Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4384,-.431,.1908;2.1025,.431,-.1698;3.297,-.2468,.5859;-2.4354,.4699,1.5927;-2.1998,-1.8917,-1.0319;2.2683,-1.4582,-1.2629;1.3731,1.7339,-.9229;.8356,1.2208,-1.5605;-.3434,2.5987,1.039;.082,3.2931,1.5545;.7393,2.0464,-.2425;-.4794,1.8605,1.6621;-1.6334,-1.1794,-.7175;-2.2193,-.5753,-.2067;-3.0796,.5156,.8503;-2.909,1.3796,.4458;1.9903,-1.9544,-2.0588;1.345,-2.5833,-1.7206;.0165,-.0098,-2.6368;-.6427,-.3569,-2.0082;.7406,-.6648,-2.5867;.2495,-1.6982,1.3349;-.3731,-1.6566,.5849;1.0653,-1.28,.9969;-.9236,.3828,2.5862;-.9062,.2944,3.5448;-.4538,-.4065,2.2215; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.7872020442 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 3.233e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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:2.4384,-.431,.1908;2.1025,.431,-.1698;3.297,-.2468,.5859;-2.4354,.4699,1.5927;-2.1998,-1.8917,-1.0319;2.2683,-1.4582,-1.2629;1.3731,1.7339,-.9229;.8356,1.2208,-1.5605;-.3434,2.5987,1.039;.082,3.2931,1.5545;.7393,2.0464,-.2425;-.4794,1.8605,1.6621;-1.6334,-1.1794,-.7175;-2.2193,-.5753,-.2067;-3.0796,.5156,.8503;-2.909,1.3796,.4458;1.9903,-1.9544,-2.0588;1.345,-2.5833,-1.7206;.0165,-.0098,-2.6368;-.6427,-.3569,-2.0082;.7406,-.6648,-2.5867;.2495,-1.6982,1.3349;-.3731,-1.6566,.5849;1.0653,-1.28,.9969;-.9236,.3828,2.5862;-.9062,.2944,3.5448;-.4538,-.4065,2.2215; 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 1973 GEPOL Volume 1048.4604 GEPOL Surface-area 841.6699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59001279 604.78720204 -1291.37721483 -2151.69504057 860.31782574 -0.07406083 -1368.83474644 682.24473365 2.00636909 44.999994653465 44.999994653465 89.999989306931 -45.096506026719 -4.021519653352 -49.118025680071 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 -530.3242 -530.3151 -530.2464 -530.2191 -530.1097 -530.0083 -529.8835 -529.7348 -529.7069 -30.5536 -30.3486 -30.2707 -30.0505 -29.9398 -29.9148 -29.6818 -29.5454 -29.3171 -16.3131 -16.1961 -16.0865 -15.9128 -15.7820 -15.7449 -15.7079 -15.6546 -15.4994 -13.3562 -13.1346 -12.8386 -12.6017 -12.2734 -11.9634 -11.7781 -11.7437 -11.3039 -10.2424 -10.1859 -10.1518 -10.0614 -10.0127 -9.8845 -9.8550 -9.7731 -9.6341 2.7192 3.7796 4.3207 4.7861 5.1304 5.3295 5.9147 6.5579 7.4159 7.9011 8.0297 8.4419 8.8407 9.1752 9.4398 9.5114 9.8945 10.0125 22.4333 22.6795 22.8505 23.2502 23.5614 23.8257 23.9197 24.3540 24.5713 24.8846 25.2280 25.4375 25.7713 26.0342 26.0684 27.0862 27.2590 27.5932 27.6841 27.9042 28.2358 28.5781 28.8472 29.3893 29.8916 30.4411 30.6805 31.2192 31.4253 31.4988 31.8829 32.2400 32.7873 33.1096 33.2676 33.6745 33.8317 34.1722 34.5795 34.8872 36.3790 37.8023 39.0424 39.3010 40.1626 46.3317 46.9403 47.9728 48.1661 48.2682 48.3309 48.3951 48.4702 48.4899 48.4973 48.5410 48.5941 48.6417 48.6942 48.7837 48.8333 48.8529 48.9424 49.0461 49.1736 49.1923 49.2991 49.5300 49.6236 50.1799 50.2980 52.0550 52.4345 53.0155 53.4094 53.5799 54.3325 54.8002 54.9138 55.3102 55.9689 67.2414 67.9338 68.3832 69.0296 69.6188 69.8193 70.0655 70.2665 71.1832 73.2401 73.7419 74.0571 74.3065 74.8693 74.9823 75.0836 75.5343 75.6062 686.9828 687.9994 690.5149 693.0261 693.3481 694.7269 695.0418 696.0949 696.6583 -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 -0.904111 0.466953 0.469099 0.463919 0.468404 0.458230 -0.953128 0.445701 -0.911345 0.461619 0.454018 0.464315 -0.894331 0.466351 -0.905227 0.459205 -0.913809 0.453989 -0.945297 0.449554 0.441622 -0.942531 0.451780 0.457702 -0.901772 0.471476 0.467615 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 8.9041 0.5330 0.5309 0.5361 0.5316 0.5418 8.9531 0.5543 8.9113 0.5384 0.5460 0.5357 8.8943 0.5336 8.9052 0.5408 8.9138 0.5460 8.9453 0.5504 0.5584 8.9425 0.5482 0.5423 8.9018 0.5285 0.5324 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 -0.9041 0.4670 0.4691 0.4639 0.4684 0.4582 -0.9531 0.4457 -0.9113 0.4616 0.4540 0.4643 -0.8943 0.4664 -0.9052 0.4592 -0.9138 0.4540 -0.9453 0.4496 0.4416 -0.9425 0.4518 0.4577 -0.9018 0.4715 0.4676 1.6797 0.8094 0.7656 0.8061 0.7651 0.8143 1.5874 0.8289 1.6301 0.7717 0.8207 0.8064 1.6896 0.8080 1.6429 0.7769 1.6210 0.7798 1.5897 0.8212 0.8296 1.6028 0.8170 0.8144 1.6811 0.7636 0.8080 1.6797 0.8094 0.7656 0.8061 0.7651 0.8143 1.5874 0.8289 1.6301 0.7717 0.8207 0.8064 1.6896 0.8080 1.6429 0.7769 1.6210 0.7798 1.5897 0.8212 0.8296 1.6028 