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:-.0609,-3.3567,-1.3296;-2.601,2.1415,1.8394;.3339,1.7306,-.9753;-.1348,-1.1828,2.9584;.1113,-.2293,3.0923;-.0903,4.5265,.8041;-.705,3.8387,1.0997;.2211,-1.6708,3.7061;.4772,4.0732,.1808;-1.6848,2.2657,1.5752;-1.5207,1.6317,.839;1.1595,2.214,-1.1923;1.6438,1.5858,-1.76;-.9419,.649,-.4272;-.3768,-.0974,-.1264;-1.5171,.2764,-1.1355;.6908,-1.4191,.3984;1.6356,-1.164,.2957;.5012,-1.4432,1.361;2.415,1.7904,1.1719;1.9502,2.0163,.329;3.0087,2.5282,1.3411;-2.7127,-2.6646,-.5476;-3.5124,-3.1982,-.529;-2.6723,-2.2132,.3257;-2.6658,-1.2925,1.8236;-2.6903,-.3973,1.472;-1.8059,-1.3358,2.2882;-2.3795,-.5875,-2.3782;-2.6095,-1.3433,-1.8028;-1.5712,-.8788,-2.8365;3.2587,-.6241,-.0695;3.0576,-.4089,-1.0005;3.1538,.2239,.3969;2.3201,.0725,-2.6005;2.8721,.174,-3.3816;1.5705,-.5046,-2.8696;.1783,-1.4925,-3.2595;.1226,-2.2323,-2.6033;.2635,-1.9168,-4.1194;.4415,1.4036,3.1389;1.1597,1.5465,2.4919;-1.0164,-3.3091,-1.1536;-.3532,1.7538,2.69;.3059,-2.7638,-.6381; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1474.8294444909 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 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 sec 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:-.0609,-3.3567,-1.3296;-2.601,2.1415,1.8394;.3339,1.7306,-.9753;-.1348,-1.1828,2.9584;.1113,-.2293,3.0923;-.0903,4.5265,.8041;-.705,3.8387,1.0997;.2211,-1.6708,3.7061;.4772,4.0732,.1808;-1.6848,2.2657,1.5752;-1.5207,1.6317,.839;1.1595,2.214,-1.1923;1.6438,1.5858,-1.76;-.9419,.649,-.4272;-.3768,-.0974,-.1264;-1.5171,.2764,-1.1355;.6908,-1.4191,.3984;1.6356,-1.164,.2957;.5012,-1.4432,1.361;2.415,1.7904,1.1719;1.9502,2.0163,.329;3.0087,2.5282,1.3411;-2.7127,-2.6646,-.5476;-3.5124,-3.1982,-.529;-2.6723,-2.2132,.3257;-2.6658,-1.2925,1.8236;-2.6903,-.3973,1.472;-1.8059,-1.3358,2.2882;-2.3795,-.5875,-2.3782;-2.6095,-1.3433,-1.8028;-1.5712,-.8788,-2.8365;3.2587,-.6241,-.0695;3.0576,-.4089,-1.0005;3.1538,.2239,.3969;2.3201,.0725,-2.6005;2.8721,.174,-3.3816;1.5705,-.5046,-2.8696;.1783,-1.4925,-3.2595;.1226,-2.2323,-2.6033;.2635,-1.9168,-4.1194;.4415,1.4036,3.1389;1.1597,1.5465,2.4919;-1.0164,-3.3091,-1.1536;-.3532,1.7538,2.69;.3059,-2.7638,-.6381; 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 3218 GEPOL Volume 1723.6709 GEPOL Surface-area 1334.3419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34026302 1474.82944449 -2619.16970751 -4518.85148865 1899.68178114 -0.10618688 -2281.42459854 1137.08433552 2.00638117 74.999819599732 74.999819599732 149.999639199465 -75.162700421487 -6.711569201394 -81.874269622881 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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3.5085 4.1405 4.3561 4.8199 5.1680 5.4401 5.7139 6.1017 6.5113 6.5288 6.9261 7.2496 7.7364 7.9448 8.0767 8.7032 8.7295 8.9070 9.2275 9.2736 9.3303 9.4349 9.5477 9.7252 9.8732 10.0029 10.0757 10.1408 21.5679 22.1998 22.3577 22.4116 22.7192 