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:3.1663,-.2128,.5771;2.726,.3248,-.1286;3.5182,-.9808,.1163;-.5101,1.883,.6675;-.7801,.0864,-2.1006;.0103,-2.2884,1.2314;1.8836,1.1718,-1.3139;1.2774,.4771,-1.6405;-.9493,.8024,1.8112;-1.6293,.2346,1.391;1.2782,1.7708,-.836;-.184,.2015,1.9173;-.1429,-.6466,-1.9727;-.2946,-.9251,-1.0642;-.2425,2.4918,-.0762;-.326,3.386,.2672;-.6742,-2.8838,.8591;-.3723,-3.0615,-.0383;-1.7691,1.5854,-2.1581;-1.2827,2.0118,-1.4194;-1.4193,2.0131,-2.9497;1.0742,-1.0696,1.9483;1.8812,-.7738,1.4484;1.3735,-1.2786,2.8387;-2.6752,-1.0173,.5986;-2.6451,-.743,-.3247;-2.0029,-1.7313,.664; 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 602.8088646222 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 3.053e-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:3.1663,-.2128,.5771;2.726,.3248,-.1286;3.5182,-.9808,.1163;-.5101,1.883,.6675;-.7801,.0864,-2.1006;.0103,-2.2884,1.2314;1.8836,1.1718,-1.3139;1.2774,.4771,-1.6405;-.9493,.8024,1.8112;-1.6293,.2346,1.391;1.2782,1.7708,-.836;-.184,.2015,1.9173;-.1429,-.6466,-1.9727;-.2946,-.9251,-1.0642;-.2425,2.4918,-.0762;-.326,3.386,.2672;-.6742,-2.8838,.8591;-.3723,-3.0615,-.0383;-1.7691,1.5854,-2.1581;-1.2827,2.0118,-1.4194;-1.4193,2.0131,-2.9497;1.0742,-1.0696,1.9483;1.8812,-.7738,1.4484;1.3735,-1.2786,2.8387;-2.6752,-1.0173,.5986;-2.6451,-.743,-.3247;-2.0029,-1.7313,.664; 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 1969 GEPOL Volume 1051.6394 GEPOL Surface-area 852.9119 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58837315 602.80886462 -1289.39723778 -2146.85782346 857.46058568 -0.08222013 -1368.86234348 682.27397033 2.00632356 44.999997490018 44.999997490018 89.999994980035 -45.099137203697 -4.021069979824 -49.120207183521 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 -530.2975 -530.1871 -530.1451 -530.0804 -530.0641 -530.0453 -530.0363 -529.8794 -529.8340 -30.5426 -30.3470 -30.2255 -30.1079 -29.9654 -29.8382 -29.7791 -29.4976 -29.4299 -16.1703 -16.1255 -15.9552 -15.8624 -15.7964 -15.7646 -15.7341 -15.6471 -15.5890 -13.3643 -13.2402 -12.5953 -12.5500 -12.3096 -12.1943 -12.0760 -11.7364 -11.3753 -10.1977 -10.1085 -10.0393 -9.9987 -9.9815 -9.8819 -9.8647 -9.8101 -9.7857 2.4018 3.9086 4.1029 4.8860 5.0715 5.3302 6.0142 6.5974 7.1997 7.8731 8.4039 8.4544 8.5691 9.1598 9.4132 9.5441 10.1570 10.2269 21.8839 22.2558 22.6092 22.8725 23.6047 23.6162 24.0734 24.4590 24.6022 25.0447 25.1237 25.4474 25.7227 26.2522 26.5980 26.6888 26.8350 27.3999 27.7932 27.9618 28.2536 28.4235 28.8072 29.0634 29.7224 30.3133 30.7982 31.1544 31.3603 31.6533 32.0741 32.3685 32.5710 32.8119 33.5279 33.6142 33.8042 34.1647 34.7362 35.3620 36.3321 37.7980 38.6348 38.9908 39.4964 47.0732 47.1258 47.9262 