0.8170 0.8144 1.6811 0.7636 0.8080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6160 0.7624 0.1336 0.1276 0.1892 0.6778 0.1263 0.7640 0.6789 0.6786 0.6727 0.1513 0.7723 0.1480 0.6743 0.1265 0.6422 0.1243 0.1206 0.1638 0.7699 0.7773 0.1343 0.6963 0.6975 0.6962 0.6851 0.1760 0.7608 0.6295 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010476176 -686.521205659946 -0.26532 -0.22196 -0.48728 -0.03417 -0.01215 -0.04632 2.55425 0.45866 3.01291 3.05241 7.75861 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4368,-.4309,.1918;2.1029,.4309,-.1716;3.2954,-.2486,.586;-2.4294,.4719,1.5872;-2.2006,-1.8896,-1.0313;2.2701,-1.459,-1.2636;1.3727,1.7325,-.9175;.8351,1.2194,-1.5556;-.3445,2.605,1.039;.0944,3.2848,1.5592;.7392,2.0527,-.2408;-.4774,1.8583,1.6542;-1.6319,-1.1791,-.7187;-2.216,-.5753,-.2047;-3.0775,.5064,.854;-2.9215,1.368,.4508;1.9883,-1.9556,-2.0581;1.3451,-2.5851,-1.7166;.0211,-.0044,-2.6339;-.6454,-.3591,-2.0159;.7368,-.6665,-2.5865;.2468,-1.6907,1.3354;-.3728,-1.654,.583;1.0642,-1.2777,.9957;-.923,.3862,2.5835;-.9086,.2976,3.5414;-.4553,-.4045,2.2185; 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 605.1709077761 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 3.216e-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 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4368,-.4309,.1918;2.1029,.4309,-.1716;3.2954,-.2486,.586;-2.4294,.4719,1.5872;-2.2006,-1.8896,-1.0313;2.2701,-1.459,-1.2636;1.3727,1.7325,-.9175;.8351,1.2194,-1.5556;-.3445,2.605,1.039;.0944,3.2848,1.5592;.7392,2.0527,-.2408;-.4774,1.8583,1.6542;-1.6319,-1.1791,-.7187;-2.216,-.5753,-.2047;-3.0775,.5064,.854;-2.9215,1.368,.4508;1.9883,-1.9556,-2.0581;1.3451,-2.5851,-1.7166;.0211,-.0044,-2.6339;-.6454,-.3591,-2.0159;.7368,-.6665,-2.5865;.2468,-1.6907,1.3354;-.3728,-1.654,.583;1.0642,-1.2777,.9957;-.923,.3862,2.5835;-.9086,.2976,3.5414;-.4553,-.4045,2.2185; 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 1976 GEPOL Volume 1047.6663 GEPOL Surface-area 840.5783 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59022979 605.17090778 -1291.76113757 -2152.44581086 860.68467329 -0.07380181 -1368.85970787 682.26947808 2.00633291 44.999996130001 44.999996130001 89.999992260001 -45.100142778662 -4.022021648883 -49.122164427544 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 -530.3148 -530.3131 -530.2381 -530.1797 -530.1061 -530.0077 -529.8806 -529.7274 -529.7100 -30.5689 -30.3556 -30.2741 -30.0563 -29.9704 -29.9212 -29.6860 -29.5502 -29.3177 -16.3277 -16.2008 -16.0869 -15.9100 -15.8168 -15.7475 -15.7052 -15.6553 -15.4921 -13.3669 -13.1410 -12.8457 -12.6071 -12.2789 -11.9639 -11.7923 -11.7467 -11.3031 -10.2384 -10.1858 -10.1494 -10.0675 -10.0100 -9.8875 -9.8539 -9.7718 -9.6334 2.7315 3.7950 4.3286 4.8067 5.1421 5.3532 5.9290 6.5726 7.4234 7.9507 8.0441 8.4660 8.8630 9.1850 9.4533 9.5443 9.9139 10.0275 22.4408 22.6773 22.8415 23.2490 23.5499 23.8296 23.9084 24.3616 24.5797 24.8735 25.2193 25.4374 25.7910 26.0413 26.0781 27.1121 27.2600 27.5966 27.6973 27.9174 28.2498 28.5979 28.8575 29.3812 29.9292 30.4636 30.6958 31.2410 31.4236 31.5197 31.9022 32.2764 32.8134 33.1470 33.2903 33.6859 33.8503 34.2157 34.5941 34.8888 36.3891 37.8068 39.0439 39.2885 40.1510 46.3500 46.9453 47.9707 48.1682 48.2569 48.3209 48.3887 48.4673 48.4819 48.4947 48.5301 48.5895 48.6380 48.6950 48.7790 48.8288 48.8555 48.9471 49.0408 49.1712 49.1925 49.2791 49.5275 49.6080 50.2000 50.3027 52.0337 52.4397 53.0326 53.4073 53.5954 54.3238 54.8099 54.9127 55.3169 55.9490 67.4937 67.9154 68.4106 69.0816 69.6357 69.8465 70.1146 70.3173 71.2611 73.4413 73.8202 74.0370 74.3430 74.9190 74.9938 75.1768 75.5568 75.6815 687.0224 688.0064 690.5821 693.0711 693.3890 694.7646 695.0519 696.1474 696.6993 -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 -0.904460 0.467079 0.468926 0.464009 0.468263 0.458121 -0.953676 0.446144 -0.911413 0.461427 0.453962 0.464242 -0.894647 0.466491 -0.904807 0.459218 -0.913790 0.453998 -0.944545 0.449556 0.441688 -0.942543 0.451928 0.457870 -0.902453 0.471384 0.468025 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 8.9045 0.5329 0.5311 0.5360 0.5317 0.5419 8.9537 0.5539 8.9114 0.5386 0.5460 0.5358 8.8946 0.5335 8.9048 0.5408 8.9138 0.5460 8.9445 0.5504 0.5583 8.9425 0.5481 0.5421 8.9025 0.5286 0.5320 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 -0.9045 0.4671 0.4689 0.4640 0.4683 0.4581 -0.9537 0.4461 -0.9114 0.4614 