23.0803 23.1520 23.2910 23.6786 23.9569 24.1678 24.3747 24.5664 24.8721 24.9458 25.1458 25.2617 25.3259 25.5775 25.6197 25.8171 26.1550 26.4345 26.6388 26.7950 26.8865 27.1385 27.2770 27.4436 27.6604 27.9870 28.0668 28.3773 28.6764 29.0375 29.2440 29.3528 29.5954 29.7229 30.0765 30.2655 30.4942 30.5576 30.7498 30.9886 31.1765 31.4851 31.6889 31.7882 31.9832 32.0746 32.2531 32.5592 32.6435 32.8035 33.2840 33.4602 33.7797 33.9459 34.2605 34.6268 34.6621 35.7555 35.9058 36.3953 36.6105 36.9068 37.6573 37.8453 38.4212 39.2621 39.4368 39.6652 40.3316 40.4923 46.8706 47.3110 47.3443 47.6524 48.0333 48.1120 48.1701 48.2265 48.2985 48.3521 48.3752 48.4005 48.4576 48.4924 48.5140 48.5216 48.5643 48.5798 48.6012 48.6356 48.6890 48.6960 48.7486 48.7921 48.8049 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0.454905 -0.937674 0.462167 0.461191 -0.937824 0.457159 0.469139 -0.898964 0.466494 0.466465 -0.898067 0.467606 0.467030 -0.911584 0.452129 0.464907 -0.936506 0.453792 0.450021 -0.935934 0.456294 0.449828 -0.896687 0.469252 0.472448 -0.897307 0.466761 0.469006 -0.943949 0.454288 0.451794 0.455157 0.459644 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 8.9406 0.5300 0.5415 8.9035 0.5281 8.9483 0.5558 0.5289 0.5610 8.9042 0.5184 8.9427 0.5451 8.9377 0.5378 0.5388 8.9378 0.5428 0.5309 8.8990 0.5335 0.5335 8.8981 0.5324 0.5330 8.9116 0.5479 0.5351 8.9365 0.5462 0.5500 8.9359 0.5437 0.5502 8.8967 0.5307 0.5276 8.8973 0.5332 0.5310 8.9439 0.5457 0.5482 0.5448 0.5404 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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26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021429836 -1144.216480868355 -0.12442 -0.11057 -0.23499 -1.82306 -0.48110 -2.30416 -1.09458 -0.03596 -1.13054 2.57730 6.55098 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:-.0628,-3.3544,-1.3297;-2.5995,2.1329,1.8411;.3351,1.7323,-.9758;-.132,-1.1845,2.9579;.1037,-.2289,3.0974;-.091,4.5224,.8079;-.7095,3.8315,1.0888;.223,-1.671,3.7079;.4825,4.0744,.181;-1.6839,2.2633,1.576;-1.5194,1.6357,.8348;1.1609,2.2155,-1.1931;1.6448,1.5865,-1.7604;-.939,.6485,-.4274;-.3773,-.1,-.1249;-1.5163,.276,-1.1343;.6903,-1.418,.3973;1.6349,-1.1623,.2951;.5007,-1.4424,1.3597;2.4141,1.7926,1.1719;1.9518,2.019,.328;3.0116,2.528,1.3403;-2.7151,-2.6651,-.5481;-3.5163,-3.1968,-.5279;-2.6721,-2.2127,.3249;-2.6635,-1.2965,1.822;-2.7058,-.3952,1.486;-1.8012,-1.3326,2.281;-2.3775,-.5872,-2.3768;-2.6091,-1.3428,-1.8018;-1.5708,-.8813,-2.8361;3.2583,-.6206,-.0665;3.0568,-.4057,-.9975;3.1515,.2273,.3997;2.3204,.0732,-2.6011;2.8735,.1718,-3.3819;1.5708,-.5036,-2.8707;.1794,-1.4933,-3.2615;.1207,-2.2327,-2.6048;.265,-1.9186,-4.1209;.4437,1.4025,3.138;1.1624,1.5446,2.4914;-1.0181,-3.3066,-1.1537;-.3502,1.7529,2.6879;.3044,-2.7621,-.6378; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1474.9961491551 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 0.015 