48.1169 48.2193 48.3405 48.3575 48.3717 48.4340 48.5451 48.5526 48.5887 48.6872 48.7371 48.8110 48.8318 48.8671 48.9587 49.0029 49.0327 49.2455 49.3443 49.4951 49.5072 49.8152 50.7940 50.9386 51.5410 51.7546 53.1324 53.6746 53.8927 54.2917 54.7519 55.4000 55.9709 67.7059 68.1290 68.5516 68.7395 69.4132 69.5143 69.5777 70.1084 70.6260 73.8453 74.0377 74.2842 74.6059 74.7147 75.1416 75.6430 76.4795 76.6868 687.2222 687.6138 691.0764 692.5626 693.9936 694.0681 695.9375 696.3293 696.9328 -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 -0.918242 0.464546 0.459536 0.473478 0.453768 0.465401 -0.939472 0.447106 -0.948752 0.448905 0.454117 0.457701 -0.917529 0.446606 -0.907326 0.466226 -0.910228 0.461602 -0.913871 0.460341 0.458626 -0.902682 0.474419 0.469099 -0.914994 0.454161 0.457459 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 8.9182 0.5355 0.5405 0.5265 0.5462 0.5346 8.9395 0.5529 8.9488 0.5511 0.5459 0.5423 8.9175 0.5534 8.9073 0.5338 8.9102 0.5384 8.9139 0.5397 0.5414 8.9027 0.5256 0.5309 8.9150 0.5458 0.5425 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 -0.9182 0.4645 0.4595 0.4735 0.4538 0.4654 -0.9395 0.4471 -0.9488 0.4489 0.4541 0.4577 -0.9175 0.4466 -0.9073 0.4662 -0.9102 0.4616 -0.9139 0.4603 0.4586 -0.9027 0.4744 0.4691 -0.9150 0.4542 0.4575 1.6289 0.8123 0.7730 0.8012 0.8219 0.8061 1.6066 0.8254 1.5966 0.8254 0.8157 0.8139 1.6160 0.8000 1.6775 0.7678 1.6379 0.7731 1.6272 0.8128 0.7740 1.6859 0.8020 0.7641 1.6248 0.7840 0.8173 1.6289 0.8123 0.7730 0.8012 0.8219 0.8061 1.6066 0.8254 1.5966 0.8254 0.8157 0.8139 1.6160 0.8000 1.6775 0.7678 1.6379 0.7731 1.6272 0.8128 0.7740 1.6859 0.8020 0.7641 1.6248 0.7840 0.8173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6367 0.7736 0.1856 0.1758 0.1883 0.6100 0.6718 0.1500 0.6696 0.1342 0.6866 0.6954 0.1394 0.6783 0.6791 0.1481 0.1201 0.1338 0.7621 0.7650 0.1415 0.7699 0.1504 0.6681 0.7753 0.6137 0.7624 0.7713 0.6656 0 1 0 2 0 22 1 6 3 8 3 14 4 12 4 18 5 16 5 21 6 7 6 10 7 12 8 9 8 11 9 24 10 14 11 21 12 13 14 15 14 19 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010567205 -686.522655072601 1.06250 0.10349 1.16599 0.13622 -0.06287 0.07335 -0.42214 0.12964 -0.29250 1.20436 3.06123 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:3.1674,-.213,.5763;2.7266,.3238,-.13;3.5211,-.9801,.1152;-.5072,1.8869,.6672;-.7816,.0824,-2.0933;.01,-2.2885,1.2314;1.8825,1.1729,-1.3146;1.2778,.478,-1.6434;-.9503,.8026,1.81;-1.6307,.2345,1.3927;1.2757,1.7688,-.8364;-.1861,.2005,1.9176;-.1407,-.6493,-1.9697;-.2897,-.9329,-1.0617;-.2426,2.497,-.0757;-.3282,3.3916,.2675;-.6754,-2.8815,.8576;-.3746,-3.062,-.0387;-1.7681,1.5837,-2.1563;-1.2834,2.0098,-1.4169;-1.4222,2.0125,-2.9458;1.0741,-1.0691,1.9487;1.8807,-.7739,1.4482;1.3749,-1.2804,2.838;-2.675,-1.0133,.5932;-2.6381,-.7413,-.3293;-2.0076,-1.7313,.6614; 