.9472,-.5985,-2.4224;-.6985,-.0368,-3.11;-3.2478,-.8279,3.0945;-3.1113,-1.6891,3.5;-2.3671,-.4107,3.1201;1.215,-1.0611,-.1759;.9495,-1.7148,-.856;2.1151,-.7332,-.4186;1.2835,2.2932,2.7839;.9103,2.9994,3.3206;.6205,1.5736,2.8351;-1.2795,-3.6182,.4555;-.8294,-3.458,-.3919;-.6723,-3.2392,1.1157;3.6414,-.1123,-.8135;3.9221,-.6361,-1.57;3.3661,.7559,-1.1989;-.9147,2.7785,-1.1294;-.144,3.1157,-.6337;-1.1357,1.9502,-.653;.5326,-2.1981,2.1519;1.2682,-2.6535,2.5728;1.3601,2.9772,1.2124;.9055,-1.7943,1.3324;1.6072,4.3267,.4856; 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 1725.0233 GEPOL Surface-area 1340.5876 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33973816 1446.62816483 -2590.96790299 -4463.01905683 1872.05115384 -0.10625791 -2281.43793951 1137.09820135 2.00636844 74.999999154416 74.999999154416 149.999998308831 -75.162317998935 -6.712112164218 -81.874430163153 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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26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020290901 -1144.216213585290 2.05189 0.33611 2.38800 -0.05012 0.12016 0.07004 -0.21967 -0.07630 -0.29598 2.40729 6.11884 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:1.4,3.405,.3228;-.2845,-.0507,-.0688;-.1595,1.9766,-2.4145;-3.0212,-1.4783,.3693;-2.4531,-2.2781,.3914;2.7611,2.2097,-1.8164;2.3638,2.6482,-1.0399;-3.1955,-1.2808,1.3103;1.9901,1.9084,-2.331;-1.1153,.4153,.1632;-1.8265,-.2721,.1353;.3316,1.4249,-3.0774;.2191,1.8829,-3.917;.0538,-2.8021,-1.9318;-.4493,-2.1102,-2.4271;.5689,-3.2836,-2.5859;-.6419,.2857,2.8354;-.8586,.4292,1.8843;-.1692,-.568,2.8121;-1.3033,-.812,-3.1054;-1.9467,-.5973,-2.4221;-.6984,-.0402,-3.1139;-3.2455,-.8323,3.103;-3.1057,-1.6932,3.509;-2.3654,-.4131,3.125;1.2091,-1.0606,-.178;.9453,-1.7137,-.8591;2.1099,-.7322,-.4177;1.2884,2.2927,2.785;.9165,2.9977,3.3242;.6254,1.5733,2.8359;-1.2795,-3.6217,.4542;-.8288,-3.4625,-.393;-.6722,-3.2439,1.1148;3.6383,-.1115,-.8054;3.9211,-.6353,-1.5613;3.3662,.7575,-1.1912;-.9162,2.781,-1.1373;-.1474,3.1188,-.6394;-1.1392,1.9534,-.6605;.5318,-2.1971,2.1528;1.2688,-2.6503,2.5738;1.3601,2.9793,1.2128;.9024,-1.7958,1.3311;1.6047,4.3304,.4873; 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 1445.6174889806 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 3.115e-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 0.031 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:1.4,3.405,.3228;-.2845,-.0507,-.0688;-.1595,1.9766,-2.4145;-3.0212,-1.4783,.3693;-2.4531,-2.2781,.3914;2.7611,2.2097,-1.8164;2.3638,2.6482,-1.0399;-3.1955,-1.2808,1.3103;1.9901,1.9084,-2.331;-1.1153,.4153,.1632;-1.8265,-.2721,.1353;.3316,1.4249,-3.0774;.2191,1.8829,-3.917;.0538,-2.8021,-1.9318;-.4493,-2.1102,-2.4271;.5689,-3.2836,-2.5859;-.6419,.2857,2.8354;-.8586,.4292,1.8843;-.1692,-.568,2.8121;-1.3033,-.812,-3.1054;-1.9467,-.5973,-2.4221;-.6984,-.0402,-3.1139;-3.2455,-.8323,3.103;-3.1057,-1.6932,3.509;-2.3654,-.4131,3.125;1.2091,-1.0606,-.178;.9453,-1.7137,-.8591;2.1099,-.7322,-.4177;1.2884,2.2927,2.785;.9165,2.9977,3.3242;.6254,1.5733,2.8359;-1.2795,-3.6217,.4542;-.8288,-3.4625,-.393;-.6722,-3.2439,1.1148;3.6383,-.1115,-.8054;3.9211,-.6353,-1.5613;3.3662,.7575,-1.1912;-.9162,2.781,-1.1373;-.1474,3.1188,-.6394;-1.1392,1.9534,-.6605;.5318,-2.1971,2.1528;1.2688,-2.6503,2.5738;1.3601,2.9793,1.2128;.9024,-1.7958,1.3311;1.6047,4.3304,.4873; 