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:-.0628,-3.3544,-1.3297;-2.5995,2.1329,1.8411;.3351,1.7323,-.9758;-.132,-1.1845,2.9579;.1037,-.2289,3.0974;-.091,4.5224,.8079;-.7095,3.8315,1.0888;.223,-1.671,3.7079;.4825,4.0744,.181;-1.6839,2.2633,1.576;-1.5194,1.6357,.8348;1.1609,2.2155,-1.1931;1.6448,1.5865,-1.7604;-.939,.6485,-.4274;-.3773,-.1,-.1249;-1.5163,.276,-1.1343;.6903,-1.418,.3973;1.6349,-1.1623,.2951;.5007,-1.4424,1.3597;2.4141,1.7926,1.1719;1.9518,2.019,.328;3.0116,2.528,1.3403;-2.7151,-2.6651,-.5481;-3.5163,-3.1968,-.5279;-2.6721,-2.2127,.3249;-2.6635,-1.2965,1.822;-2.7058,-.3952,1.486;-1.8012,-1.3326,2.281;-2.3775,-.5872,-2.3768;-2.6091,-1.3428,-1.8018;-1.5708,-.8813,-2.8361;3.2583,-.6206,-.0665;3.0568,-.4057,-.9975;3.1515,.2273,.3997;2.3204,.0732,-2.6011;2.8735,.1718,-3.3819;1.5708,-.5036,-2.8707;.1794,-1.4933,-3.2615;.1207,-2.2327,-2.6048;.265,-1.9186,-4.1209;.4437,1.4025,3.138;1.1624,1.5446,2.4914;-1.0181,-3.3066,-1.1537;-.3502,1.7529,2.6879;.3044,-2.7621,-.6378; 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 1723.6516 GEPOL Surface-area 1334.2741 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34046944 1474.99614916 -2619.33661859 -4519.21882388 1899.88220529 -0.10631519 -2281.41884432 1137.07837488 2.00638663 74.999822838736 74.999822838736 149.999645677471 -75.161636058657 -6.711598665518 -81.873234724175 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 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021433017 -1144.216624251836 -0.14735 -0.11175 -0.25910 -1.81426 -0.48163 -2.29589 -1.09652 -0.03021 -1.12674 2.57056 6.53385 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:-.0684,-3.3498,-1.3301;-2.5977,2.1176,1.8426;.3395,1.7332,-.9783;-.1315,-1.1846,2.9593;.1184,-.2319,3.0924;-.0986,4.5155,.8032;-.7109,3.8173,1.0811;.222,-1.6708,3.7112;.4893,4.0702,.1834;-1.6843,2.2595,1.5735;-1.5145,1.6275,.8376;1.1645,2.2179,-1.1948;1.6494,1.5894,-1.7618;-.9341,.6481,-.4289;-.374,-.1027,-.1273;-1.5118,.2768,-1.1365;.6876,-1.4163,.3969;1.6319,-1.1587,.2961;.4977,-1.442,1.359;2.4134,1.7969,1.1727;1.9517,2.024,.3286;3.0166,2.5287,1.338;-2.7205,-2.6643,-.5476;-3.5242,-3.1926,-.5256;-2.6749,-2.2086,.324;-2.662,-1.3026,1.8208;-2.7305,-.3928,1.5085;-1.7956,-1.3293,2.2715;-2.3754,-.5868,-2.3743;-2.6077,-1.3431,-1.8006;-1.57,-.8819,-2.8349;3.2555,-.6134,-.0601;3.0564,-.3987,-.9913;3.1461,.2346,.4058;2.3209,.0745,-2.6023;2.876,.1675,-3.3825;1.5718,-.5028,-2.8721;.1804,-1.4953,-3.2653;.1219,-2.2329,-2.6061;.2675,-1.9233,-4.1232;.4449,1.4025,3.1372;1.165,1.5468,2.4923;-1.0236,-3.301,-1.1542;-.3484,1.7505,2.6843;.3,-2.7571,-.6389; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1475.2877142713 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 