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:1.0104,-1.374,-1.6446;1.3321,-2.0956,-2.1938;.9432,-1.7345,-.7336;-2.0991,.097,-.546;2.0992,.0929,-1.2644;-.909,-2.3298,1.2816;1.6962,.3303,1.7096;2.0927,.5568,.8434;-1.2215,.2765,-2.1095;-.794,1.1242,-1.8972;.8665,.8454,1.7231;-.5023,-.3742,-2.0141;2.5112,.905,-.9183;1.822,1.5806,-1.0397;-2.4832,.1045,.356;-2.2973,-.7848,.7234;-1.8831,-2.4017,1.364;-2.145,-2.97,.6323;.1917,2.5412,-1.0912;-.1279,2.392,-.1751;.043,3.4738,-1.2747;.7972,-2.0643,.9834;1.3969,-2.7402,1.3156;1.1401,-1.1994,1.3342;-.6681,1.7475,1.3793;-1.3891,1.1351,1.0714;-1.0793,2.3577,1.9997; 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 614.9657452912 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 3.170e-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 0.009 sec Total time needed 0.019 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:1.0104,-1.374,-1.6446;1.3321,-2.0956,-2.1938;.9432,-1.7345,-.7336;-2.0991,.097,-.546;2.0992,.0929,-1.2644;-.909,-2.3298,1.2816;1.6962,.3303,1.7096;2.0927,.5568,.8434;-1.2215,.2765,-2.1095;-.794,1.1242,-1.8972;.8665,.8454,1.7231;-.5023,-.3742,-2.0141;2.5112,.905,-.9183;1.822,1.5806,-1.0397;-2.4832,.1045,.356;-2.2973,-.7848,.7234;-1.8831,-2.4017,1.364;-2.145,-2.97,.6323;.1917,2.5412,-1.0912;-.1279,2.392,-.1751;.043,3.4738,-1.2747;.7972,-2.0643,.9834;1.3969,-2.7402,1.3156;1.1401,-1.1994,1.3342;-.6681,1.7475,1.3793;-1.3891,1.1351,1.0714;-1.0793,2.3577,1.9997; 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 1937 GEPOL Volume 1039.9383 GEPOL Surface-area 814.0707 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59747870 614.96574529 -1301.56322400 -2172.14322486 870.58000087 -0.07199742 -1368.85616149 682.25868279 2.00635946 44.999984953753 44.999984953753 89.999969907506 -45.098794282027 -4.024794453480 -49.123588735507 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 -530.3986 -530.3196 -530.2715 -530.2587 -530.0253 -529.8853 -529.8280 -529.8195 -529.7406 -30.6106 -30.4055 -30.2157 -30.0630 -30.0049 -29.8188 -29.7482 -29.4822 -29.3447 -16.3723 -16.3280 -15.9864 -15.9499 -15.8841 -15.7393 -15.6601 -15.5757 -15.5438 -13.5189 -13.0510 -12.9563 -12.4680 -12.2764 -12.0970 -11.8411 -11.7014 -11.2847 -10.2950 -10.2184 -10.1580 -10.0960 -9.8949 -9.8825 -9.8292 -9.7392 -9.6960 2.7925 3.9246 4.3440 4.8403 5.0602 5.7616 5.9935 7.0308 7.6019 7.8183 8.4501 8.7556 8.9233 9.0565 9.4985 9.6404 9.9655 10.0566 22.3095 22.7410 22.9588 23.2872 23.6773 23.7901 23.9352 24.1538 24.5801 24.8572 25.4121 25.8042 26.1284 26.6351 26.7180 26.9209 27.0914 27.4575 27.7380 27.8248 28.5318 28.8696 28.9950 29.6185 30.0494 30.6864 30.8170 31.3831 31.5352 31.6356 32.0790 32.2500 32.4145 32.6036 33.4377 33.8442 34.0788 34.2365 35.2682 35.8762 37.4241 38.1987 38.9630 39.9518 40.1443 46.1657 47.3525 48.0668 48.0952 48.3130 48.3366 48.3475 48.3809 48.4743 48.5377 48.5592 48.6356 48.6772 48.7295 48.7407 48.8431 48.9237 48.9766 49.0710 49.1070 49.2610 49.4689 49.5883 49.9917 50.2377 51.5009 51.9929 52.2411 53.3209 53.7014 54.1616 54.3013 54.4481 54.9155 55.1860 56.0954 67.9719 68.6747 68.9082 69.1953 69.3716 69.8321 70.3542 70.3964 71.2935 73.6477 73.7553 74.1234 74.3617 74.6738 75.0825 75.3980 75.7456 75.8066 686.3788 688.7647 692.1524 693.0269 693.4739 694.7934 694.9857 696.4249 696.7210 -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 -0.895760 0.469685 0.471203 0.447228 0.448539 0.465006 -0.941845 0.445680 -0.937867 0.447725 0.457501 0.452075 -0.938205 0.448567 -0.953467 0.450116 -0.913899 0.457132 -0.898411 0.468195 0.468176 -0.898523 0.471838 0.472877 -0.902572 0.469639 0.469367 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 8.8958 0.5303 0.5288 0.5528 0.5515 0.5350 8.9418 0.5543 8.9379 0.5523 0.5425 0.5479 8.9382 0.5514 8.9535 0.5499 8.9139 0.5429 8.8984 0.5318 0.5318 8.8985 0.5282 0.5271 8.9026 0.5304 0.5306 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 -0.8958 0.4697 0.4712 0.4472 0.4485 0.4650 -0.9418 0.4457 -0.9379 0.4477 0.4575 0.4521 -0.9382 0.4486 -0.9535 0.4501 -0.9139 0.4571 -0.8984 0.4682 0.4682 -0.8985 0.4718 0.4729 -0.9026 0.4696 0.4694 1.6872 0.7649 0.7993 0.8276 0.8210 0.8066 1.6056 0.8289 1.6005 0.8201 0.8130 0.8179 1.5985 0.8197 1.5863 0.8260 1.6278 0.7752 1.6779 0.8020 0.7666 1.6946 0.7622 0.8028 1.6831 0.8065 0.7649 1.6872 0.7649 0.7993 0.8276 0.8210 0.8066 1.6056 0.8289 1.6005 0.8201 0.8130 0.8179 1.5985 0.8197 1.5863 0.8260 1.6278 0.7752 1.6779 0.8020 0.7666 1.6946 0.7622 0.8028 1.6831 0.8065 0.7649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7627 0.6499 0.1203 0.1195 0.1450 0.1533 0.6743 0.7008 0.6700 0.1351 0.6819 0.6877 0.1887 0.1479 0.7064 0.6988 0.1144 0.1252 0.7076 0.1124 0.6734 0.1901 0.1531 0.7764 0.6541 0.7641 0.1424 0.7605 0.6118 0.6133 0.7626 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010776974 -686.524877179028 0.40875 0.10299 0.51175 -0.58535 -0.13440 -0.71975 -0.22583 0.08437 -0.14146 0.89439 