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:1.7375,.7217,-3.5625;-.6332,1.5726,3.1504;-1.5157,-2.1976,1.6346;1.4336,-1.8599,-2.4535;2.0554,-1.7169,-1.6921;-.7169,1.843,-3.3945;-.5393,2.7525,-3.1358;1.7553,-2.6417,-2.9139;.1767,1.4319,-3.4809;-.7938,2.3583,2.5757;-.6628,3.1327,3.131;-.8204,-2.719,1.1919;-.9408,-2.5359,.2401;3.0738,-1.2916,-.426;2.4922,-1.2985,.3604;3.1697,-.3441,-.6315;-3.0149,1.2626,1.1754;-2.3564,1.7805,1.6706;-2.5815,1.0883,.3184;1.2536,-1.0136,1.7035;.5346,-1.658,1.5088;.9787,-.1884,1.2497;-1.0399,-1.9989,-1.4625;-1.6053,-2.4909,-2.0662;-.1357,-2.0104,-1.8612;-1.5351,.6614,-1.1113;-1.4167,-.2993,-1.27;-1.3061,1.1069,-1.9619;-.4232,.0182,3.8963;-1.2392,-.3919,3.549;.2691,-.3421,3.3175;.583,1.341,.4152;-.1855,1.0911,-.1522;.2026,1.8661,1.1471;2.8167,1.4655,-1.0992;3.4116,2.1828,-.8606;2.0279,1.5599,-.5214;-2.6106,-1.0338,2.516;-2.8289,-.2181,2.0005;1.6139,-.2127,-3.3143;-3.4304,-1.3144,2.9338;2.1725,1.1043,-2.778; 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 1302.6585637218 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 3.040e-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:1.7375,.7217,-3.5625;-.6332,1.5726,3.1504;-1.5157,-2.1976,1.6346;1.4336,-1.8599,-2.4535;2.0554,-1.7169,-1.6921;-.7169,1.843,-3.3945;-.5393,2.7525,-3.1358;1.7553,-2.6417,-2.9139;.1767,1.4319,-3.4809;-.7938,2.3583,2.5757;-.6628,3.1327,3.131;-.8204,-2.719,1.1919;-.9408,-2.5359,.2401;3.0738,-1.2916,-.426;2.4922,-1.2985,.3604;3.1697,-.3441,-.6315;-3.0149,1.2626,1.1754;-2.3564,1.7805,1.6706;-2.5815,1.0883,.3184;1.2536,-1.0136,1.7035;.5346,-1.658,1.5088;.9787,-.1884,1.2497;-1.0399,-1.9989,-1.4625;-1.6053,-2.4909,-2.0662;-.1357,-2.0104,-1.8612;-1.5351,.6614,-1.1113;-1.4167,-.2993,-1.27;-1.3061,1.1069,-1.9619;-.4232,.0182,3.8963;-1.2392,-.3919,3.549;.2691,-.3421,3.3175;.583,1.341,.4152;-.1855,1.0911,-.1522;.2026,1.8661,1.1471;2.8167,1.4655,-1.0992;3.4116,2.1828,-.8606;2.0279,1.5599,-.5214;-2.6106,-1.0338,2.516;-2.8289,-.2181,2.0005;1.6139,-.2127,-3.3143;-3.4304,-1.3144,2.9338;2.1725,1.1043,-2.778; 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 2971 GEPOL Volume 1597.3296 GEPOL Surface-area 1209.8756 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05979105 1302.65856372 -2370.71835477 -4070.36303001 1699.64467524 -0.09160148 -2129.32786437 1061.26807333 2.00639963 70.000105801380 70.000105801380 140.000211602759 -70.151255990344 -6.268874894488 -76.420130884832 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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69.9848 70.0630 70.7592 71.1795 72.1441 72.5320 73.7295 73.9693 74.1469 74.2801 74.5169 74.5785 74.8839 74.9998 75.3216 75.4585 75.7690 76.0148 76.1853 76.5646 686.7295 688.1379 689.5823 691.5627 692.2481 692.7744 694.2820 694.6551 695.3870 