3.094e-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:-.0684,-3.3498,-1.3301;-2.5977,2.1176,1.8426;.3395,1.7332,-.9783;-.1315,-1.1846,2.9593;.1184,-.2319,3.0924;-.0986,4.5155,.8032;-.7109,3.8173,1.0811;.222,-1.6708,3.7112;.4893,4.0702,.1834;-1.6843,2.2595,1.5735;-1.5145,1.6275,.8376;1.1645,2.2179,-1.1948;1.6494,1.5894,-1.7618;-.9341,.6481,-.4289;-.374,-.1027,-.1273;-1.5118,.2768,-1.1365;.6876,-1.4163,.3969;1.6319,-1.1587,.2961;.4977,-1.442,1.359;2.4134,1.7969,1.1727;1.9517,2.024,.3286;3.0166,2.5287,1.338;-2.7205,-2.6643,-.5476;-3.5242,-3.1926,-.5256;-2.6749,-2.2086,.324;-2.662,-1.3026,1.8208;-2.7305,-.3928,1.5085;-1.7956,-1.3293,2.2715;-2.3754,-.5868,-2.3743;-2.6077,-1.3431,-1.8006;-1.57,-.8819,-2.8349;3.2555,-.6134,-.0601;3.0564,-.3987,-.9913;3.1461,.2346,.4058;2.3209,.0745,-2.6023;2.876,.1675,-3.3825;1.5718,-.5028,-2.8721;.1804,-1.4953,-3.2653;.1219,-2.2329,-2.6061;.2675,-1.9233,-4.1232;.4449,1.4025,3.1372;1.165,1.5468,2.4923;-1.0236,-3.301,-1.1542;-.3484,1.7505,2.6843;.3,-2.7571,-.6389; 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 1723.0371 GEPOL Surface-area 1333.2191 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34062919 1475.28771427 -2619.62834347 -4519.81028500 1900.18194153 -0.10679572 -2281.41145813 1137.07082893 2.00639345 74.999826299510 74.999826299510 149.999652599020 -75.160655967906 -6.711712952405 -81.872368920312 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 -0.9409 0.4706 0.4584 -0.9037 0.4718 -0.9492 0.4447 0.4713 0.4389 -0.9043 0.4810 -0.9428 0.4550 -0.9391 0.4624 0.4611 -0.9375 0.4574 0.4696 -0.8987 0.4669 0.4668 -0.8990 0.4675 0.4677 -0.9115 0.4534 0.4654 -0.9363 0.4539 0.4498 -0.9361 0.4559 0.4502 -0.8967 0.4691 0.4721 -0.8977 0.4668 0.4688 -0.9443 0.4546 0.4518 0.4549 0.4600 1.6092 0.7648 0.8128 1.6847 0.8039 1.5216 0.8237 0.7637 0.8068 1.6797 0.7896 1.6129 0.8150 1.6504 0.8132 0.8192 1.6500 0.8210 0.8026 1.6845 0.8091 0.7669 1.6806 0.7662 0.8068 1.6341 0.7898 0.8063 1.6111 0.8175 0.8186 1.6104 0.8135 0.8187 1.6870 0.7649 0.8006 1.6888 0.8091 0.7650 1.6026 0.8166 0.8146 0.8171 0.8108 1.6092 0.7648 0.8128 1.6847 0.8039 1.5216 0.8237 0.7637 0.8068 1.6797 0.7896 1.6129 0.8150 1.6504 0.8132 0.8192 1.6500 0.8210 0.8026 1.6845 0.8091 0.7669 1.6806 0.7662 0.8068 1.6341 0.7898 0.8063 1.6111 0.8175 0.8186 1.6104 0.8135 0.8187 1.6870 0.7649 0.8006 1.6888 0.8091 0.7650 1.6026 0.8166 0.8146 0.8171 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 0.1813 0.7103 0.6723 0.7599 0.6705 0.1408 0.6148 0.7605 0.1450 0.1252 0.1847 0.7221 0.7749 0.1029 0.6356 0.1328 0.1443 0.6934 0.1691 0.1176 0.6495 0.6412 0.1538 0.1763 0.6431 0.6519 0.1403 0.1747 0.6308 0.7658 0.1177 0.1280 0.7647 0.6480 0.1275 0.1038 0.1550 0.7629 0.6797 0.6877 0.7030 0.1148 0.6925 0.7006 0.1200 0.7630 0.6501 0.1466 0.6239 0.7639 0.6883 0.6828 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 6 9 9 10 9 43 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021444387 -1144.216655699206 -0.12288 -0.11221 -0.23509 -1.82274 -0.48354 -2.30627 -1.07988 -0.01875 -1.09864 2.56538 6.52068 