2.27337 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:1.0113,-1.3724,-1.6427;1.3314,-2.0933,-2.1935;.9422,-1.7359,-.733;-2.1018,.0968,-.5486;2.1018,.0948,-1.2639;-.9091,-2.3277,1.2837;1.6958,.3292,1.7098;2.0935,.5565,.8445;-1.2235,.275,-2.1088;-.7955,1.1229,-1.8979;.8672,.8465,1.7222;-.5039,-.3748,-2.0117;2.512,.906,-.9132;1.8231,1.5809,-1.0386;-2.4823,.1054,.3551;-2.3001,-.7869,.7171;-1.8834,-2.3958,1.3664;-2.1444,-2.9698,.64;.1916,2.5408,-1.0902;-.1278,2.3914,-.1744;.0449,3.4737,-1.2724;.7959,-2.0628,.9816;1.3971,-2.7406,1.3075;1.1421,-1.1986,1.3318;-.6683,1.7449,1.3766;-1.3874,1.1285,1.0728;-1.0789,2.3575,1.9945; 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 615.2425708952 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 3.159e-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 0.010 sec Total time needed 0.020 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:1.0113,-1.3724,-1.6427;1.3314,-2.0933,-2.1935;.9422,-1.7359,-.733;-2.1018,.0968,-.5486;2.1018,.0948,-1.2639;-.9091,-2.3277,1.2837;1.6958,.3292,1.7098;2.0935,.5565,.8445;-1.2235,.275,-2.1088;-.7955,1.1229,-1.8979;.8672,.8465,1.7222;-.5039,-.3748,-2.0117;2.512,.906,-.9132;1.8231,1.5809,-1.0386;-2.4823,.1054,.3551;-2.3001,-.7869,.7171;-1.8834,-2.3958,1.3664;-2.1444,-2.9698,.64;.1916,2.5408,-1.0902;-.1278,2.3914,-.1744;.0449,3.4737,-1.2724;.7959,-2.0628,.9816;1.3971,-2.7406,1.3075;1.1421,-1.1986,1.3318;-.6683,1.7449,1.3766;-1.3874,1.1285,1.0728;-1.0789,2.3575,1.9945; 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 1935 GEPOL Volume 1039.3893 GEPOL Surface-area 813.2910 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59764566 615.24257090 -1301.84021655 -2172.71253262 870.87231607 -0.07184580 -1368.86631384 682.26866818 2.00634497 44.999986882421 44.999986882421 89.999973764841 -45.099634245754 -4.025022189289 -49.124656435043 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 -530.3920 -530.3140 -530.2782 -530.2597 -530.0403 -529.8817 -529.8359 -529.8271 -529.7331 -30.6123 -30.4086 -30.2171 -30.0692 -30.0084 -29.8244 -29.7536 -29.4827 -29.3449 -16.3701 -16.3294 -15.9869 -15.9605 -15.8885 -15.7357 -15.6554 -15.5742 -15.5412 -13.5211 -13.0557 -12.9582 -12.4731 -12.2835 -12.1005 -11.8451 -11.7052 -11.2860 -10.2933 -10.2211 -10.1549 -10.0962 -9.9006 -9.8824 -9.8325 -9.7393 -9.6932 2.7972 3.9288 4.3484 4.8453 5.0652 5.7656 5.9980 7.0363 7.6057 7.8237 8.4552 8.7653 8.9168 9.0654 9.5042 9.6511 9.9742 10.0749 22.2864 22.7353 22.9435 23.2769 23.6700 23.7917 23.9307 24.1506 24.5817 24.8487 25.4033 25.7931 26.1384 26.6328 26.7306 26.9202 27.0961 27.4616 27.7425 27.8244 28.5374 28.8791 29.0024 29.6159 30.0473 30.6889 30.8210 31.4007 31.5351 31.6619 32.0956 32.2498 32.4133 32.6097 33.4518 33.8565 34.0739 34.2566 35.2829 35.8843 37.4107 38.1993 38.9484 39.9405 40.1340 46.1775 47.3553 48.0658 48.0975 48.3106 48.3324 48.3452 48.3797 48.4728 48.5293 48.5555 48.6355 48.6719 48.7195 48.7403 48.8399 48.9228 48.9768 49.0670 49.1084 49.2620 49.4566 49.5800 49.9892 50.2325 51.5034 51.9887 52.2410 53.3162 53.6924 54.1530 54.2980 54.4382 54.9134 55.1765 56.0918 67.9798 68.6811 68.8970 69.2236 69.3790 69.8631 70.3736 70.4120 71.3333 73.6602 73.7719 74.1033 74.3737 74.6758 75.0976 75.4136 75.7927 75.8795 686.3862 688.7705 692.1545 693.0388 693.4702 694.7905 695.0023 696.4504 696.7489 -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 -0.895897 0.469563 0.471171 0.447207 0.448585 0.465087 -0.941930 0.445759 -0.937635 0.447754 0.457508 0.452087 -0.937966 0.448589 -0.953571 0.450206 -0.913835 0.457136 -0.898634 0.468186 0.468085 -0.898547 0.471798 0.472939 -0.902721 0.469724 0.469353 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 8.8959 0.5304 0.5288 0.5528 0.5514 0.5349 8.9419 0.5542 8.9376 0.5522 0.5425 0.5479 8.9380 0.5514 8.9536 0.5498 8.9138 0.5429 8.8986 0.5318 0.5319 8.8985 0.5282 0.5271 8.9027 0.5303 0.5306 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 -0.8959 0.4696 0.4712 0.4472 0.4486 0.4651 -0.9419 0.4458 -0.9376 0.4478 0.4575 0.4521 -0.9380 0.4486 -0.9536 0.4502 -0.9138 0.4571 -0.8986 0.4682 0.4681 -0.8985 0.4718 0.4729 -0.9027 0.4697 0.4694 1.6869 0.7650 0.7993 0.8276 0.8209 0.8065 1.6057 0.8289 1.6009 0.8200 0.8130 0.8179 1.5990 0.8197 1.5864 0.8259 1.6281 0.7752 1.6774 0.8020 0.7667 1.6946 0.7622 0.8027 1.6829 0.8064 0.7649 1.6869 0.7650 0.7993 0.8276 0.8209 0.8065 1.6057 0.8289 1.6009 0.8200 0.8130 0.8179 1.5990 0.8197 1.5864 0.8259 1.6281 0.7751 1.6774 0.8020 0.7667 1.6946 0.7622 0.8027 1.6829 0.8064 0.7649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7628 0.6495 0.1202 0.1195 0.1454 0.1536 0.6741 0.7008 0.6700 0.1351 0.6815 0.6877 0.1891 0.1482 0.7066 0.6988 0.1142 0.1252 0.7077 0.1124 0.6731 0.1906 0.1533 0.7764 0.6538 0.7642 0.1427 0.7605 0.6113 0.6128 0.7626 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010783200 -686.524975954282 0.41257 0.10264 0.51521 -0.59787 -0.13549 -0.73336 -0.24103 