695.6162 696.0287 696.2230 696.7824 697.2370 -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 -0.939741 0.464406 0.453201 -0.897900 0.472134 -0.917421 0.457515 0.471832 0.459592 -0.901374 0.469594 -0.950041 0.455761 -0.933238 0.450594 0.452382 -0.936529 0.453030 0.461112 -0.942797 0.449483 0.452560 -0.895616 0.471923 0.480357 -0.944025 0.466478 0.464713 -0.928798 0.454842 0.443760 -0.936372 0.466019 0.465289 -0.898079 0.469303 0.474574 -0.900576 0.466566 0.453400 0.468145 0.453943 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 8.9397 0.5356 0.5468 8.8979 0.5279 8.9174 0.5425 0.5282 0.5404 8.9014 0.5304 8.9500 0.5442 8.9332 0.5494 0.5476 8.9365 0.5470 0.5389 8.9428 0.5505 0.5474 8.8956 0.5281 0.5196 8.9440 0.5335 0.5353 8.9288 0.5452 0.5562 8.9364 0.5340 0.5347 8.8981 0.5307 0.5254 8.9006 0.5334 0.5466 0.5319 0.5461 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 -0.9397 0.4644 0.4532 -0.8979 0.4721 -0.9174 0.4575 0.4718 0.4596 -0.9014 0.4696 -0.9500 0.4558 -0.9332 0.4506 0.4524 -0.9365 0.4530 0.4611 -0.9428 0.4495 0.4526 -0.8956 0.4719 0.4804 -0.9440 0.4665 0.4647 -0.9288 0.4548 0.4438 -0.9364 0.4660 0.4653 -0.8981 0.4693 0.4746 -0.9006 0.4666 0.4534 0.4681 0.4539 1.6051 0.8096 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0.6853 0.1697 0.1289 0.6831 0.7004 0.1398 0.1151 0.7018 0.6893 0.1773 0.1180 0.6578 0.6655 0.1101 0.1465 0.7602 0.6283 0.1429 0.6591 0.6399 0.1684 0.6882 0.7131 0.1276 0.6351 0.6719 0.1386 0.7630 0.6504 0.1225 0.6291 0.7638 0 8 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 24 3 39 4 13 5 6 5 8 5 27 9 10 9 17 9 33 11 12 11 20 12 22 13 14 13 15 14 19 15 34 16 17 16 18 16 38 18 25 19 20 19 21 19 30 21 31 22 23 22 24 22 26 25 26 25 27 25 32 28 29 28 30 29 37 31 32 31 33 31 36 34 35 34 36 34 41 37 38 37 40 -0.019132938 -1067.938693725967 -0.33652 -0.05213 -0.38865 1.08083 0.05737 1.13820 -0.29700 -0.29822 -0.59522 1.34195 3.41096 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:1.7381,.7242,-3.5606;-.6391,1.5727,3.152;-1.5149,-2.195,1.6334;1.4334,-1.8591,-2.4535;2.0564,-1.7164,-1.6933;-.7179,1.8426,-3.3927;-.5419,2.7526,-3.1344;1.7554,-2.6397,-2.9157;.1766,1.4333,-3.4793;-.7905,2.3573,2.5734;-.6574,3.1328,3.1269;-.8209,-2.7197,1.1924;-.9404,-2.5377,.2403;3.0753,-1.2925,-.4263;2.4917,-1.302,.3587;3.1708,-.3444,-.6279;-3.0149,1.2638,1.1742;-2.3558,1.7819,1.6687;-2.5811,1.0876,.3177;1.2551,-1.0146,1.7034;.5358,-1.6603,1.5116;.9761,-.1893,1.2516;-1.0401,-2.0016,-1.4629;-1.6053,-2.4906,-2.0693;-.1359,-2.0109,-1.8615;-1.5368,.6583,-1.1115;-1.418,-.3024,-1.2703;-1.3075,1.1037,-1.9621;-.4242,.0184,3.8971;-1.2399,-.3923,3.5498;.2684,-.3424,3.3188;.5835,1.3385,.4142;-.1867,1.0971,-.1553;.207,1.8646,1.1468;2.8189,1.4642,-1.0966;3.4071,2.1875,-.8595;2.0254,1.558,-.525;-2.6097,-1.0321,2.5155;-2.8281,-.2165,1.9999;1.6144,-.2106,-3.3139;-3.4288,-1.3104,2.9364;2.1725,1.1051,-2.7748; 