Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0196,.4499,2.1883;-.6192,-.1455,1.7289;-.5215,.9993,2.7642;-1.1431,-1.4393,.0848;-.1212,-1.9116,-1.2112;.3008,-1.0649,-1.4898;1.0371,.4168,-1.9421;.9748,1.0252,-1.1673;-.6956,-2.1535,-1.9442;1.9739,.2083,-2.0111;-1.7201,-1.1069,.8135;-2.2701,-.4383,.3902;.8405,2.0667,.1896;1.7498,2.3027,.3959;.5552,1.4847,.9335; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.7431038954 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 3.321e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0196,.4499,2.1883;-.6192,-.1455,1.7289;-.5215,.9993,2.7642;-1.1431,-1.4393,.0848;-.1212,-1.9116,-1.2112;.3008,-1.0649,-1.4898;1.0371,.4168,-1.9421;.9748,1.0252,-1.1673;-.6956,-2.1535,-1.9442;1.9739,.2083,-2.0111;-1.7201,-1.1069,.8135;-2.2701,-.4383,.3902;.8405,2.0667,.1896;1.7498,2.3027,.3959;.5552,1.4847,.9335; 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 1118 GEPOL Volume 593.4546 GEPOL Surface-area 500.5878 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42683767 207.74310390 -589.16994157 -939.41359656 350.24365499 -0.05064747 -760.49921944 379.07238177 2.00621110 25.000018334298 25.000018334298 50.000036668595 -25.061138010191 -2.231076524887 -27.292214535078 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0231 -530.0210 -530.0055 -530.0034 -530.0012 -30.3901 -30.0803 -30.0789 -29.5668 -29.5625 -15.9214 -15.8402 -15.8103 -15.7818 -15.7430 -12.8991 -12.8832 -12.1901 -12.0054 -11.6192 -10.0311 -9.9393 -9.9003 -9.8845 -9.8479 3.3642 4.5286 4.5820 5.5515 5.6214 7.6561 8.5282 8.7651 9.9058 9.9397 22.4974 22.7687 23.6263 24.0402 24.5123 25.1358 25.2209 26.1515 26.5255 26.7551 27.4161 27.6137 28.1726 28.8552 29.5113 31.3775 31.4882 31.9108 32.5590 32.7803 33.1749 33.7151 34.1258 36.9004 37.2726 47.6211 47.7685 48.2484 48.3080 48.3659 48.5971 48.6391 48.6972 48.7632 48.8186 48.9429 48.9795 49.3932 49.4662 49.5167 51.8005 51.9534 53.6957 54.2212 54.2757 67.6776 68.5427 69.2774 69.6460 69.9825 74.0842 74.9215 75.1220 75.8255 75.8910 688.4018 688.4513 694.8835 694.9933 695.8307 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.917618 0.460680 0.458389 0.461461 -0.919095 0.460733 -0.918748 0.460896 0.457893 0.457510 -0.917167 0.456055 -0.918946 0.457659 0.460299 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9176 0.5393 0.5416 0.5385 8.9191 0.5393 8.9187 0.5391 0.5421 0.5425 8.9172 0.5439 8.9189 0.5423 0.5397 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9176 0.4607 0.4584 0.4615 -0.9191 0.4607 -0.9187 0.4609 0.4579 0.4575 -0.9172 0.4561 -0.9189 0.4577 0.4603 1.6237 0.8150 0.7741 0.8143 1.6214 0.8154 1.6216 0.8154 0.7745 0.7747 1.6250 0.7765 1.6213 0.7746 0.8161 1.6237 0.8150 0.7741 0.8143 1.6214 0.8154 1.6216 0.8154 0.7745 0.7747 1.6250 0.7765 1.6213 0.7746 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6510 0.7750 0.1664 0.1646 0.1637 0.6514 0.6505 0.7755 0.1642 0.6506 0.7754 0.1652 0.7764 0.7755 0.6493 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004108257 -381.395085418267 0.16066 0.00187 0.16253 0.78968 0.01396 0.80363 -0.32524 0.00241 -0.32283 0.88117 2.23975 