0.08396 -0.15707 0.90991 2.31281 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:1.0103,-1.3716,-1.6428;1.3315,-2.0922,-2.1931;.9439,-1.7345,-.7325;-2.0991,.0909,-.5487;2.1017,.0956,-1.2599;-.9092,-2.324,1.2853;1.6967,.3278,1.7086;2.0933,.5567,.843;-1.2258,.2739,-2.1085;-.7977,1.1214,-1.8967;.8669,.8435,1.7208;-.5055,-.3752,-2.0129;2.5149,.9068,-.9123;1.825,1.5813,-1.0337;-2.4845,.104,.353;-2.2976,-.7849,.7212;-1.8833,-2.3936,1.3697;-2.1435,-2.965,.6416;.1928,2.5401,-1.0886;-.1273,2.3897,-.1732;.0454,3.4729,-1.27;.7956,-2.0616,.9781;1.3967,-2.7395,1.3038;1.1401,-1.1968,1.3297;-.6693,1.7399,1.3745;-1.3932,1.1315,1.0654;-1.0754,2.3551,1.9925; 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 615.3974233370 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 3.151e-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 0.027 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:1.0103,-1.3716,-1.6428;1.3315,-2.0922,-2.1931;.9439,-1.7345,-.7325;-2.0991,.0909,-.5487;2.1017,.0956,-1.2599;-.9092,-2.324,1.2853;1.6967,.3278,1.7086;2.0933,.5567,.843;-1.2258,.2739,-2.1085;-.7977,1.1214,-1.8967;.8669,.8435,1.7208;-.5055,-.3752,-2.0129;2.5149,.9068,-.9123;1.825,1.5813,-1.0337;-2.4845,.104,.353;-2.2976,-.7849,.7212;-1.8833,-2.3936,1.3697;-2.1435,-2.965,.6416;.1928,2.5401,-1.0886;-.1273,2.3897,-.1732;.0454,3.4729,-1.27;.7956,-2.0616,.9781;1.3967,-2.7395,1.3038;1.1401,-1.1968,1.3297;-.6693,1.7399,1.3745;-1.3932,1.1315,1.0654;-1.0754,2.3551,1.9925; 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 1935 GEPOL Volume 1039.2225 GEPOL Surface-area 813.0701 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59750830 615.39742334 -1301.99493164 -2172.99659367 871.00166203 -0.07206563 -1368.86570438 682.26819607 2.00634547 44.999987719365 44.999987719365 89.999975438730 -45.100257524062 -4.025141695858 -49.125399219920 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 -530.3999 -530.3079 -530.2589 -530.2496 -530.0244 -529.8832 -529.8358 -529.8220 -529.7336 -30.6139 -30.4069 -30.2143 -30.0712 -30.0037 -29.8260 -29.7553 -29.4824 -29.3436 -16.3699 -16.3293 -15.9877 -15.9584 -15.8829 -15.7321 -15.6539 -15.5705 -15.5381 -13.5184 -13.0569 -12.9580 -12.4768 -12.2836 -12.1075 -11.8431 -11.7045 -11.2898 -10.2922 -10.2165 -10.1540 -10.0914 -9.8976 -9.8817 -9.8307 -9.7410 -9.6953 2.7976 3.9319 4.3516 4.8499 5.0685 5.7670 6.0033 7.0415 7.6094 7.8271 8.4593 8.7715 8.9102 9.0719 9.5113 9.6591 9.9845 10.0831 22.2902 22.7346 22.9337 23.2739 23.6679 23.7907 23.9301 24.1382 24.5840 24.8460 25.4024 25.7945 26.1493 26.6349 26.7355 26.9257 27.0995 27.4648 27.7450 27.8230 28.5445 28.8868 29.0075 29.6180 30.0518 30.6928 30.8358 31.4167 31.5481 31.6709 32.1122 32.2496 32.4195 32.6033 33.4729 33.8675 34.0944 34.2627 35.2761 35.9017 37.4201 38.2181 38.9679 39.9489 40.1430 46.1929 47.3593 48.0635 48.0978 48.3126 48.3308 48.3442 48.3815 48.4704 48.5316 48.5558 48.6406 48.6706 48.7218 48.7470 48.8411 48.9247 48.9753 49.0730 49.1088 49.2632 49.4662 49.5843 49.9780 50.2265 51.4969 51.9875 52.2379 53.3097 53.6891 54.1463 54.2902 54.4441 54.9240 55.1763 56.0848 67.9928 68.6929 68.8928 69.2498 69.3916 69.8784 70.3893 70.4090 71.3638 73.6903 73.7902 74.0994 74.3890 74.6860 75.0840 75.4360 75.8018 75.9196 686.3994 688.7853 692.1776 693.0645 693.4870 694.7998 695.0170 696.4712 696.7822 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 -0.896155 0.469433 0.471236 0.447359 0.448544 0.465090 -0.941947 0.445823 -0.937343 0.447696 0.457530 0.452128 -0.937769 0.448559 -0.953721 0.450190 -0.913628 0.457090 -0.898751 0.468185 0.467969 -0.898657 0.471856 0.473035 -0.902830 0.469843 0.469239 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 8.8962 0.5306 0.5288 0.5526 0.5515 0.5349 8.9419 0.5542 8.9373 0.5523 0.5425 0.5479 8.9378 0.5514 8.9537 0.5498 8.9136 0.5429 8.8988 0.5318 0.5320 8.8987 0.5281 0.5270 8.9028 0.5302 0.5308 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 -0.8962 0.4694 0.4712 0.4474 0.4485 0.4651 -0.9419 0.4458 -0.9373 0.4477 0.4575 0.4521 -0.9378 0.4486 -0.9537 0.4502 -0.9136 0.4571 -0.8988 0.4682 0.4680 -0.8987 0.4719 0.4730 -0.9028 0.4698 0.4692 1.6865 0.7651 0.7992 0.8275 0.8209 0.8065 1.6059 0.8288 1.6014 0.8200 0.8129 0.8178 1.5993 0.8197 1.5864 0.8259 1.6285 0.7752 1.6771 0.8020 0.7668 1.6946 0.7622 0.8026 1.6827 0.8064 0.7650 1.6865 0.7651 0.7992 0.8275 0.8209 0.8065 1.6059 0.8288 1.6014 0.8200 0.8129 0.8178 1.5993 0.8197 1.5864 0.8259 1.6285 0.7752 1.6771 0.8020 0.7668 1.6946 0.7622 0.8026 1.6827 0.8064 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7629 0.6489 0.1201 0.1196 0.1460 0.1538 0.6737 0.7009 0.6700 0.1351 0.6812 0.6876 0.1895 0.1485 0.7069 0.6987 0.1139 0.1253 0.7076 0.1124 0.6729 0.1911 0.1536 0.7764 0.6536 0.7643 0.1429 0.7604 0.6107 0.6122 0.7627 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010791702 -686.524787882870 0.41720 0.10205 0.51925 -0.58662 -0.13548 -0.72210 -0.23379 0.08522 -0.14858 