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:2.2106,.1352,.7203;2.0006,.9118,.1573;3.1266,.2533,.9909;-1.5515,.502,-1.2564;-1.9353,-.5689,.5252;1.8046,-1.1737,-.5868;1.3091,2.1402,-.9039;1.907,2.6648,-1.4451;-.8491,2.579,.9505;-.1163,2.6393,.317;.8356,1.5408,-1.5239;-.5374,1.9073,1.5923;-1.677,-1.244,1.2067;-2.491,-1.4752,1.6654;-2.2172,.6745,-.5643;-1.8256,1.407,-.0436;1.4169,-1.7051,-1.3051;.7895,-2.3115,-.853;-.063,.2639,-2.2992;-.0477,.2459,-3.2611;.4609,-.5242,-1.995;-.388,-3.302,-.0084;-.9017,-2.5942,.4389;-.9742,-3.6293,-.6973;.0898,.4882,2.5485;.892,.3484,2.0127;-.5442,-.1594,2.188; 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 614.5646546672 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 3.160e-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:2.2106,.1352,.7203;2.0006,.9118,.1573;3.1266,.2533,.9909;-1.5515,.502,-1.2564;-1.9353,-.5689,.5252;1.8046,-1.1737,-.5868;1.3091,2.1402,-.9039;1.907,2.6648,-1.4451;-.8491,2.579,.9505;-.1163,2.6393,.317;.8356,1.5408,-1.5239;-.5374,1.9073,1.5923;-1.677,-1.244,1.2067;-2.491,-1.4752,1.6654;-2.2172,.6745,-.5643;-1.8256,1.407,-.0436;1.4169,-1.7051,-1.3051;.7895,-2.3115,-.853;-.063,.2639,-2.2992;-.0477,.2459,-3.2611;.4609,-.5242,-1.995;-.388,-3.302,-.0084;-.9017,-2.5942,.4389;-.9742,-3.6293,-.6973;.0898,.4882,2.5485;.892,.3484,2.0127;-.5442,-.1594,2.188; 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 1940 GEPOL Volume 1039.7825 GEPOL Surface-area 815.6101 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59795403 614.56465467 -1301.16260869 -2171.37306327 870.21045458 -0.07423774 -1368.86004507 682.26209104 2.00635513 44.999994756805 44.999994756805 89.999989513611 -45.098321177296 -4.024969781081 -49.123290958378 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 -530.3511 -530.3340 -530.3184 -530.3017 -530.0201 -529.8664 -529.8403 -529.8018 -529.7553 -30.6158 -30.4039 -30.2389 -30.1279 -29.9798 -29.8289 -29.6825 -29.5055 -29.3491 -16.4931 -16.1089 -16.0839 -15.9587 -15.8952 -15.7123 -15.6437 -15.5678 -15.5108 -13.4197 -13.0364 -12.8344 -12.6998 -12.2456 -12.0519 -11.8807 -11.8341 -11.3476 -10.2889 -10.1963 -10.1251 -10.0985 -9.9383 -9.8567 -9.8090 -9.7772 -9.6529 2.8043 3.9787 4.4193 4.6593 5.0670 5.6231 6.5800 6.6008 7.3406 8.1269 8.5110 8.7764 8.8974 9.1133 9.4311 9.6196 9.8829 10.0939 22.3741 22.5362 22.9132 23.4490 23.7527 23.9148 23.9995 24.2918 24.6857 24.9508 25.1375 25.5826 26.1048 26.1657 26.8773 27.1073 27.2772 27.5752 27.6759 28.0984 28.4415 28.5635 29.2090 29.4258 30.4396 30.5449 30.9628 31.1747 31.6280 31.8122 32.0600 32.1001 32.5404 33.0142 33.1774 33.5034 34.0693 34.0834 35.4526 35.7110 38.1488 38.2397 38.9989 39.2239 40.1849 46.1846 47.3804 48.1422 48.1788 48.2370 48.2822 48.3495 48.4050 48.4417 48.4821 48.5672 48.5858 48.6583 48.6821 48.7346 48.8335 48.9389 48.9729 49.0045 49.1720 49.3362 49.4122 49.6059 49.9104 50.3459 51.5247 51.7836 52.0485 53.2465 53.5339 54.2476 54.2856 54.8274 54.8716 55.1721 55.5809 68.0391 68.8702 68.9386 69.4868 69.6393 70.0418 70.1542 70.4765 70.4889 73.2885 74.1089 74.3228 74.6262 74.8895 74.9334 75.2398 75.5545 75.7332 686.3332 688.6903 692.2767 692.8093 693.7906 695.0650 695.1986 696.3601 696.5893 -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 -0.892548 0.468712 0.468804 0.456573 0.469042 0.450395 -0.896765 0.470997 -0.938761 