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:-.0708,-3.348,-1.3301;-2.5968,2.112,1.8435;.3411,1.7328,-.979;-.1301,-1.1846,2.9583;.1137,-.2307,3.0948;-.0991,4.5112,.8023;-.7124,3.8138,1.0803;.2225,-1.6702,3.7107;.4874,4.0657,.1832;-1.6841,2.2555,1.5738;-1.5147,1.6251,.8362;1.1655,2.2186,-1.1957;1.6509,1.5904,-1.7627;-.9327,.6475,-.4295;-.3716,-.1028,-.1281;-1.5096,.2759,-1.1376;.6877,-1.4156,.3963;1.6319,-1.1576,.2959;.498,-1.4422,1.3585;2.4144,1.7992,1.1721;1.9526,2.0264,.328;3.0183,2.5303,1.337;-2.7224,-2.6619,-.5468;-3.5264,-3.1896,-.5251;-2.6771,-2.2058,.3248;-2.6625,-1.3038,1.8224;-2.7332,-.3944,1.5124;-1.7953,-1.3303,2.2719;-2.3747,-.5863,-2.3746;-2.6076,-1.342,-1.8002;-1.5697,-.8823,-2.8354;3.2548,-.6105,-.0575;3.0568,-.3965,-.9891;3.1438,.2377,.4079;2.3217,.0746,-2.6026;2.8772,.1663,-3.3826;1.5728,-.503,-2.8721;.1812,-1.496,-3.2663;.1206,-2.2332,-2.6069;.2685,-1.9245,-4.124;.4474,1.4022,3.1366;1.1667,1.5469,2.4909;-1.026,-3.299,-1.1544;-.3467,1.7499,2.6845;.2977,-2.7553,-.6389; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1475.4693878721 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 3.091e-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 0.022 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.0708,-3.348,-1.3301;-2.5968,2.112,1.8435;.3411,1.7328,-.979;-.1301,-1.1846,2.9583;.1137,-.2307,3.0948;-.0991,4.5112,.8023;-.7124,3.8138,1.0803;.2225,-1.6702,3.7107;.4874,4.0657,.1832;-1.6841,2.2555,1.5738;-1.5147,1.6251,.8362;1.1655,2.2186,-1.1957;1.6509,1.5904,-1.7627;-.9327,.6475,-.4295;-.3716,-.1028,-.1281;-1.5096,.2759,-1.1376;.6877,-1.4156,.3963;1.6319,-1.1576,.2959;.498,-1.4422,1.3585;2.4144,1.7992,1.1721;1.9526,2.0264,.328;3.0183,2.5303,1.337;-2.7224,-2.6619,-.5468;-3.5264,-3.1896,-.5251;-2.6771,-2.2058,.3248;-2.6625,-1.3038,1.8224;-2.7332,-.3944,1.5124;-1.7953,-1.3303,2.2719;-2.3747,-.5863,-2.3746;-2.6076,-1.342,-1.8002;-1.5697,-.8823,-2.8354;3.2548,-.6105,-.0575;3.0568,-.3965,-.9891;3.1438,.2377,.4079;2.3217,.0746,-2.6026;2.8772,.1663,-3.3826;1.5728,-.503,-2.8721;.1812,-1.496,-3.2663;.1206,-2.2332,-2.6069;.2685,-1.9245,-4.124;.4474,1.4022,3.1366;1.1667,1.5469,2.4909;-1.026,-3.299,-1.1544;-.3467,1.7499,2.6845;.2977,-2.7553,-.6389; 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 3213 GEPOL Volume 1722.9053 GEPOL Surface-area 1332.9613 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34069671 1475.46938787 -2619.81008458 -4520.17314073 1900.36305615 -0.10674699 -2281.41393799 1137.07324128 2.00639137 74.999828802399 74.999828802399 149.999657604798 -75.161069761764 -6.711820846423 -81.872890608187 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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1.6111 0.8174 0.8186 1.6104 0.8135 0.8187 1.6869 0.7649 0.8007 1.6886 0.8091 0.7651 1.6026 0.8166 0.8145 0.8170 0.8107 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 0.1814 0.7103 0.6722 0.7599 0.6704 0.1409 0.6149 0.7605 0.1451 0.1252 0.1846 0.7221 0.7749 0.1029 0.6354 0.1328 0.1445 0.6934 0.1691 0.1175 0.6492 