0.90173 2.29202 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:1.0112,-1.3703,-1.644;1.3317,-2.0925,-2.1928;.9419,-1.7317,-.733;-2.1023,.0956,-.5487;2.1032,.0956,-1.259;-.9088,-2.3223,1.2853;1.6966,.3277,1.7091;2.0939,.5557,.8434;-1.2261,.2731,-2.1084;-.7983,1.1209,-1.8972;.8665,.8429,1.7204;-.5058,-.3761,-2.0123;2.5152,.907,-.9109;1.8256,1.5817,-1.0342;-2.4849,.1046,.3544;-2.2979,-.7857,.7194;-1.8828,-2.3932,1.3705;-2.1439,-2.9656,.6424;.1934,2.5397,-1.0895;-.1274,2.3883,-.1742;.0456,3.4728,-1.2705;.7963,-2.0613,.9771;1.3962,-2.7391,1.3049;1.1401,-1.1965,1.3294;-.6687,1.7413,1.3737;-1.3885,1.1266,1.0665;-1.0784,2.3531,1.9929; 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 615.3808434176 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 3.148e-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 0.014 sec Total time needed 0.024 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:1.0112,-1.3703,-1.644;1.3317,-2.0925,-2.1928;.9419,-1.7317,-.733;-2.1023,.0956,-.5487;2.1032,.0956,-1.259;-.9088,-2.3223,1.2853;1.6966,.3277,1.7091;2.0939,.5557,.8434;-1.2261,.2731,-2.1084;-.7983,1.1209,-1.8972;.8665,.8429,1.7204;-.5058,-.3761,-2.0123;2.5152,.907,-.9109;1.8256,1.5817,-1.0342;-2.4849,.1046,.3544;-2.2979,-.7857,.7194;-1.8828,-2.3932,1.3705;-2.1439,-2.9656,.6424;.1934,2.5397,-1.0895;-.1274,2.3883,-.1742;.0456,3.4728,-1.2705;.7963,-2.0613,.9771;1.3962,-2.7391,1.3049;1.1401,-1.1965,1.3294;-.6687,1.7413,1.3737;-1.3885,1.1266,1.0665;-1.0784,2.3531,1.9929; 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 1936 GEPOL Volume 1039.2732 GEPOL Surface-area 813.0991 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -686.59762133 615.38084342 -1301.97846475 -2172.96260213 870.98413738 -0.07195632 -1368.86151350 682.26389216 2.00635198 44.999987535598 44.999987535598 89.999975071196 -45.099429050884 -4.025098799517 -49.124527850401 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 -530.3976 -530.3089 -530.2718 -530.2491 -530.0262 -529.8860 -529.8366 -529.8312 -529.7372 -30.6129 -30.4050 -30.2117 -30.0685 -30.0001 -29.8256 -29.7535 -29.4820 -29.3422 -16.3711 -16.3291 -15.9862 -15.9552 -15.8795 -15.7344 -15.6546 -15.5726 -15.5373 -13.5202 -13.0544 -12.9567 -12.4767 -12.2844 -12.1052 -11.8412 -11.7084 -11.2891 -10.2924 -10.2163 -10.1518 -10.0912 -9.8964 -9.8821 -9.8312 -9.7431 -9.6952 2.7963 3.9313 4.3495 4.8470 5.0674 5.7655 6.0000 7.0398 7.6067 7.8280 8.4584 8.7738 8.9093 9.0708 9.5111 9.6571 9.9797 10.0804 22.2907 22.7315 22.9427 23.2739 23.6690 23.7896 23.9326 24.1426 24.5816 24.8435 25.4015 25.7934 26.1447 26.6326 26.7348 26.9205 27.1038 27.4638 27.7408 27.8227 28.5405 28.8809 29.0022 29.6173 30.0513 30.6890 30.8325 31.4120 31.5450 31.6691 32.1083 32.2555 32.4149 32.6077 33.4684 33.8630 34.0957 34.2583 35.2928 35.8985 37.4201 38.2141 38.9630 39.9514 40.1463 46.1927 47.3613 48.0623 48.0967 48.3128 48.3321 48.3448 48.3816 48.4705 48.5310 48.5563 48.6403 48.6736 48.7213 48.7461 48.8428 48.9257 48.9748 49.0739 49.1105 49.2641 49.4642 49.5840 49.9796 50.2260 51.4968 51.9846 52.2343 53.3022 53.6870 54.1496 54.2962 54.4360 54.9217 55.1748 56.0882 67.9859 68.6782 68.8895 69.2449 69.3815 69.8762 70.3857 70.4119 71.3424 73.6952 73.8020 74.1095 74.3907 74.6861 75.0912 75.4120 75.7959 75.8917 686.3940 688.7788 692.1784 693.0658 693.4801 694.8011 695.0211 696.4715 696.7779 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 -0.896229 0.469406 0.471309 0.447382 0.448500 0.465063 -0.942026 0.445882 -0.937297 0.447611 0.457536 0.452137 -0.937725 0.448593 -0.953752 0.450275 -0.913601 0.457165 -0.898866 0.468236 0.467914 -0.898720 0.471886 0.473082 -0.902951 0.469862 0.469327 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 8.8962 0.5306 0.5287 0.5526 0.5515 0.5349 8.9420 0.5541 8.9373 0.5524 0.5425 0.5479 8.9377 0.5514 8.9538 0.5497 8.9136 0.5428 8.8989 0.5318 0.5321 8.8987 0.5281 0.5269 8.9030 0.5301 0.5307 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 -0.8962 0.4694 0.4713 0.4474 0.4485 0.4651 -0.9420 0.4459 -0.9373 0.4476 0.4575 0.4521 -0.9377 0.4486 -0.9538 0.4503 -0.9136 0.4572 -0.8989 0.4682 0.4679 -0.8987 0.4719 0.4731 -0.9030 0.4699 0.4693 1.6865 0.7651 0.7992 0.8274 0.8210 0.8065 1.6058 0.8288 1.6014 0.8201 0.8129 0.8178 1.5994 0.8197 1.5865 0.8259 1.6285 0.7751 1.6770 0.8020 0.7669 1.6946 0.7622 0.8026 1.6826 0.8063 0.7649 1.6865 0.7651 0.7992 0.8274 0.8210 0.8065 1.6058 0.8288 1.6014 0.8201 0.8129 0.8178 1.5994 0.8197 1.5865 0.8259 1.6285 0.7751 1.6770 0.8020 0.7669 1.6946 0.7622 0.8026 1.6826 0.8063 0.7649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.6487 0.1202 0.1197 0.1461 0.1538 0.6737 0.7009 0.6700 0.1351 0.6810 0.6875 0.1898 0.1487 0.7070 0.6986 0.1139 0.1253 0.7075 0.1126 0.6727 0.1913 0.1537 0.7764 0.6533 0.7644 0.1431 0.7604 0.6105 0.6119 0.7626 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010792743 -686.524886524218 0.41048 0.10113 0.51161 -0.59400 -0.13725 -0.73126 -0.23404 0.08562 -0.14842 0.90471 2.29960 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:1.0113,-1.3682,-1.6435;1.3317,-2.0895,-2.1937;.9425,-1.7308,-.7327;-2.1028,.0944,-.5497;2.105,.0969,-1.2601;-.9084,-2.3217,1.2862;1.6959,.3266,1.7097;2.0949,.5561,.845;-1.227,.2718,-2.1088;-.7998,1.1201,-1.8987;.8661,.8421,1.7208;-.5062,-.377,-2.0122;2.5153,.9072,-.9075;1.8267,1.5828,-1.033;-2.4858,.1054,.3532;-2.3009,-.7846,.7205;-1.8827,-2.3895,1.3711;-2.1448,-2.9675,.6472;.1931,2.538,-1.0898;-.1266,2.3855,-.1741;.047,3.4717,-1.2691;.7958,-2.0607,.9768;1.3965,-2.7401,1.2999;1.1435,-1.1973,1.3285;-.6687,1.7388,1.3732;-1.3915,1.1275,1.0654;-1.0768,2.3542,1.9902; 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 615.5100796361 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 3.146e-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 0.024 sec Total time needed 0.034 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:1.0113,-1.3682,-1.6435;1.3317,-2.0895,-2.1937;.9425,-1.7308,-.7327;-2.1028,.0944,-.5497;2.105,.0969,-1.2601;-.9084,-2.3217,1.2862;1.6959,.3266,1.7097;2.0949,.5561,.845;-1.227,.2718,-2.1088;-.7998,1.1201,-1.8987;.8661,.8421,1.7208;-.5062,-.377,-2.0122;2.5153,.9072,-.9075;1.8267,1.5828,-1.033;-2.4858,.1054,.3532;-2.3009,-.7846,.7205;-1.8827,-2.3895,1.3711;-2.1448,-2.9675,.6472;.1931,2.538,-1.0898;-.1266,2.3855,-.1741;.047,3.4717,-1.2691;.7958,-2.0607,.9768;1.3965,-2.7401,1.2999;1.1435,-1.1973,1.3285;-.6687,1.7388,1.3732;-1.3915,1.1275,1.0654;-1.0768,2.3542,1.9902; 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 1935 GEPOL Volume 1039.1252 GEPOL Surface-area 812.8468 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59772085 615.51007964 -1302.10780049 -2173.24258570 871.13478521 -0.07184835 -1368.85931499 682.26159414 2.00635552 44.999988642604 44.999988642604 89.999977285208 -45.099091886158 -4.025178280294 -49.124270166452 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 -530.3965 -530.3106 -530.2664 -530.2511 -530.0323 -529.8825 -529.8358 -529.8271 -529.7356 -30.6126 -30.4032 -30.2107 -30.0678 -29.9978 -29.8242 -29.7520 -29.4794 -29.3392 -16.3687 -16.3258 -15.9862 -15.9539 -15.8811 -15.7350 -15.6553 -15.5726 -15.5386 -13.5196 -13.0561 -12.9564 -12.4765 -12.2829 -12.1037 -11.8420 -11.7042 -11.2856 -10.2907 -10.2150 -10.1516 -10.0895 -9.8960 -9.8821 -9.8305 -9.7395 -9.6938 2.7989 3.9315 4.3488 4.8472 5.0684 5.7656 6.0001 7.0425 7.6062 7.8269 8.4607 8.7730 8.9081 9.0753 9.5118 9.6604 9.9882 10.0861 22.2773 22.7295 22.9410 23.2737 23.6695 23.7914 23.9282 24.1352 24.5802 24.8388 25.3967 25.7846 26.1398 26.6274 26.7336 26.9223 27.0894 27.4612 27.7404 27.8173 28.5398 28.8842 29.0056 29.6204 30.0587 30.6918 30.8380 31.4165 31.5421 31.6829 32.1151 32.2552 32.4193 32.6105 33.4703 33.8767 34.0809 34.2660 35.2875 35.8962 37.4152 38.2150 38.9507 39.9426 40.1232 46.1924 47.3653 48.0664 48.1005 48.3129 48.3327 48.3461 48.3829 48.4708 48.5330 48.5586 48.6414 48.6735 48.7241 48.7460 48.8436 48.9236 48.9754 49.0717 49.1109 49.2608 49.4553 49.5794 49.9842 50.2268 51.5022 51.9923 52.2358 53.3039 53.6853 54.1411 54.2849 54.4239 54.9171 55.1672 56.0747 67.9778 68.6633 68.8892 69.2453 69.3824 69.8838 70.3910 70.4208 71.3560 73.6929 73.7992 74.1047 74.3845 74.6851 75.0979 75.4340 75.8193 75.9253 686.3950 688.7815 692.1724 693.0723 693.4770 694.8038 695.0258 696.4820 696.7845 -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 -0.896259 0.469368 0.471333 0.447471 0.448534 0.465135 -0.942246 0.446085 -0.937282 0.447567 0.457544 0.452173 -0.937607 0.448610 -0.953964 0.450462 -0.913622 0.457246 -0.898971 0.468212 0.467839 -0.898815 0.471857 0.473150 -0.903020 0.469926 0.469273 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 8.8963 0.5306 0.5287 0.5525 0.5515 0.5349 8.9422 0.5539 8.9373 0.5524 0.5425 0.5478 8.9376 0.5514 8.9540 0.5495 8.9136 0.5428 8.8990 0.5318 0.5322 8.8988 0.5281 0.5269 8.9030 0.5301 0.5307 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 -0.8963 0.4694 0.4713 0.4475 0.4485 0.4651 -0.9422 0.4461 -0.9373 0.4476 0.4575 0.4522 -0.9376 0.4486 -0.9540 0.4505 -0.9136 0.4572 -0.8990 0.4682 0.4678 -0.8988 0.4719 0.4731 -0.9030 0.4699 0.4693 1.6865 0.7652 0.7992 0.8274 0.8209 0.8064 1.6057 0.8286 1.6014 0.8201 0.8130 0.8179 1.5997 0.8197 1.5864 0.8257 1.6286 0.7751 1.6768 0.8020 0.7669 1.6945 0.7622 0.8025 1.6826 0.8063 0.7650 1.6865 0.7652 0.7992 0.8274 0.8209 0.8064 1.6057 0.8286 1.6014 0.8201 0.8130 0.8179 1.5997 0.8197 1.5864 0.8257 1.6286 0.7751 1.6768 0.8020 0.7669 1.6945 0.7622 0.8025 1.6826 0.8063 0.7650 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7630 0.6484 0.1201 0.1200 0.1464 0.1539 0.6734 0.7009 0.6698 0.1352 0.6805 0.6874 0.1902 0.1490 0.7072 0.6983 0.1137 0.1254 0.7074 0.1127 0.6723 0.1918 0.1539 0.7763 0.6531 0.7645 0.1434 0.7604 0.6100 0.6113 0.7626 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010793557 -686.524932322382 0.41761 0.10149 0.51911 -0.59599 -0.13864 -0.73464 -0.23993 0.08530 -0.15463 0.91273 2.31997 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:1.0117,-1.3657,-1.6435;1.3311,-2.0869,-2.1943;.9421,-1.7291,-.7332;-2.1048,.0936,-.551;2.1068,.098,-1.2565;-.9084,-2.3186,1.2865;1.6967,.3252,1.7093;2.0957,.5556,.8448;-1.2287,.2702,-2.1086;-.8017,1.1188,-1.8998;.8665,.8405,1.7204;-.5071,-.3778,-2.0123;2.5177,.9087,-.9054;1.8279,1.5834,-1.0286;-2.4864,.1054,.3526;-2.3011,-.7847,.7197;-1.8825,-2.3861,1.3739;-2.1457,-2.967,.6534;.1939,2.5366,-1.0897;-.128,2.3825,-.1751;.0493,3.4708,-1.2671;.7954,-2.0596,.9742;1.3977,-2.7391,1.2944;1.1415,-1.1962,1.3286;-.6686,1.7358,1.371;-1.3925,1.125,1.0644;-1.0755,2.3535,1.9863; 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 615.6670621577 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 0.025 sec Total time needed 0.035 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:1.0117,-1.3657,-1.6435;1.3311,-2.0869,-2.1943;.9421,-1.7291,-.7332;-2.1048,.0936,-.551;2.1068,.098,-1.2565;-.9084,-2.3186,1.2865;1.6967,.3252,1.7093;2.0957,.5556,.8448;-1.2287,.2702,-2.1086;-.8017,1.1188,-1.8998;.8665,.8405,1.7204;-.5071,-.3778,-2.0123;2.5177,.9087,-.9054;1.8279,1.5834,-1.0286;-2.4864,.1054,.3526;-2.3011,-.7847,.7197;-1.8825,-2.3861,1.3739;-2.1457,-2.967,.6534;.1939,2.5366,-1.0897;-.128,2.3825,-.1751;.0493,3.4708,-1.2671;.7954,-2.0596,.9742;1.3977,-2.7391,1.2944;1.1415,-1.1962,1.3286;-.6686,1.7358,1.371;-1.3925,1.125,1.0644;-1.0755,2.3535,1.9863; 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 1936 GEPOL Volume 1038.9273 GEPOL Surface-area 812.5399 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59776445 615.66706216 -1302.26482660 -2173.55305103 871.28822442 -0.07185770 -1368.86289323 682.26512879 2.00635037 44.999988410822 44.999988410822 89.999976821645 -45.099497241901 -4.025299756881 -49.124796998782 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 -530.3952 -530.3087 -530.2671 -530.2485 -530.0368 -529.8821 -529.8388 -529.8288 -529.7342 -30.6137 -30.4040 -30.2116 -30.0710 -29.9981 -29.8266 -29.7538 -29.4792 -29.3388 -16.3675 -16.3257 -15.9887 -15.9562 -15.8838 -15.7347 -15.6548 -15.5731 -15.5380 -13.5197 -13.0579 -12.9582 -12.4800 -12.2840 -12.1063 -11.8432 -11.7048 -11.2870 -10.2905 -10.2135 -10.1506 -10.0901 -9.8987 -9.8806 -9.8316 -9.7410 -9.6926 2.8003 3.9341 4.3506 4.8494 5.0715 5.7660 6.0024 7.0468 7.6083 7.8296 8.4641 8.7797 8.9056 9.0793 9.5192 9.6657 9.9917 10.0944 22.2717 22.7235 22.9374 23.2710 23.6663 23.7910 23.9280 24.1302 24.5821 24.8330 25.3937 25.7828 26.1449 26.6293 26.7374 26.9190 27.0893 27.4634 27.7407 27.8168 28.5400 28.8862 29.0082 29.6252 30.0619 30.6887 30.8445 31.4298 31.5444 31.6899 32.1247 32.2541 32.4205 32.6177 33.4792 33.8863 34.0857 34.2738 35.2888 35.9013 37.4229 38.2238 38.9545 39.9338 40.1247 46.1994 47.3696 48.0649 48.1010 48.3095 48.3303 48.3442 48.3830 48.4694 48.5303 48.5577 48.6414 48.6731 48.7225 48.7487 48.8420 48.9248 48.9741 49.0698 49.1101 49.2599 49.4576 49.5805 49.9782 50.2241 51.4983 51.9944 52.2366 53.2973 53.6799 54.1373 54.2790 54.4155 54.9199 55.1627 56.0711 67.9849 68.6785 68.8848 69.2636 69.3892 69.8923 70.4025 70.4146 71.3746 73.7137 73.8089 74.1136 74.4034 74.6880 75.0998 75.4445 75.8330 75.9501 686.4010 688.7860 692.1768 693.0885 693.4842 694.8067 695.0398 696.4948 696.8002 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 -0.896357 0.469323 0.471366 0.447496 0.448537 0.465210 -0.942220 0.446065 -0.937167 0.447555 0.457581 0.452200 -0.937574 0.448606 -0.954007 0.450532 -0.913605 0.457228 -0.899115 0.468201 0.467782 -0.898814 0.471864 0.473192 -0.903123 0.470000 0.469245 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 8.8964 0.5307 0.5286 0.5525 0.5515 0.5348 8.9422 0.5539 8.9372 0.5524 0.5424 0.5478 8.9376 0.5514 8.9540 0.5495 8.9136 0.5428 8.8991 0.5318 0.5322 8.8988 0.5281 0.5268 8.9031 0.5300 0.5308 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 -0.8964 0.4693 0.4714 0.4475 0.4485 0.4652 -0.9422 0.4461 -0.9372 0.4476 0.4576 0.4522 -0.9376 0.4486 -0.9540 0.4505 -0.9136 0.4572 -0.8991 0.4682 0.4678 -0.8988 0.4719 0.4732 -0.9031 0.4700 0.4692 1.6864 0.7652 0.7991 0.8273 0.8209 0.8063 1.6058 0.8287 1.6016 0.8201 0.8129 0.8179 1.5998 0.8198 1.5864 0.8256 1.6287 0.7751 1.6766 0.8021 0.7670 1.6946 0.7622 0.8024 1.6826 0.8062 0.7650 1.6864 0.7652 0.7991 0.8273 0.8209 0.8063 1.6058 0.8287 1.6016 0.8201 0.8129 0.8179 1.5998 0.8198 1.5864 0.8256 1.6287 0.7751 1.6766 0.8021 0.7670 1.6946 0.7622 0.8024 1.6826 0.8062 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.6481 0.1201 0.1202 0.1467 0.1541 0.6733 0.7009 0.6697 0.1352 0.6803 0.6873 0.1904 0.1493 0.7074 0.6982 0.1135 0.1254 0.7072 0.1129 0.6720 0.1922 0.1541 0.7763 0.6528 0.7645 0.1437 0.7604 0.6097 0.6109 0.7626 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010799199 -686.524926527716 0.41241 0.10092 0.51333 -0.59835 -0.13978 -0.73814 -0.23886 0.08551 -0.15335 