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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5795,.5452,-2.5285;.5919,3.3294,3.6973;1.3382,-1.1148,-2.7616;1.9662,.1542,.2842;2.3607,-.7257,.1343;-1.4272,1.72,1.9821;-.8461,1.9917,2.7306;1.0174,-.0562,.4494;-1.1313,.8218,1.748;.3992,2.404,3.8661;1.1661,1.9138,3.4925;1.2506,-2.1019,-2.7592;1.6492,-2.4105,-3.5787;2.5241,1.0138,2.8594;2.3542,.7236,1.9383;2.5445,.1994,3.3711;-.883,1.7529,-2.2671;-.6487,2.2768,-1.4624;-1.2788,2.3747,-2.8885;2.5409,-2.5294,-.3801;2.1605,-2.4482,-1.2814;3.4055,-2.9327,-.4994;-.5646,-.6587,.8449;-1.1753,-.5736,.0786;-.401,-1.6237,.9357;-.1317,3.0238,-.028;.776,2.7056,.068;-.6222,2.5761,.704;-3.9159,1.2897,.5629;-3.1668,1.5413,1.1289;-4.4647,.7335,1.1276;-.0262,-3.3612,.6759;.905,-3.2322,.438;-.4921,-3.3476,-.1844;-1.2418,-2.9856,-1.8203;-.4105,-2.687,-2.2346;-1.721,-2.1657,-1.626;-2.3888,-.2769,-1.1768;-1.9025,.4298,-1.6484;1.7956,.5234,-1.5783;-3.0177,.1998,-.5971;.7056,.9772,-2.5645; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.1738045892 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 3.175e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5795,.5452,-2.5285;.5919,3.3294,3.6973;1.3382,-1.1148,-2.7616;1.9662,.1542,.2842;2.3607,-.7257,.1343;-1.4272,1.72,1.9821;-.8461,1.9917,2.7306;1.0174,-.0562,.4494;-1.1313,.8218,1.748;.3992,2.404,3.8661;1.1661,1.9138,3.4925;1.2506,-2.1019,-2.7592;1.6492,-2.4105,-3.5787;2.5241,1.0138,2.8594;2.3542,.7236,1.9383;2.5445,.1994,3.3711;-.883,1.7529,-2.2671;-.6487,2.2768,-1.4624;-1.2788,2.3747,-2.8885;2.5409,-2.5294,-.3801;2.1605,-2.4482,-1.2814;3.4055,-2.9327,-.4994;-.5646,-.6587,.8449;-1.1753,-.5736,.0786;-.401,-1.6237,.9357;-.1317,3.0238,-.028;.776,2.7056,.068;-.6222,2.5761,.704;-3.9159,1.2897,.5629;-3.1668,1.5413,1.1289;-4.4647,.7335,1.1276;-.0262,-3.3612,.6759;.905,-3.2322,.438;-.4921,-3.3476,-.1844;-1.2418,-2.9856,-1.8203;-.4105,-2.687,-2.2346;-1.721,-2.1657,-1.626;-2.3888,-.2769,-1.1768;-1.9025,.4298,-1.6484;1.7956,.5234,-1.5783;-3.0177,.1998,-.5971;.7056,.9772,-2.5645; 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 3011 GEPOL Volume 1620.5271 GEPOL Surface-area 1254.0879 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04659144 1284.17380459 -2352.22039603 -4032.89895810 1680.67856206 -0.09634558 -2129.28874474 1061.24215329 2.00641177 70.000072573138 70.000072573138 140.000145146276 -70.144666005203 -6.260767614067 -76.405433619271 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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23.9397 24.3536 24.5921 24.8500 25.0798 25.2476 25.4218 25.4749 25.6369 25.8125 26.2042 26.3071 26.6018 26.8670 26.9432 27.0443 27.1630 27.4006 27.4360 27.6442 27.9112 28.1952 28.4942 28.9306 29.1290 29.2690 29.4832 29.8816 29.9670 30.1720 30.5574 30.7277 30.9082 31.0752 31.2458 31.5013 31.8204 31.9034 32.2514 32.3451 32.5163 32.7844 32.9728 33.4877 33.6154 33.9052 34.1955 34.5469 34.9226 35.0516 36.1087 36.2051 36.3744 37.3765 38.1189 38.6705 38.9039 39.1382 39.6374 40.0272 41.3004 46.1201 47.2158 47.5177 47.6277 48.0865 48.1125 48.1621 48.2490 48.2773 48.3006 48.3405 48.4230 48.4538 48.4691 48.4999 48.5121 48.5602 48.6313 48.6637 48.6884 48.6996 48.7329 48.8076 48.8182 48.8507 48.8802 48.9577 48.9989 49.0359 49.0647 49.2303 49.2826 49.3371 49.4025 49.5894 49.8548 50.0785 50.3461 50.7483 51.6125 51.8639 52.1477 52.7698 52.8398 53.0192 53.1864 53.5250 53.7167 53.9647 54.2255 54.8668 54.9824 55.1424 55.3788 56.3085 56.5495 67.1537 67.9134 68.1923 68.3003 68.8985 68.9602 69.2229 69.3457 69.6711 70.0546 70.1528 70.8198 70.9889 71.8177 73.1747 73.6385 73.9520 74.3124 74.3823 74.5143 74.7569 75.0024 75.0863 75.2171 75.2892 75.3292 75.6575 75.9316 686.7596 688.3916 688.6732 690.2843 692.0126 692.5781 693.4455 694.0921 694.5554 695.3938 695.6442 696.2585 696.5318 697.0934 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.940730 0.458958 0.470977 -0.924641 0.456857 -0.939773 0.466037 0.463343 0.462096 -0.915450 0.459850 -0.898602 0.470071 -0.912811 0.461509 0.459481 -0.897971 0.472371 0.471290 -0.899116 0.466150 0.467257 -0.939910 0.458772 0.457039 -0.915503 0.456229 0.459267 -0.898321 0.461250 0.463101 -0.935006 0.447720 0.445946 -0.931801 0.455112 0.451157 -0.935867 0.460788 0.449234 0.455085 0.458552 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 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 H H 8.9407 0.5410 0.5290 8.9246 0.5431 8.9398 0.5340 0.5367 0.5379 8.9155 0.5401 8.8986 0.5299 8.9128 0.5385 0.5405 8.8980 0.5276 0.5287 8.8991 0.5338 0.5327 8.9399 0.5412 0.5430 8.9155 0.5438 0.5407 8.8983 0.5387 0.5369 8.9350 0.5523 0.5541 8.9318 0.5449 0.5488 8.9359 0.5392 0.5508 0.5449 0.5414 