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 1302.6491869199 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 3.044e-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:1.7381,.7242,-3.5606;-.6391,1.5727,3.152;-1.5149,-2.195,1.6334;1.4334,-1.8591,-2.4535;2.0564,-1.7164,-1.6933;-.7179,1.8426,-3.3927;-.5419,2.7526,-3.1344;1.7554,-2.6397,-2.9157;.1766,1.4333,-3.4793;-.7905,2.3573,2.5734;-.6574,3.1328,3.1269;-.8209,-2.7197,1.1924;-.9404,-2.5377,.2403;3.0753,-1.2925,-.4263;2.4917,-1.302,.3587;3.1708,-.3444,-.6279;-3.0149,1.2638,1.1742;-2.3558,1.7819,1.6687;-2.5811,1.0876,.3177;1.2551,-1.0146,1.7034;.5358,-1.6603,1.5116;.9761,-.1893,1.2516;-1.0401,-2.0016,-1.4629;-1.6053,-2.4906,-2.0693;-.1359,-2.0109,-1.8615;-1.5368,.6583,-1.1115;-1.418,-.3024,-1.2703;-1.3075,1.1037,-1.9621;-.4242,.0184,3.8971;-1.2399,-.3923,3.5498;.2684,-.3424,3.3188;.5835,1.3385,.4142;-.1867,1.0971,-.1553;.207,1.8646,1.1468;2.8189,1.4642,-1.0966;3.4071,2.1875,-.8595;2.0254,1.558,-.525;-2.6097,-1.0321,2.5155;-2.8281,-.2165,1.9999;1.6144,-.2106,-3.3139;-3.4288,-1.3104,2.9364;2.1725,1.1051,-2.7748; 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 2969 GEPOL Volume 1597.3203 GEPOL Surface-area 1209.8169 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05979334 1302.64918692 -2370.70898026 -4070.34734908 1699.63836882 -0.09163522 -2129.32552739 1061.26573405 2.00640185 70.000103947146 70.000103947146 140.000207894291 -70.150910690569 -6.268843600814 -76.419754291382 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 8.9397 0.5356 0.5468 8.8979 0.5279 8.9174 0.5425 0.5282 0.5404 8.9013 0.5304 8.9500 0.5443 8.9333 0.5494 0.5476 8.9365 0.5470 0.5388 8.9428 0.5506 0.5475 8.8956 0.5281 0.5196 8.9441 0.5336 0.5352 8.9287 0.5451 0.5564 8.9362 0.5340 0.5346 8.8982 0.5307 0.5254 8.9005 0.5334 0.5467 0.5318 0.5461 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 -0.9397 0.4644 0.4532 -0.8979 0.4721 -0.9174 0.4575 0.4718 0.4596 -0.9013 0.4696 -0.9500 0.4557 -0.9333 0.4506 0.4524 -0.9365 0.4530 0.4612 -0.9428 0.4494 0.4525 -0.8956 0.4719 0.4804 -0.9441 0.4664 0.4648 -0.9287 0.4549 0.4436 -0.9362 0.4660 0.4654 -0.8982 0.4693 0.4746 -0.9005 0.4666 0.4533 0.4682 0.4539 1.6051 0.8096 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0.1119 0.1316 0.6855 0.1695 0.1288 0.6832 0.7005 0.1398 0.1151 0.7020 0.6891 0.1773 0.1181 0.6579 0.6655 0.1098 0.1465 0.7601 0.6283 0.1430 0.6591 0.6398 0.1682 0.6879 0.7135 0.1278 0.6353 0.6717 0.1390 0.7630 0.6501 0.1227 0.6290 0.7638 0 8 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 24 3 39 4 13 5 6 5 8 5 27 9 10 9 17 9 33 11 12 11 20 12 22 13 14 13 15 14 19 15 34 16 17 16 18 16 38 18 25 19 20 19 21 19 30 21 