0.91207 2.31829 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:1.0115,-1.3646,-1.6441;1.3312,-2.0861,-2.1943;.9422,-1.7275,-.7335;-2.1043,.0928,-.5507;2.1074,.0989,-1.2562;-.9087,-2.3168,1.2886;1.6966,.3249,1.71;2.0961,.555,.8457;-1.2297,.2696,-2.1093;-.8028,1.118,-1.8995;.8662,.8399,1.7201;-.508,-.3783,-2.0125;2.5178,.909,-.9031;1.8291,1.5842,-1.0291;-2.4871,.1049,.3524;-2.3009,-.7846,.7203;-1.8827,-2.3859,1.3757;-2.145,-2.9646,.6537;.1941,2.5357,-1.0899;-.125,2.3822,-.1742;.0487,3.4698,-1.2672;.795,-2.0592,.9731;1.396,-2.7396,1.2937;1.143,-1.1961,1.3267;-.669,1.7353,1.3698;-1.3922,1.1239,1.0626;-1.0763,2.3516,1.986; 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 615.7037137979 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 0.010 sec Total time needed 0.020 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:1.0115,-1.3646,-1.6441;1.3312,-2.0861,-2.1943;.9422,-1.7275,-.7335;-2.1043,.0928,-.5507;2.1074,.0989,-1.2562;-.9087,-2.3168,1.2886;1.6966,.3249,1.71;2.0961,.555,.8457;-1.2297,.2696,-2.1093;-.8028,1.118,-1.8995;.8662,.8399,1.7201;-.508,-.3783,-2.0125;2.5178,.909,-.9031;1.8291,1.5842,-1.0291;-2.4871,.1049,.3524;-2.3009,-.7846,.7203;-1.8827,-2.3859,1.3757;-2.145,-2.9646,.6537;.1941,2.5357,-1.0899;-.125,2.3822,-.1742;.0487,3.4698,-1.2672;.795,-2.0592,.9731;1.396,-2.7396,1.2937;1.143,-1.1961,1.3267;-.669,1.7353,1.3698;-1.3922,1.1239,1.0626;-1.0763,2.3516,1.986; 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 1935 GEPOL Volume 1038.8424 GEPOL Surface-area 812.4292 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59778184 615.70371380 -1302.30149563 -2173.61882201 871.31732637 -0.07186489 -1368.86431716 682.26653533 2.00634832 44.999989461820 44.999989461820 89.999978923640 -45.099674907008 -4.025333622918 -49.125008529926 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 -530.3969 -530.3080 -530.2652 -530.2477 -530.0323 -529.8844 -529.8360 -529.8322 -529.7371 -30.6147 -30.4046 -30.2121 -30.0725 -29.9981 -29.8280 -29.7540 -29.4804 -29.3399 -16.3689 -16.3265 -15.9875 -15.9560 -15.8846 -15.7350 -15.6551 -15.5724 -15.5374 -13.5211 -13.0579 -12.9573 -12.4809 -12.2869 -12.1083 -11.8424 -11.7074 -11.2880 -10.2899 -10.2151 -10.1502 -10.0874 -9.8985 -9.8819 -9.8307 -9.7418 -9.6945 2.8005 3.9355 4.3515 4.8512 5.0722 5.7674 6.0044 7.0474 7.6072 7.8314 8.4655 8.7820 8.9031 9.0814 9.5193 9.6667 9.9928 10.0948 22.2703 22.7240 22.9351 23.2681 23.6658 23.7905 23.9273 24.1297 24.5807 24.8328 25.3937 25.7812 26.1504 26.6276 26.7399 26.9203 27.0923 27.4639 27.7464 27.8158 28.5417 28.8870 29.0078 29.6204 30.0645 30.6878 30.8503 31.4287 31.5481 31.6962 32.1298 32.2593 32.4209 32.6121 33.4834 33.8893 34.0884 34.2727 35.2956 35.9079 37.4208 38.2254 38.9509 39.9450 40.1219 46.2043 47.3697 48.0641 48.1008 48.3085 48.3294 48.3444 48.3802 48.4693 48.5303 48.5568 48.6420 48.6719 48.7209 48.7469 48.8405 48.9245 48.9744 49.0727 49.1123 49.2618 49.4543 49.5785 49.9782 50.2205 51.4990 51.9879 52.2307 53.2957 53.6783 54.1374 54.2801 54.4118 54.9211 55.1600 56.0692 67.9850 68.6716 68.8845 69.2720 69.3902 69.9022 70.4087 70.4225 71.3713 73.7221 73.8225 74.1114 74.4055 74.6945 75.1000 75.4403 75.8289 75.9631 686.4015 688.7877 692.1830 693.0930 693.4806 694.8107 695.0417 696.4991 696.8065 -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 -0.896418 0.469292 0.471399 0.447553 0.448538 0.465174 -0.942308 0.446138 -0.937140 0.447504 0.457588 0.452208 -0.937455 0.448628 -0.954017 0.450562 -0.913560 0.457232 -0.899174 0.468239 0.467720 -0.898896 0.471869 0.473249 -0.903172 0.470012 0.469236 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 8.8964 0.5307 0.5286 0.5524 0.5515 0.5348 8.9423 0.5539 8.9371 0.5525 0.5424 0.5478 8.9375 0.5514 8.9540 0.5494 8.9136 0.5428 8.8992 0.5318 0.5323 8.8989 0.5281 0.5268 8.9032 0.5300 0.5308 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 -0.8964 0.4693 0.4714 0.4476 0.4485 0.4652 -0.9423 0.4461 -0.9371 0.4475 0.4576 0.4522 -0.9375 0.4486 -0.9540 0.4506 -0.9136 0.4572 -0.8992 0.4682 0.4677 -0.8989 0.4719 0.4732 -0.9032 0.4700 0.4692 1.6864 0.7652 0.7991 0.8273 0.8209 0.8064 1.6058 0.8286 1.6016 0.8201 0.8129 0.8179 1.6000 0.8197 1.5865 0.8256 1.6288 0.7751 1.6765 0.8020 0.7670 1.6946 0.7622 0.8024 1.6825 0.8062 0.7650 1.6864 0.7652 0.7991 0.8273 0.8209 0.8064 1.6058 0.8286 1.6016 0.8201 0.8129 0.8179 1.6000 0.8197 1.5865 0.8256 1.6288 0.7751 1.6765 0.8020 0.7670 1.6946 0.7622 0.8024 1.6825 0.8062 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6479 0.1201 0.1203 0.1469 0.1541 0.6732 0.7010 0.6698 0.1352 0.6801 0.6873 0.1906 0.1495 0.7075 0.6981 0.1134 0.1254 0.7072 0.1130 0.6719 0.1924 0.1542 0.7763 0.6527 0.7646 0.1438 0.7604 0.6094 0.6107 0.7626 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010801241 -686.524932436878 0.41927 0.10133 0.52059 -0.59685 -0.13982 -0.73668 -0.24074 0.08527 -0.15547 0.91536 2.32665 