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 3225 GEPOL Volume 1726.2338 GEPOL Surface-area 1342.3270 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.33942927 1445.61748898 -2589.95691825 -4460.99267239 1871.03575415 -0.10645765 -2281.42424689 1137.08481762 2.00638001 75.000005140223 75.000005140223 150.000010280445 -75.160721844248 -6.711560628918 -81.872282473166 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23 22 24 25 26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020260968 -1144.216173595206 2.06429 0.33736 2.40165 -0.05209 0.11523 0.06314 -0.21913 -0.07517 -0.29430 2.42044 6.15227 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:1.3956,3.4104,.324;-.294,-.0473,-.0734;-.1507,1.976,-2.4253;-3.0242,-1.4842,.3784;-2.4547,-2.2834,.3991;2.7681,2.2177,-1.8079;2.3663,2.657,-1.034;-3.1966,-1.2864,1.3201;2.0014,1.9158,-2.328;-1.1248,.4188,.1589;-1.8352,-.2696,.1359;.3434,1.4232,-3.085;.2347,1.8807,-3.9255;.0511,-2.8075,-1.9403;-.4519,-2.1158,-2.4351;.5675,-3.2873,-2.5955;-.6396,.2854,2.8351;-.8555,.4357,1.8853;-.1678,-.5686,2.8098;-1.3068,-.8112,-3.1087;-1.9449,-.5931,-2.4209;-.6988,-.0427,-3.1243;-3.2392,-.8407,3.1162;-3.0961,-1.7009,3.5238;-2.3603,-.4178,3.1366;1.1982,-1.0587,-.1817;.937,-1.7135,-.8616;2.1,-.7296,-.4161;1.2963,2.2898,2.7857;.9291,2.9944,3.3288;.6318,1.5721,2.837;-1.2782,-3.6296,.4517;-.8313,-3.4678,-.3968;-.6721,-3.2515,1.1128;3.6329,-.1096,-.792;3.9204,-.633,-1.5468;3.3658,.7606,-1.1785;-.9186,2.7846,-1.1497;-.1518,3.1234,-.6497;-1.1445,1.9581,-.6724;.5289,-2.1961,2.1515;1.2693,-2.6441,2.5724;1.3603,2.9824,1.2132;.8955,-1.7912,1.3296;1.6002,4.3364,.4894; 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 1444.3498845458 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 3.124e-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 0.030 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:1.3956,3.4104,.324;-.294,-.0473,-.0734;-.1507,1.976,-2.4253;-3.0242,-1.4842,.3784;-2.4547,-2.2834,.3991;2.7681,2.2177,-1.8079;2.3663,2.657,-1.034;-3.1966,-1.2864,1.3201;2.0014,1.9158,-2.328;-1.1248,.4188,.1589;-1.8352,-.2696,.1359;.3434,1.4232,-3.085;.2347,1.8807,-3.9255;.0511,-2.8075,-1.9403;-.4519,-2.1158,-2.4351;.5675,-3.2873,-2.5955;-.6396,.2854,2.8351;-.8555,.4357,1.8853;-.1678,-.5686,2.8098;-1.3068,-.8112,-3.1087;-1.9449,-.5931,-2.4209;-.6988,-.0427,-3.1243;-3.2392,-.8407,3.1162;-3.0961,-1.7009,3.5238;-2.3603,-.4178,3.1366;1.1982,-1.0587,-.1817;.937,-1.7135,-.8616;2.1,-.7296,-.4161;1.2963,2.2898,2.7857;.9291,2.9944,3.3288;.6318,1.5721,2.837;-1.2782,-3.6296,.4517;-.8313,-3.4678,-.3968;-.6721,-3.2515,1.1128;3.6329,-.1096,-.792;3.9204,-.633,-1.5468;3.3658,.7606,-1.1785;-.9186,2.7846,-1.1497;-.1518,3.1234,-.6497;-1.1445,1.9581,-.6724;.5289,-2.1961,2.1515;1.2693,-2.6441,2.5724;1.3603,2.9824,1.2132;.8955,-1.7912,1.3296;1.6002,4.3364,.4894; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3229 GEPOL Volume 1728.0293 GEPOL Surface-area 1344.6630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33917081 1444.34988455 -2588.68905536 -4458.47975650 1869.79070114 -0.10648265 -2281.40976989 1137.07059908 2.00639237 75.000010976639 75.000010976639 150.000021953279 -75.158449284377 -6.710810829632 -81.869260114008 