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0199,.4507,2.1906;-.6223,-.1359,1.7263;-.5216,1.0027,2.7627;-1.1516,-1.4359,.0665;-.1163,-1.9131,-1.2121;.3043,-1.0655,-1.4896;1.0377,.4152,-1.9432;.969,1.0237,-1.1696;-.6965,-2.1493,-1.9422;1.9752,.209,-2.0073;-1.7085,-1.1092,.8127;-2.2778,-.4472,.4068;.8436,2.0639,.1886;1.7529,2.2968,.3984;.5529,1.4875,.9346; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.8341593976 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 3.309e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0199,.4507,2.1906;-.6223,-.1359,1.7263;-.5216,1.0027,2.7627;-1.1516,-1.4359,.0665;-.1163,-1.9131,-1.2121;.3043,-1.0655,-1.4896;1.0377,.4152,-1.9432;.969,1.0237,-1.1696;-.6965,-2.1493,-1.9422;1.9752,.209,-2.0073;-1.7085,-1.1092,.8127;-2.2778,-.4472,.4068;.8436,2.0639,.1886;1.7529,2.2968,.3984;.5529,1.4875,.9346; 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 1111 GEPOL Volume 592.9717 GEPOL Surface-area 500.1652 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42688627 207.83415940 -589.26104567 -939.59648583 350.33544016 -0.05095395 -760.50787282 379.08098654 2.00618839 25.000019554474 25.000019554474 50.000039108948 -25.062299320589 -2.231237774000 -27.293537094588 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0135 -530.0117 -530.0057 -530.0036 -530.0016 -30.3968 -30.0872 -30.0833 -29.5708 -29.5657 -15.9158 -15.8443 -15.8043 -15.7834 -15.7548 -12.9083 -12.8772 -12.1865 -12.0171 -11.6246 -10.0263 -9.9393 -9.9023 -9.8920 -9.8462 3.3725 4.5301 4.5852 5.5615 5.6251 7.6617 8.5597 8.7765 9.9205 9.9605 22.4608 22.7928 23.6130 24.0389 24.5184 25.1336 25.2375 26.1786 26.5206 26.7607 27.4261 27.6147 28.1885 28.8604 29.5177 31.3735 31.5197 31.9072 32.5886 32.7829 33.1753 33.6977 34.1296 36.9284 37.2875 47.6381 47.7847 48.2362 48.3026 48.3689 48.5959 48.6356 48.6939 48.7587 48.8197 48.9462 48.9771 49.3902 49.4825 49.5165 51.7463 51.9535 53.6975 54.2164 54.2815 67.7620 68.5782 69.3369 69.6745 69.9900 74.0538 74.9278 75.1545 75.9101 75.9760 688.4204 688.4645 694.9419 695.0261 695.8734 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.917795 0.460722 0.458129 0.461252 -0.918907 0.460890 -0.918707 0.461081 0.457940 0.457561 -0.917325 0.456176 -0.918822 0.457647 0.460158 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9178 0.5393 0.5419 0.5387 8.9189 0.5391 8.9187 0.5389 0.5421 0.5424 8.9173 0.5438 8.9188 0.5424 0.5398 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9178 0.4607 0.4581 0.4613 -0.9189 0.4609 -0.9187 0.4611 0.4579 0.4576 -0.9173 0.4562 -0.9188 0.4576 0.4602 1.6235 0.8151 0.7743 0.8146 1.6220 0.8153 1.6219 0.8153 0.7744 0.7746 1.6244 0.7762 1.6214 0.7746 0.8163 1.6235 0.8151 0.7743 0.8146 1.6220 0.8153 1.6219 0.8153 0.7744 0.7746 1.6244 0.7762 1.6214 0.7746 0.8163 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6506 0.7753 0.1664 0.1651 0.1649 0.6507 0.6501 0.7755 0.1645 0.6507 0.7754 0.1650 0.7763 0.7755 0.6495 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004108728 -381.395118310799 0.10981 0.00347 0.11328 0.80831 0.01380 0.82211 -0.32167 -0.00080 -0.32246 0.89033 2.26303 