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9407 0.4590 0.4710 -0.9246 0.4569 -0.9398 0.4660 0.4633 0.4621 -0.9155 0.4599 -0.8986 0.4701 -0.9128 0.4615 0.4595 -0.8980 0.4724 0.4713 -0.8991 0.4662 0.4673 -0.9399 0.4588 0.4570 -0.9155 0.4562 0.4593 -0.8983 0.4613 0.4631 -0.9350 0.4477 0.4459 -0.9318 0.4551 0.4512 -0.9359 0.4608 0.4492 0.4551 0.4586 1.6048 0.7735 0.8042 1.6643 0.8120 1.6398 0.8115 0.8103 0.8040 1.6270 0.8154 1.6882 0.7640 1.6286 0.8125 0.7729 1.6935 0.8015 0.7633 1.6749 0.8046 0.7674 1.6389 0.8159 0.8211 1.6279 0.7808 0.8179 1.6438 0.8027 0.7702 1.6053 0.8182 0.8283 1.6064 0.8146 0.8099 1.6337 0.8099 0.8196 0.8182 0.8142 1.6048 0.7735 0.8042 1.6643 0.8120 1.6398 0.8115 0.8103 0.8040 1.6270 0.8154 1.6882 0.7640 1.6286 0.8125 0.7729 1.6935 0.8015 0.7633 1.6749 0.8046 0.7674 1.6389 0.8159 0.8211 1.6279 0.7808 0.8179 1.6438 0.8027 0.7702 1.6053 0.8182 0.8283 1.6064 0.8146 0.8099 1.6337 0.8099 0.8196 0.8182 0.8142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 0.6973 0.6824 0.7745 0.6236 0.6896 0.6485 0.1417 0.1206 0.1207 0.6459 0.6809 0.1659 0.1620 0.1543 0.1174 0.6597 0.1544 0.7623 0.1433 0.1203 0.6695 0.7740 0.6263 0.7608 0.1346 0.1320 0.1703 0.6555 0.7654 0.1010 0.6500 0.6571 0.1572 0.1607 0.7697 0.6508 0.7071 0.7722 0.1398 0.7168 0.6845 0.1438 0.6931 0.7293 0.6740 0.6759 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018792806 -1067.932198214357 1.77206 0.12625 1.89831 0.01658 0.24245 0.25903 -0.91093 -0.16470 -1.07563 2.19720 5.58483 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5822,.5436,-2.5267;.5926,3.328,3.6901;1.34,-1.1114,-2.759;1.9631,.1534,.2865;2.3592,-.7265,.1383;-1.422,1.718,1.9794;-.8414,1.9895,2.7286;1.0144,-.0586,.4508;-1.128,.8178,1.7481;.3986,2.4019,3.8625;1.1698,1.9126,3.4967;1.2493,-2.0981,-2.7556;1.6506,-2.4074,-3.5737;2.5259,1.0148,2.8575;2.3527,.7229,1.9381;2.5441,.2007,3.3696;-.8849,1.7475,-2.2674;-.652,2.2709,-1.4604;-1.2728,2.3714,-2.8894;2.5406,-2.5275,-.3767;2.1598,-2.4498,-1.278;3.4024,-2.9387,-.4941;-.5648,-.6559,.8442;-1.1781,-.571,.0806;-.407,-1.6209,.9384;-.1366,3.0262,-.0328;.7694,2.7132,.0631;-.6254,2.5743,.6948;-3.9122,1.2875,.5695;-3.1663,1.542,1.1361;-4.4536,.723,1.13;-.0282,-3.3557,.6747;.904,-3.2353,.4334;-.4937,-3.3447,-.1864;-1.2414,-2.9828,-1.8243;-.4122,-2.6836,-2.2419;-1.7176,-2.1632,-1.6282;-2.3903,-.2761,-1.1779;-1.9062,.4314,-1.6504;1.795,.523,-1.5758;-3.0163,.2016,-.596;.71,.9821,-2.5633; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.8690108177 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 3.163e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5822,.5436,-2.5267;.5926,3.328,3.6901;1.34,-1.1114,-2.759;1.9631,.1534,.2865;2.3592,-.7265,.1383;-1.422,1.718,1.9794;-.8414,1.9895,2.7286;1.0144,-.0586,.4508;-1.128,.8178,1.7481;.3986,2.4019,3.8625;1.1698,1.9126,3.4967;1.2493,-2.0981,-2.7556;1.6506,-2.4074,-3.5737;2.5259,1.0148,2.8575;2.3527,.7229,1.9381;2.5441,.2007,3.3696;-.8849,1.7475,-2.2674;-.652,2.2709,-1.4604;-1.2728,2.3714,-2.8894;2.5406,-2.5275,-.3767;2.1598,-2.4498,-1.278;3.4024,-2.9387,-.4941;-.5648,-.6559,.8442;-1.1781,-.571,.0806;-.407,-1.6209,.9384;-.1366,3.0262,-.0328;.7694,2.7132,.0631;-.6254,2.5743,.6948;-3.9122,1.2875,.5695;-3.1663,1.542,1.1361;-4.4536,.723,1.13;-.0282,-3.3557,.6747;.904,-3.2353,.4334;-.4937,-3.3447,-.1864;-1.2414,-2.9828,-1.8243;-.4122,-2.6836,-2.2419;-1.7176,-2.1632,-1.6282;-2.3903,-.2761,-1.1779;-1.9062,.4314,-1.6504;1.795,.523,-1.5758;-3.0163,.2016,-.596;.71,.9821,-2.5633; 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 3008 GEPOL Volume 1619.4726 GEPOL Surface-area 1253.0264 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04685765 1284.86901082 -2352.91586847 -4034.29872903 1681.38286056 -0.09606934 -2129.30678235 1061.25992470 2.00639517 70.000067516855 70.000067516855 140.000135033711 -70.147092376850 -6.261250281830 -76.408342658680 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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69.6937 70.1016 70.1554 70.8736 71.0527 71.8469 73.2484 73.6005 73.9725 74.3104 74.3696 74.5873 74.7691 75.0464 75.1746 75.2185 75.3226 75.3437 75.6920 76.0083 686.7699 688.4111 688.6944 690.3125 692.0222 692.5895 693.4323 694.1238 694.5732 695.4055 695.6778 696.2805 696.5681 697.1225 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.940565 0.459033 0.471102 -0.925127 0.456911 -0.940661 0.465942 0.463636 0.462045 -0.915242 0.459970 -0.898881 0.469848 -0.912894 0.461513 0.459371 -0.897991 0.472500 0.471227 -0.898936 0.466176 0.467335 -0.939455 0.458846 0.457494 -0.915064 0.456326 0.459448 -0.898143 0.461135 0.462968 -0.934983 0.447560 0.445857 -0.931825 0.455104 0.451025 -0.936242 0.460903 0.449343 0.454934 0.458454 