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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19 21 22 23 22 24 25 26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020221320 -1144.216255437174 2.08653 0.34151 2.42804 -0.02962 0.11139 0.08177 -0.21847 -0.07408 -0.29255 2.44697 6.21970 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:1.3946,3.4106,.3235;-.2941,-.0476,-.0734;-.1508,1.9752,-2.4241;-3.0244,-1.4829,.3794;-2.4557,-2.2824,.3987;2.7673,2.2173,-1.8074;2.3656,2.6562,-1.0333;-3.1961,-1.2867,1.3213;2.0008,1.9147,-2.3272;-1.1255,.4178,.1582;-1.8357,-.2709,.1355;.344,1.4229,-3.0835;.2346,1.8794,-3.9244;.0506,-2.8074,-1.9396;-.4507,-2.1149,-2.4353;.5672,-3.2877,-2.5938;-.6392,.2867,2.8338;-.8602,.4334,1.8847;-.1681,-.5677,2.8094;-1.3037,-.8095,-3.1085;-1.9442,-.5938,-2.4227;-.695,-.0414,-3.1189;-3.2367,-.8403,3.117;-3.094,-1.7007,3.5234;-2.3574,-.4184,3.1362;1.1973,-1.058,-.1819;.936,-1.7126,-.862;2.0993,-.7293,-.4157;1.2972,2.2896,2.7843;.9299,2.9939,3.3275;.633,1.5715,2.8356;-1.2787,-3.6281,.452;-.8318,-3.468,-.3967;-.672,-3.2505,1.1129;3.6322,-.1087,-.7919;3.9201,-.632,-1.5464;3.3649,.7613,-1.1785;-.9172,2.7836,-1.1494;-.1507,3.1223,-.6489;-1.1437,1.9572,-.6726;.5282,-2.1948,2.1499;1.2676,-2.6438,2.5711;1.3573,2.9826,1.2124;.8947,-1.7931,1.3262;1.5995,4.336,.4893; 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 1444.7927106733 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 3.121e-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 0.020 sec Total time needed 0.036 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:1.3946,3.4106,.3235;-.2941,-.0476,-.0734;-.1508,1.9752,-2.4241;-3.0244,-1.4829,.3794;-2.4557,-2.2824,.3987;2.7673,2.2173,-1.8074;2.3656,2.6562,-1.0333;-3.1961,-1.2867,1.3213;2.0008,1.9147,-2.3272;-1.1255,.4178,.1582;-1.8357,-.2709,.1355;.344,1.4229,-3.0835;.2346,1.8794,-3.9244;.0506,-2.8074,-1.9396;-.4507,-2.1149,-2.4353;.5672,-3.2877,-2.5938;-.6392,.2867,2.8338;-.8602,.4334,1.8847;-.1681,-.5677,2.8094;-1.3037,-.8095,-3.1085;-1.9442,-.5938,-2.4227;-.695,-.0414,-3.1189;-3.2367,-.8403,3.117;-3.094,-1.7007,3.5234;-2.3574,-.4184,3.1362;1.1973,-1.058,-.1819;.936,-1.7126,-.862;2.0993,-.7293,-.4157;1.2972,2.2896,2.7843;.9299,2.9939,3.3275;.633,1.5715,2.8356;-1.2787,-3.6281,.452;-.8318,-3.468,-.3967;-.672,-3.2505,1.1129;3.6322,-.1087,-.7919;3.9201,-.632,-1.5464;3.3649,.7613,-1.1785;-.9172,2.7836,-1.1494;-.1507,3.1223,-.6489;-1.1437,1.9572,-.6726;.5282,-2.1948,2.1499;1.2676,-2.6438,2.5711;1.3573,2.9826,1.2124;.8947,-1.7931,1.3262;1.5995,4.336,.4893; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3230 GEPOL Volume 1727.3754 GEPOL Surface-area 1343.9363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33928661 1444.79271067 -2589.13199728 -4459.36159535 1870.22959807 -0.10644280 -2281.42200415 1137.08271754 2.00638174 75.000011625066 75.000011625066 150.000023250133 -75.159980682811 -6.711090953675 -81.871071636485 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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1.6361 0.7711 0.8118 1.6067 0.8132 0.8220 1.6273 0.7751 0.8131 1.6049 0.8175 0.8090 1.6764 0.7691 0.8049 0.7999 0.7656 -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 0.1226 0.1210 0.6388 0.7646 0.6637 0.1377 0.6206 0.1846 0.6736 0.6892 0.1772 0.1561 0.6899 0.6972 0.1711 0.1380 0.1208 0.6297 0.1570 0.1323 0.7656 0.1391 