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:1.4637,1.1531,1.2267;1.2663,1.2489,.2746;1.4941,.1861,1.3472;-1.426,-.2237,1.9829;-2.0798,.8188,-.7179;1.7345,-.0025,-2.3703;1.0659,-2.6144,-1.2076;1.5376,-1.9758,-1.7904;-2.5328,2.432,.0411;-3.4474,2.3209,.3174;.1337,-2.4527,-1.3897;-2.0095,2.251,.8489;-1.6731,-.0352,-.9647;-1.5975,-.5072,-.1088;-1.4686,-1.1211,1.6134;-.5309,-1.3966,1.578;2.2631,-.7293,-2.7659;1.886,-.854,-3.6423;.7232,1.0771,-1.4549;-.1442,.6215,-1.3012;.4979,1.915,-1.8738;-1.0014,1.6621,2.1905;-.0697,1.5301,1.8859;-.9458,2.1714,3.0046;1.2268,-1.6513,1.2934;1.6939,-2.2907,1.8405;1.2251,-2.0237,.3767; 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 604.2879527589 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 3.223e-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 0.010 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:1.4637,1.1531,1.2267;1.2663,1.2489,.2746;1.4941,.1861,1.3472;-1.426,-.2237,1.9829;-2.0798,.8188,-.7179;1.7345,-.0025,-2.3703;1.0659,-2.6144,-1.2076;1.5376,-1.9758,-1.7904;-2.5328,2.432,.0411;-3.4474,2.3209,.3174;.1337,-2.4527,-1.3897;-2.0095,2.251,.8489;-1.6731,-.0352,-.9647;-1.5975,-.5072,-.1088;-1.4686,-1.1211,1.6134;-.5309,-1.3966,1.578;2.2631,-.7293,-2.7659;1.886,-.854,-3.6423;.7232,1.0771,-1.4549;-.1442,.6215,-1.3012;.4979,1.915,-1.8738;-1.0014,1.6621,2.1905;-.0697,1.5301,1.8859;-.9458,2.1714,3.0046;1.2268,-1.6513,1.2934;1.6939,-2.2907,1.8405;1.2251,-2.0237,.3767; 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 1959 GEPOL Volume 1043.2474 GEPOL Surface-area 835.3622 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59078874 604.28795276 -1290.87874150 -2150.79624913 859.91750763 -0.07058628 -1368.86071341 682.26992466 2.00633307 44.999852053992 44.999852053992 89.999704107984 -45.098772634220 -4.022134273561 -49.120906907781 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 -530.3810 -530.2465 -530.2216 -530.1144 -530.0764 -530.0074 -529.8778 -529.8514 -529.8058 -30.5687 -30.3294 -30.3163 -30.0658 -30.0081 -29.7961 -29.7080 -29.5613 -29.4132 -16.1773 -16.1430 -16.0753 -15.9485 -15.8261 -15.7825 -15.7034 -15.5535 -15.5412 -13.4041 -13.0038 -12.8220 -12.4913 -12.3378 -12.2142 -11.9196 -11.8459 -11.3535 -10.1826 -10.1461 -10.1190 -10.0293 -9.9484 -9.9028 -9.8349 -9.8214 -9.7284 2.7206 3.9333 4.2703 4.7881 4.9518 5.3067 6.1787 6.5492 7.1970 7.9666 8.2060 8.4312 8.9662 9.2569 9.4169 9.5773 9.6579 10.0119 21.6693 22.5989 22.7829 23.1036 23.4991 23.7191 23.7923 24.5004 24.6866 25.2935 25.5173 25.6047 26.0924 26.1884 26.4546 26.8118 27.0419 27.3397 27.7074 28.0810 28.3985 28.6445 29.0196 29.5148 29.9416 30.1734 30.8344 30.8948 31.4752 31.6960 32.3094 32.3229 32.6043 32.9030 33.2354 33.3696 33.9130 34.1022 34.7329 35.8329 36.3575 37.3112 38.3025 39.5232 39.8862 46.4185 47.6661 47.9630 48.0738 48.2166 48.2643 48.2806 48.4177 48.4587 48.4985 48.5521 48.5785 48.6779 48.7403 48.8114 48.8390 48.8851 