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0165,.4558,2.1952;-.6188,-.1339,1.7256;-.5345,1.0081,2.7575;-1.1392,-1.4276,.0669;-.1187,-1.9123,-1.2163;.3079,-1.0671,-1.4928;1.0374,.4143,-1.9435;.9669,1.0194,-1.1678;-.7045,-2.1396,-1.9446;1.9749,.2084,-2.0062;-1.7005,-1.1116,.8142;-2.2825,-.4583,.4138;.8452,2.0619,.1887;1.7558,2.2907,.3983;.555,1.4853,.9343; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.8841335453 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 3.294e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.009 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0165,.4558,2.1952;-.6188,-.1339,1.7256;-.5345,1.0081,2.7575;-1.1392,-1.4276,.0669;-.1187,-1.9123,-1.2163;.3079,-1.0671,-1.4928;1.0374,.4143,-1.9435;.9669,1.0194,-1.1678;-.7045,-2.1396,-1.9446;1.9749,.2084,-2.0062;-1.7005,-1.1116,.8142;-2.2825,-.4583,.4138;.8452,2.0619,.1887;1.7558,2.2907,.3983;.555,1.4853,.9343; 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 1114 GEPOL Volume 592.7515 GEPOL Surface-area 499.9301 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42693665 207.88413355 -589.31107019 -939.68423113 350.37316093 -0.05102780 -760.51216432 379.08522767 2.00617726 25.000023067000 25.000023067000 50.000046134000 -25.062867489448 -2.231338329682 -27.294205819129 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0098 -530.0069 -530.0063 -530.0043 -530.0035 -30.4012 -30.0907 -30.0867 -29.5721 -29.5674 -15.9204 -15.8464 -15.8103 -15.7818 -15.7517 -12.9130 -12.8793 -12.1834 -12.0210 -11.6319 -10.0276 -9.9380 -9.9026 -9.8895 -9.8471 3.3750 4.5294 4.5869 5.5713 5.6276 7.6498 8.5858 8.7856 9.9313 9.9791 22.4619 22.7999 23.6037 24.0384 24.5120 25.1324 25.2389 26.1783 26.5209 26.7751 27.4344 27.6204 28.1886 28.8645 29.5332 31.4103 31.5184 31.9398 32.6032 32.7831 33.1676 33.6824 34.1576 36.9461 37.2714 47.6509 47.7888 48.2308 48.2929 48.3750 48.5919 48.6363 48.6870 48.7577 48.8153 48.9526 48.9762 49.3937 49.4866 49.5151 51.7603 51.9542 53.6749 54.2128 54.3018 67.7612 68.5881 69.3271 69.7098 70.0230 74.1301 74.9712 75.2104 75.9011 75.9636 688.4393 688.4787 694.9848 695.0561 695.8791 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.917949 0.460807 0.457968 0.461420 -0.918865 0.461142 -0.918628 0.461160 0.457946 0.457642 -0.917881 0.456216 -0.918697 0.457624 0.460097 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9179 0.5392 0.5420 0.5386 8.9189 0.5389 8.9186 0.5388 0.5421 0.5424 8.9179 0.5438 8.9187 0.5424 0.5399 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9179 0.4608 0.4580 0.4614 -0.9189 0.4611 -0.9186 0.4612 0.4579 0.4576 -0.9179 0.4562 -0.9187 0.4576 0.4601 1.6233 0.8150 0.7744 0.8146 1.6223 0.8150 1.6222 0.8152 0.7744 0.7745 1.6236 0.7763 1.6216 0.7747 0.8163 1.6233 0.8150 0.7744 0.8146 1.6223 0.8150 1.6222 0.8152 0.7744 0.7745 1.6236 0.7763 1.6216 0.7747 0.8163 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6503 0.7755 0.1664 0.1653 0.1658 0.6496 0.6495 0.7755 0.1649 0.6506 0.7753 0.1650 0.7762 0.7756 0.6497 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004111845 -381.395143552850 0.10095 0.00469 0.10564 0.80675 0.01442 0.82117 -0.32576 -0.00479 -0.33056 0.89148 2.26597 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0102,.466,2.202;-.6152,-.132,1.7288;-.554,1.0205,2.75;-1.1271,-1.4258,.064;-.1206,-1.9095,-1.2255;.3054,-1.063,-1.5;1.0406,.4119,-1.9448;.9681,1.0157,-1.1683;-.7177,-2.1257,-1.9484;1.9783,.2058,-2.0045;-1.6839,-1.1175,.8187;-2.2893,-.4791,.4281;.85,2.0583,.1877;1.7625,2.2785,.3987;.5534,1.4894,.9366; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.9050151582 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 3.281e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:.0102,.466,2.202;-.6152,-.132,1.7288;-.554,1.0205,2.75;-1.1271,-1.4258,.064;-.1206,-1.9095,-1.2255;.3054,-1.063,-1.5;1.0406,.4119,-1.9448;.9681,1.0157,-1.1683;-.7177,-2.1257,-1.9484;1.9783,.2058,-2.0045;-1.6839,-1.1175,.8187;-2.2893,-.4791,.4281;.85,2.0583,.1877;1.7625,2.2785,.3987;.5534,1.4894,.9366; 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 1116 GEPOL Volume 592.3452 GEPOL Surface-area 499.5869 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42700897 207.90501516 -589.33202413 -939.73013976 350.39811563 -0.05109861 -760.51129029 379.08428132 2.00617997 25.000023415678 25.000023415678 50.000046831356 -25.062702927799 -2.231430842540 -27.294133770340 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0104 -530.0090 -530.0079 -530.0064 -530.0030 -30.4015 -30.0902 -30.0846 -29.5713 -29.5590 -15.9159 -15.8464 -15.8109 -15.7792 -15.7494 -12.9214 -12.8810 -12.1749 -12.0237 -11.6333 -10.0273 -9.9407 -9.9023 -9.8837 -9.8436 3.3782 4.5215 4.5854 5.5764 5.6296 7.6367 8.6044 8.7945 9.9461 9.9995 22.4507 22.7993 23.5883 24.0384 24.5080 25.1201 25.2303 26.1775 26.5098 26.7809 27.4357 27.6229 28.1751 28.8854 29.5360 31.4230 31.5243 31.9536 32.6200 32.7838 33.1621 33.6716 34.1718 36.9460 37.2701 47.6637 47.7900 48.2270 48.2867 48.3877 48.5913 48.6338 48.6859 48.7586 48.8130 48.9615 48.9793 49.3926 49.4930 49.5164 51.7701 51.9494 53.6542 54.2032 54.3073 67.7552 68.5843 69.3274 69.7304 70.0186 74.1618 75.0126 75.2494 75.9196 76.0008 688.4504 688.4907 695.0148 695.0855 695.8998 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.918377 0.461086 0.457715 0.461657 -0.919034 0.461507 -0.918501 0.461365 0.457898 0.457777 -0.918511 0.456367 -0.918507 0.457606 0.459951 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9184 0.5389 0.5423 0.5383 8.9190 0.5385 8.9185 0.5386 0.5421 0.5422 8.9185 0.5436 8.9185 0.5424 0.5400 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9184 0.4611 0.4577 0.4617 -0.9190 0.4615 -0.9185 0.4614 0.4579 0.4578 -0.9185 0.4564 -0.9185 0.4576 0.4600 1.6229 0.8147 0.7746 0.8144 1.6224 0.8146 1.6226 0.8150 0.7744 0.7744 1.6227 0.7762 1.6219 0.7746 0.8165 1.6229 0.8147 0.7746 0.8144 1.6224 0.8146 1.6226 0.8150 0.7744 0.7744 1.6227 0.7762 1.6219 0.7746 0.8165 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6496 0.7757 0.1665 0.1658 0.1669 0.6481 0.6484 0.7755 0.1656 0.6503 0.7752 0.1651 0.7761 0.7756 0.6499 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004111457 -381.395164273650 0.05962 0.00570 0.06532 0.80384 0.01452 0.81836 -0.32581 -0.01019 -0.33599 