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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6743,.531,.2825;2.0538,1.0851,-.252;3.5228,.9837,.2635;-2.672,1.6005,-1.0323;-2.8691,-1.847,-.8405;2.3152,-1.1187,-.4957;.7745,1.8564,-1.0925;.4194,1.0701,-1.5606;-.7641,1.9648,1.2853;-.7361,2.7569,1.8302;.1849,1.9842,-.3274;-.2152,1.2837,1.7523;-2.1193,-1.2851,-.6225;-2.4894,-.3888,-.4257;-2.9151,1.2253,-.1793;-2.1947,1.5187,.4197;1.8883,-1.9182,-.8526;1.2173,-2.134,-.1807;-.0106,-.4837,-2.3506;-.8134,-.7622,-1.877;.6947,-1.0164,-1.9311;-.1869,-2.1191,1.0704;-.9522,-1.8554,.5114;-.4493,-2.9314,1.5139;.8259,.1088,2.3651;1.5844,.275,1.7758;.4347,-.7141,2.0102; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.6145823349 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 3.139e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6743,.531,.2825;2.0538,1.0851,-.252;3.5228,.9837,.2635;-2.672,1.6005,-1.0323;-2.8691,-1.847,-.8405;2.3152,-1.1187,-.4957;.7745,1.8564,-1.0925;.4194,1.0701,-1.5606;-.7641,1.9648,1.2853;-.7361,2.7569,1.8302;.1849,1.9842,-.3274;-.2152,1.2837,1.7523;-2.1193,-1.2851,-.6225;-2.4894,-.3888,-.4257;-2.9151,1.2253,-.1793;-2.1947,1.5187,.4197;1.8883,-1.9182,-.8526;1.2173,-2.134,-.1807;-.0106,-.4837,-2.3506;-.8134,-.7622,-1.877;.6947,-1.0164,-1.9311;-.1869,-2.1191,1.0704;-.9522,-1.8554,.5114;-.4493,-2.9314,1.5139;.8259,.1088,2.3651;1.5844,.275,1.7758;.4347,-.7141,2.0102; 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 1944 GEPOL Volume 1039.0006 GEPOL Surface-area 812.1443 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59725565 617.61458233 -1304.21183798 -2177.29579890 873.08396092 -0.06967734 -1368.86140207 682.26414642 2.00635107 44.999871068441 44.999871068441 89.999742136882 -45.099532892484 -4.025139612744 -49.124672505228 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3237 -530.3116 -530.2873 -530.2025 -530.1735 -529.9142 -529.8039 -529.7864 -529.7765 -30.6110 -30.3570 -30.3030 -30.1499 -29.8924 -29.8262 -29.6874 -29.5992 -29.3262 -16.2958 -16.1671 -16.1230 -16.1020 -15.9791 -15.7513 -15.6705 -15.5490 -15.4666 -13.5721 -13.2903 -12.7166 -12.5173 -12.3116 -12.0081 -11.8448 -11.7378 -11.2110 -10.2740 -10.2092 -10.1438 -10.0998 -10.0515 -9.8697 -9.8085 -9.7786 -9.6606 2.7507 4.0452 4.1346 4.7016 5.3323 5.6535 6.5420 6.6502 7.4539 7.9030 8.4754 8.7855 8.9371 9.2582 9.4849 9.6093 9.9314 10.0550 22.2588 22.5474 22.8192 23.2050 23.5840 24.1101 24.2615 24.4217 24.5497 24.9872 25.1477 25.3467 25.6985 26.2527 26.6056 26.9483 27.1159 27.5144 27.6551 28.1444 28.5274 28.8347 28.9865 29.9063 30.2286 30.4835 30.7414 31.1486 31.2215 31.8062 32.3236 32.5071 32.7986 33.1362 33.2941 33.9113 34.1852 34.3067 34.9510 36.3178 37.5506 38.0841 38.9310 39.8008 40.1946 46.1827 47.4139 48.0357 48.1764 48.2561 48.3020 48.3490 48.3776 48.4716 48.5713 48.6504 48.6598 48.6838 48.7300 48.7463 48.7619 48.9120 49.0182 49.0751 49.1108 49.2437 49.4577 49.5947 49.9821 50.4109 51.0642 51.6972 52.7412 53.2641 53.7029 54.3096 54.4794 54.5830 54.7661 55.4280 55.8905 68.0170 68.2919 68.9729 69.3132 69.4925 69.9507 70.2414 70.3829 70.9118 73.8435 74.0952 74.4597 74.6164 74.7692 74.9627 75.1722 75.5960 75.8363 686.6756 688.4283 691.7942 693.4541 693.7505 694.8264 695.6220 695.8070 696.6374 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903440 0.462406 0.466931 0.460636 0.470632 0.448909 -0.946793 0.447781 -0.903786 0.469422 0.451355 0.469206 -0.901242 0.473325 -0.910269 0.470667 -0.940728 0.447977 -0.942231 0.448273 0.442224 -0.896899 0.475109 0.469464 -0.939630 0.452380 0.458320 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9034 0.5376 0.5331 0.5394 0.5294 0.5511 8.9468 0.5522 8.9038 0.5306 0.5486 0.5308 8.9012 0.5267 8.9103 0.5293 8.9407 0.5520 8.9422 0.5517 0.5578 8.8969 0.5249 0.5305 8.9396 0.5476 0.5417 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9034 0.4624 0.4669 0.4606 0.4706 0.4489 -0.9468 0.4478 -0.9038 0.4694 0.4514 0.4692 -0.9012 0.4733 -0.9103 0.4707 -0.9407 0.4480 -0.9422 0.4483 0.4422 -0.8969 0.4751 0.4695 -0.9396 0.4524 0.4583 1.6737 0.8130 0.7677 0.7727 0.7639 0.8209 1.5928 0.8283 1.6792 0.7647 0.8188 0.8078 1.6843 0.8005 1.6413 0.8014 1.5956 0.8206 1.5934 0.8206 0.8324 1.6890 0.7961 0.7648 1.6096 0.8172 0.8126 1.6737 0.8130 0.7677 0.7727 0.7639 0.8209 1.5928 0.8283 1.6792 0.7647 0.8188 0.8078 1.6843 0.8005 1.6413 0.8014 1.5956 0.8206 1.5934 0.8206 0.8324 1.6890 0.7961 0.7648 1.6096 0.8172 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6310 0.7648 0.1206 0.1203 0.1773 0.7716 0.7616 0.7009 0.6721 0.6961 0.1567 0.7624 0.1191 0.6203 0.1372 0.1837 0.6243 0.1142 0.1460 0.1743 0.6629 0.7044 0.1474 0.1162 0.7054 0.6861 0.6450 0.7628 0.1293 0.6965 0.6843 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010941997 -686.524423547159 -1.08050 -0.39317 -1.47368 0.02451 -0.00540 0.01911 1.11728 0.32141 1.43869 2.05959 5.23507 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6747,.5307,.2823;2.0524,1.0867,-.2482;3.5225,.9848,.2639;-2.6803,1.6046,-1.0293;-2.8659,-1.8462,-.8467;2.3147,-1.1191,-.4968;.7742,1.8564,-1.0932;.4213,1.0723,-1.5668;-.7649,1.9635,1.2868;-.7324,2.7598,1.8258;.1826,1.9788,-.3289;-.2116,1.2861,1.7541;-2.1174,-1.2845,-.6232;-2.4889,-.3896,-.4229;-2.916,1.223,-.1768;-2.1947,1.5183,.4203;1.8888,-1.9201,-.8516;1.2162,-2.1334,-.1806;-.0091,-.4844,-2.3518;-.8122,-.7594,-1.8766;.6947,-1.0187,-1.9319;-.1867,-2.1202,1.0716;-.9508,-1.8563,.5108;-.4511,-2.9314,1.5162;.8264,.1076,2.3667;1.584,.2736,1.7759;.4322,-.7134,2.0107; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.5104743023 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 3.134e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6747,.5307,.2823;2.0524,1.0867,-.2482;3.5225,.9848,.2639;-2.6803,1.6046,-1.0293;-2.8659,-1.8462,-.8467;2.3147,-1.1191,-.4968;.7742,1.8564,-1.0932;.4213,1.0723,-1.5668;-.7649,1.9635,1.2868;-.7324,2.7598,1.8258;.1826,1.9788,-.3289;-.2116,1.2861,1.7541;-2.1174,-1.2845,-.6232;-2.4889,-.3896,-.4229;-2.916,1.223,-.1768;-2.1947,1.5183,.4203;1.8888,-1.9201,-.8516;1.2162,-2.1334,-.1806;-.0091,-.4844,-2.3518;-.8122,-.7594,-1.8766;.6947,-1.0187,-1.9319;-.1867,-2.1202,1.0716;-.9508,-1.8563,.5108;-.4511,-2.9314,1.5162;.8264,.1076,2.3667;1.584,.2736,1.7759;.4322,-.7134,2.0107; 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 1942 GEPOL Volume 1039.2355 GEPOL Surface-area 812.3522 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59717722 617.51047430 -1304.10765152 -2177.08769756 872.98004604 -0.06973234 -1368.85760156 682.26042435 2.00635645 44.999873112004 44.999873112004 89.999746224007 -45.099192499588 -4.025072773147 -49.124265272735 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 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3196 -530.3174 -530.2835 -530.2031 -530.1773 -529.9149 -529.8071 -529.7846 -529.7745 -30.6093 -30.3549 -30.3019 -30.1492 -29.8920 -29.8245 -29.6874 -29.5985 -29.3267 -16.2959 -16.1663 -16.1207 -16.0983 -15.9820 -15.7487 -15.6705 -15.5478 -15.4678 -13.5695 -13.2894 -12.7157 -12.5187 -12.3100 -12.0074 -11.8467 -11.7350 -11.2125 -10.2752 -10.2075 -10.1434 -10.0997 -10.0499 -9.8707 -9.8117 -9.7781 -9.6585 2.7498 4.0440 4.1328 4.7012 5.3313 5.6473 6.5398 6.6438 7.4555 7.9048 8.4762 8.7842 8.9351 9.2541 9.4824 9.6051 9.9306 10.0608 22.2626 22.5512 22.8184 23.2112 23.5870 24.1136 24.2642 24.4218 24.5541 24.9812 25.1499 25.3510 25.7000 26.2492 26.6020 26.9459 27.1080 27.5131 27.6591 28.1407 28.5264 28.8328 28.9868 29.9076 30.2244 30.4891 30.7415 31.1436 31.2182 31.8037 32.3156 32.5006 32.7970 33.1324 33.2976 33.9036 34.1695 34.3116 34.9461 36.3265 37.5564 38.0707 38.9402 39.8008 40.2122 46.1799 47.4109 48.0363 48.1784 48.2548 48.3012 48.3523 48.3795 48.4720 48.5722 48.6527 48.6577 48.6876 48.7293 48.7455 48.7648 48.9138 49.0162 49.0745 49.1096 49.2413 49.4527 49.5983 49.9812 50.4243 51.0679 