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 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 H H 8.9406 0.5410 0.5289 8.9251 0.5431 8.9407 0.5341 0.5364 0.5380 8.9152 0.5400 8.8989 0.5302 8.9129 0.5385 0.5406 8.8980 0.5275 0.5288 8.8989 0.5338 0.5327 8.9395 0.5412 0.5425 8.9151 0.5437 0.5406 8.8981 0.5389 0.5370 8.9350 0.5524 0.5541 8.9318 0.5449 0.5490 8.9362 0.5391 0.5507 0.5451 0.5415 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9406 0.4590 0.4711 -0.9251 0.4569 -0.9407 0.4659 0.4636 0.4620 -0.9152 0.4600 -0.8989 0.4698 -0.9129 0.4615 0.4594 -0.8980 0.4725 0.4712 -0.8989 0.4662 0.4673 -0.9395 0.4588 0.4575 -0.9151 0.4563 0.4594 -0.8981 0.4611 0.4630 -0.9350 0.4476 0.4459 -0.9318 0.4551 0.4510 -0.9362 0.4609 0.4493 0.4549 0.4585 1.6052 0.7734 0.8041 1.6639 0.8120 1.6387 0.8116 0.8100 0.8041 1.6276 0.8153 1.6880 0.7642 1.6285 0.8127 0.7729 1.6938 0.8013 0.7633 1.6753 0.8045 0.7673 1.6401 0.8159 0.8207 1.6287 0.7806 0.8180 1.6440 0.8030 0.7702 1.6053 0.8184 0.8282 1.6063 0.8146 0.8101 1.6333 0.8098 0.8195 0.8183 0.8141 1.6052 0.7734 0.8041 1.6639 0.8120 1.6387 0.8116 0.8100 0.8041 1.6276 0.8153 1.6880 0.7642 1.6285 0.8127 0.7729 1.6938 0.8013 0.7633 1.6753 0.8045 0.7673 1.6401 0.8159 0.8207 1.6287 0.7806 0.8180 1.6440 0.8030 0.7702 1.6053 0.8184 0.8282 1.6063 0.8146 0.8101 1.6333 0.8098 0.8195 0.8183 0.8141 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1785 0.6971 0.6822 0.7745 0.6228 0.6895 0.6477 0.1421 0.1208 0.1207 0.6454 0.6801 0.1658 0.1627 0.1548 0.1183 0.6596 0.1545 0.7625 0.1433 0.1206 0.6693 0.7741 0.6254 0.7609 0.1352 0.1322 0.1710 0.6556 0.7653 0.1013 0.6499 0.6569 0.1574 0.1605 0.7698 0.6510 0.7071 0.7723 0.1398 0.7167 0.6847 0.1436 0.6930 0.7295 0.6734 0.6760 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018807804 -1067.932332534602 1.77639 0.13243 1.90881 -0.00052 0.24328 0.24276 -0.90404 -0.16188 -1.06592 2.19970 5.59120 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5865,.5442,-2.5231;.5957,3.3247,3.6779;1.3423,-1.1054,-2.753;1.9577,.1517,.2913;2.3548,-.7282,.1438;-1.4158,1.7139,1.9781;-.8325,1.986,2.7256;1.0087,-.0616,.4549;-1.1216,.8132,1.7459;.4,2.3995,3.859;1.1703,1.9083,3.4938;1.2494,-2.0923,-2.7502;1.6541,-2.4008,-3.567;2.5299,1.0164,2.8563;2.3519,.7233,1.9382;2.5453,.2022,3.3683;-.8868,1.739,-2.2678;-.6535,2.2648,-1.4611;-1.2645,2.3644,-2.8935;2.5382,-2.5282,-.3699;2.1611,-2.4464,-1.2723;3.3961,-2.949,-.4843;-.5672,-.6531,.8439;-1.179,-.5676,.0796;-.4108,-1.618,.938;-.1475,3.0283,-.042;.7608,2.7275,.0523;-.6286,2.5757,.688;-3.9077,1.2835,.5813;-3.1618,1.5397,1.1457;-4.437,.7048,1.1376;-.0354,-3.3528,.6712;.8979,-3.2316,.4322;-.4963,-3.3383,-.1927;-1.2417,-2.9786,-1.8334;-.4124,-2.6778,-2.2495;-1.7153,-2.1592,-1.6342;-2.3942,-.2749,-1.1787;-1.9097,.432,-1.6523;1.7949,.5232,-1.571;-3.0154,.206,-.5944;.7123,.9811,-2.5595; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1285.6209135872 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 3.142e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5865,.5442,-2.5231;.5957,3.3247,3.6779;1.3423,-1.1054,-2.753;1.9577,.1517,.2913;2.3548,-.7282,.1438;-1.4158,1.7139,1.9781;-.8325,1.986,2.7256;1.0087,-.0616,.4549;-1.1216,.8132,1.7459;.4,2.3995,3.859;1.1703,1.9083,3.4938;1.2494,-2.0923,-2.7502;1.6541,-2.4008,-3.567;2.5299,1.0164,2.8563;2.3519,.7233,1.9382;2.5453,.2022,3.3683;-.8868,1.739,-2.2678;-.6535,2.2648,-1.4611;-1.2645,2.3644,-2.8935;2.5382,-2.5282,-.3699;2.1611,-2.4464,-1.2723;3.3961,-2.949,-.4843;-.5672,-.6531,.8439;-1.179,-.5676,.0796;-.4108,-1.618,.938;-.1475,3.0283,-.042;.7608,2.7275,.0523;-.6286,2.5757,.688;-3.9077,1.2835,.5813;-3.1618,1.5397,1.1457;-4.437,.7048,1.1376;-.0354,-3.3528,.6712;.8979,-3.2316,.4322;-.4963,-3.3383,-.1927;-1.2417,-2.9786,-1.8334;-.4124,-2.6778,-2.2495;-1.7153,-2.1592,-1.6342;-2.3942,-.2749,-1.1787;-1.9097,.432,-1.6523;1.7949,.5232,-1.571;-3.0154,.206,-.5944;.7123,.9811,-2.5595; 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 3003 GEPOL Volume 1618.2391 GEPOL Surface-area 1251.6658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04714256 1285.62091359 -2353.66805615 -4035.76434595 1682.09628980 -0.09638359 -2129.31989943 1061.27275687 2.00638327 70.000068700483 70.000068700483 140.000137400966 -70.148518173097 -6.261738584506 -76.410256757603 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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40 41 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 H H 8.9403 0.5409 0.5288 8.9256 0.5431 8.9420 0.5342 0.5360 0.5377 8.9149 0.5400 8.8992 0.5304 8.9130 0.5384 0.5407 8.8983 0.5271 0.5288 8.8988 0.5338 0.5325 8.9390 0.5410 0.5420 8.9147 0.5432 0.5403 8.8983 0.5388 0.5371 8.9350 0.5525 0.5544 8.9320 0.5448 