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 602.8508965735 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 3.059e-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 0.035 sec Total time needed 0.045 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:3.1674,-.213,.5763;2.7266,.3238,-.13;3.5211,-.9801,.1152;-.5072,1.8869,.6672;-.7816,.0824,-2.0933;.01,-2.2885,1.2314;1.8825,1.1729,-1.3146;1.2778,.478,-1.6434;-.9503,.8026,1.81;-1.6307,.2345,1.3927;1.2757,1.7688,-.8364;-.1861,.2005,1.9176;-.1407,-.6493,-1.9697;-.2897,-.9329,-1.0617;-.2426,2.497,-.0757;-.3282,3.3916,.2675;-.6754,-2.8815,.8576;-.3746,-3.062,-.0387;-1.7681,1.5837,-2.1563;-1.2834,2.0098,-1.4169;-1.4222,2.0125,-2.9458;1.0741,-1.0691,1.9487;1.8807,-.7739,1.4482;1.3749,-1.2804,2.838;-2.675,-1.0133,.5932;-2.6381,-.7413,-.3293;-2.0076,-1.7313,.6614; 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 1971 GEPOL Volume 1051.6775 GEPOL Surface-area 852.8873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58835038 602.85089657 -1289.43924696 -2146.94545077 857.50620382 -0.08204345 -1368.87292021 682.28456983 2.00630790 44.999996102287 44.999996102287 89.999992204575 -45.100519253816 -4.021078005222 -49.121597259039 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 -530.2983 -530.1899 -530.1419 -530.0738 -530.0649 -530.0502 -530.0367 -529.8791 -529.8283 -30.5435 -30.3505 -30.2288 -30.1061 -29.9744 -29.8420 -29.7867 -29.5015 -29.4348 -16.1752 -16.1332 -15.9655 -15.8582 -15.8033 -15.7766 -15.7311 -15.6475 -15.5925 -13.3645 -13.2394 -12.5953 -12.5524 -12.3106 -12.1933 -12.0755 -11.7355 -11.3753 -10.1983 -10.1114 -10.0403 -10.0031 -9.9851 -9.8826 -9.8652 -9.8091 -9.7868 2.4036 3.9099 4.1028 4.8850 5.0754 5.3456 6.0158 6.5979 7.2061 7.8736 8.4005 8.4572 8.5723 9.1597 9.4121 9.5488 10.1491 10.2177 21.8909 22.2629 22.6097 22.8881 23.6086 23.6263 24.0777 24.4538 24.6053 25.0500 25.1287 25.4553 25.7242 26.2580 26.5970 26.6935 26.8481 27.3942 27.7951 27.9583 28.2554 28.4286 28.8204 29.0560 29.7226 30.3035 30.7865 31.1547 31.3584 31.6496 32.0756 32.3648 32.5630 32.8130 33.5443 33.6217 33.8134 34.1553 34.7437 35.3891 36.3310 37.8055 38.6272 38.9748 39.4932 47.0702 47.1181 47.9238 48.1169 48.2246 48.3389 48.3577 48.3721 48.4336 48.5431 48.5444 48.5866 48.6824 48.7331 48.8078 48.8262 48.8656 48.9586 48.9968 49.0354 49.2385 49.3416 49.4863 49.5058 49.8168 50.8134 50.9524 51.5613 51.7773 53.1370 53.6773 53.9011 54.2961 54.7569 55.4120 55.9801 67.7034 68.1227 68.6005 68.7449 69.4230 69.5294 69.5931 70.1098 70.6524 73.8236 74.0227 74.3020 74.6168 74.7292 75.1456 75.6439 76.4360 76.6595 687.2255 687.6194 691.0694 692.5625 693.9719 