0.6412 0.1540 0.1764 0.6429 0.6517 0.1404 0.1748 0.6306 0.7657 0.1181 0.1280 0.7647 0.6478 0.1276 0.1038 0.1551 0.7629 0.6797 0.6876 0.7030 0.1148 0.6928 0.7002 0.1198 0.7631 0.6502 0.1466 0.6238 0.7640 0.6883 0.6828 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 6 9 9 10 9 43 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021449405 -1144.216686856447 -0.13228 -0.11154 -0.24382 -1.82358 -0.48307 -2.30665 -1.07595 -0.01634 -1.09228 2.56382 6.51670 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:-.0747,-3.3458,-1.33;-2.5967,2.1046,1.8433;.3425,1.733,-.9797;-.1312,-1.1835,2.9578;.1157,-.2302,3.0931;-.1022,4.5049,.8003;-.7151,3.8078,1.0794;.2217,-1.6698,3.7091;.4848,4.0593,.1845;-1.684,2.2475,1.5746;-1.5149,1.6195,.8344;1.1669,2.2187,-1.1971;1.652,1.5903,-1.764;-.9301,.6462,-.4307;-.3692,-.1043,-.1287;-1.5081,.2745,-1.1378;.6882,-1.4159,.3965;1.6323,-1.1567,.2969;.4977,-1.4419,1.3586;2.4166,1.8031,1.1708;1.9555,2.0295,.326;3.0202,2.5341,1.336;-2.7252,-2.6561,-.546;-3.529,-3.1839,-.5242;-2.6787,-2.2017,.3266;-2.6639,-1.3047,1.8251;-2.7337,-.3972,1.5145;-1.7981,-1.3311,2.2776;-2.3738,-.585,-2.3764;-2.6075,-1.3402,-1.8013;-1.5692,-.8818,-2.8374;3.2532,-.6066,-.0535;3.0564,-.3938,-.9854;3.1425,.2424,.411;2.3235,.0734,-2.6027;2.8789,.1661,-3.3826;1.5741,-.5031,-2.8729;.182,-1.4968,-3.2673;.1203,-2.2337,-2.6076;.2691,-1.9256,-4.1248;.4511,1.4021,3.136;1.1697,1.5494,2.4901;-1.03,-3.2958,-1.1545;-.3441,1.7482,2.6848;.2944,-2.7535,-.6388; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1475.7323493746 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 3.087e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.0747,-3.3458,-1.33;-2.5967,2.1046,1.8433;.3425,1.733,-.9797;-.1312,-1.1835,2.9578;.1157,-.2302,3.0931;-.1022,4.5049,.8003;-.7151,3.8078,1.0794;.2217,-1.6698,3.7091;.4848,4.0593,.1845;-1.684,2.2475,1.5746;-1.5149,1.6195,.8344;1.1669,2.2187,-1.1971;1.652,1.5903,-1.764;-.9301,.6462,-.4307;-.3692,-.1043,-.1287;-1.5081,.2745,-1.1378;.6882,-1.4159,.3965;1.6323,-1.1567,.2969;.4977,-1.4419,1.3586;2.4166,1.8031,1.1708;1.9555,2.0295,.326;3.0202,2.5341,1.336;-2.7252,-2.6561,-.546;-3.529,-3.1839,-.5242;-2.6787,-2.2017,.3266;-2.6639,-1.3047,1.8251;-2.7337,-.3972,1.5145;-1.7981,-1.3311,2.2776;-2.3738,-.585,-2.3764;-2.6075,-1.3402,-1.8013;-1.5692,-.8818,-2.8374;3.2532,-.6066,-.0535;3.0564,-.3938,-.9854;3.1425,.2424,.411;2.3235,.0734,-2.6027;2.8789,.1661,-3.3826;1.5741,-.5031,-2.8729;.182,-1.4968,-3.2673;.1203,-2.2337,-2.6076;.2691,-1.9256,-4.1248;.4511,1.4021,3.136;1.1697,1.5494,2.4901;-1.03,-3.2958,-1.1545;-.3441,1.7482,2.6848;.2944,-2.7535,-.6388; 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 3212 GEPOL Volume 1722.5664 GEPOL Surface-area 1332.4384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34075041 1475.73234937 -2620.07309979 -4520.69966030 1900.62656051 -0.10666204 -2281.42319139 1137.08244097 2.00638327 74.999830015495 74.999830015495 