0.4540 0.4642 -0.8946 0.4665 -0.9048 0.4592 -0.9138 0.4540 -0.9445 0.4496 0.4417 -0.9425 0.4519 0.4579 -0.9025 0.4714 0.4680 1.6793 0.8093 0.7657 0.8064 0.7652 0.8144 1.5869 0.8285 1.6302 0.7717 0.8209 0.8065 1.6894 0.8079 1.6437 0.7765 1.6209 0.7798 1.5910 0.8210 0.8295 1.6031 0.8169 0.8144 1.6803 0.7637 0.8076 1.6793 0.8093 0.7657 0.8064 0.7652 0.8144 1.5869 0.8285 1.6302 0.7717 0.8209 0.8065 1.6894 0.8079 1.6437 0.7765 1.6209 0.7798 1.5910 0.8210 0.8295 1.6031 0.8169 0.8144 1.6803 0.7637 0.8076 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6150 0.7625 0.1335 0.1281 0.1900 0.6778 0.1269 0.7642 0.6791 0.6775 0.6725 0.1520 0.7725 0.1484 0.6741 0.1267 0.6415 0.1241 0.1209 0.1643 0.7704 0.7773 0.1341 0.6966 0.6979 0.6958 0.6846 0.1770 0.7609 0.6280 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010485495 -686.521357272637 -0.26729 -0.22509 -0.49238 -0.06222 -0.01261 -0.07482 2.52912 0.45352 2.98264 3.02393 7.68623 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.436,-.4318,.1908;2.0982,.4314,-.1672;3.2943,-.2499,.5854;-2.4277,.4656,1.5844;-2.2007,-1.8898,-1.0326;2.2697,-1.461,-1.265;1.3726,1.7293,-.9143;.8354,1.2163,-1.5536;-.3415,2.612,1.039;.1115,3.2777,1.5648;.7394,2.0529,-.239;-.4805,1.8607,1.6482;-1.6309,-1.1797,-.7218;-2.2143,-.5776,-.2039;-3.0781,.4941,.8557;-2.9351,1.3571,.4556;1.9853,-1.9595,-2.0573;1.3431,-2.588,-1.7121;.0222,-.0002,-2.6351;-.6434,-.3529,-2.0146;.7369,-.6619,-2.5821;.2447,-1.6835,1.3353;-.3735,-1.649,.5816;1.0628,-1.272,.9953;-.9205,.3908,2.5781;-.909,.3026,3.5358;-.4522,-.4002,2.213; 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 605.4254654935 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 3.201e-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 0.021 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:2.436,-.4318,.1908;2.0982,.4314,-.1672;3.2943,-.2499,.5854;-2.4277,.4656,1.5844;-2.2007,-1.8898,-1.0326;2.2697,-1.461,-1.265;1.3726,1.7293,-.9143;.8354,1.2163,-1.5536;-.3415,2.612,1.039;.1115,3.2777,1.5648;.7394,2.0529,-.239;-.4805,1.8607,1.6482;-1.6309,-1.1797,-.7218;-2.2143,-.5776,-.2039;-3.0781,.4941,.8557;-2.9351,1.3571,.4556;1.9853,-1.9595,-2.0573;1.3431,-2.588,-1.7121;.0222,-.0002,-2.6351;-.6434,-.3529,-2.0146;.7369,-.6619,-2.5821;.2447,-1.6835,1.3353;-.3735,-1.649,.5816;1.0628,-1.272,.9953;-.9205,.3908,2.5781;-.909,.3026,3.5358;-.4522,-.4002,2.213; 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 1975 GEPOL Volume 1047.1666 GEPOL Surface-area 839.8327 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59035039 605.42546549 -1292.01581589 -2152.93020913 860.91439324 -0.07389326 -1368.87301510 682.28266470 2.00631364 44.999996886490 44.999996886490 89.999993772979 -45.101739947888 -4.022329902731 -49.124069850620 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 -530.3110 -530.3083 -530.2330 -530.1834 -530.1063 -530.0065 -529.8851 -529.7284 -529.7210 -30.5775 -30.3583 -30.2733 -30.0580 -29.9870 -29.9214 -29.6907 -29.5514 -29.3189 -16.3341 -16.2024 -16.0833 -15.9032 -15.8364 -15.7488 -15.7079 -15.6560 -15.4899 -13.3745 -13.1438 -12.8542 -12.6079 -12.2837 -11.9700 -11.7990 -11.7449 -11.3069 -10.2349 -10.1832 -10.1468 -10.0755 -10.0062 -9.8880 -9.8560 -9.7713 -9.6412 2.7354 3.8013 4.3321 4.8182 5.1455 5.3575 5.9318 6.5810 7.4303 7.9689 8.0522 8.4861 8.8767 9.1918 9.4597 9.5722 9.9300 10.0420 22.4435 22.6704 22.8317 23.2412 23.5395 23.8201 23.9190 24.3607 24.5819 24.8673 25.2049 25.4386 25.7995 26.0398 26.0882 27.1232 27.2553 27.6014 27.7060 27.9220 28.2644 28.6102 28.8490 29.3552 29.9620 30.4741 30.6950 31.2498 31.4363 31.5371 31.9101 32.2925 32.8335 33.1613 33.2890 33.7086 33.8657 34.2519 34.6011 34.8938 36.4098 37.8144 39.0471 39.2974 40.1883 46.3575 46.9558 47.9741 48.1692 48.2475 48.3142 48.3846 48.4664 48.4764 48.4968 48.5247 48.5864 48.6369 48.6969 48.7752 48.8263 48.8572 48.9554 49.0398 49.1682 49.1931 49.2698 49.5310 49.6135 50.1981 50.2917 52.0068 52.4521 53.0345 53.3886 53.6005 54.3110 54.8085 54.9206 55.3117 55.9500 67.5799 67.9081 68.4394 69.1094 69.6578 69.8802 70.1515 70.3456 71.2710 73.5223 73.8806 74.0408 74.3909 74.9417 74.9962 75.2641 75.5891 75.7018 687.0307 688.0163 690.6379 693.0835 693.4345 694.7938 695.0719 696.1939 696.7274 -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 -0.904784 0.467231 0.468831 0.464281 0.468143 0.458093 -0.953967 0.446305 -0.911691 0.461248 0.454062 0.464280 -0.895010 0.466710 -0.904956 