694.0590 695.9201 696.3205 696.9151 -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 -0.918179 0.464470 0.459506 0.473434 0.453999 0.465436 -0.939471 0.447200 -0.948908 0.448886 0.453997 0.457611 -0.917560 0.446493 -0.907229 0.466404 -0.910279 0.461666 -0.914003 0.460398 0.458643 -0.902592 0.474344 0.469112 -0.914928 0.454080 0.457469 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 8.9182 0.5355 0.5405 0.5266 0.5460 0.5346 8.9395 0.5528 8.9489 0.5511 0.5460 0.5424 8.9176 0.5535 8.9072 0.5336 8.9103 0.5383 8.9140 0.5396 0.5414 8.9026 0.5257 0.5309 8.9149 0.5459 0.5425 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 -0.9182 0.4645 0.4595 0.4734 0.4540 0.4654 -0.9395 0.4472 -0.9489 0.4489 0.4540 0.4576 -0.9176 0.4465 -0.9072 0.4664 -0.9103 0.4617 -0.9140 0.4604 0.4586 -0.9026 0.4743 0.4691 -0.9149 0.4541 0.4575 1.6290 0.8123 0.7730 0.8013 0.8215 0.8061 1.6065 0.8253 1.5963 0.8255 0.8159 0.8139 1.6161 0.8003 1.6775 0.7677 1.6377 0.7731 1.6268 0.8129 0.7740 1.6860 0.8021 0.7641 1.6250 0.7842 0.8172 1.6290 0.8123 0.7730 0.8013 0.8215 0.8061 1.6065 0.8253 1.5963 0.8255 0.8159 0.8139 1.6161 0.8003 1.6775 0.7677 1.6377 0.7731 1.6268 0.8129 0.7740 1.6860 0.8021 0.7641 1.6250 0.7842 0.8172 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6370 0.7737 0.1853 0.1755 0.1877 0.6107 0.6717 0.1495 0.6696 0.1340 0.6866 0.6956 0.1393 0.6786 0.6794 0.1479 0.1200 0.1336 0.7619 0.7648 0.1414 0.7697 0.1500 0.6682 0.7753 0.6141 0.7624 0.7712 0.6661 0 1 0 2 0 22 1 6 3 8 3 14 4 12 4 18 5 16 5 21 6 7 6 10 7 12 8 9 8 11 9 24 10 14 11 21 12 13 14 15 14 19 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010568252 -686.522670033059 1.06012 0.10404 1.16416 0.11553 -0.06149 0.05404 -0.41209 0.12787 -0.28422 1.19958 3.04908 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:3.1674,-.213,.5763;2.7266,.3238,-.13;3.5211,-.9801,.1152;-.5072,1.8869,.6672;-.7816,.0824,-2.0933;.01,-2.2885,1.2314;1.8825,1.1729,-1.3146;1.2778,.478,-1.6434;-.9503,.8026,1.81;-1.6307,.2345,1.3927;1.2757,1.7688,-.8364;-.1861,.2005,1.9176;-.1407,-.6493,-1.9697;-.2897,-.9329,-1.0617;-.2426,2.497,-.0757;-.3282,3.3916,.2675;-.6754,-2.8815,.8576;-.3746,-3.062,-.0387;-1.7681,1.5837,-2.1563;-1.2834,2.0098,-1.4169;-1.4222,2.0125,-2.9458;1.0741,-1.0691,1.9487;1.8807,-.7739,1.4482;1.3749,-1.2804,2.838;-2.675,-1.0133,.5932;-2.6381,-.7413,-.3293;-2.0076,-1.7313,.6614; 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 602.8508965735 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 3.059e-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 