0.447843 0.472082 0.442685 -0.898546 0.468777 -0.942962 0.446132 -0.945344 0.454271 -0.901746 0.470225 0.470036 -0.915499 0.464542 0.457734 -0.944144 0.448227 0.449240 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 8.8925 0.5313 0.5312 0.5434 0.5310 0.5496 8.8968 0.5290 8.9388 0.5522 0.5279 0.5573 8.8985 0.5312 8.9430 0.5539 8.9453 0.5457 8.9017 0.5298 0.5300 8.9155 0.5355 0.5423 8.9441 0.5518 0.5508 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 -0.8925 0.4687 0.4688 0.4566 0.4690 0.4504 -0.8968 0.4710 -0.9388 0.4478 0.4721 0.4427 -0.8985 0.4688 -0.9430 0.4461 -0.9453 0.4543 -0.9017 0.4702 0.4700 -0.9155 0.4645 0.4577 -0.9441 0.4482 0.4492 1.6899 0.8014 0.7655 0.8130 0.8072 0.8174 1.6853 0.7640 1.5972 0.8171 0.7982 0.8330 1.6900 0.7647 1.6030 0.8294 1.5987 0.8221 1.6847 0.7642 0.8058 1.6264 0.8080 0.7748 1.5926 0.8215 0.8207 1.6899 0.8014 0.7655 0.8130 0.8072 0.8174 1.6853 0.7640 1.5972 0.8171 0.7982 0.8330 1.6900 0.7647 1.6030 0.8294 1.5987 0.8221 1.6847 0.7642 0.8058 1.6264 0.8080 0.7748 1.5926 0.8215 0.8207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6518 0.7643 0.1175 0.1223 0.1448 0.6928 0.1201 0.6169 0.1861 0.7003 0.7617 0.6454 0.7179 0.6819 0.1532 0.1483 0.1520 0.7634 0.1433 0.1243 0.6767 0.6649 0.1877 0.1585 0.7618 0.6152 0.6631 0.7759 0.6999 0.6970 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010741995 -686.525194736885 1.02202 0.20543 1.22745 -0.06287 -0.07648 -0.13935 -2.05154 -0.27661 -2.32815 2.63559 6.69913 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:2.2099,.1363,.722;1.9988,.9122,.1583;3.1273,.2532,.9883;-1.5514,.4992,-1.2561;-1.9353,-.5693,.5269;1.8004,-1.1756,-.5811;1.309,2.1414,-.9043;1.9136,2.6575,-1.4465;-.8504,2.5795,.9486;-.1158,2.6399,.3172;.8298,1.5449,-1.5227;-.5395,1.9095,1.5925;-1.6758,-1.2446,1.2075;-2.4895,-1.4777,1.666;-2.217,.6726,-.5641;-1.8266,1.4075,-.046;1.4185,-1.7047,-1.3042;.7875,-2.3128,-.859;-.063,.2631,-2.2992;-.0494,.2476,-3.2612;.468,-.5215,-1.9983;-.3882,-3.3031,-.0109;-.8972,-2.596,.4429;-.9786,-3.6238,-.6992;.0887,.4911,2.5475;.893,.3482,2.0157;-.5427,-.1607,2.19; 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 614.5284561141 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.163e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 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:2.2099,.1363,.722;1.9988,.9122,.1583;3.1273,.2532,.9883;-1.5514,.4992,-1.2561;-1.9353,-.5693,.5269;1.8004,-1.1756,-.5811;1.309,2.1414,-.9043;1.9136,2.6575,-1.4465;-.8504,2.5795,.9486;-.1158,2.6399,.3172;.8298,1.5449,-1.5227;-.5395,1.9095,1.5925;-1.6758,-1.2446,1.2075;-2.4895,-1.4777,1.666;-2.217,.6726,-.5641;-1.8266,1.4075,-.046;1.4185,-1.7047,-1.3042;.7875,-2.3128,-.859;-.063,.2631,-2.2992;-.0494,.2476,-3.2612;.468,-.5215,-1.9983;-.3882,-3.3031,-.0109;-.8972,-2.596,.4429;-.9786,-3.6238,-.6992;.0887,.4911,2.5475;.893,.3482,2.0157;-.5427,-.1607,2.19; 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 1039.8146 GEPOL Surface-area 815.6873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59795195 614.52845611 -1301.12640806 -2171.30657496 870.18016690 -0.07412660 -1368.85873630 682.26078435 2.00635705 45.000000718280 45.000000718280 90.000001436561 -45.098170446196 -4.024935301933 -49.123105748129 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 -530.3509 -530.3366 -530.3132 -530.3022 -530.0206 -529.8668 -529.8416 -529.7995 -529.7561 -30.6146 -30.4017 -30.2390 -30.1274 -29.9797 -29.8277 -29.6822 -29.5050 -29.3485 -16.4893 -16.1073 -16.0818 -15.9615 -15.8935 -15.7124 -15.6446 -15.5666 -15.5090 -13.4203 -13.0372 -12.8367 -12.6985 -12.2459 -12.0517 -11.8789 -11.8344 -11.3463 -10.2914 -10.1962 -10.1228 -10.0955 -9.9381 -9.8578 -9.8091 -9.7772 -9.6494 2.8040 3.9773 4.4183 4.6603 5.0671 5.6242 6.5800 6.5986 7.3415 8.1222 8.5123 8.7708 8.8982 9.1125 9.4244 9.6153 9.8845 10.0884 22.3727 22.5394 22.9064 23.4470 23.7496 23.9113 24.0031 24.2898 24.6843 24.9458 25.1327 25.5788 26.1018 26.1673 26.8783 27.1083 27.2804 27.5774 27.6826 28.0981 28.4484 28.5643 29.2097 29.4250 30.4439 30.5421 30.9557 31.1723 31.6272 31.8062 32.0742 32.1052 32.5305 33.0135 33.1748 33.5061 34.0712 34.0784 35.4459 35.7098 38.1559 38.2292 39.0053 39.1968 40.1682 46.1860 47.3758 48.1447 48.1821 48.2386 48.2805 48.3512 48.4062 48.4420 48.4837 48.5667 48.5860 48.6567 48.6804 48.7338 48.8321 48.9364 48.9733 49.0049 49.1708 49.3333 49.4020 49.5981 49.9112 50.3534 51.5267 51.7894 52.0393 53.2469 53.5321 54.2540 54.2823 54.8306 54.8724 55.1689 55.5755 68.0287 68.8474 68.9168 69.4875 69.6271 70.0343 70.1501 70.4700 70.4925 73.2790 74.1185 74.3127 74.6234 74.8828 74.9245 75.2262 75.5789 75.7518 686.3303 688.6912 692.2738 692.7959 693.7864 695.0481 695.1916 696.3560 696.5865 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 -0.892545 0.468605 0.468814 0.456606 0.468994 0.450380 -0.896738 0.471037 -0.938819 0.447886 0.472033 0.442823 -0.898571 0.468720 -0.943010 0.446185 -0.945342 0.454256 -0.901810 0.470175 0.470013 -0.915413 0.464455 0.457754 -0.944078 0.448333 0.449258 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 8.8925 0.5314 0.5312 0.5434 0.5310 0.5496 8.8967 0.5290 8.9388 0.5521 0.5280 0.5572 8.8986 0.5313 8.9430 0.5538 8.9453 0.5457 8.9018 0.5298 0.5300 8.9154 0.5355 0.5422 8.9441 0.5517 0.5507 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 -0.8925 0.4686 0.4688 0.4566 0.4690 0.4504 -0.8967 0.4710 -0.9388 0.4479 0.4720 0.4428 -0.8986 0.4687 -0.9430 0.4462 -0.9453 0.4543 -0.9018 0.4702 0.4700 -0.9154 0.4645 0.4578 -0.9441 0.4483 0.4493 1.6899 0.8016 0.7655 0.8130 0.8072 0.8174 1.6854 0.7640 1.5972 0.8170 0.7982 0.8329 1.6899 0.7647 1.6029 0.8293 1.5986 0.8221 1.6846 0.7642 0.8058 1.6266 0.8081 0.7747 1.5928 0.8214 0.8206 1.6899 0.8016 0.7655 0.8130 0.8072 0.8174 1.6854 0.7640 1.5972 0.8170 0.7982 0.8329 1.6899 0.7647 1.6029 0.8293 1.5986 0.8221 1.6846 0.7642 0.8058 1.6266 0.8081 0.7747 1.5928 0.8214 0.8206 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6519 0.7643 0.1176 0.1221 0.1449 0.6927 0.1201 0.6170 0.1861 0.7003 0.7616 0.6457 0.7180 0.6819 0.1531 0.1481 0.1519 0.7635 0.1432 0.1242 0.6768 0.6650 0.1876 0.1585 0.7619 0.6153 0.6633 0.7758 0.6999 0.6971 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010739915 -686.525201952477 1.02290 0.20588 1.22878 -0.06745 -0.07632 -0.14378 -2.04595 -0.27541 -2.32136 2.63045 6.68607 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:2.2099,.1363,.722;1.9988,.9122,.1583;3.1273,.2532,.9883;-1.5514,.4992,-1.2561;-1.9353,-.5693,.5269;1.8004,-1.1756,-.5811;1.309,2.1414,-.9043;1.9136,2.6575,-1.4465;-.8504,2.5795,.9486;-.1158,2.6399,.3172;.8298,1.5449,-1.5227;-.5395,1.9095,1.5925;-1.6758,-1.2446,1.2075;-2.4895,-1.4777,1.666;-2.217,.6726,-.5641;-1.8266,1.4075,-.046;1.4185,-1.7047,-1.3042;.7875,-2.3128,-.859;-.063,.2631,-2.2992;-.0494,.2476,-3.2612;.468,-.5215,-1.9983;-.3882,-3.3031,-.0109;-.8972,-2.596,.4429;-.9786,-3.6238,-.6992;.0887,.4911,2.5475;.893,.3482,2.0157;-.5427,-.1607,2.19; 