0.459675 -0.913799 0.453949 -0.944050 0.449648 0.441622 -0.942597 0.452049 0.458100 -0.903065 0.471277 0.468411 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 8.9048 0.5328 0.5312 0.5357 0.5319 0.5419 8.9540 0.5537 8.9117 0.5388 0.5459 0.5357 8.8950 0.5333 8.9050 0.5403 8.9138 0.5461 8.9440 0.5504 0.5584 8.9426 0.5480 0.5419 8.9031 0.5287 0.5316 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 -0.9048 0.4672 0.4688 0.4643 0.4681 0.4581 -0.9540 0.4463 -0.9117 0.4612 0.4541 0.4643 -0.8950 0.4667 -0.9050 0.4597 -0.9138 0.4539 -0.9440 0.4496 0.4416 -0.9426 0.4520 0.4581 -0.9031 0.4713 0.4684 1.6790 0.8091 0.7658 0.8064 0.7653 0.8144 1.5867 0.8284 1.6299 0.7718 0.8209 0.8066 1.6890 0.8076 1.6438 0.7758 1.6208 0.7798 1.5919 0.8209 0.8295 1.6035 0.8169 0.8143 1.6797 0.7639 0.8072 1.6790 0.8091 0.7658 0.8064 0.7653 0.8144 1.5867 0.8284 1.6299 0.7718 0.8209 0.8066 1.6890 0.8076 1.6438 0.7758 1.6208 0.7798 1.5919 0.8209 0.8295 1.6035 0.8169 0.8143 1.6797 0.7639 0.8072 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6139 0.7625 0.1334 0.1288 0.1909 0.6774 0.1274 0.7643 0.6793 0.6766 0.6719 0.1527 0.7727 0.1490 0.6737 0.1273 0.6406 0.1240 0.1213 0.1650 0.7705 0.7774 0.1338 0.6966 0.6982 0.6954 0.6837 0.1783 0.7609 0.6262 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010497269 -686.521411471926 -0.27028 -0.22762 -0.49791 -0.06720 -0.01304 -0.08024 2.54121 0.44923 2.99044 3.03267 7.70843 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.434,-.4327,.1916;2.0985,.4312,-.1693;3.2921,-.2535,.5874;-2.4247,.455,1.5817;-2.1988,-1.8911,-1.036;2.2671,-1.466,-1.2632;1.3724,1.7253,-.9058;.8366,1.215,-1.5494;-.3363,2.6258,1.0413;.1446,3.2665,1.5755;.7384,2.0524,-.233;-.4838,1.8663,1.6394;-1.629,-1.1803,-.727;-2.2132,-.5817,-.2045;-3.0817,.4689,.8595;-2.9669,1.3371,.4616;1.9804,-1.9648,-2.0543;1.3396,-2.5932,-1.7065;.0269,.0102,-2.6314;-.6431,-.3464,-2.0172;.7348,-.6588,-2.5809;.2411,-1.6701,1.3352;-.3748,-1.6405,.5791;1.0612,-1.2629,.9939;-.9144,.4011,2.5679;-.9082,.3138,3.5256;-.448,-.3928,2.203; 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 605.8571594979 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 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.434,-.4327,.1916;2.0985,.4312,-.1693;3.2921,-.2535,.5874;-2.4247,.455,1.5817;-2.1988,-1.8911,-1.036;2.2671,-1.466,-1.2632;1.3724,1.7253,-.9058;.8366,1.215,-1.5494;-.3363,2.6258,1.0413;.1446,3.2665,1.5755;.7384,2.0524,-.233;-.4838,1.8663,1.6394;-1.629,-1.1803,-.727;-2.2132,-.5817,-.2045;-3.0817,.4689,.8595;-2.9669,1.3371,.4616;1.9804,-1.9648,-2.0543;1.3396,-2.5932,-1.7065;.0269,.0102,-2.6314;-.6431,-.3464,-2.0172;.7348,-.6588,-2.5809;.2411,-1.6701,1.3352;-.3748,-1.6405,.5791;1.0612,-1.2629,.9939;-.9144,.4011,2.5679;-.9082,.3138,3.5256;-.448,-.3928,2.203; 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 1978 GEPOL Volume 1046.7039 GEPOL Surface-area 838.8321 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59057350 605.85715950 -1292.44773300 -2153.79926629 861.35153329 -0.07378443 -1368.87874531 682.28817181 2.00630584 44.999996092908 44.999996092908 89.999992185817 -45.102403558649 -4.022786003977 -49.125189562626 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 -530.3063 -530.2986 -530.2249 -530.1951 -530.1095 -530.0040 -529.8898 -529.7346 -529.7209 -30.5823 -30.3572 -30.2687 -30.0548 -29.9914 -29.9189 -29.6928 -29.5464 -29.3140 -16.3381 -16.2048 -16.0755 -15.8907 -15.8413 -15.7521 -15.7056 -15.6559 -15.4826 -13.3854 -13.1494 -12.8636 -12.6033 -12.2876 -11.9704 -11.8141 -11.7404 -11.3037 -10.2276 -10.1787 -10.1419 -10.0795 -9.9980 -9.8902 -9.8567 -9.7703 -9.6410 2.7430 3.8068 4.3343 4.8342 5.1419 5.3480 5.9386 6.5953 7.4358 7.9816 8.0641 8.5146 8.8944 9.2051 9.4702 9.6178 9.9668 10.0727 22.4416 22.6673 22.8113 23.2298 23.5167 23.7983 23.9210 24.3566 24.5811 24.8420 25.1795 25.4334 25.7975 26.0298 26.0964 27.1336 27.2505 27.6057 27.7102 27.9187 28.2844 28.6309 28.8401 29.3167 30.0222 30.4935 30.7083 31.2622 31.4388 31.5681 31.9251 32.3145 32.8608 33.1769 33.2773 33.7266 33.8832 34.2879 34.6073 34.9011 36.4363 37.8146 39.0547 39.2558 40.2031 46.3692 46.9791 47.9839 48.1767 48.2423 48.3081 48.3795 48.4650 48.4782 48.5020 48.5207 48.5852 48.6373 48.7081 48.7751 48.8242 48.8688 48.9697 49.0358 49.1657 49.1981 49.2592 49.5275 49.6002 50.2103 50.2960 51.9636 52.4484 53.0476 53.3663 53.5972 54.2795 54.7926 54.9146 55.3061 55.9441 67.6435 