31 22 23 22 24 22 26 25 26 25 27 25 32 28 29 28 30 29 37 31 32 31 33 31 36 34 35 34 36 34 41 37 38 37 40 -0.019131702 -1067.938706931345 -0.35100 -0.05388 -0.40488 1.09948 0.05835 1.15783 -0.30107 -0.29778 -0.59885 1.36496 3.46945 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:1.7381,.7242,-3.5606;-.6391,1.5727,3.152;-1.5149,-2.195,1.6334;1.4334,-1.8591,-2.4535;2.0564,-1.7164,-1.6933;-.7179,1.8426,-3.3927;-.5419,2.7526,-3.1344;1.7554,-2.6397,-2.9157;.1766,1.4333,-3.4793;-.7905,2.3573,2.5734;-.6574,3.1328,3.1269;-.8209,-2.7197,1.1924;-.9404,-2.5377,.2403;3.0753,-1.2925,-.4263;2.4917,-1.302,.3587;3.1708,-.3444,-.6279;-3.0149,1.2638,1.1742;-2.3558,1.7819,1.6687;-2.5811,1.0876,.3177;1.2551,-1.0146,1.7034;.5358,-1.6603,1.5116;.9761,-.1893,1.2516;-1.0401,-2.0016,-1.4629;-1.6053,-2.4906,-2.0693;-.1359,-2.0109,-1.8615;-1.5368,.6583,-1.1115;-1.418,-.3024,-1.2703;-1.3075,1.1037,-1.9621;-.4242,.0184,3.8971;-1.2399,-.3923,3.5498;.2684,-.3424,3.3188;.5835,1.3385,.4142;-.1867,1.0971,-.1553;.207,1.8646,1.1468;2.8189,1.4642,-1.0966;3.4071,2.1875,-.8595;2.0254,1.558,-.525;-2.6097,-1.0321,2.5155;-2.8281,-.2165,1.9999;1.6144,-.2106,-3.3139;-3.4288,-1.3104,2.9364;2.1725,1.1051,-2.7748; 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 1302.6491869199 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 3.044e-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:1.7381,.7242,-3.5606;-.6391,1.5727,3.152;-1.5149,-2.195,1.6334;1.4334,-1.8591,-2.4535;2.0564,-1.7164,-1.6933;-.7179,1.8426,-3.3927;-.5419,2.7526,-3.1344;1.7554,-2.6397,-2.9157;.1766,1.4333,-3.4793;-.7905,2.3573,2.5734;-.6574,3.1328,3.1269;-.8209,-2.7197,1.1924;-.9404,-2.5377,.2403;3.0753,-1.2925,-.4263;2.4917,-1.302,.3587;3.1708,-.3444,-.6279;-3.0149,1.2638,1.1742;-2.3558,1.7819,1.6687;-2.5811,1.0876,.3177;1.2551,-1.0146,1.7034;.5358,-1.6603,1.5116;.9761,-.1893,1.2516;-1.0401,-2.0016,-1.4629;-1.6053,-2.4906,-2.0693;-.1359,-2.0109,-1.8615;-1.5368,.6583,-1.1115;-1.418,-.3024,-1.2703;-1.3075,1.1037,-1.9621;-.4242,.0184,3.8971;-1.2399,-.3923,3.5498;.2684,-.3424,3.3188;.5835,1.3385,.4142;-.1867,1.0971,-.1553;.207,1.8646,1.1468;2.8189,1.4642,-1.0966;3.4071,2.1875,-.8595;2.0254,1.558,-.525;-2.6097,-1.0321,2.5155;-2.8281,-.2165,1.9999;1.6144,-.2106,-3.3139;-3.4288,-1.3104,2.9364;2.1725,1.1051,-2.7748; 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 2969 GEPOL Volume 1597.3203 GEPOL Surface-area 1209.8169 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05980364 1302.64918692 -2370.70899056 -4070.34789014 1699.63889957 -0.09163500 -2129.32623209 1061.26642845 2.00640120 70.000103951756 70.000103951756 140.000207903513 -70.150929482725 -6.268844128205 -76.419773610929 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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