0.88705 2.25471 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.0013,.4795,2.2087;-.6197,-.1271,1.7357;-.574,1.0389,2.743;-1.1151,-1.4328,.0664;-.1275,-1.9042,-1.2376;.3082,-1.0609,-1.5095;1.0442,.411,-1.9464;.9727,1.0137,-1.1686;-.7341,-2.1066,-1.9568;1.9816,.203,-2.0054;-1.6667,-1.1286,.8271;-2.2891,-.5032,.4428;.8558,2.0549,.188;1.7705,2.2668,.3984;.5551,1.4891,.9377; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.8723412122 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 3.270e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.0013,.4795,2.2087;-.6197,-.1271,1.7357;-.574,1.0389,2.743;-1.1151,-1.4328,.0664;-.1275,-1.9042,-1.2376;.3082,-1.0609,-1.5095;1.0442,.411,-1.9464;.9727,1.0137,-1.1686;-.7341,-2.1066,-1.9568;1.9816,.203,-2.0054;-1.6667,-1.1286,.8271;-2.2891,-.5032,.4428;.8558,2.0549,.188;1.7705,2.2668,.3984;.5551,1.4891,.9377; 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 1116 GEPOL Volume 591.9816 GEPOL Surface-area 499.3054 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42706912 207.87234121 -589.29941033 -939.67030417 350.37089384 -0.05109530 -760.50935984 379.08229072 2.00618541 25.000021664864 25.000021664864 50.000043329729 -25.062535020545 -2.231524544323 -27.294059564868 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0164 -530.0096 -530.0068 -530.0009 -529.9977 -30.4009 -30.0863 -30.0846 -29.5699 -29.5506 -15.9087 -15.8488 -15.8127 -15.7759 -15.7536 -12.9249 -12.8860 -12.1709 -12.0204 -11.6286 -10.0288 -9.9352 -9.9044 -9.8822 -9.8377 3.3832 4.5156 4.5842 5.5866 5.6319 7.6292 8.6156 8.8021 9.9538 10.0211 22.4313 22.7891 23.5811 24.0496 24.5048 25.1038 25.2229 26.1676 26.5077 26.7842 27.4354 27.6239 28.1536 28.8980 29.5434 31.4283 31.5182 31.9566 32.6388 32.7795 33.1601 33.6700 34.1949 36.9670 37.2415 47.6721 47.7874 48.2301 48.2854 48.3904 48.5920 48.6380 48.6829 48.7603 48.8132 48.9643 48.9797 49.3947 49.4958 49.5156 51.7757 51.9479 53.6455 54.1850 54.3102 67.7595 68.5908 69.3231 69.7356 70.0349 74.1532 75.0230 75.2854 75.9492 76.1057 688.4591 688.4992 695.0359 695.1013 695.9229 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.918822 0.461376 0.457482 0.461906 -0.919248 0.461776 -0.918402 0.461491 0.457842 0.457930 -0.918813 0.456418 -0.918458 0.457606 0.459915 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9188 0.5386 0.5425 0.5381 8.9192 0.5382 8.9184 0.5385 0.5422 0.5421 8.9188 0.5436 8.9185 0.5424 0.5401 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9188 0.4614 0.4575 0.4619 -0.9192 0.4618 -0.9184 0.4615 0.4578 0.4579 -0.9188 0.4564 -0.9185 0.4576 0.4599 1.6224 0.8144 0.7748 0.8143 1.6224 0.8143 1.6230 0.8149 0.7744 0.7743 1.6224 0.7761 1.6221 0.7746 0.8166 1.6224 0.8144 0.7748 0.8143 1.6224 0.8143 1.6230 0.8149 0.7744 0.7743 1.6224 0.7761 1.6221 0.7746 0.8166 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6486 0.7759 0.1666 0.1664 0.1676 0.6472 0.6474 0.7755 0.1663 0.6500 0.7750 0.1653 0.7759 0.7756 0.6499 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004107627 -381.395180726850 0.03908 0.00657 0.04565 0.79530 0.01489 0.81019 -0.32955 -0.01465 -0.34420 0.88146 