67.8981 68.4787 69.1278 69.6440 69.9188 70.2052 70.3831 71.3622 73.5587 73.9852 74.0338 74.4337 74.9734 75.0301 75.4070 75.6186 75.8163 687.0321 688.0400 690.7263 693.0967 693.4918 694.8400 695.0960 696.2774 696.7906 -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 -0.905470 0.467588 0.468663 0.464645 0.467902 0.457980 -0.954782 0.446976 -0.912281 0.460892 0.453959 0.464480 -0.895592 0.467059 -0.905197 0.460386 -0.913839 0.453886 -0.943064 0.449900 0.441621 -0.942810 0.452252 0.458587 -0.903981 0.471113 0.469125 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 8.9055 0.5324 0.5313 0.5354 0.5321 0.5420 8.9548 0.5530 8.9123 0.5391 0.5460 0.5355 8.8956 0.5329 8.9052 0.5396 8.9138 0.5461 8.9431 0.5501 0.5584 8.9428 0.5477 0.5414 8.9040 0.5289 0.5309 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 -0.9055 0.4676 0.4687 0.4646 0.4679 0.4580 -0.9548 0.4470 -0.9123 0.4609 0.4540 0.4645 -0.8956 0.4671 -0.9052 0.4604 -0.9138 0.4539 -0.9431 0.4499 0.4416 -0.9428 0.4523 0.4586 -0.9040 0.4711 0.4691 1.6783 0.8087 0.7660 0.8062 0.7655 0.8144 1.5859 0.8279 1.6292 0.7721 0.8212 0.8066 1.6885 0.8073 1.6440 0.7747 1.6204 0.7799 1.5938 0.8205 0.8293 1.6039 0.8168 0.8140 1.6790 0.7640 0.8064 1.6783 0.8087 0.7660 0.8062 0.7655 0.8144 1.5859 0.8279 1.6292 0.7721 0.8212 0.8066 1.6885 0.8073 1.6440 0.7747 1.6204 0.7799 1.5938 0.8205 0.8293 1.6039 0.8168 0.8140 1.6790 0.7640 0.8064 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6118 0.7626 0.1332 0.1302 0.1925 0.6762 0.1284 0.7645 0.6796 0.6747 0.6710 0.1540 0.7731 0.1500 0.6726 0.1284 0.6390 0.1239 0.1220 0.1662 0.7706 0.7775 0.1331 0.6965 0.6988 0.6945 0.6820 0.1808 0.7609 0.6228 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010511356 -686.521472770724 -0.27915 -0.23260 -0.51175 -0.09685 -0.01673 -0.11358 2.52465 0.44080 2.96545 3.01142 7.65443 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4336,-.435,.1913;2.0954,.4303,-.1654;3.2907,-.2559,.5895;-2.4234,.4482,1.5811;-2.1946,-1.894,-1.0405;2.2639,-1.4696,-1.2623;1.3745,1.7217,-.9019;.8359,1.2138,-1.5454;-.3281,2.6337,1.0445;.1644,3.263,1.5808;.7424,2.0545,-.2296;-.4836,1.8728,1.6389;-1.6283,-1.1805,-.7307;-2.2158,-.587,-.2052;-3.0874,.4505,.8631;-2.9935,1.3219,.4638;1.9766,-1.9688,-2.0528;1.3351,-2.596,-1.7042;.0288,.0157,-2.6293;-.6423,-.3411,-2.0166;.7354,-.6552,-2.5802;.2397,-1.6618,1.3342;-.3751,-1.6352,.5768;1.0618,-1.2581,.992;-.9109,.4089,2.5596;-.9067,.3227,3.5175;-.4437,-.3859,2.1951; 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 606.0398776931 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 3.155e-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 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4336,-.435,.1913;2.0954,.4303,-.1654;3.2907,-.2559,.5895;-2.4234,.4482,1.5811;-2.1946,-1.894,-1.0405;2.2639,-1.4696,-1.2623;1.3745,1.7217,-.9019;.8359,1.2138,-1.5454;-.3281,2.6337,1.0445;.1644,3.263,1.5808;.7424,2.0545,-.2296;-.4836,1.8728,1.6389;-1.6283,-1.1805,-.7307;-2.2158,-.587,-.2052;-3.0874,.4505,.8631;-2.9935,1.3219,.4638;1.9766,-1.9688,-2.0528;1.3351,-2.596,-1.7042;.0288,.0157,-2.6293;-.6423,-.3411,-2.0166;.7354,-.6552,-2.5802;.2397,-1.6618,1.3342;-.3751,-1.6352,.5768;1.0618,-1.2581,.992;-.9109,.4089,2.5596;-.9067,.3227,3.5175;-.4437,-.3859,2.1951; 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 1976 GEPOL Volume 1046.3933 GEPOL Surface-area 838.3171 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59070868 606.03987769 -1292.63058638 -2154.17404789 861.54346151 -0.07382027 -1368.87563845 682.28492977 2.00631082 44.999992841026 44.999992841026 89.999985682051 -45.102039096404 -4.023019596960 -49.125058693364 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 -530.3026 -530.2973 -530.2215 -530.2099 -530.0944 -530.0024 -529.8931 -529.7411 -529.7206 -30.5798 -30.3533 -30.2665 -30.0529 -29.9817 -29.9166 -29.6937 -29.5400 -29.3106 -16.3379 -16.2055 -16.0716 -15.8902 -15.8323 -15.7529 -15.7064 -15.6555 -15.4848 -13.3890 -13.1521 -12.8667 -12.5978 -12.2884 -11.9689 -11.8149 -11.7350 -11.3003 -10.2251 -10.1753 -10.1385 -10.0781 -9.9908 -9.8901 -9.8562 -9.7695 -9.6427 2.7472 3.8110 4.3330 4.8470 5.1358 5.3355 5.9428 6.6013 7.4389 7.9846 8.0666 8.5339 8.9043 9.2130 9.4752 9.6407 9.9865 10.0878 22.4424 22.6652 22.7984 23.2266 23.5062 23.7795 23.9254 24.3544 24.5816 24.8279 25.1623 25.4350 25.7886 26.0301 26.0997 27.1334 27.2448 27.6070 27.7139 27.9039 28.2901 28.6356 