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:1.0115,-1.3646,-1.6441;1.3312,-2.0861,-2.1943;.9422,-1.7275,-.7335;-2.1043,.0928,-.5507;2.1074,.0989,-1.2562;-.9087,-2.3168,1.2886;1.6966,.3249,1.71;2.0961,.555,.8457;-1.2297,.2696,-2.1093;-.8028,1.118,-1.8995;.8662,.8399,1.7201;-.508,-.3783,-2.0125;2.5178,.909,-.9031;1.8291,1.5842,-1.0291;-2.4871,.1049,.3524;-2.3009,-.7846,.7203;-1.8827,-2.3859,1.3757;-2.145,-2.9646,.6537;.1941,2.5357,-1.0899;-.125,2.3822,-.1742;.0487,3.4698,-1.2672;.795,-2.0592,.9731;1.396,-2.7396,1.2937;1.143,-1.1961,1.3267;-.669,1.7353,1.3698;-1.3922,1.1239,1.0626;-1.0763,2.3516,1.986; 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 615.7037137979 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 0.010 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 0.021 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:1.0115,-1.3646,-1.6441;1.3312,-2.0861,-2.1943;.9422,-1.7275,-.7335;-2.1043,.0928,-.5507;2.1074,.0989,-1.2562;-.9087,-2.3168,1.2886;1.6966,.3249,1.71;2.0961,.555,.8457;-1.2297,.2696,-2.1093;-.8028,1.118,-1.8995;.8662,.8399,1.7201;-.508,-.3783,-2.0125;2.5178,.909,-.9031;1.8291,1.5842,-1.0291;-2.4871,.1049,.3524;-2.3009,-.7846,.7203;-1.8827,-2.3859,1.3757;-2.145,-2.9646,.6537;.1941,2.5357,-1.0899;-.125,2.3822,-.1742;.0487,3.4698,-1.2672;.795,-2.0592,.9731;1.396,-2.7396,1.2937;1.143,-1.1961,1.3267;-.669,1.7353,1.3698;-1.3922,1.1239,1.0626;-1.0763,2.3516,1.986; 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 1935 GEPOL Volume 1038.8424 GEPOL Surface-area 812.4292 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59777841 615.70371380 -1302.30149220 -2173.61884058 871.31734837 -0.07185832 -1368.86416003 682.26638162 2.00634854 44.999989467802 44.999989467802 89.999978935605 -45.099682008441 -4.025335274167 -49.125017282608 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 -530.3974 -530.3079 -530.2648 -530.2465 -530.0328 -529.8830 -529.8389 -529.8288 -529.7370 -30.6146 -30.4044 -30.2119 -30.0724 -29.9977 -29.8276 -29.7544 -29.4800 -29.3399 -16.3688 -16.3263 -15.9875 -15.9557 -15.8846 -15.7352 -15.6550 -15.5718 -15.5376 -13.5210 -13.0580 -12.9571 -12.4807 -12.2868 -12.1083 -11.8424 -11.7074 -11.2879 -10.2898 -10.2147 -10.1501 -10.0870 -9.8985 -9.8813 -9.8311 -9.7410 -9.6947 2.8006 3.9356 4.3516 4.8513 5.0723 5.7674 6.0044 7.0476 7.6073 7.8314 8.4654 8.7821 8.9031 9.0815 9.5193 9.6666 9.9928 10.0949 22.2703 22.7240 22.9350 23.2682 23.6659 23.7906 23.9275 24.1296 24.5809 24.8329 25.3937 25.7815 26.1504 26.6280 26.7399 26.9202 27.0924 27.4640 27.7465 27.8159 28.5416 28.8871 29.0080 29.6207 30.0646 30.6879 30.8505 31.4290 31.5480 31.6962 32.1298 32.2593 32.4211 32.6120 33.4835 33.8893 34.0885 34.2728 35.2957 35.9081 37.4210 38.2256 38.9512 39.9449 40.1221 46.2044 47.3699 48.0642 48.1007 48.3087 48.3296 48.3444 48.3803 48.4693 48.5306 48.5567 48.6421 48.6720 48.7210 48.7471 48.8405 48.9247 48.9741 49.0728 49.1126 49.2618 49.4544 49.5785 49.9784 50.2206 51.4993 51.9878 52.2306 53.2957 53.6784 54.1375 54.2802 54.4119 54.9212 55.1603 56.0691 67.9851 68.6719 68.8841 69.2722 69.3905 69.9023 70.4090 70.4226 71.3713 73.7224 73.8226 74.1117 74.4055 74.6944 75.1002 75.4403 75.8288 75.9634 686.4020 688.7876 692.1829 693.0933 693.4819 694.8100 695.0420 696.4999 696.8064 -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 -0.896433 0.469281 0.471416 0.447555 0.448519 0.465157 -0.942317 0.446193 -0.937135 0.447481 0.457564 0.452222 -0.937432 0.448639 -0.954015 0.450563 -0.913543 0.457251 -0.899183 0.468272 0.467693 -0.898915 0.471882 0.473238 -0.903198 0.470013 0.469231 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 8.8964 0.5307 0.5286 0.5524 0.5515 0.5348 8.9423 0.5538 8.9371 0.5525 0.5424 0.5478 8.9374 0.5514 8.9540 0.5494 8.9135 0.5427 8.8992 0.5317 0.5323 8.8989 0.5281 0.5268 8.9032 0.5300 0.5308 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 -0.8964 0.4693 0.4714 0.4476 0.4485 0.4652 -0.9423 0.4462 -0.9371 0.4475 0.4576 0.4522 -0.9374 0.4486 -0.9540 0.4506 -0.9135 0.4573 -0.8992 0.4683 0.4677 -0.8989 0.4719 0.4732 -0.9032 0.4700 0.4692 1.6864 0.7652 0.7991 0.8273 0.8209 0.8064 1.6058 0.8286 1.6017 0.8201 0.8129 0.8179 1.6001 0.8197 1.5865 0.8256 1.6288 0.7750 1.6765 0.8020 0.7671 1.6945 0.7622 0.8024 1.6824 0.8062 0.7650 1.6864 0.7652 0.7991 0.8273 0.8209 0.8064 1.6058 0.8286 1.6017 0.8201 0.8129 0.8179 1.6001 0.8197 1.5865 0.8256 1.6288 0.7750 1.6765 0.8020 0.7671 1.6945 0.7622 0.8024 1.6824 0.8062 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6478 0.1201 0.1203 0.1469 0.1541 0.6732 0.7010 0.6698 0.1353 0.6800 0.6874 0.1907 0.1495 0.7075 0.6981 0.1134 0.1254 0.7072 0.1130 0.6719 0.1924 0.1542 0.7763 0.6527 0.7646 0.1438 0.7604 0.6094 0.6106 0.7627 0 1 0 2 0 4 0 11 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 13 18 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010801241 -686.524929007852 0.41927 0.10112 0.52038 -0.59685 -0.14004 -0.73689 -0.24074 0.08534 -0.15540 0.91540 2.32677