0.6328 0.7634 0.1427 0.1066 0.1655 0.6496 0.6923 0.1261 0.1404 0.1189 0.7662 0.6696 0.7753 0.6892 0.6573 0.6322 0.1552 0.1785 0.7722 0.6701 0.1638 0.7058 0.7027 0.1188 0.7756 0.6417 0.6957 0.6775 0.7673 0.6368 0 6 0 38 0 42 0 44 1 9 1 25 2 11 2 37 3 4 3 7 3 10 4 31 5 6 5 8 5 36 7 22 8 11 9 10 9 17 9 39 11 12 11 21 13 14 13 15 13 26 13 32 14 19 16 17 16 18 16 24 16 30 18 40 19 20 19 21 22 23 22 24 25 26 25 27 25 43 27 34 28 29 28 30 28 42 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 43 -0.020235267 -1144.216262809512 2.07949 0.34195 2.42144 -0.04620 0.11289 0.06668 -0.21783 -0.07546 -0.29329 2.44005 6.20211 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:1.3946,3.4106,.3235;-.2941,-.0476,-.0734;-.1508,1.9752,-2.4241;-3.0244,-1.4829,.3794;-2.4557,-2.2824,.3987;2.7673,2.2173,-1.8074;2.3656,2.6562,-1.0333;-3.1961,-1.2867,1.3213;2.0008,1.9147,-2.3272;-1.1255,.4178,.1582;-1.8357,-.2709,.1355;.344,1.4229,-3.0835;.2346,1.8794,-3.9244;.0506,-2.8074,-1.9396;-.4507,-2.1149,-2.4353;.5672,-3.2877,-2.5938;-.6392,.2867,2.8338;-.8602,.4334,1.8847;-.1681,-.5677,2.8094;-1.3037,-.8095,-3.1085;-1.9442,-.5938,-2.4227;-.695,-.0414,-3.1189;-3.2367,-.8403,3.117;-3.094,-1.7007,3.5234;-2.3574,-.4184,3.1362;1.1973,-1.058,-.1819;.936,-1.7126,-.862;2.0993,-.7293,-.4157;1.2972,2.2896,2.7843;.9299,2.9939,3.3275;.633,1.5715,2.8356;-1.2787,-3.6281,.452;-.8318,-3.468,-.3967;-.672,-3.2505,1.1129;3.6322,-.1087,-.7919;3.9201,-.632,-1.5464;3.3649,.7613,-1.1785;-.9172,2.7836,-1.1494;-.1507,3.1223,-.6489;-1.1437,1.9572,-.6726;.5282,-2.1948,2.1499;1.2676,-2.6438,2.5711;1.3573,2.9826,1.2124;.8947,-1.7931,1.3262;1.5995,4.336,.4893; 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 1444.7927106733 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 3.121e-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 0.031 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:1.3946,3.4106,.3235;-.2941,-.0476,-.0734;-.1508,1.9752,-2.4241;-3.0244,-1.4829,.3794;-2.4557,-2.2824,.3987;2.7673,2.2173,-1.8074;2.3656,2.6562,-1.0333;-3.1961,-1.2867,1.3213;2.0008,1.9147,-2.3272;-1.1255,.4178,.1582;-1.8357,-.2709,.1355;.344,1.4229,-3.0835;.2346,1.8794,-3.9244;.0506,-2.8074,-1.9396;-.4507,-2.1149,-2.4353;.5672,-3.2877,-2.5938;-.6392,.2867,2.8338;-.8602,.4334,1.8847;-.1681,-.5677,2.8094;-1.3037,-.8095,-3.1085;-1.9442,-.5938,-2.4227;-.695,-.0414,-3.1189;-3.2367,-.8403,3.117;-3.094,-1.7007,3.5234;-2.3574,-.4184,3.1362;1.1973,-1.058,-.1819;.936,-1.7126,-.862;2.0993,-.7293,-.4157;1.2972,2.2896,2.7843;.9299,2.9939,3.3275;.633,1.5715,2.8356;-1.2787,-3.6281,.452;-.8318,-3.468,-.3967;-.672,-3.2505,1.1129;3.6322,-.1087,-.7919;3.9201,-.632,-1.5464;3.3649,.7613,-1.1785;-.9172,2.7836,-1.1494;-.1507,3.1223,-.6489;-1.1437,1.9572,-.6726;.5282,-2.1948,2.1499;1.2676,-2.6438,2.5711;1.3573,2.9826,1.2124;.8947,-1.7931,1.3262;1.5995,4.336,.4893; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3230 GEPOL Volume 1727.3754 GEPOL Surface-area 1343.9363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33926000 1444.79271067 -2589.13197067 -4459.36002572 1870.22805505 -0.10644342 -2281.42025115 1137.08099115 2.00638325 75.000011625417 75.000011625417 150.000023250835 -75.159932233679 -6.711089409391 -81.871021643070 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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