0.5491 8.9369 0.5389 0.5506 0.5453 0.5416 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9403 0.4591 0.4712 -0.9256 0.4569 -0.9420 0.4658 0.4640 0.4623 -0.9149 0.4600 -0.8992 0.4696 -0.9130 0.4616 0.4593 -0.8983 0.4729 0.4712 -0.8988 0.4662 0.4675 -0.9390 0.4590 0.4580 -0.9147 0.4568 0.4597 -0.8983 0.4612 0.4629 -0.9350 0.4475 0.4456 -0.9320 0.4552 0.4509 -0.9369 0.4611 0.4494 0.4547 0.4584 1.6060 0.7734 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0.1555 0.1194 0.6591 0.1549 0.7627 0.1432 0.1212 0.6688 0.7742 0.6238 0.7610 0.1360 0.1326 0.1721 0.6556 0.7652 0.1019 0.6497 0.6564 0.1576 0.1607 0.7697 0.6512 0.7067 0.7723 0.1401 0.7164 0.6849 0.1437 0.6926 0.7297 0.6726 0.6760 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018832471 -1067.932416592185 1.81235 0.14234 1.95468 0.00013 0.24655 0.24668 -0.91173 -0.15728 -1.06901 2.24152 5.69750 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5928,.5469,-2.5151;.5995,3.3207,3.6605;1.348,-1.0958,-2.7431;1.9499,.1506,.2987;2.3486,-.7291,.1533;-1.407,1.7086,1.9764;-.82,1.9801,2.7222;1,-.064,.4603;-1.1124,.8082,1.7402;.4038,2.397,3.8511;1.1773,1.9057,3.4919;1.252,-2.0834,-2.7423;1.6612,-2.3902,-3.5576;2.5359,1.0163,2.8552;2.3526,.7208,1.9386;2.5488,.2026,3.3682;-.8871,1.7269,-2.2702;-.66,2.2567,-1.4628;-1.2525,2.3525,-2.9031;2.5336,-2.5282,-.3585;2.1585,-2.4473,-1.2617;3.385,-2.9637,-.4686;-.5714,-.6497,.8414;-1.1827,-.5639,.0769;-.4188,-1.6151,.9375;-.1658,3.0329,-.0577;.7492,2.752,.0341;-.6351,2.5759,.6765;-3.9014,1.2761,.6007;-3.1521,1.5341,1.1599;-4.4108,.6743,1.152;-.0461,-3.3472,.6647;.8883,-3.2269,.4275;-.5028,-3.3313,-.2016;-1.2409,-2.9712,-1.8468;-.4103,-2.6675,-2.2589;-1.7147,-2.1525,-1.6458;-2.4009,-.2723,-1.1807;-1.9157,.4344,-1.6552;1.796,.5261,-1.5615;-3.015,.2111,-.5906;.7154,.9785,-2.5525; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1286.7224025947 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5928,.5469,-2.5151;.5995,3.3207,3.6605;1.348,-1.0958,-2.7431;1.9499,.1506,.2987;2.3486,-.7291,.1533;-1.407,1.7086,1.9764;-.82,1.9801,2.7222;1,-.064,.4603;-1.1124,.8082,1.7402;.4038,2.397,3.8511;1.1773,1.9057,3.4919;1.252,-2.0834,-2.7423;1.6612,-2.3902,-3.5576;2.5359,1.0163,2.8552;2.3526,.7208,1.9386;2.5488,.2026,3.3682;-.8871,1.7269,-2.2702;-.66,2.2567,-1.4628;-1.2525,2.3525,-2.9031;2.5336,-2.5282,-.3585;2.1585,-2.4473,-1.2617;3.385,-2.9637,-.4686;-.5714,-.6497,.8414;-1.1827,-.5639,.0769;-.4188,-1.6151,.9375;-.1658,3.0329,-.0577;.7492,2.752,.0341;-.6351,2.5759,.6765;-3.9014,1.2761,.6007;-3.1521,1.5341,1.1599;-4.4108,.6743,1.152;-.0461,-3.3472,.6647;.8883,-3.2269,.4275;-.5028,-3.3313,-.2016;-1.2409,-2.9712,-1.8468;-.4103,-2.6675,-2.2589;-1.7147,-2.1525,-1.6458;-2.4009,-.2723,-1.1807;-1.9157,.4344,-1.6552;1.796,.5261,-1.5615;-3.015,.2111,-.5906;.7154,.9785,-2.5525; 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 2999 GEPOL Volume 1616.4742 GEPOL Surface-area 1249.6172 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04758139 1286.72240259 -2354.76998398 -4037.94535834 1683.17537435 -0.09660167 -2129.32391928 1061.27633789 2.00638028 70.000074031236 70.000074031236 140.000148062472 -70.148793917959 -6.262385421406 -76.411179339365 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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41 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 H H 8.9403 0.5409 0.5287 8.9261 0.5430 8.9436 0.5341 0.5354 0.5373 8.9146 0.5398 8.8997 0.5306 8.9132 0.5382 0.5409 8.8987 0.5265 0.5289 8.8986 0.5337 0.5324 8.9387 0.5409 0.5413 8.9143 0.5425 0.5399 8.8988 0.5387 0.5372 8.9350 0.5527 0.5547 8.9323 0.5448 0.5492 8.9376 0.5386 0.5504 0.5457 0.5415 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9403 0.4591 0.4713 -0.9261 0.4570 -0.9436 0.4659 0.4646 0.4627 -0.9146 0.4602 -0.8997 0.4694 -0.9132 0.4618 0.4591 -0.8987 0.4735 0.4711 -0.8986 0.4663 0.4676 -0.9387 0.4591 0.4587 -0.9143 0.4575 0.4601 -0.8988 0.4613 0.4628 -0.9350 0.4473 0.4453 -0.9323 0.4552 0.4508 -0.9376 0.4614 0.4496 0.4543 0.4585 1.6066 0.7733 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0.1209 0.6583 0.1557 0.7629 0.1431 0.1220 0.6678 0.7744 0.6214 0.7610 0.1371 0.1334 0.1738 0.6555 0.7650 0.1029 0.6492 0.6554 0.1580 0.1612 0.7694 0.6509 0.7055 0.7724 0.1406 0.7157 0.6851 0.1437 0.6919 0.7300 0.6714 0.6759 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018865695 -1067.932502951681 1.85662 0.15693 2.01355 -0.01689 0.25115 0.23427 -0.91371 -0.15001 -1.06372 2.28927 5.81887 