48.9796 49.0465 49.1342 49.2114 49.3547 49.4327 49.6568 50.2173 50.7799 51.2817 52.1048 52.5197 53.4800 53.5813 53.9316 54.1071 54.8187 55.3073 56.3559 67.9301 68.3737 68.7296 69.0221 69.1598 69.5100 69.8273 69.9127 70.6834 73.8458 74.0434 74.4760 74.6792 74.8043 74.9453 75.2105 75.5606 75.7547 687.0458 688.8347 689.8755 692.5850 693.8992 695.0607 695.3445 695.9861 696.7734 -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 -0.939801 0.454906 0.454353 0.445773 0.447586 0.466028 -0.913368 0.459651 -0.915034 0.456969 0.457874 0.459047 -0.943682 0.444645 -0.940244 0.452829 -0.913230 0.458899 -0.896449 0.468548 0.469664 -0.903955 0.465483 0.466932 -0.901476 0.467891 0.470161 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 8.9398 0.5451 0.5456 0.5542 0.5524 0.5340 8.9134 0.5403 8.9150 0.5430 0.5421 0.5410 8.9437 0.5554 8.9402 0.5472 8.9132 0.5411 8.8964 0.5315 0.5303 8.9040 0.5345 0.5331 8.9015 0.5321 0.5298 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 -0.9398 0.4549 0.4544 0.4458 0.4476 0.4660 -0.9134 0.4597 -0.9150 0.4570 0.4579 0.4590 -0.9437 0.4446 -0.9402 0.4528 -0.9132 0.4589 -0.8964 0.4685 0.4697 -0.9040 0.4655 0.4669 -0.9015 0.4679 0.4702 1.6075 0.8151 0.8144 0.8203 0.8255 0.8053 1.6316 0.8170 1.6212 0.7756 0.7770 0.8136 1.5989 0.8317 1.5973 0.8191 1.6321 0.7743 1.6946 0.8092 0.7642 1.6730 0.8101 0.7673 1.6815 0.7661 0.8042 1.6075 0.8151 0.8144 0.8203 0.8255 0.8053 1.6316 0.8170 1.6212 0.7756 0.7770 0.8136 1.5989 0.8317 1.5973 0.8191 1.6321 0.7743 1.6946 0.8092 0.7642 1.6730 0.8101 0.7673 1.6815 0.7661 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6881 0.6983 0.1752 0.1285 0.1155 0.7157 0.1036 0.1411 0.6843 0.6642 0.1392 0.6548 0.7716 0.1702 0.1633 0.7774 0.6750 0.1360 0.6797 0.1818 0.1519 0.6862 0.1324 0.7748 0.6212 0.7624 0.6308 0.7650 0.7639 0.6313 0 1 0 2 0 22 1 18 2 24 3 14 3 21 4 8 4 12 5 16 5 18 6 7 6 10 6 26 7 16 8 9 8 11 11 21 12 13 12 19 13 14 14 15 15 24 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010607481 -686.522067081535 -0.76190 0.23528 -0.52662 0.82454 0.04612 0.87066 0.26508 -0.08908 0.17600 1.03264 2.62477 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:1.4621,1.1534,1.2285;1.2662,1.2499,.2761;1.4946,.1863,1.3478;-1.4281,-.2238,1.9837;-2.0816,.8198,-.7175;1.7379,-.0023,-2.3668;1.0656,-2.6138,-1.2069;1.5356,-1.9766,-1.7921;-2.5332,2.4289,.0423;-3.4463,2.3128,.3213;.1334,-2.4543,-1.3876;-2.0063,2.2528,.849;-1.6734,-.0333,-.9677;-1.5973,-.5061,-.1129;-1.4675,-1.1194,1.6103;-.5298,-1.3942,1.5771;2.2623,-.7305,-2.7656;1.8798,-.8549,-3.6396;.7236,1.0766,-1.4529;-.1466,.6248,-1.3028;.5051,1.9132,-1.8769;-1.0017,1.6601,2.1913;-.0711,1.537,1.8797;-.9449,2.1669,3.0069;1.2284,-1.6499,1.2921;1.6915,-2.29,1.8412;1.2269,-2.0235,.3764; 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 604.4584572253 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 