28.8278 29.2811 30.0660 30.4972 30.7142 31.2680 31.4414 31.5891 31.9304 32.3178 32.8677 33.1606 33.2740 33.7445 33.8961 34.2846 34.6068 34.9149 36.4623 37.8146 39.0554 39.2308 40.2090 46.3710 46.9962 47.9943 48.1827 48.2448 48.3090 48.3799 48.4672 48.4786 48.5072 48.5223 48.5864 48.6380 48.7120 48.7754 48.8218 48.8731 48.9749 49.0339 49.1650 49.2007 49.2595 49.5268 49.6041 50.2126 50.2994 51.9410 52.4388 53.0473 53.3481 53.5884 54.2595 54.7754 54.9078 55.3024 55.9370 67.6575 67.9007 68.5163 69.1419 69.6356 69.9476 70.2226 70.3917 71.3900 73.5367 74.0232 74.0640 74.4484 74.9819 75.0597 75.4907 75.6489 75.8626 687.0220 688.0528 690.7850 693.1007 693.5175 694.8720 695.1088 696.3234 696.8228 -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 -0.905784 0.467784 0.468636 0.464898 0.467776 0.457982 -0.955137 0.447295 -0.912668 0.460512 0.453968 0.464611 -0.895857 0.467222 -0.905682 0.460810 -0.913937 0.453827 -0.942690 0.450133 0.441637 -0.943088 0.452341 0.458952 -0.904219 0.471104 0.469574 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 8.9058 0.5322 0.5314 0.5351 0.5322 0.5420 8.9551 0.5527 8.9127 0.5395 0.5460 0.5354 8.8959 0.5328 8.9057 0.5392 8.9139 0.5462 8.9427 0.5499 0.5584 8.9431 0.5477 0.5410 8.9042 0.5289 0.5304 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 -0.9058 0.4678 0.4686 0.4649 0.4678 0.4580 -0.9551 0.4473 -0.9127 0.4605 0.4540 0.4646 -0.8959 0.4672 -0.9057 0.4608 -0.9139 0.4538 -0.9427 0.4501 0.4416 -0.9431 0.4523 0.4590 -0.9042 0.4711 0.4696 1.6781 0.8084 0.7660 0.8060 0.7656 0.8144 1.5857 0.8276 1.6286 0.7723 0.8213 0.8067 1.6883 0.8071 1.6436 0.7740 1.6201 0.7799 1.5945 0.8203 0.8292 1.6040 0.8168 0.8138 1.6792 0.7640 0.8059 1.6781 0.8084 0.7660 0.8060 0.7656 0.8144 1.5857 0.8276 1.6286 0.7723 0.8213 0.8067 1.6883 0.8071 1.6436 0.7740 1.6201 0.7799 1.5945 0.8203 0.8292 1.6040 0.8168 0.8138 1.6792 0.7640 0.8059 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6105 0.7625 0.1331 0.1313 0.1935 0.6750 0.1293 0.7646 0.6797 0.6737 0.6705 0.1547 0.7735 0.1506 0.6718 0.1294 0.6382 0.1239 0.1224 0.1669 0.7706 0.7776 0.1327 0.6962 0.6991 0.6941 0.6806 0.1824 0.7609 0.6207 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010516832 -686.521510981645 -0.29174 -0.23368 -0.52542 -0.09923 -0.01944 -0.11867 2.52210 0.43758 2.95969 3.00830 7.64650 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4329,-.4384,.1914;2.0971,.4285,-.1667;3.288,-.2607,.5951;-2.4246,.4342,1.5804;-2.1863,-1.9009,-1.0485;2.2586,-1.4751,-1.2602;1.3779,1.719,-.8944;.8387,1.214,-1.5403;-.3148,2.649,1.0519;.2008,3.2586,1.5898;.7457,2.0532,-.2225;-.4818,1.8844,1.6388;-1.6288,-1.1814,-.7356;-2.2233,-.5983,-.2053;-3.1002,.4226,.87;-3.0326,1.2963,.4682;1.9704,-1.974,-2.0505;1.3266,-2.5989,-1.7021;.0311,.0231,-2.6244;-.6418,-.3339,-2.0142;.7366,-.6497,-2.5789;.2389,-1.6491,1.3319;-.3745,-1.627,.5729;1.0638,-1.25,.989;-.9091,.4223,2.5441;-.9055,.3392,3.5025;-.4391,-.3734,2.1814; 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 606.1943115411 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 3.133e-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 0.012 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4329,-.4384,.1914;2.0971,.4285,-.1667;3.288,-.2607,.5951;-2.4246,.4342,1.5804;-2.1863,-1.9009,-1.0485;2.2586,-1.4751,-1.2602;1.3779,1.719,-.8944;.8387,1.214,-1.5403;-.3148,2.649,1.0519;.2008,3.2586,1.5898;.7457,2.0532,-.2225;-.4818,1.8844,1.6388;-1.6288,-1.1814,-.7356;-2.2233,-.5983,-.2053;-3.1002,.4226,.87;-3.0326,1.2963,.4682;1.9704,-1.974,-2.0505;1.3266,-2.5989,-1.7021;.0311,.0231,-2.6244;-.6418,-.3339,-2.0142;.7366,-.6497,-2.5789;.2389,-1.6491,1.3319;-.3745,-1.627,.5729;1.0638,-1.25,.989;-.9091,.4223,2.5441;-.9055,.3392,3.5025;-.4391,-.3734,2.1814; 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 1975 GEPOL Volume 1046.1897 GEPOL Surface-area 837.6947 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59087749 606.19431154 -1292.78518903 -2154.48991974 861.70473071 -0.07394040 -1368.86887124 682.27799376 2.00632130 44.999991614984 44.999991614984 89.999983229967 -45.101239925826 -4.023305318461 -49.124545244288 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 -530.3019 -530.3007 -530.2212 -530.2145 -530.0832 -530.0015 -529.8938 -529.7462 -529.7211 -30.5765 -30.3491 -30.2633 -30.0461 -29.9664 -29.9141 -29.6922 -29.5298 -29.3065 -16.3371 -16.2080 -16.0674 -15.8899 -15.8203 -15.7558 -15.7057 -15.6555 -15.4909 -13.3932 -13.1534 -12.8686 -12.5885 -12.2865 -11.9642 -11.8174 -11.7273 -11.2955 -10.2230 -10.1720 -10.1350 -10.0730 -9.9815 -9.8896 -9.8546 -9.7691 -9.6427 2.7522 3.8165 4.3278 4.8634 5.1250 5.3256 5.9438 6.6087 7.4420 7.9910 8.0738 8.5513 8.9127 9.2276 9.4763 9.6684 10.0160 10.1062 22.4492 22.6679 22.7878 23.2267 23.4903 23.7496 23.9254 24.3549 24.5883 24.8146 25.1421 25.4410 25.7781 26.0222 26.1061 27.1260 27.2391 27.6087 27.7084 27.8743 28.2898 28.6397 28.8040 29.2211 30.1387 30.5022 30.7303 31.2801 31.4451 31.6110 31.9339 32.3226 32.8719 33.1241 33.2619 33.7575 33.9142 34.2920 34.6057 34.9282 36.4957 37.8205 39.0568 39.1941 40.2268 46.3731 47.0301 48.0071 48.1923 48.2538 48.3134 48.3809 48.4697 48.4814 48.5144 48.5283 48.5869 48.6399 48.7142 48.7781 48.8190 48.8820 48.9837 49.0303 49.1608 49.2065 49.2674 49.5269 49.6011 50.2112 50.3051 51.9032 52.4191 53.0457 53.3247 53.5657 54.2342 54.7392 54.8970 55.2945 55.9361 67.6957 67.9030 68.5514 69.1435 69.6173 69.9823 70.2425 70.3888 71.4218 73.5402 74.0444 74.1427 74.4513 74.9890 75.1055 75.5834 75.6456 75.9500 687.0066 688.0759 690.8551 693.1073 693.5428 694.9164 695.1263 696.3872 696.8575 -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 -0.906162 0.468130 0.468673 0.465145 0.467691 0.458034 -0.955439 0.447726 -0.913553 0.460116 0.453802 0.464896 -0.896156 0.467319 -0.906322 0.461144 -0.914060 0.453775 -0.942336 0.450436 0.441697 -0.943609 0.452382 0.459518 -0.904236 0.471193 0.470195 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 8.9062 0.5319 0.5313 0.5349 0.5323 0.5420 8.9554 0.5523 8.9136 0.5399 0.5462 0.5351 8.8962 0.5327 8.9063 0.5389 8.9141 0.5462 8.9423 0.5496 0.5583 8.9436 0.5476 0.5405 8.9042 0.5288 0.5298 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9062 0.4681 0.4687 0.4651 0.4677 0.4580 -0.9554 0.4477 -0.9136 0.4601 0.4538 0.4649 -0.8962 0.4673 -0.9063 0.4611 -0.9141 0.4538 -0.9423 0.4504 0.4417 -0.9436 0.4524 0.4595 -0.9042 0.4712 0.4702 1.6780 0.8080 0.7660 0.8058 0.7657 0.8143 1.5855 0.8272 1.6274 0.7727 0.8216 0.8066 1.6879 0.8070 1.6429 0.7733 1.6198 0.7800 1.5952 0.8201 0.8290 1.6039 0.8168 0.8135 1.6802 0.7639 0.8052 1.6780 0.8080 0.7660 0.8058 0.7657 0.8143 1.5855 0.8272 1.6274 0.7727 0.8216 0.8066 1.6879 0.8070 1.6429 0.7733 1.6198 0.7800 1.5952 0.8201 0.8290 1.6039 0.8168 0.8135 1.6802 0.7639 0.8052 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6087 0.7624 0.1328 0.1330 0.1948 0.6733 0.1308 0.7647 0.6798 0.6726 0.6699 0.1554 0.7739 0.1515 0.6703 0.1311 0.6373 0.1240 0.1227 0.1676 0.7709 0.7777 0.1322 0.6958 0.6994 0.6936 0.6785 0.1844 0.7607 0.6179 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010522062 -686.521544456278 -0.29159 -0.23252 -0.52411 -0.12143 -0.02517 -0.14660 2.50598 0.43408 2.94006 2.99000 7.59998 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4343,-.4394,.1906;2.0977,.4279,-.1653;3.2883,-.261,.5966;-2.43,.4307,1.5823;-2.1846,-1.9039,-1.0496;2.2587,-1.4753,-1.2605;1.3802,1.7201,-.895;.8387,1.2155,-1.5388;-.3108,2.6497,1.054;.2026,3.2615,1.5892;.7495,2.0559,-.2223;-.4782,1.8862,1.6418;-1.6306,-1.1826,-.7346;-2.2273,-.6012,-.2056;-3.1045,.4224,.8712;-3.0301,1.2937,.4686;1.9702,-1.9731,-2.0515;1.325,-2.5972,-1.7043;.0302,.0219,-2.6224;-.6431,-.3357,-2.0132;.7361,-.6506,-2.5797;.241,-1.6491,1.3311;-.3731,-1.6274,.5726;1.0656,-1.2495,.9881;-.9133,.4235,2.5411;-.9064,.3422,3.4997;-.4415,-.3716,2.1797; 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 606.0835429474 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4343,-.4394,.1906;2.0977,.4279,-.1653;3.2883,-.261,.5966;-2.43,.4307,1.5823;-2.1846,-1.9039,-1.0496;2.2587,-1.4753,-1.2605;1.3802,1.7201,-.895;.8387,1.2155,-1.5388;-.3108,2.6497,1.054;.2026,3.2615,1.5892;.7495,2.0559,-.2223;-.4782,1.8862,1.6418;-1.6306,-1.1826,-.7346;-2.2273,-.6012,-.2056;-3.1045,.4224,.8712;-3.0301,1.2937,.4686;1.9702,-1.9731,-2.0515;1.325,-2.5972,-1.7043;.0302,.0219,-2.6224;-.6431,-.3357,-2.0132;.7361,-.6506,-2.5797;.241,-1.6491,1.3311;-.3731,-1.6274,.5726;1.0656,-1.2495,.9881;-.9133,.4235,2.5411;-.9064,.3422,3.4997;-.4415,-.3716,2.1797; 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 1974 GEPOL Volume 1046.0640 GEPOL Surface-area 837.6687 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59089516 606.08354295 -1292.67443811 -2154.26223510 861.58779699 -0.07395477 -1368.87122897 682.28033381 2.00631787 44.999988657814 44.999988657814 