51.6926 52.7446 53.2611 53.7075 54.3143 54.4698 54.5863 54.7643 55.4319 55.9073 68.0188 68.2954 68.9803 69.3069 69.4907 69.9435 70.2425 70.3743 70.9043 73.8295 74.0915 74.4590 74.6098 74.7689 74.9695 75.1788 75.5955 75.8311 686.6754 688.4321 691.8002 693.4509 693.7473 694.8264 695.6199 695.8021 696.6275 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903417 0.462353 0.466946 0.460685 0.470605 0.448854 -0.946695 0.447795 -0.903785 0.469398 0.451268 0.469177 -0.901251 0.473475 -0.910353 0.470816 -0.940741 0.447940 -0.942182 0.448233 0.442092 -0.896934 0.475148 0.469516 -0.939561 0.452346 0.458274 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9034 0.5376 0.5331 0.5393 0.5294 0.5511 8.9467 0.5522 8.9038 0.5306 0.5487 0.5308 8.9013 0.5265 8.9104 0.5292 8.9407 0.5521 8.9422 0.5518 0.5579 8.8969 0.5249 0.5305 8.9396 0.5477 0.5417 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9034 0.4624 0.4669 0.4607 0.4706 0.4489 -0.9467 0.4478 -0.9038 0.4694 0.4513 0.4692 -0.9013 0.4735 -0.9104 0.4708 -0.9407 0.4479 -0.9422 0.4482 0.4421 -0.8969 0.4751 0.4695 -0.9396 0.4523 0.4583 1.6737 0.8131 0.7677 0.7726 0.7639 0.8210 1.5929 0.8283 1.6790 0.7647 0.8188 0.8079 1.6844 0.8003 1.6412 0.8012 1.5955 0.8207 1.5935 0.8207 0.8325 1.6890 0.7961 0.7647 1.6097 0.8172 0.8126 1.6737 0.8131 0.7677 0.7726 0.7639 0.8210 1.5929 0.8283 1.6790 0.7647 0.8188 0.8079 1.6844 0.8003 1.6412 0.8012 1.5955 0.8207 1.5935 0.8207 0.8325 1.6890 0.7961 0.7647 1.6097 0.8172 0.8126 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6311 0.7648 0.1205 0.1202 0.1772 0.7717 0.7616 0.7011 0.6723 0.6962 0.1565 0.7625 0.1190 0.6204 0.1371 0.1836 0.6241 0.1144 0.1460 0.1743 0.6628 0.7043 0.1472 0.1162 0.7053 0.6864 0.6449 0.7627 0.1293 0.6965 0.6843 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010937889 -686.524379544745 -1.08822 -0.39432 -1.48253 0.04435 -0.00459 0.03976 1.10502 0.32097 1.42599 2.05741 5.22951 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6736,.532,.2836;2.053,1.0843,-.2524;3.5216,.9859,.2644;-2.6809,1.6048,-1.0275;-2.8638,-1.8458,-.8484;2.3149,-1.1198,-.4951;.773,1.856,-1.0952;.4183,1.0702,-1.5644;-.764,1.9641,1.2858;-.7306,2.7596,1.826;.184,1.9813,-.3295;-.2137,1.2845,1.7533;-2.1163,-1.2833,-.6235;-2.4888,-.3883,-.4254;-2.9167,1.2234,-.175;-2.195,1.5177,.4221;1.8882,-1.9197,-.8515;1.2163,-2.1344,-.1801;-.009,-.4847,-2.3535;-.8113,-.7608,-1.8776;.6957,-1.0175,-1.9334;-.1869,-2.1202,1.072;-.9509,-1.8554,.5117;-.4519,-2.9314,1.5164;.8259,.108,2.3673;1.5842,.2741,1.7775;.4337,-.7144,2.012; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.4957761992 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 3.136e-02 Time for diagonalization 0.009 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 0.022 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6736,.532,.2836;2.053,1.0843,-.2524;3.5216,.9859,.2644;-2.6809,1.6048,-1.0275;-2.8638,-1.8458,-.8484;2.3149,-1.1198,-.4951;.773,1.856,-1.0952;.4183,1.0702,-1.5644;-.764,1.9641,1.2858;-.7306,2.7596,1.826;.184,1.9813,-.3295;-.2137,1.2845,1.7533;-2.1163,-1.2833,-.6235;-2.4888,-.3883,-.4254;-2.9167,1.2234,-.175;-2.195,1.5177,.4221;1.8882,-1.9197,-.8515;1.2163,-2.1344,-.1801;-.009,-.4847,-2.3535;-.8113,-.7608,-1.8776;.6957,-1.0175,-1.9334;-.1869,-2.1202,1.072;-.9509,-1.8554,.5117;-.4519,-2.9314,1.5164;.8259,.108,2.3673;1.5842,.2741,1.7775;.4337,-.7144,2.012; 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 1943 GEPOL Volume 1039.2032 GEPOL Surface-area 812.4089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59724789 617.49577620 -1304.09302409 -2177.06099590 872.96797181 -0.06971908 -1368.85919360 682.26194571 2.00635431 44.999872252779 44.999872252779 89.999744505557 -45.099121417000 -4.025060146601 -49.124181563600 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 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3223 -530.3156 -530.2908 -530.2046 -530.1766 -529.9163 -529.8040 -529.7904 -529.7732 -30.6099 -30.3555 -30.3024 -30.1494 -29.8926 -29.8253 -29.6876 -29.5994 -29.3273 -16.2947 -16.1664 -16.1219 -16.0993 -15.9821 -15.7493 -15.6710 -15.5476 -15.4672 -13.5698 -13.2901 -12.7151 -12.5168 -12.3119 -12.0104 -11.8458 -11.7369 -11.2123 -10.2740 -10.2099 -10.1438 -10.1006 -10.0514 -9.8705 -9.8095 -9.7786 -9.6604 2.7497 4.0432 4.1330 4.7008 5.3317 5.6470 6.5397 6.6437 7.4530 7.9049 8.4743 8.7816 8.9343 9.2507 9.4835 9.6041 9.9285 10.0578 22.2584 22.5511 22.8182 23.2094 23.5853 24.1117 24.2643 24.4219 24.5477 24.9822 25.1504 25.3485 25.7028 26.2527 26.6028 26.9465 27.1119 27.5128 27.6595 28.1406 28.5221 28.8316 28.9884 29.9071 30.2237 30.4898 30.7372 31.1398 31.2148 31.8043 32.3183 32.4997 32.7958 33.1301 33.2949 33.9040 34.1735 34.3027 34.9454 36.3147 37.5479 38.0737 38.9390 39.8056 40.2080 46.1793 47.4126 48.0376 48.1783 48.2552 48.3020 48.3511 48.3790 48.4704 48.5712 48.6528 48.6611 48.6838 48.7282 48.7462 48.7626 48.9147 49.0172 49.0745 49.1090 49.2428 49.4571 49.5924 49.9804 50.4142 51.0607 51.6898 52.7402 53.2639 53.7021 54.3138 54.4728 54.5846 54.7626 55.4339 55.8972 68.0163 68.2911 68.9683 69.3065 69.4836 69.9409 70.2312 70.3752 70.9042 73.8356 74.0909 74.4365 74.6118 74.7557 74.9682 75.1730 75.5916 75.8358 686.6720 688.4283 691.7940 693.4449 693.7412 694.8225 695.6211 695.8003 696.6260 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903384 0.462297 0.466952 0.460699 0.470612 0.448863 -0.946747 0.447818 -0.903802 0.469444 0.451180 0.469174 -0.901242 0.473500 -0.910330 0.470779 -0.940684 0.447962 -0.942197 0.448253 0.442105 -0.896917 0.475123 0.469502 -0.939597 0.452354 0.458284 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9034 0.5377 0.5330 0.5393 0.5294 0.5511 8.9467 0.5522 8.9038 0.5306 0.5488 0.5308 8.9012 0.5265 8.9103 0.5292 8.9407 0.5520 8.9422 0.5517 0.5579 8.8969 0.5249 0.5305 8.9396 0.5476 0.5417 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9034 0.4623 0.4670 0.4607 0.4706 0.4489 -0.9467 0.4478 -0.9038 0.4694 0.4512 0.4692 -0.9012 0.4735 -0.9103 0.4708 -0.9407 0.4480 -0.9422 0.4483 0.4421 -0.8969 0.4751 0.4695 -0.9396 0.4524 0.4583 1.6737 0.8131 0.7677 0.7726 0.7639 0.8209 1.5928 0.8283 1.6791 0.7646 0.8189 0.8079 1.6845 0.8003 1.6412 0.8012 1.5955 0.8207 1.5935 0.8207 0.8325 1.6890 0.7961 0.7647 1.6096 0.8172 0.8126 1.6737 0.8131 0.7677 0.7726 0.7639 0.8209 1.5928 0.8283 1.6791 0.7646 0.8189 0.8079 1.6845 0.8003 1.6412 0.8012 1.5955 0.8207 1.5935 0.8207 0.8325 1.6890 0.7961 0.7647 1.6096 0.8172 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6313 0.7648 0.1203 0.1202 0.1771 0.7716 0.7616 0.7012 0.6722 0.6963 0.1566 0.7624 0.1190 0.6205 0.1371 0.1836 0.6241 0.1145 0.1460 0.1743 0.6628 0.7044 0.1471 0.1162 0.7052 0.6865 0.6450 0.7627 0.1293 0.6965 0.6843 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010937045 -686.524458963064 -1.08306 -0.39392 -1.47698 0.03631 -0.00533 0.03098 1.10659 0.32121 1.42780 2.05452 5.22217 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6731,.5315,.2824;2.0517,1.0863,-.2499;3.5208,.9858,.2644;-2.6801,1.6038,-1.0258;-2.8627,-1.8445,-.8493;2.3146,-1.1205,-.4959;.7716,1.856,-1.0952;.4192,1.0703,-1.5664;-.7636,1.9641,1.286;-.7295,2.7599,1.8254;.1803,1.9795,-.331;-.2135,1.2845,1.7537;-2.1147,-1.2823,-.6254;-2.4868,-.3873,-.4258;-2.9172,1.2235,-.1733;-2.1958,1.5175,.4242;1.888,-1.9211,-.8507;1.2164,-2.1348,-.1788;-.0079,-.485,-2.3546;-.8108,-.7604,-1.8792;.696,-1.0185,-1.9342;-.1877,-2.1196,1.0726;-.9515,-1.8558,.5115;-.4522,-2.9308,1.517;.8266,.1081,2.3678;1.5847,.2735,1.7776;.4336,-.7139,2.0128; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.4989359112 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 3.137e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.036 