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5992,.5511,-2.5029;.6059,3.3175,3.6426;1.3561,-1.0859,-2.7312;1.9428,.1502,.3082;2.342,-.7292,.1641;-1.3977,1.7041,1.9735;-.8075,1.976,2.7174;.9915,-.0644,.466;-1.1027,.8042,1.7337;.4111,2.3958,3.842;1.1854,1.9026,3.4858;1.2571,-2.0743,-2.7342;1.67,-2.379,-3.5484;2.5436,1.0141,2.856;2.3543,.7172,1.9403;2.5552,.2012,3.3704;-.8873,1.714,-2.2752;-.6649,2.2513,-1.4703;-1.2425,2.3363,-2.9177;2.5247,-2.5319,-.3449;2.1582,-2.4429,-1.251;3.3705,-2.9796,-.4486;-.5772,-.6483,.8369;-1.1874,-.5611,.0714;-.4274,-1.6145,.9332;-.1884,3.0377,-.0752;.7352,2.7805,.0131;-.643,2.5758,.6662;-3.8936,1.265,.6243;-3.1385,1.5246,1.1764;-4.3816,.6412,1.1721;-.06,-3.3431,.6562;.8757,-3.2221,.4243;-.5118,-3.3244,-.2126;-1.2401,-2.9615,-1.8625;-.406,-2.6546,-2.2663;-1.7162,-2.1442,-1.6599;-2.409,-.2695,-1.1822;-1.9227,.436,-1.6584;1.7984,.5313,-1.5482;-3.0172,.2153,-.5869;.719,.9769,-2.5433; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1287.7870804815 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 3.089e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.5992,.5511,-2.5029;.6059,3.3175,3.6426;1.3561,-1.0859,-2.7312;1.9428,.1502,.3082;2.342,-.7292,.1641;-1.3977,1.7041,1.9735;-.8075,1.976,2.7174;.9915,-.0644,.466;-1.1027,.8042,1.7337;.4111,2.3958,3.842;1.1854,1.9026,3.4858;1.2571,-2.0743,-2.7342;1.67,-2.379,-3.5484;2.5436,1.0141,2.856;2.3543,.7172,1.9403;2.5552,.2012,3.3704;-.8873,1.714,-2.2752;-.6649,2.2513,-1.4703;-1.2425,2.3363,-2.9177;2.5247,-2.5319,-.3449;2.1582,-2.4429,-1.251;3.3705,-2.9796,-.4486;-.5772,-.6483,.8369;-1.1874,-.5611,.0714;-.4274,-1.6145,.9332;-.1884,3.0377,-.0752;.7352,2.7805,.0131;-.643,2.5758,.6662;-3.8936,1.265,.6243;-3.1385,1.5246,1.1764;-4.3816,.6412,1.1721;-.06,-3.3431,.6562;.8757,-3.2221,.4243;-.5118,-3.3244,-.2126;-1.2401,-2.9615,-1.8625;-.406,-2.6546,-2.2663;-1.7162,-2.1442,-1.6599;-2.409,-.2695,-1.1822;-1.9227,.436,-1.6584;1.7984,.5313,-1.5482;-3.0172,.2153,-.5869;.719,.9769,-2.5433; 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 3003 GEPOL Volume 1614.7945 GEPOL Surface-area 1247.5085 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04804932 1287.78708048 -2355.83512980 -4040.05543449 1684.22030469 -0.09690666 -2129.32014941 1061.27210008 2.00638474 70.000082043913 70.000082043913 140.000164087827 -70.148298894709 -6.263017727201 -76.411316621910 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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41 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 H H 8.9405 0.5409 0.5285 8.9262 0.5430 8.9448 0.5339 0.5348 0.5367 8.9145 0.5396 8.9002 0.5308 8.9136 0.5378 0.5410 8.8991 0.5259 0.5290 8.8985 0.5337 0.5322 8.9389 0.5409 0.5408 8.9142 0.5418 0.5395 8.8995 0.5385 0.5374 8.9352 0.5525 0.5549 8.9327 0.5447 0.5493 8.9382 0.5384 0.5501 0.5460 0.5413 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9405 0.4591 0.4715 -0.9262 0.4570 -0.9448 0.4661 0.4652 0.4633 -0.9145 0.4604 -0.9002 0.4692 -0.9136 0.4622 0.4590 -0.8991 0.4741 0.4710 -0.8985 0.4663 0.4678 -0.9389 0.4591 0.4592 -0.9142 0.4582 0.4605 -0.8995 0.4615 0.4626 -0.9352 0.4475 0.4451 -0.9327 0.4553 0.4507 -0.9382 0.4616 0.4499 0.4540 0.4587 1.6068 0.7732 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0.6573 0.1567 0.7630 0.1432 0.1229 0.6664 0.7744 0.6190 0.7611 0.1380 0.1344 0.1753 0.6553 0.7649 0.1043 0.6487 0.6540 0.1586 0.1621 0.7693 0.6500 0.7038 0.7725 0.1411 0.7145 0.6853 0.1438 0.6911 0.7301 0.6702 0.6755 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018896869 -1067.932576473999 1.91281 0.17160 2.08441 -0.01719 0.25630 0.23911 -0.92055 -0.14341 -1.06396 2.35243 5.97941 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6051,.5572,-2.49;.6133,3.3171,3.6292;1.3647,-1.0774,-2.7209;1.9384,.1519,.3168;2.3381,-.7272,.175;-1.3898,1.7028,1.9683;-.7985,1.9746,2.7118;.9861,-.0627,.4704;-1.096,.803,1.7267;.4197,2.3969,3.8332;1.1947,1.9016,3.4806;1.2649,-2.0662,-2.7278;1.6795,-2.3691,-3.5417;2.5501,1.0107,2.8583;2.3559,.7145,1.9427;2.5623,.1983,3.3734;-.886,1.7053,-2.2825;-.6737,2.2484,-1.4782;-1.2378,2.3218,-2.9329;2.5157,-2.5347,-.3327;2.1537,-2.4457,-1.2406;3.3564,-2.9923,-.4311;-.5831,-.6497,.8305;-1.1929,-.5609,.0645;-.4341,-1.6168,.9256;-.2058,3.0417,-.0892;.7227,2.7991,-.0029;-.6512,2.5767,.6573;-3.886,1.2512,.6462;-3.1252,1.5133,1.1913;-4.3601,.6181,1.1943;-.0722,-3.3413,.6478;.8645,-3.2193,.4211;-.521,-3.3207,-.2222;-1.2384,-2.9518,-1.8759;-.4004,-2.6422,-2.2704;-1.7189,-2.1364,-1.6731;-2.4162,-.2675,-1.1842;-1.9288,.4371,-1.6613;1.8012,.5371,-1.5345;-3.0196,.2163,-.5831;.7219,.9759,-2.5347; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1288.5811753997 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 