3.220e-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:1.4621,1.1534,1.2285;1.2662,1.2499,.2761;1.4946,.1863,1.3478;-1.4281,-.2238,1.9837;-2.0816,.8198,-.7175;1.7379,-.0023,-2.3668;1.0656,-2.6138,-1.2069;1.5356,-1.9766,-1.7921;-2.5332,2.4289,.0423;-3.4463,2.3128,.3213;.1334,-2.4543,-1.3876;-2.0063,2.2528,.849;-1.6734,-.0333,-.9677;-1.5973,-.5061,-.1129;-1.4675,-1.1194,1.6103;-.5298,-1.3942,1.5771;2.2623,-.7305,-2.7656;1.8798,-.8549,-3.6396;.7236,1.0766,-1.4529;-.1466,.6248,-1.3028;.5051,1.9132,-1.8769;-1.0017,1.6601,2.1913;-.0711,1.537,1.8797;-.9449,2.1669,3.0069;1.2284,-1.6499,1.2921;1.6915,-2.29,1.8412;1.2269,-2.0235,.3764; 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 1959 GEPOL Volume 1043.0071 GEPOL Surface-area 835.0424 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59085153 604.45845723 -1291.04930876 -2151.14689570 860.09758694 -0.07044376 -1368.86797853 682.27712700 2.00632254 44.999852683705 44.999852683705 89.999705367409 -45.099718764586 -4.022293857186 -49.122012621771 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 -530.3765 -530.2444 -530.2203 -530.1118 -530.0780 -530.0097 -529.8767 -529.8510 -529.8011 -30.5701 -30.3330 -30.3167 -30.0675 -30.0096 -29.7964 -29.7102 -29.5604 -29.4133 -16.1799 -16.1430 -16.0795 -15.9529 -15.8245 -15.7858 -15.7036 -15.5524 -15.5473 -13.4075 -13.0030 -12.8236 -12.4932 -12.3380 -12.2152 -11.9185 -11.8468 -11.3487 -10.1807 -10.1462 -10.1179 -10.0300 -9.9489 -9.9048 -9.8317 -9.8214 -9.7260 2.7254 3.9356 4.2751 4.7894 4.9557 5.3102 6.1854 6.5536 7.1991 7.9716 8.2066 8.4375 8.9698 9.2594 9.4219 9.5838 9.6673 10.0174 21.6680 22.6022 22.7888 23.0840 23.5033 23.7127 23.7873 24.4834 24.6852 25.2920 25.5210 25.6018 26.0921 26.1869 26.4503 26.8117 27.0427 27.3336 27.7136 28.0827 28.3952 28.6506 29.0194 29.5219 29.9577 30.1831 30.8418 30.8914 31.4822 31.7034 32.3051 32.3268 32.6124 32.9143 33.2494 33.3600 33.9281 34.1067 34.7306 35.8390 36.3540 37.3011 38.2964 39.5236 39.8788 46.4218 47.6743 47.9628 48.0742 48.2147 48.2680 48.2808 48.4147 48.4571 48.4993 48.5474 48.5775 48.6767 48.7367 48.8107 48.8378 48.8840 48.9796 49.0433 49.1380 49.2124 49.3542 49.4356 49.6522 50.2177 50.7693 51.2768 52.1106 52.5110 53.4812 53.5704 53.9383 54.1068 54.8133 55.3041 56.3470 67.9410 68.3767 68.7332 69.0258 69.1562 69.5176 69.8413 69.9227 70.6907 73.8850 74.0471 74.4762 74.6936 74.8139 74.9393 75.2087 75.6043 75.7978 687.0505 688.8462 689.8709 692.5941 693.9004 695.0566 695.3585 695.9987 696.7829 -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 -0.939900 0.455052 0.454390 0.445845 0.447702 0.465999 -0.913494 0.459684 -0.914844 0.457054 0.457891 0.459087 -0.943781 0.444660 -0.940476 0.452781 -0.913169 0.458928 -0.896594 0.468570 0.469579 -0.903962 0.465581 0.466876 -0.901559 0.467861 0.470237 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 8.9399 0.5449 0.5456 0.5542 0.5523 0.5340 8.9135 0.5403 8.9148 0.5429 0.5421 0.5409 8.9438 0.5553 8.9405 0.5472 8.9132 0.5411 8.8966 0.5314 