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6731,.5315,.2824;2.0517,1.0863,-.2499;3.5208,.9858,.2644;-2.6801,1.6038,-1.0258;-2.8627,-1.8445,-.8493;2.3146,-1.1205,-.4959;.7716,1.856,-1.0952;.4192,1.0703,-1.5664;-.7636,1.9641,1.286;-.7295,2.7599,1.8254;.1803,1.9795,-.331;-.2135,1.2845,1.7537;-2.1147,-1.2823,-.6254;-2.4868,-.3873,-.4258;-2.9172,1.2235,-.1733;-2.1958,1.5175,.4242;1.888,-1.9211,-.8507;1.2164,-2.1348,-.1788;-.0079,-.485,-2.3546;-.8108,-.7604,-1.8792;.696,-1.0185,-1.9342;-.1877,-2.1196,1.0726;-.9515,-1.8558,.5115;-.4522,-2.9308,1.517;.8266,.1081,2.3678;1.5847,.2735,1.7776;.4336,-.7139,2.0128; 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 1941 GEPOL Volume 1039.2311 GEPOL Surface-area 812.4336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59723652 617.49893591 -1304.09617243 -2177.06523840 872.96906597 -0.06974167 -1368.86021895 682.26298242 2.00635276 44.999873747573 44.999873747573 89.999747495145 -45.099293312963 -4.025066857974 -49.124360170938 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3223 -530.3186 -530.2844 -530.2049 -530.1796 -529.9146 -529.8038 -529.7842 -529.7748 -30.6108 -30.3557 -30.3035 -30.1498 -29.8933 -29.8255 -29.6871 -29.5993 -29.3271 -16.2954 -16.1659 -16.1224 -16.0995 -15.9834 -15.7487 -15.6704 -15.5470 -15.4678 -13.5694 -13.2898 -12.7175 -12.5180 -12.3105 -12.0093 -11.8465 -11.7362 -11.2125 -10.2744 -10.2091 -10.1443 -10.1008 -10.0529 -9.8697 -9.8095 -9.7777 -9.6592 2.7497 4.0433 4.1338 4.7009 5.3330 5.6474 6.5390 6.6456 7.4552 7.9042 8.4733 8.7817 8.9344 9.2509 9.4830 9.6042 9.9279 10.0568 22.2585 22.5504 22.8180 23.2099 23.5848 24.1125 24.2636 24.4199 24.5476 24.9839 25.1511 25.3493 25.7052 26.2544 26.6018 26.9477 27.1106 27.5136 27.6579 28.1411 28.5192 28.8323 28.9916 29.9077 30.2244 30.4969 30.7373 31.1383 31.2121 31.8066 32.3166 32.4931 32.7944 33.1314 33.2946 33.9025 34.1738 34.3021 34.9467 36.3223 37.5482 38.0746 38.9373 39.8034 40.2100 46.1809 47.4126 48.0376 48.1784 48.2552 48.3007 48.3497 48.3791 48.4704 48.5710 48.6526 48.6591 48.6836 48.7271 48.7456 48.7619 48.9148 49.0179 49.0747 49.1100 49.2430 49.4563 49.5937 49.9817 50.4099 51.0615 51.6878 52.7409 53.2629 53.7017 54.3151 54.4704 54.5857 54.7611 55.4360 55.9020 68.0146 68.2871 68.9683 69.3091 69.4816 69.9359 70.2343 70.3731 70.9089 73.8337 74.0829 74.4433 74.6134 74.7553 74.9677 75.1723 75.5887 75.8360 686.6730 688.4282 691.7960 693.4436 693.7367 694.8212 695.6233 695.7984 696.6259 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903341 0.462253 0.466945 0.460721 0.470617 0.448822 -0.946809 0.447733 -0.903728 0.469425 0.451211 0.469157 -0.901183 0.473463 -0.910309 0.470778 -0.940672 0.447949 -0.942199 0.448291 0.442110 -0.896928 0.475120 0.469495 -0.939558 0.452359 0.458277 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9033 0.5377 0.5331 0.5393 0.5294 0.5512 8.9468 0.5523 8.9037 0.5306 0.5488 0.5308 8.9012 0.5265 8.9103 0.5292 8.9407 0.5521 8.9422 0.5517 0.5579 8.8969 0.5249 0.5305 8.9396 0.5476 0.5417 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9033 0.4623 0.4669 0.4607 0.4706 0.4488 -0.9468 0.4477 -0.9037 0.4694 0.4512 0.4692 -0.9012 0.4735 -0.9103 0.4708 -0.9407 0.4479 -0.9422 0.4483 0.4421 -0.8969 0.4751 0.4695 -0.9396 0.4524 0.4583 1.6737 0.8132 0.7677 0.7726 0.7639 0.8209 1.5927 0.8284 1.6792 0.7647 0.8189 0.8079 1.6846 0.8004 1.6413 0.8012 1.5955 0.8207 1.5935 0.8206 0.8324 1.6890 0.7961 0.7647 1.6097 0.8172 0.8126 1.6737 0.8132 0.7677 0.7726 0.7639 0.8209 1.5927 0.8284 1.6792 0.7647 0.8189 0.8079 1.6846 0.8004 1.6413 0.8012 1.5955 0.8207 1.5935 0.8206 0.8324 1.6890 0.7961 0.7647 1.6097 0.8172 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6315 0.7648 0.1203 0.1202 0.1770 0.7716 0.7616 0.7013 0.6722 0.6963 0.1567 0.7624 0.1190 0.6205 0.1371 0.1835 0.6240 0.1147 0.1460 0.1744 0.6628 0.7044 0.1469 0.1162 0.7051 0.6866 0.6450 0.7627 0.1292 0.6966 0.6843 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010937021 -686.524449679401 -1.08387 -0.39444 -1.47831 0.03670 -0.00507 0.03163 1.10795 0.32173 1.42968 2.05679 5.22795 