149.999660030990 -75.162406859366 -6.712019161811 -81.874426021178 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 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021456005 -1144.216692649649 -0.13287 -0.10716 -0.24003 -1.82158 -0.48202 -2.30360 -1.07251 -0.01296 -1.08547 2.55782 6.50145 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:-.0747,-3.3458,-1.33;-2.5967,2.1046,1.8433;.3425,1.733,-.9797;-.1312,-1.1835,2.9578;.1157,-.2302,3.0931;-.1022,4.5049,.8003;-.7151,3.8078,1.0794;.2217,-1.6698,3.7091;.4848,4.0593,.1845;-1.684,2.2475,1.5746;-1.5149,1.6195,.8344;1.1669,2.2187,-1.1971;1.652,1.5903,-1.764;-.9301,.6462,-.4307;-.3692,-.1043,-.1287;-1.5081,.2745,-1.1378;.6882,-1.4159,.3965;1.6323,-1.1567,.2969;.4977,-1.4419,1.3586;2.4166,1.8031,1.1708;1.9555,2.0295,.326;3.0202,2.5341,1.336;-2.7252,-2.6561,-.546;-3.529,-3.1839,-.5242;-2.6787,-2.2017,.3266;-2.6639,-1.3047,1.8251;-2.7337,-.3972,1.5145;-1.7981,-1.3311,2.2776;-2.3738,-.585,-2.3764;-2.6075,-1.3402,-1.8013;-1.5692,-.8818,-2.8374;3.2532,-.6066,-.0535;3.0564,-.3938,-.9854;3.1425,.2424,.411;2.3235,.0734,-2.6027;2.8789,.1661,-3.3826;1.5741,-.5031,-2.8729;.182,-1.4968,-3.2673;.1203,-2.2337,-2.6076;.2691,-1.9256,-4.1248;.4511,1.4021,3.136;1.1697,1.5494,2.4901;-1.03,-3.2958,-1.1545;-.3441,1.7482,2.6848;.2944,-2.7535,-.6388; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1475.7323493746 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 3.087e-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:-.0747,-3.3458,-1.33;-2.5967,2.1046,1.8433;.3425,1.733,-.9797;-.1312,-1.1835,2.9578;.1157,-.2302,3.0931;-.1022,4.5049,.8003;-.7151,3.8078,1.0794;.2217,-1.6698,3.7091;.4848,4.0593,.1845;-1.684,2.2475,1.5746;-1.5149,1.6195,.8344;1.1669,2.2187,-1.1971;1.652,1.5903,-1.764;-.9301,.6462,-.4307;-.3692,-.1043,-.1287;-1.5081,.2745,-1.1378;.6882,-1.4159,.3965;1.6323,-1.1567,.2969;.4977,-1.4419,1.3586;2.4166,1.8031,1.1708;1.9555,2.0295,.326;3.0202,2.5341,1.336;-2.7252,-2.6561,-.546;-3.529,-3.1839,-.5242;-2.6787,-2.2017,.3266;-2.6639,-1.3047,1.8251;-2.7337,-.3972,1.5145;-1.7981,-1.3311,2.2776;-2.3738,-.585,-2.3764;-2.6075,-1.3402,-1.8013;-1.5692,-.8818,-2.8374;3.2532,-.6066,-.0535;3.0564,-.3938,-.9854;3.1425,.2424,.411;2.3235,.0734,-2.6027;2.8789,.1661,-3.3826;1.5741,-.5031,-2.8729;.182,-1.4968,-3.2673;.1203,-2.2337,-2.6076;.2691,-1.9256,-4.1248;.4511,1.4021,3.136;1.1697,1.5494,2.4901;-1.03,-3.2958,-1.1545;-.3441,1.7482,2.6848;.2944,-2.7535,-.6388; 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 3212 GEPOL Volume 1722.5664 GEPOL Surface-area 1332.4384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34072046 1475.73234937 -2620.07306984 -4520.69802757 1900.62495773 -0.10666366 -2281.42119519 1137.08047473 2.00638499 74.999830015027 74.999830015027 149.999660030055 -75.162352948050 -6.712017607806 -81.874370555856 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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