3.076e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6051,.5572,-2.49;.6133,3.3171,3.6292;1.3647,-1.0774,-2.7209;1.9384,.1519,.3168;2.3381,-.7272,.175;-1.3898,1.7028,1.9683;-.7985,1.9746,2.7118;.9861,-.0627,.4704;-1.096,.803,1.7267;.4197,2.3969,3.8332;1.1947,1.9016,3.4806;1.2649,-2.0662,-2.7278;1.6795,-2.3691,-3.5417;2.5501,1.0107,2.8583;2.3559,.7145,1.9427;2.5623,.1983,3.3734;-.886,1.7053,-2.2825;-.6737,2.2484,-1.4782;-1.2378,2.3218,-2.9329;2.5157,-2.5347,-.3327;2.1537,-2.4457,-1.2406;3.3564,-2.9923,-.4311;-.5831,-.6497,.8305;-1.1929,-.5609,.0645;-.4341,-1.6168,.9256;-.2058,3.0417,-.0892;.7227,2.7991,-.0029;-.6512,2.5767,.6573;-3.886,1.2512,.6462;-3.1252,1.5133,1.1913;-4.3601,.6181,1.1943;-.0722,-3.3413,.6478;.8645,-3.2193,.4211;-.521,-3.3207,-.2222;-1.2384,-2.9518,-1.8759;-.4004,-2.6422,-2.2704;-1.7189,-2.1364,-1.6731;-2.4162,-.2675,-1.1842;-1.9288,.4371,-1.6613;1.8012,.5371,-1.5345;-3.0196,.2163,-.5831;.7219,.9759,-2.5347; 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 3006 GEPOL Volume 1613.6063 GEPOL Surface-area 1245.8245 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04842857 1288.58117540 -2356.62960397 -4041.63340953 1685.00380556 -0.09694997 -2129.31621372 1061.26778515 2.00638919 70.000082606762 70.000082606762 140.000165213524 -70.148193301217 -6.263517499059 -76.411710800276 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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69.8154 70.1458 70.2463 71.0462 71.5183 71.8526 73.3891 73.5623 74.0274 74.3576 74.5231 74.6263 74.7988 75.2473 75.2821 75.3617 75.4931 75.6182 75.8631 76.3354 686.8292 688.4745 688.7925 690.4444 692.1485 692.6969 693.4378 694.3727 694.6954 695.5501 695.8548 696.4611 696.7642 697.2669 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H -0.941110 0.459100 0.471542 -0.925784 0.457144 -0.945002 0.466387 0.465561 0.463871 -0.914786 0.460515 -0.900408 0.469163 -0.913944 0.462643 0.458987 -0.899295 0.474424 0.470993 -0.898496 0.466484 0.467788 -0.939615 0.459021 0.459434 -0.914370 0.458336 0.460931 -0.900083 0.461611 0.462375 -0.935405 0.447648 0.445130 -0.933110 0.455289 0.450657 -0.938463 0.461669 0.450265 0.454037 0.458866 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 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 H H 8.9411 0.5409 0.5285 8.9258 0.5429 8.9450 0.5336 0.5344 0.5361 8.9148 0.5395 8.9004 0.5308 8.9139 0.5374 0.5410 8.8993 0.5256 0.5290 8.8985 0.5335 0.5322 8.9396 0.5410 0.5406 8.9144 0.5417 0.5391 8.9001 0.5384 0.5376 8.9354 0.5524 0.5549 8.9331 0.5447 0.5493 8.9385 0.5383 0.5497 0.5460 0.5411 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9411 0.4591 0.4715 -0.9258 0.4571 -0.9450 0.4664 0.4656 0.4639 -0.9148 0.4605 -0.9004 0.4692 -0.9139 0.4626 0.4590 -0.8993 0.4744 0.4710 -0.8985 0.4665 0.4678 -0.9396 0.4590 0.4594 -0.9144 0.4583 0.4609 -0.9001 0.4616 0.4624 -0.9354 0.4476 0.4451 -0.9331 0.4553 0.4507 -0.9385 0.4617 0.4503 0.4540 0.4589 1.6065 0.7732 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0.1227 0.6563 0.1576 0.7630 0.1432 0.1234 0.6652 0.7744 0.6178 0.7611 0.1385 0.1353 0.1761 0.6551 0.7649 0.1056 0.6482 0.6528 0.1591 0.1633 0.7693 0.6491 0.7021 0.7726 0.1416 0.7133 0.6852 0.1439 0.6905 0.7299 0.6697 0.6750 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018918782 -1067.932637918503 1.93491 0.18152 2.11643 -0.02559 0.25826 0.23267 -0.91655 -0.13840 -1.05495 2.37620 6.03982 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6122,.566,-2.4723;.6244,3.3199,3.613;1.378,-1.068,-2.7087;1.9352,.1547,.3281;2.3352,-.7242,.1887;-1.3802,1.7033,1.9592;-.7889,1.9765,2.7023;.9817,-.0596,.4745;-1.087,.8035,1.7173;.4313,2.4012,3.8217;1.2073,1.9017,3.4757;1.2759,-2.0568,-2.7202;1.6921,-2.3585,-3.5335;2.5575,1.0057,2.8625;2.3586,.7102,1.9472;2.5715,.1943,3.3792;-.8867,1.6962,-2.2934;-.6806,2.2487,-1.4938;-1.2367,2.3035,-2.9537;2.5021,-2.5411,-.3174;2.152,-2.4428,-1.2293;3.3369,-3.0108,-.4072;-.5903,-.6535,.8204;-1.2009,-.5619,.0548;-.4435,-1.6218,.9137;-.2252,3.0461,-.1043;.7059,2.8146,-.0197;-.6634,2.5774,.6454;-3.8785,1.234,.676;-3.1102,1.4998,1.2107;-4.3336,.5872,1.225;-.088,-3.3406,.6364;.8509,-3.221,.4168;-.5323,-3.319,-.2356;-1.2364,-2.9384,-1.8923;-.3939,-2.6263,-2.2757;-1.7215,-2.1257,-1.6884;-2.4266,-.2647,-1.1858;-1.9385,.438,-1.6646;1.8044,.5454,-1.516;-3.0237,.2171,-.5767;.7266,.9785,-2.5241; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.3148461457 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 