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 614.5284561141 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.163e-02 Time for diagonalization 0.009 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:2.2099,.1363,.722;1.9988,.9122,.1583;3.1273,.2532,.9883;-1.5514,.4992,-1.2561;-1.9353,-.5693,.5269;1.8004,-1.1756,-.5811;1.309,2.1414,-.9043;1.9136,2.6575,-1.4465;-.8504,2.5795,.9486;-.1158,2.6399,.3172;.8298,1.5449,-1.5227;-.5395,1.9095,1.5925;-1.6758,-1.2446,1.2075;-2.4895,-1.4777,1.666;-2.217,.6726,-.5641;-1.8266,1.4075,-.046;1.4185,-1.7047,-1.3042;.7875,-2.3128,-.859;-.063,.2631,-2.2992;-.0494,.2476,-3.2612;.468,-.5215,-1.9983;-.3882,-3.3031,-.0109;-.8972,-2.596,.4429;-.9786,-3.6238,-.6992;.0887,.4911,2.5475;.893,.3482,2.0157;-.5427,-.1607,2.19; 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 1039.8146 GEPOL Surface-area 815.6873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59794919 614.52845611 -1301.12640530 -2171.30628186 870.17987656 -0.07412547 -1368.85848859 682.26053940 2.00635741 45.000000717998 45.000000717998 90.000001435996 -45.098163992845 -4.024934811399 -49.123098804243 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 -530.3512 -530.3351 -530.3145 -530.3023 -530.0205 -529.8661 -529.8414 -529.8000 -529.7551 -30.6145 -30.4018 -30.2386 -30.1274 -29.9797 -29.8280 -29.6820 -29.5049 -29.3485 -16.4892 -16.1073 -16.0817 -15.9614 -15.8937 -15.7123 -15.6444 -15.5666 -15.5092 -13.4202 -13.0371 -12.8365 -12.6985 -12.2459 -12.0515 -11.8789 -11.8343 -11.3462 -10.2912 -10.1960 -10.1231 -10.0957 -9.9380 -9.8576 -9.8090 -9.7773 -9.6497 2.8040 3.9773 4.4184 4.6602 5.0669 5.6241 6.5799 6.5987 7.3415 8.1222 8.5124 8.7710 8.8982 9.1126 9.4244 9.6155 9.8846 10.0885 22.3727 22.5394 22.9064 23.4470 23.7496 23.9113 24.0032 24.2899 24.6843 24.9458 25.1328 25.5787 26.1017 26.1674 26.8782 27.1082 27.2805 27.5774 27.6826 28.0982 28.4484 28.5642 29.2096 29.4250 30.4440 30.5421 30.9559 31.1723 31.6272 31.8062 32.0742 32.1053 32.5305 33.0137 33.1747 33.5061 34.0711 34.0783 35.4460 35.7099 38.1559 38.2292 39.0054 39.1969 40.1682 46.1861 47.3758 48.1447 48.1825 48.2387 48.2805 48.3510 48.4062 48.4420 48.4837 48.5668 48.5861 48.6567 48.6805 48.7340 48.8321 48.9365 48.9733 49.0049 49.1709 49.3333 49.4020 49.5980 49.9113 50.3535 51.5268 51.7895 52.0393 53.2469 53.5323 54.2541 54.2823 54.8307 54.8725 55.1689 55.5756 68.0286 68.8474 68.9168 69.4875 69.6270 70.0343 70.1503 70.4701 70.4925 73.2792 74.1184 74.3129 74.6234 74.8827 74.9244 75.2264 75.5788 75.7518 686.3305 688.6910 692.2744 692.7960 693.7863 695.0484 695.1917 696.3561 696.5866 -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 -0.892530 0.468602 0.468800 0.456600 0.468995 0.450366 -0.896750 0.471034 -0.938808 0.447884 0.472042 0.442830 -0.898591 0.468721 -0.942990 0.446181 -0.945343 0.454262 -0.901815 0.470174 0.470008 -0.915409 0.464472 0.457742 -0.944052 0.448325 0.449249 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 8.8925 0.5314 0.5312 0.5434 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