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:3.1674,-.213,.5763;2.7266,.3238,-.13;3.5211,-.9801,.1152;-.5072,1.8869,.6672;-.7816,.0824,-2.0933;.01,-2.2885,1.2314;1.8825,1.1729,-1.3146;1.2778,.478,-1.6434;-.9503,.8026,1.81;-1.6307,.2345,1.3927;1.2757,1.7688,-.8364;-.1861,.2005,1.9176;-.1407,-.6493,-1.9697;-.2897,-.9329,-1.0617;-.2426,2.497,-.0757;-.3282,3.3916,.2675;-.6754,-2.8815,.8576;-.3746,-3.062,-.0387;-1.7681,1.5837,-2.1563;-1.2834,2.0098,-1.4169;-1.4222,2.0125,-2.9458;1.0741,-1.0691,1.9487;1.8807,-.7739,1.4482;1.3749,-1.2804,2.838;-2.675,-1.0133,.5932;-2.6381,-.7413,-.3293;-2.0076,-1.7313,.6614; 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 1971 GEPOL Volume 1051.6775 GEPOL Surface-area 852.8873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58830078 602.85089657 -1289.43919735 -2146.94260275 857.50340540 -0.08204368 -1368.86950303 682.28120226 2.00631279 44.999996100611 44.999996100611 89.999992201223 -45.100425874970 -4.021074596218 -49.121500471188 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 -530.2972 -530.1892 -530.1364 -530.0659 -530.0609 -530.0547 -530.0296 -529.8757 -529.8261 -30.5426 -30.3489 -30.2273 -30.1059 -29.9717 -29.8405 -29.7846 -29.5006 -29.4334 -16.1745 -16.1324 -15.9639 -15.8583 -15.8017 -15.7738 -15.7313 -15.6463 -15.5912 -13.3636 -13.2387 -12.5942 -12.5508 -12.3090 -12.1926 -12.0746 -11.7341 -11.3742 -10.1976 -10.1107 -10.0395 -10.0004 -9.9837 -9.8818 -9.8637 -9.8082 -9.7858 2.4040 3.9109 4.1032 4.8853 5.0763 5.3473 6.0162 6.5986 7.2064 7.8747 8.4012 8.4583 8.5730 9.1605 9.4129 9.5499 10.1498 10.2182 21.8916 22.2633 22.6104 22.8888 23.6091 23.6262 24.0787 24.4541 24.6060 25.0505 25.1295 25.4568 25.7252 26.2591 26.5984 26.6946 26.8491 27.3949 27.7957 27.9590 28.2558 28.4289 28.8219 29.0570 29.7236 30.3040 30.7871 31.1561 31.3601 31.6504 32.0771 32.3656 32.5643 32.8134 33.5452 33.6225 33.8151 34.1561 34.7449 35.3906 36.3314 37.8065 38.6279 38.9753 39.4944 47.0715 47.1192 47.9247 48.1176 48.2249 48.3401 48.3586 48.3738 48.4342 48.5438 48.5452 48.5878 48.6836 48.7339 48.8092 48.8275 48.8659 48.9595 48.9985 49.0363 49.2399 49.3422 49.4887 49.5059 49.8182 50.8149 50.9530 51.5622 51.7783 53.1374 53.6779 53.9016 54.2973 54.7569 55.4134 55.9814 67.7037 68.1238 68.6029 68.7462 69.4241 69.5299 69.5940 70.1103 70.6530 73.8249 74.0244 74.3034 74.6177 74.7305 75.1462 75.6445 76.4364 76.6598 687.2290 687.6218 691.0735 692.5619 693.9765 694.0639 695.9212 696.3228 696.9173 -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 -0.918193 0.464452 0.459514 0.473420 0.453971 0.465401 -0.939408 0.447195 -0.948884 0.448877 0.453980 0.457580 -0.917639 0.446524 -0.907225 0.466401 -0.910224 0.461654 -0.913832 0.460319 0.458616 -0.902572 0.474335 0.469105 -0.914830 0.454042 0.457419 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 8.9182 0.5355 0.5405 0.5266 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