2.24050 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.0013,.4795,2.2087;-.6197,-.1271,1.7357;-.574,1.0389,2.743;-1.1151,-1.4328,.0664;-.1275,-1.9042,-1.2376;.3082,-1.0609,-1.5095;1.0442,.411,-1.9464;.9727,1.0137,-1.1686;-.7341,-2.1066,-1.9568;1.9816,.203,-2.0054;-1.6667,-1.1286,.8271;-2.2891,-.5032,.4428;.8558,2.0549,.188;1.7705,2.2668,.3984;.5551,1.4891,.9377; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.8723412122 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 3.270e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.0013,.4795,2.2087;-.6197,-.1271,1.7357;-.574,1.0389,2.743;-1.1151,-1.4328,.0664;-.1275,-1.9042,-1.2376;.3082,-1.0609,-1.5095;1.0442,.411,-1.9464;.9727,1.0137,-1.1686;-.7341,-2.1066,-1.9568;1.9816,.203,-2.0054;-1.6667,-1.1286,.8271;-2.2891,-.5032,.4428;.8558,2.0549,.188;1.7705,2.2668,.3984;.5551,1.4891,.9377; 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 1116 GEPOL Volume 591.9816 GEPOL Surface-area 499.3054 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42705795 207.87234121 -589.29939916 -939.66966190 350.37026275 -0.05109468 -760.50864128 379.08158334 2.00618726 25.000021664916 25.000021664916 50.000043329831 -25.062514592591 -2.231523791756 -27.294038384347 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.0171 -530.0102 -530.0052 -529.9974 -529.9955 -30.4005 -30.0856 -30.0844 -29.5698 -29.5498 -15.9082 -15.8488 -15.8125 -15.7756 -15.7531 -12.9248 -12.8854 -12.1707 -12.0198 -11.6282 -10.0283 -9.9349 -9.9046 -9.8815 -9.8370 3.3833 4.5157 4.5845 5.5868 5.6319 7.6293 8.6159 8.8022 9.9539 10.0216 22.4316 22.7891 23.5813 24.0497 24.5053 25.1039 25.2232 26.1681 26.5079 26.7843 27.4359 27.6240 28.1539 28.8984 29.5435 31.4285 31.5185 31.9570 32.6393 32.7797 33.1606 33.6703 34.1953 36.9671 37.2420 47.6726 47.7876 48.2305 48.2856 48.3908 48.5923 48.6382 48.6832 48.7602 48.8135 48.9648 48.9801 49.3949 49.4962 49.5161 51.7759 51.9482 53.6458 54.1855 54.3103 67.7598 68.5909 69.3236 69.7358 70.0350 74.1534 75.0234 75.2856 75.9493 76.1062 688.4607 688.4997 695.0369 695.1024 695.9239 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.918775 0.461362 0.457449 0.461894 -0.919230 0.461778 -0.918411 0.461494 0.457825 0.457936 -0.918795 0.456418 -0.918467 0.457605 0.459917 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9188 0.5386 0.5426 0.5381 8.9192 0.5382 8.9184 0.5385 0.5422 0.5421 8.9188 0.5436 8.9185 0.5424 0.5401 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9188 0.4614 0.4574 0.4619 -0.9192 0.4618 -0.9184 0.4615 0.4578 0.4579 -0.9188 0.4564 -0.9185 0.4576 0.4599 1.6224 0.8144 0.7749 0.8143 1.6224 0.8143 1.6230 0.8149 0.7744 0.7743 1.6224 0.7761 1.6220 0.7746 0.8166 1.6224 0.8144 0.7749 0.8143 1.6224 0.8143 1.6230 0.8149 0.7744 0.7743 1.6224 0.7761 1.6220 0.7746 0.8166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6486 0.7759 0.1666 0.1664 0.1676 0.6472 0.6474 0.7755 0.1663 0.6500 0.7750 0.1653 0.7759 0.7756 0.6499 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004107627 -381.395169550247 0.03908 0.00674 0.04582 0.79530 0.01492 0.81022 -0.32955 -0.01464 -0.34419 0.88149 2.24057