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6716,.5325,.2829;2.0504,1.0853,-.2515;3.519,.9872,.2641;-2.685,1.6062,-1.0215;-2.8584,-1.8427,-.8553;2.314,-1.1218,-.4938;.769,1.8555,-1.0968;.4173,1.0702,-1.5691;-.7631,1.9634,1.2869;-.7268,2.7614,1.8229;.1782,1.977,-.3319;-.2111,1.2858,1.7551;-2.1113,-1.2809,-.6278;-2.4844,-.3868,-.4259;-2.9175,1.2218,-.1695;-2.1957,1.5174,.4267;1.8885,-1.9226,-.8492;1.2151,-2.1359,-.179;-.0061,-.4862,-2.3573;-.809,-.76,-1.8807;.6973,-1.0197,-1.9361;-.1883,-2.1198,1.0734;-.9514,-1.855,.5121;-.4546,-2.93,1.5187;.8272,.1074,2.3698;1.5845,.2736,1.7789;.4332,-.7136,2.0136; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.4736339286 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 3.134e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6716,.5325,.2829;2.0504,1.0853,-.2515;3.519,.9872,.2641;-2.685,1.6062,-1.0215;-2.8584,-1.8427,-.8553;2.314,-1.1218,-.4938;.769,1.8555,-1.0968;.4173,1.0702,-1.5691;-.7631,1.9634,1.2869;-.7268,2.7614,1.8229;.1782,1.977,-.3319;-.2111,1.2858,1.7551;-2.1113,-1.2809,-.6278;-2.4844,-.3868,-.4259;-2.9175,1.2218,-.1695;-2.1957,1.5174,.4267;1.8885,-1.9226,-.8492;1.2151,-2.1359,-.179;-.0061,-.4862,-2.3573;-.809,-.76,-1.8807;.6973,-1.0197,-1.9361;-.1883,-2.1198,1.0734;-.9514,-1.855,.5121;-.4546,-2.93,1.5187;.8272,.1074,2.3698;1.5845,.2736,1.7789;.4332,-.7136,2.0136; 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 1943 GEPOL Volume 1039.3011 GEPOL Surface-area 812.5337 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59720718 617.47363393 -1304.07084111 -2177.01329677 872.94245566 -0.06979339 -1368.86047759 682.26327041 2.00635229 44.999873820331 44.999873820331 89.999747640662 -45.099360740343 -4.025054875644 -49.124415615987 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3226 -530.3151 -530.2895 -530.2063 -530.1759 -529.9154 -529.8002 -529.7880 -529.7723 -30.6111 -30.3564 -30.3035 -30.1499 -29.8934 -29.8254 -29.6867 -29.6000 -29.3271 -16.2957 -16.1667 -16.1215 -16.0991 -15.9841 -15.7470 -15.6710 -15.5473 -15.4686 -13.5677 -13.2904 -12.7188 -12.5156 -12.3111 -12.0100 -11.8464 -11.7354 -11.2137 -10.2733 -10.2103 -10.1447 -10.1019 -10.0510 -9.8709 -9.8095 -9.7774 -9.6587 2.7500 4.0434 4.1343 4.7013 5.3341 5.6436 6.5391 6.6430 7.4577 7.9068 8.4731 8.7799 8.9346 9.2461 9.4847 9.6022 9.9274 10.0610 22.2562 22.5521 22.8200 23.2120 23.5853 24.1139 24.2657 24.4210 24.5447 24.9822 25.1517 25.3513 25.7092 26.2544 26.6022 26.9467 27.1090 27.5134 27.6592 28.1409 28.5163 28.8298 28.9972 29.9111 30.2239 30.5052 30.7340 31.1355 31.2057 31.8086 32.3149 32.4853 32.7943 33.1327 33.2944 33.9014 34.1618 34.3019 34.9454 36.3286 37.5491 38.0698 38.9433 39.8086 40.2203 46.1802 47.4139 48.0392 48.1795 48.2547 48.3006 48.3488 48.3803 48.4696 48.5702 48.6536 48.6593 48.6827 48.7278 48.7456 48.7625 48.9174 49.0166 49.0740 49.1102 49.2435 49.4569 49.5936 49.9809 50.4105 51.0588 51.6822 52.7407 53.2617 53.6971 54.3178 54.4674 54.5896 54.7597 55.4412 55.9045 68.0188 68.2898 68.9703 69.3083 69.4786 69.9351 70.2348 70.3717 70.9067 73.8340 74.0822 74.4331 74.6122 74.7450 74.9742 75.1761 75.5876 75.8438 686.6721 688.4330 691.7992 693.4427 693.7295 694.8234 695.6287 695.7952 696.6210 -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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903271 0.462177 0.466961 0.460712 0.470613 0.448809 -0.946859 0.447692 -0.903735 0.469441 0.451190 0.469174 -0.901152 0.473506 -0.910256 0.470847 -0.940681 0.447923 -0.942201 0.448343 0.442035 -0.896912 0.475097 0.469486 -0.939551 0.452373 0.458241 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9033 0.5378 0.5330 0.5393 0.5294 0.5512 8.9469 0.5523 8.9037 0.5306 0.5488 0.5308 8.9012 0.5265 8.9103 0.5292 8.9407 0.5521 8.9422 0.5517 0.5580 8.8969 0.5249 0.5305 8.9396 0.5476 0.5418 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9033 0.4622 0.4670 0.4607 0.4706 0.4488 -0.9469 0.4477 -0.9037 