3.070e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6122,.566,-2.4723;.6244,3.3199,3.613;1.378,-1.068,-2.7087;1.9352,.1547,.3281;2.3352,-.7242,.1887;-1.3802,1.7033,1.9592;-.7889,1.9765,2.7023;.9817,-.0596,.4745;-1.087,.8035,1.7173;.4313,2.4012,3.8217;1.2073,1.9017,3.4757;1.2759,-2.0568,-2.7202;1.6921,-2.3585,-3.5335;2.5575,1.0057,2.8625;2.3586,.7102,1.9472;2.5715,.1943,3.3792;-.8867,1.6962,-2.2934;-.6806,2.2487,-1.4938;-1.2367,2.3035,-2.9537;2.5021,-2.5411,-.3174;2.152,-2.4428,-1.2293;3.3369,-3.0108,-.4072;-.5903,-.6535,.8204;-1.2009,-.5619,.0548;-.4435,-1.6218,.9137;-.2252,3.0461,-.1043;.7059,2.8146,-.0197;-.6634,2.5774,.6454;-3.8785,1.234,.676;-3.1102,1.4998,1.2107;-4.3336,.5872,1.225;-.088,-3.3406,.6364;.8509,-3.221,.4168;-.5323,-3.319,-.2356;-1.2364,-2.9384,-1.8923;-.3939,-2.6263,-2.2757;-1.7215,-2.1257,-1.6884;-2.4266,-.2647,-1.1858;-1.9385,.438,-1.6646;1.8044,.5454,-1.516;-3.0237,.2171,-.5767;.7266,.9785,-2.5241; 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 3001 GEPOL Volume 1612.5107 GEPOL Surface-area 1244.2715 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04880396 1289.31484615 -2357.36365011 -4043.10114100 1685.73749089 -0.09698847 -2129.31419621 1061.26539224 2.00639181 70.000078799406 70.000078799406 140.000157598813 -70.148381037621 -6.264001653775 -76.412382691395 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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41 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 H H 8.9419 0.5410 0.5284 8.9249 0.5427 8.9446 0.5332 0.5340 0.5354 8.9154 0.5393 8.9005 0.5307 8.9144 0.5367 0.5410 8.8993 0.5254 0.5290 8.8986 0.5334 0.5322 8.9408 0.5412 0.5405 8.9149 0.5418 0.5385 8.9010 0.5382 0.5379 8.9358 0.5520 0.5548 8.9334 0.5448 0.5493 8.9385 0.5383 0.5492 0.5459 0.5411 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9419 0.4590 0.4716 -0.9249 0.4573 -0.9446 0.4668 0.4660 0.4646 -0.9154 0.4607 -0.9005 0.4693 -0.9144 0.4633 0.4590 -0.8993 0.4746 0.4710 -0.8986 0.4666 0.4678 -0.9408 0.4588 0.4595 -0.9149 0.4582 0.4615 -0.9010 0.4618 0.4621 -0.9358 0.4480 0.4452 -0.9334 0.4552 0.4507 -0.9385 0.4617 0.4508 0.4541 0.4589 1.6057 0.7733 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0.6552 0.1586 0.7629 0.1434 0.1238 0.6637 0.7744 0.6173 0.7610 0.1387 0.1359 0.1763 0.6547 0.7649 0.1074 0.6478 0.6514 0.1597 0.1648 0.7696 0.6479 0.7000 0.7728 0.1420 0.7115 0.6852 0.1438 0.6901 0.7298 0.6695 0.6745 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 5 29 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018936539 -1067.932688108310 1.96947 0.19280 2.16228 -0.03983 0.25687 0.21703 -0.91559 -0.13547 -1.05106 2.41397 6.13583 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6142,.5693,-2.4692;.6282,3.3236,3.612;1.381,-1.0671,-2.7077;1.9369,.1561,.3299;2.3372,-.7226,.1909;-1.3788,1.7054,1.9553;-.7888,1.979,2.6989;.9838,-.0586,.4746;-1.0861,.8052,1.7154;.4337,2.4049,3.8202;1.2085,1.9033,3.4749;1.2801,-2.0554,-2.7191;1.696,-2.3575,-3.5326;2.5579,1.0046,2.8654;2.3595,.7094,1.9501;2.5724,.1934,3.3823;-.8881,1.6972,-2.2979;-.6854,2.2488,-1.4977;-1.2413,2.3027,-2.9576;2.5,-2.5428,-.3152;2.15,-2.4461,-1.2271;3.3335,-3.0144,-.4043;-.5907,-.6564,.8175;-1.2021,-.5635,.0527;-.4436,-1.6249,.909;-.2245,3.0459,-.1051;.7051,2.8107,-.0204;-.6638,2.5785,.6446;-3.8784,1.2295,.6814;-3.1107,1.4975,1.2152;-4.3353,.5876,1.2322;-.0897,-3.3438,.6337;.8494,-3.2242,.4148;-.5341,-3.3207,-.2383;-1.236,-2.9361,-1.8949;-.3932,-2.624,-2.2766;-1.7207,-2.124,-1.689;-2.4287,-.2645,-1.1856;-1.9418,.4384,-1.6646;1.8047,.5474,-1.5127;-3.0258,.2155,-.5754;.7288,.9815,-2.5236; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.0856465718 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 3.078e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6142,.5693,-2.4692;.6282,3.3236,3.612;1.381,-1.0671,-2.7077;1.9369,.1561,.3299;2.3372,-.7226,.1909;-1.3788,1.7054,1.9553;-.7888,1.979,2.6989;.9838,-.0586,.4746;-1.0861,.8052,1.7154;.4337,2.4049,3.8202;1.2085,1.9033,3.4749;1.2801,-2.0554,-2.7191;1.696,-2.3575,-3.5326;2.5579,1.0046,2.8654;2.3595,.7094,1.9501;2.5724,.1934,3.3823;-.8881,1.6972,-2.2979;-.6854,2.2488,-1.4977;-1.2413,2.3027,-2.9576;2.5,-2.5428,-.3152;2.15,-2.4461,-1.2271;3.3335,-3.0144,-.4043;-.5907,-.6564,.8175;-1.2021,-.5635,.0527;-.4436,-1.6249,.909;-.2245,3.0459,-.1051;.7051,2.8107,-.0204;-.6638,2.5785,.6446;-3.8784,1.2295,.6814;-3.1107,1.4975,1.2152;-4.3353,.5876,1.2322;-.0897,-3.3438,.6337;.8494,-3.2242,.4148;-.5341,-3.3207,-.2383;-1.236,-2.9361,-1.8949;-.3932,-2.624,-2.2766;-1.7207,-2.124,-1.689;-2.4287,-.2645,-1.1856;-1.9418,.4384,-1.6646;1.8047,.5474,-1.5127;-3.0258,.2155,-.5754;.7288,.9815,-2.5236; 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 3003 GEPOL Volume 1612.5469 GEPOL Surface-area 1244.4463 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04875122 1289.08564657 -2357.13439779 -4042.64518046 1685.51078267 -0.09691289 -2129.32400643 1061.27525521 2.00638241 70.000076740349 70.000076740349 140.000153480697 -70.149642888471 -6.263948572487 -76.413591460958 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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40 