0.5304 8.9040 0.5344 0.5331 8.9016 0.5321 0.5298 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 -0.9399 0.4551 0.4544 0.4458 0.4477 0.4660 -0.9135 0.4597 -0.9148 0.4571 0.4579 0.4591 -0.9438 0.4447 -0.9405 0.4528 -0.9132 0.4589 -0.8966 0.4686 0.4696 -0.9040 0.4656 0.4669 -0.9016 0.4679 0.4702 1.6075 0.8149 0.8145 0.8203 0.8254 0.8054 1.6314 0.8170 1.6216 0.7755 0.7769 0.8136 1.5990 0.8317 1.5969 0.8191 1.6323 0.7742 1.6944 0.8092 0.7642 1.6733 0.8100 0.7674 1.6814 0.7661 0.8042 1.6075 0.8149 0.8145 0.8203 0.8254 0.8054 1.6314 0.8170 1.6216 0.7755 0.7769 0.8136 1.5990 0.8317 1.5969 0.8191 1.6323 0.7742 1.6944 0.8092 0.7642 1.6733 0.8100 0.7674 1.6814 0.7661 0.8042 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6879 0.6983 0.1753 0.1285 0.1155 0.7155 0.1038 0.1416 0.6837 0.6643 0.1392 0.6547 0.7716 0.1702 0.1635 0.7773 0.6749 0.1361 0.6799 0.1822 0.1516 0.6863 0.1323 0.7748 0.6209 0.7625 0.6306 0.7650 0.7639 0.6313 0 1 0 2 0 22 1 18 2 24 3 14 3 21 4 8 4 12 5 16 5 18 6 7 6 10 6 26 7 16 8 9 8 11 11 21 12 13 12 19 13 14 14 15 15 24 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010610857 -686.522085706843 -0.76036 0.23444 -0.52593 0.82698 0.04734 0.87432 0.26624 -0.08872 0.17752 1.03564 2.63238 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:1.4621,1.1534,1.2285;1.2662,1.2499,.2761;1.4946,.1863,1.3478;-1.4281,-.2238,1.9837;-2.0816,.8198,-.7175;1.7379,-.0023,-2.3668;1.0656,-2.6138,-1.2069;1.5356,-1.9766,-1.7921;-2.5332,2.4289,.0423;-3.4463,2.3128,.3213;.1334,-2.4543,-1.3876;-2.0063,2.2528,.849;-1.6734,-.0333,-.9677;-1.5973,-.5061,-.1129;-1.4675,-1.1194,1.6103;-.5298,-1.3942,1.5771;2.2623,-.7305,-2.7656;1.8798,-.8549,-3.6396;.7236,1.0766,-1.4529;-.1466,.6248,-1.3028;.5051,1.9132,-1.8769;-1.0017,1.6601,2.1913;-.0711,1.537,1.8797;-.9449,2.1669,3.0069;1.2284,-1.6499,1.2921;1.6915,-2.29,1.8412;1.2269,-2.0235,.3764; 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 604.4584572253 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 3.220e-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 0.009 sec Total time needed 0.016 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:1.4621,1.1534,1.2285;1.2662,1.2499,.2761;1.4946,.1863,1.3478;-1.4281,-.2238,1.9837;-2.0816,.8198,-.7175;1.7379,-.0023,-2.3668;1.0656,-2.6138,-1.2069;1.5356,-1.9766,-1.7921;-2.5332,2.4289,.0423;-3.4463,2.3128,.3213;.1334,-2.4543,-1.3876;-2.0063,2.2528,.849;-1.6734,-.0333,-.9677;-1.5973,-.5061,-.1129;-1.4675,-1.1194,1.6103;-.5298,-1.3942,1.5771;2.2623,-.7305,-2.7656;1.8798,-.8549,-3.6396;.7236,1.0766,-1.4529;-.1466,.6248,-1.3028;.5051,1.9132,-1.8769;-1.0017,1.6601,2.1913;-.0711,1.537,1.8797;-.9449,2.1669,3.0069;1.2284,-1.6499,1.2921;1.6915,-2.29,1.8412;1.2269,-2.0235,.3764; 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 1959 GEPOL Volume 1043.0071 GEPOL Surface-area 835.0424 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59082627 604.45845723 -1291.04928349 -2151.14546907 860.09618558 -0.07044376 -1368.86637125 682.27554499 2.00632484 44.999852684190 44.999852684190 89.999705368380 -45.099673689519 -4.022292307714 -49.121965997232 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 -530.3766 -530.2417 -530.2213 -530.1080 -530.0768 -530.0082 -529.8765 -529.8513 -529.7976 -30.5696 -30.3320 -30.3165 -30.0669 -30.0095 -29.7954 -29.7092 -29.5603 -29.4126 -16.1796 -16.1428 -16.0790 -15.9525 -15.8241 -15.7852 -15.7036 -15.5521 -15.5466 -13.4071 -13.0027 -12.8232 -12.4927 -12.3371 -12.2149 -11.9180 -11.8464 -11.3482 -10.1805 -10.1454 -10.1178 -10.0285 -9.9483 -9.9043 -9.8318 -9.8210 -9.7251 2.7256 3.9358 4.2756 4.7898 4.9557 5.3104 6.1857 6.5538 7.1994 7.9719 8.2070 8.4377 8.9704 9.2598 9.4221 9.5839 9.6675 10.0180 21.6684 22.6023 22.7893 23.0840 23.5038 23.7129 23.7874 24.4834 24.6857 25.2921 25.5214 25.6023 26.0927 26.1873 26.4506 26.8123 27.0431 27.3339 27.7139 28.0829 28.3955 28.6509 29.0198 29.5220 29.9581 30.1838 30.8422 30.8916 31.4823 31.7038 32.3056 32.3274 32.6126 32.9149 33.2497 33.3603 33.9286 34.1071 34.7309 35.8395 36.3542 37.3016 38.2970 39.5238 39.8793 46.4224 47.6746 47.9633 48.0749 48.2148 48.2683 48.2811 48.4150 48.4575 48.4996 48.5478 48.5782 48.6770 48.7377 48.8111 48.8380 48.8845 48.9802 49.0433 49.1382 49.2131 49.3547 49.4361 49.6530 50.2183 50.7694 51.2771 52.1110 52.5114 53.4815 53.5707 53.9387 54.1071 54.8137 55.3043 56.3476 67.9418 68.3772 68.7334 69.0266 69.1562 69.5181 69.8418 69.9229 70.6908 73.8852 74.0474 74.4770 74.6944 74.8141 74.9397 75.2088 75.6045 75.7981 687.0521 688.8466 689.8722 692.5957 693.9015 695.0582 695.3594 696.0001 696.7833 -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 -0.939895 0.455044 0.454391 0.445839 0.447695 0.466012 -0.913459 0.459663 -0.914824 0.457041 0.457880 0.459095 -0.943789 0.444664 -0.940441 0.452751 -0.913164 0.458913 -0.896600 0.468558 0.469587 -0.903977 0.465593 0.466881 -0.901526 0.467846 0.470221 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 8.9399 0.5450 0.5456 0.5542 0.5523 0.5340 8.9135 0.5403 8.9148 0.5430 0.5421 0.5409 8.9438 0.5553 8.9404 0.5472 8.9132 0.5411 8.8966 0.5314 0.5304 8.9040 0.5344 0.5331 8.9015 0.5322 0.5298 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 -0.9399 0.4550 0.4544 0.4458 0.4477 0.4660 -0.9135 0.4597 -0.9148 0.4570 0.4579 0.4591 -0.9438 0.4447 -0.9404 0.4528 -0.9132 0.4589 -0.8966 0.4686 0.4696 -0.9040 0.4656 0.4669 -0.9015 0.4678 0.4702 1.6075 0.8149 0.8145 0.8204 0.8254 0.8054 1.6314 0.8171 1.6217 0.7755 0.7769 0.8136 1.5990 0.8317 1.5969 0.8192 1.6323 0.7742 1.6944 0.8092 0.7642 1.6733 0.8100 0.7673 1.6814 0.7661 0.8042 1.6075 0.8149 0.8145 0.8204 0.8254 0.8054 1.6314 0.8171 1.6217 0.7755 0.7769 0.8136 1.5990 0.8317 1.5969 0.8192 1.6323 0.7742 1.6944 0.8092 0.7642 1.6733 0.8100 0.7673 1.6814 0.7661 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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