0.4694 0.4512 0.4692 -0.9012 0.4735 -0.9103 0.4708 -0.9407 0.4479 -0.9422 0.4483 0.4420 -0.8969 0.4751 0.4695 -0.9396 0.4524 0.4582 1.6737 0.8133 0.7677 0.7726 0.7639 0.8209 1.5926 0.8284 1.6791 0.7646 0.8189 0.8079 1.6848 0.8003 1.6414 0.8012 1.5953 0.8207 1.5936 0.8206 0.8325 1.6889 0.7961 0.7647 1.6097 0.8172 0.8126 1.6737 0.8133 0.7677 0.7726 0.7639 0.8209 1.5926 0.8284 1.6791 0.7646 0.8189 0.8079 1.6848 0.8003 1.6414 0.8012 1.5953 0.8207 1.5936 0.8206 0.8325 1.6889 0.7961 0.7647 1.6097 0.8172 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6317 0.7648 0.1201 0.1202 0.1768 0.7716 0.7616 0.7015 0.6722 0.6963 0.1567 0.7624 0.1189 0.6206 0.1371 0.1835 0.6238 0.1150 0.1460 0.1745 0.6627 0.7045 0.1467 0.1162 0.7048 0.6869 0.6451 0.7628 0.1292 0.6966 0.6844 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010935725 -686.524436081241 -1.08826 -0.39531 -1.48356 0.04693 -0.00405 0.04288 1.10061 0.32190 1.42252 2.05581 5.22545 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6713,.5322,.2825;2.0495,1.086,-.2502;3.5186,.9872,.2641;-2.6851,1.6067,-1.021;-2.8577,-1.8425,-.8555;2.3142,-1.1219,-.4949;.7692,1.8551,-1.098;.4165,1.069,-1.5682;-.7624,1.9641,1.2862;-.7271,2.7606,1.8244;.1797,1.9787,-.3323;-.212,1.285,1.7541;-2.111,-1.2801,-.6279;-2.4848,-.3862,-.4265;-2.9179,1.2223,-.1691;-2.1955,1.5168,.427;1.8878,-1.9227,-.8492;1.2157,-2.1356,-.1776;-.0063,-.4866,-2.3576;-.8087,-.7617,-1.8809;.6979,-1.0194,-1.9371;-.1885,-2.1194,1.0742;-.951,-1.8548,.5117;-.4548,-2.9302,1.5183;.8269,.1079,2.3697;1.5845,.2735,1.779;.4338,-.7141,2.0148; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.4759088248 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 3.135e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.026 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6713,.5322,.2825;2.0495,1.086,-.2502;3.5186,.9872,.2641;-2.6851,1.6067,-1.021;-2.8577,-1.8425,-.8555;2.3142,-1.1219,-.4949;.7692,1.8551,-1.098;.4165,1.069,-1.5682;-.7624,1.9641,1.2862;-.7271,2.7606,1.8244;.1797,1.9787,-.3323;-.212,1.285,1.7541;-2.111,-1.2801,-.6279;-2.4848,-.3862,-.4265;-2.9179,1.2223,-.1691;-2.1955,1.5168,.427;1.8878,-1.9227,-.8492;1.2157,-2.1356,-.1776;-.0063,-.4866,-2.3576;-.8087,-.7617,-1.8809;.6979,-1.0194,-1.9371;-.1885,-2.1194,1.0742;-.951,-1.8548,.5117;-.4548,-2.9302,1.5183;.8269,.1079,2.3697;1.5845,.2735,1.779;.4338,-.7141,2.0148; 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 1942 GEPOL Volume 1039.2717 GEPOL Surface-area 812.5206 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59721542 617.47590882 -1304.07312424 -2177.02012392 872.94699968 -0.06977808 -1368.86008337 682.26286796 2.00635290 44.999875417254 44.999875417254 89.999750834508 -45.099319582645 -4.025056217332 -49.124375799977 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3225 -530.3161 -530.2854 -530.2033 -530.1781 -529.9157 -529.8026 -529.7860 -529.7742 -30.6108 -30.3557 -30.3028 -30.1494 -29.8932 -29.8251 -29.6864 -29.5995 -29.3269 -16.2947 -16.1661 -16.1219 -16.0977 -15.9826 -15.7474 -15.6715 -15.5461 -15.4691 -13.5677 -13.2905 -12.7186 -12.5160 -12.3105 -12.0102 -11.8460 -11.7360 -11.2129 -10.2735 -10.2093 -10.1441 -10.1007 -10.0520 -9.8703 -9.8094 -9.7774 -9.6589 2.7503 4.0435 4.1342 4.7019 5.3341 5.6440 6.5390 6.6426 7.4570 7.9062 8.4721 8.7808 8.9342 9.2476 9.4838 9.6016 9.9283 10.0594 22.2545 22.5513 22.8184 23.2098 23.5849 24.1131 24.2669 24.4199 24.5453 24.9821 25.1522 25.3496 25.7093 26.2558 26.6002 26.9473 27.1097 27.5150 27.6598 28.1405 28.5139 28.8309 28.9987 29.9103 30.2234 30.5065 30.7345 31.1356 31.2060 31.8093 32.3162 32.4875 32.7926 33.1313 33.2929 33.9011 34.1689 34.2990 34.9452 36.3193 37.5460 38.0723 38.9402 39.8055 40.2202 46.1806 47.4137 48.0398 48.1790 48.2539 48.3013 48.3496 48.3805 48.4692 48.5707 48.6530 48.6611 48.6812 48.7277 48.7462 48.7616 48.9175 49.0181 49.0741 49.1100 49.2432 49.4598 49.5917 49.9809 50.4064 51.0562 51.6812 52.7400 