41 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 H H 8.9420 0.5410 0.5285 8.9246 0.5426 8.9442 0.5331 0.5340 0.5353 8.9156 0.5393 8.9004 0.5307 8.9144 0.5367 0.5410 8.8991 0.5256 0.5290 8.8986 0.5333 0.5323 8.9410 0.5413 0.5408 8.9152 0.5421 0.5385 8.9012 0.5381 0.5380 8.9359 0.5519 0.5548 8.9333 0.5448 0.5492 8.9384 0.5384 0.5491 0.5457 0.5412 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9420 0.4590 0.4715 -0.9246 0.4574 -0.9442 0.4669 0.4660 0.4647 -0.9156 0.4607 -0.9004 0.4693 -0.9144 0.4633 0.4590 -0.8991 0.4744 0.4710 -0.8986 0.4667 0.4677 -0.9410 0.4587 0.4592 -0.9152 0.4579 0.4615 -0.9012 0.4619 0.4620 -0.9359 0.4481 0.4452 -0.9333 0.4552 0.4508 -0.9384 0.4616 0.4509 0.4543 0.4588 1.6054 0.7733 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0.1560 0.1224 0.6552 0.1586 0.7628 0.1434 0.1234 0.6638 0.7743 0.6183 0.7610 0.1383 0.1356 0.1757 0.6547 0.7650 0.1077 0.6480 0.6515 0.1595 0.1651 0.7699 0.6477 0.6999 0.7729 0.1419 0.7112 0.6852 0.1437 0.6905 0.7297 0.6699 0.6744 0 2 0 39 0 41 1 9 2 11 3 4 3 7 3 14 3 39 4 19 5 6 5 8 5 27 5 29 6 9 7 22 8 22 9 10 10 13 11 12 11 20 11 35 13 14 13 15 16 17 16 18 16 38 16 41 17 25 19 20 19 21 19 32 22 23 22 24 23 37 24 31 25 26 25 27 28 29 28 30 28 40 31 32 31 33 33 34 34 35 34 36 37 38 37 40 -0.018927896 -1067.932703809054 1.95537 0.19125 2.14661 -0.04402 0.25357 0.20954 -0.90929 -0.13600 -1.04529 2.39677 6.09210 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6142,.5693,-2.4692;.6282,3.3236,3.612;1.381,-1.0671,-2.7077;1.9369,.1561,.3299;2.3372,-.7226,.1909;-1.3788,1.7054,1.9553;-.7888,1.979,2.6989;.9838,-.0586,.4746;-1.0861,.8052,1.7154;.4337,2.4049,3.8202;1.2085,1.9033,3.4749;1.2801,-2.0554,-2.7191;1.696,-2.3575,-3.5326;2.5579,1.0046,2.8654;2.3595,.7094,1.9501;2.5724,.1934,3.3823;-.8881,1.6972,-2.2979;-.6854,2.2488,-1.4977;-1.2413,2.3027,-2.9576;2.5,-2.5428,-.3152;2.15,-2.4461,-1.2271;3.3335,-3.0144,-.4043;-.5907,-.6564,.8175;-1.2021,-.5635,.0527;-.4436,-1.6249,.909;-.2245,3.0459,-.1051;.7051,2.8107,-.0204;-.6638,2.5785,.6446;-3.8784,1.2295,.6814;-3.1107,1.4975,1.2152;-4.3353,.5876,1.2322;-.0897,-3.3438,.6337;.8494,-3.2242,.4148;-.5341,-3.3207,-.2383;-1.236,-2.9361,-1.8949;-.3932,-2.624,-2.2766;-1.7207,-2.124,-1.689;-2.4287,-.2645,-1.1856;-1.9418,.4384,-1.6646;1.8047,.5474,-1.5127;-3.0258,.2155,-.5754;.7288,.9815,-2.5236; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.0856465718 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 3.078e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:1.6142,.5693,-2.4692;.6282,3.3236,3.612;1.381,-1.0671,-2.7077;1.9369,.1561,.3299;2.3372,-.7226,.1909;-1.3788,1.7054,1.9553;-.7888,1.979,2.6989;.9838,-.0586,.4746;-1.0861,.8052,1.7154;.4337,2.4049,3.8202;1.2085,1.9033,3.4749;1.2801,-2.0554,-2.7191;1.696,-2.3575,-3.5326;2.5579,1.0046,2.8654;2.3595,.7094,1.9501;2.5724,.1934,3.3823;-.8881,1.6972,-2.2979;-.6854,2.2488,-1.4977;-1.2413,2.3027,-2.9576;2.5,-2.5428,-.3152;2.15,-2.4461,-1.2271;3.3335,-3.0144,-.4043;-.5907,-.6564,.8175;-1.2021,-.5635,.0527;-.4436,-1.6249,.909;-.2245,3.0459,-.1051;.7051,2.8107,-.0204;-.6638,2.5785,.6446;-3.8784,1.2295,.6814;-3.1107,1.4975,1.2152;-4.3353,.5876,1.2322;-.0897,-3.3438,.6337;.8494,-3.2242,.4148;-.5341,-3.3207,-.2383;-1.236,-2.9361,-1.8949;-.3932,-2.624,-2.2766;-1.7207,-2.124,-1.689;-2.4287,-.2645,-1.1856;-1.9418,.4384,-1.6646;1.8047,.5474,-1.5127;-3.0258,.2155,-.5754;.7288,.9815,-2.5236; 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 3003 GEPOL Volume 1612.5469 GEPOL Surface-area 1244.4463 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04871155 1289.08564657 -2357.13435813 -4042.64288940 1685.50853128 -0.09691338 -2129.32121943 1061.27250788 2.00638498 70.000076740140 70.000076740140 140.000153480279 -70.149568217471 -6.263945977302 -76.413514194772 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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40 41 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 H H 8.9420 0.5410 0.5285 8.9245 0.5426 8.9441 0.5331 0.5340 0.5353 8.9156 0.5393 8.9004 0.5307 8.9144 0.5367 0.5410 8.8990 0.5256 0.5290 8.8986 0.5333 0.5323 8.9411 0.5413 0.5408 8.9152 0.5421 0.5385 8.9011 0.5381 0.5380 8.9359 0.5519 0.5548 8.9332 0.5448 0.5492 8.9383 0.5384 0.5491 0.5457 0.5412 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9420 0.4590 0.4715 -0.9245 0.4574 -0.9441 0.4669 0.4660 0.4647 -0.9156 0.4607 -0.9004 0.4693 -0.9144 0.4633 0.4590 -0.8990 0.4744 0.4710 -0.8986 0.4667 0.4677 -0.9411 0.4587 0.4592 -0.9152 0.4579 0.4615 -0.9011 0.4619 0.4620 -0.9359 0.4481 0.4452 -0.9332 0.4552 0.4508 -0.9383 0.4616 0.4509 0.4543 0.4588 1.6054 0.7733 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