53.2629 53.6992 54.3162 54.4689 54.5900 54.7579 55.4384 55.9023 68.0147 68.2886 68.9672 69.3107 69.4770 69.9310 70.2335 70.3712 70.9043 73.8325 74.0784 74.4332 74.6175 74.7478 74.9746 75.1722 75.5924 75.8400 686.6718 688.4308 691.7991 693.4409 693.7311 694.8212 695.6287 695.7980 696.6217 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.903230 0.462116 0.466943 0.460737 0.470627 0.448778 -0.946894 0.447709 -0.903704 0.469455 0.451183 0.469120 -0.901101 0.473511 -0.910274 0.470845 -0.940619 0.447895 -0.942261 0.448413 0.442003 -0.896922 0.475095 0.469478 -0.939513 0.452379 0.458232 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9032 0.5379 0.5331 0.5393 0.5294 0.5512 8.9469 0.5523 8.9037 0.5305 0.5488 0.5309 8.9011 0.5265 8.9103 0.5292 8.9406 0.5521 8.9423 0.5516 0.5580 8.8969 0.5249 0.5305 8.9395 0.5476 0.5418 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9032 0.4621 0.4669 0.4607 0.4706 0.4488 -0.9469 0.4477 -0.9037 0.4695 0.4512 0.4691 -0.9011 0.4735 -0.9103 0.4708 -0.9406 0.4479 -0.9423 0.4484 0.4420 -0.8969 0.4751 0.4695 -0.9395 0.4524 0.4582 1.6737 0.8134 0.7677 0.7726 0.7639 0.8209 1.5925 0.8284 1.6792 0.7646 0.8189 0.8079 1.6849 0.8003 1.6414 0.8012 1.5954 0.8207 1.5935 0.8206 0.8325 1.6889 0.7961 0.7648 1.6097 0.8172 0.8126 1.6737 0.8134 0.7677 0.7726 0.7639 0.8209 1.5925 0.8284 1.6792 0.7646 0.8189 0.8079 1.6849 0.8003 1.6414 0.8012 1.5954 0.8207 1.5935 0.8206 0.8325 1.6889 0.7961 0.7648 1.6097 0.8172 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6318 0.7649 0.1200 0.1201 0.1768 0.7716 0.7616 0.7015 0.6722 0.6963 0.1567 0.7624 0.1189 0.6206 0.1372 0.1835 0.6238 0.1152 0.1459 0.1746 0.6627 0.7045 0.1466 0.1162 0.7046 0.6870 0.6451 0.7628 0.1292 0.6966 0.6844 0 1 0 2 0 5 0 25 1 6 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010935492 -686.524439632357 -1.08578 -0.39565 -1.48143 0.04299 -0.00465 0.03834 1.10509 0.32238 1.42748 2.05762 5.23005 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6713,.5322,.2825;2.0495,1.086,-.2502;3.5186,.9872,.2641;-2.6851,1.6067,-1.021;-2.8577,-1.8425,-.8555;2.3142,-1.1219,-.4949;.7692,1.8551,-1.098;.4165,1.069,-1.5682;-.7624,1.9641,1.2862;-.7271,2.7606,1.8244;.1797,1.9787,-.3323;-.212,1.285,1.7541;-2.111,-1.2801,-.6279;-2.4848,-.3862,-.4265;-2.9179,1.2223,-.1691;-2.1955,1.5168,.427;1.8878,-1.9227,-.8492;1.2157,-2.1356,-.1776;-.0063,-.4866,-2.3576;-.8087,-.7617,-1.8809;.6979,-1.0194,-1.9371;-.1885,-2.1194,1.0742;-.951,-1.8548,.5117;-.4548,-2.9302,1.5183;.8269,.1079,2.3697;1.5845,.2735,1.779;.4338,-.7141,2.0148; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.4759088248 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 3.135e-02 Time for diagonalization 0.007 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 0.015 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.6713,.5322,.2825;2.0495,1.086,-.2502;3.5186,.9872,.2641;-2.6851,1.6067,-1.021;-2.8577,-1.8425,-.8555;2.3142,-1.1219,-.4949;.7692,1.8551,-1.098;.4165,1.069,-1.5682;-.7624,1.9641,1.2862;-.7271,2.7606,1.8244;.1797,1.9787,-.3323;-.212,1.285,1.7541;-2.111,-1.2801,-.6279;-2.4848,-.3862,-.4265;-2.9179,1.2223,-.1691;-2.1955,1.5168,.427;1.8878,-1.9227,-.8492;1.2157,-2.1356,-.1776;-.0063,-.4866,-2.3576;-.8087,-.7617,-1.8809;.6979,-1.0194,-1.9371;-.1885,-2.1194,1.0742;-.951,-1.8548,.5117;-.4548,-2.9302,1.5183;.8269,.1079,2.3697;1.5845,.2735,1.779;.4338,-.7141,2.0148; 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 1942 GEPOL Volume 1039.2717 GEPOL Surface-area 812.5206 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59722623 617.47590882 -1304.07313506 -2177.02019653 872.94706147 -0.06978227 -1368.86020597 682.26297974 2.00635275 44.999875413647 44.999875413647 89.999750827293 -45.099302742791 -4.025055761546 -49.124358504337 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 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 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