89.999977315628 -45.101573785691 -4.023300503570 -49.124874289261 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 -530.3065 -530.2993 -530.2219 -530.1947 -530.0850 -530.0018 -529.8884 -529.7449 -529.7225 -30.5783 -30.3509 -30.2670 -30.0500 -29.9687 -29.9148 -29.6923 -29.5301 -29.3079 -16.3375 -16.2083 -16.0717 -15.9004 -15.8276 -15.7556 -15.7058 -15.6560 -15.4950 -13.3908 -13.1532 -12.8652 -12.5918 -12.2848 -11.9611 -11.8151 -11.7269 -11.2953 -10.2250 -10.1729 -10.1361 -10.0694 -9.9847 -9.8892 -9.8531 -9.7697 -9.6419 2.7533 3.8202 4.3265 4.8660 5.1286 5.3326 5.9452 6.6064 7.4402 7.9971 8.0799 8.5458 8.9108 9.2277 9.4740 9.6627 10.0125 10.0992 22.4496 22.6695 22.7900 23.2291 23.4964 23.7530 23.9237 24.3608 24.5929 24.8180 25.1523 25.4449 25.7769 26.0276 26.1052 27.1229 27.2386 27.6098 27.7100 27.8703 28.2822 28.6366 28.8032 29.2109 30.1509 30.4964 30.7337 31.2833 31.4424 31.6027 31.9295 32.3257 32.8634 33.1179 33.2560 33.7582 33.9126 34.2954 34.6007 34.9299 36.4976 37.8266 39.0564 39.1964 40.2150 46.3729 47.0359 48.0024 48.1937 48.2544 48.3168 48.3814 48.4662 48.4828 48.5114 48.5273 48.5877 48.6376 48.7064 48.7789 48.8137 48.8790 48.9777 49.0292 49.1601 49.2044 49.2717 49.5271 49.6020 50.2060 50.3039 51.9071 52.4094 53.0416 53.3276 53.5639 54.2410 54.7302 54.8939 55.2959 55.9316 67.7180 67.9071 68.5555 69.1485 69.6152 69.9873 70.2344 70.3777 71.4066 73.5869 74.0397 74.1412 74.4412 74.9836 75.1122 75.5511 75.6415 75.9293 687.0085 688.0754 690.8440 693.1068 693.5316 694.9182 695.1163 696.3773 696.8445 -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 -0.905950 0.468116 0.468714 0.464968 0.467711 0.458069 -0.955366 0.447723 -0.913659 0.460024 0.453800 0.464928 -0.895980 0.467266 -0.906240 0.460941 -0.914061 0.453774 -0.942538 0.450436 0.441705 -0.943743 0.452322 0.459492 -0.903861 0.471230 0.470176 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 8.9059 0.5319 0.5313 0.5350 0.5323 0.5419 8.9554 0.5523 8.9137 0.5400 0.5462 0.5351 8.8960 0.5327 8.9062 0.5391 8.9141 0.5462 8.9425 0.5496 0.5583 8.9437 0.5477 0.5405 8.9039 0.5288 0.5298 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9059 0.4681 0.4687 0.4650 0.4677 0.4581 -0.9554 0.4477 -0.9137 0.4600 0.4538 0.4649 -0.8960 0.4673 -0.9062 0.4609 -0.9141 0.4538 -0.9425 0.4504 0.4417 -0.9437 0.4523 0.4595 -0.9039 0.4712 0.4702 1.6784 0.8080 0.7660 0.8060 0.7657 0.8143 1.5856 0.8272 1.6271 0.7727 0.8215 0.8066 1.6880 0.8071 1.6428 0.7734 1.6199 0.7800 1.5948 0.8201 0.8291 1.6036 0.8169 0.8136 1.6810 0.7639 0.8053 1.6784 0.8080 0.7660 0.8060 0.7657 0.8143 1.5856 0.8272 1.6271 0.7727 0.8215 0.8066 1.6880 0.8071 1.6428 0.7734 1.6199 0.7800 1.5948 0.8201 0.8291 1.6036 0.8169 0.8136 1.6810 0.7639 0.8053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6090 0.7624 0.1328 0.1332 0.1946 0.6734 0.1310 0.7646 0.6798 0.6729 0.6700 0.1551 0.7739 0.1514 0.6702 0.1314 0.6377 0.1240 0.1225 0.1673 0.7711 0.7777 0.1323 0.6958 0.6993 0.6938 0.6784 0.1841 0.7607 0.6183 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010516950 -686.521592493589 -0.28771 -0.23068 -0.51839 -0.12214 -0.02585 -0.14799 2.50565 0.43537 2.94102 2.99002 7.60002 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4365,-.4426,.1895;2.0987,.4264,-.1615;3.2882,-.2642,.6001;-2.4365,.4232,1.584;-2.1816,-1.9118,-1.0541;2.2573,-1.4772,-1.2616;1.3853,1.7205,-.8913;.8407,1.2178,-1.5339;-.2992,2.6617,1.0607;.2318,3.2595,1.5952;.7564,2.0608,-.2188;-.4731,1.8939,1.642;-1.6333,-1.1874,-.7369;-2.2328,-.6103,-.2071;-3.1148,.404,.8768;-3.0557,1.2761,.4736;1.9669,-1.9743,-2.0523;1.32,-2.5967,-1.705;.0301,.0237,-2.6176;-.645,-.3345,-2.0108;.7352,-.6497,-2.5779;.2433,-1.6417,1.3289;-.37,-1.6239,.57;1.069,-1.244,.9852;-.9181,.4328,2.5288;-.91,.3541,3.4877;-.4444,-.3627,2.1703; 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 605.9448493232 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 3.138e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.021 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:2.4365,-.4426,.1895;2.0987,.4264,-.1615;3.2882,-.2642,.6001;-2.4365,.4232,1.584;-2.1816,-1.9118,-1.0541;2.2573,-1.4772,-1.2616;1.3853,1.7205,-.8913;.8407,1.2178,-1.5339;-.2992,2.6617,1.0607;.2318,3.2595,1.5952;.7564,2.0608,-.2188;-.4731,1.8939,1.642;-1.6333,-1.1874,-.7369;-2.2328,-.6103,-.2071;-3.1148,.404,.8768;-3.0557,1.2761,.4736;1.9669,-1.9743,-2.0523;1.32,-2.5967,-1.705;.0301,.0237,-2.6176;-.645,-.3345,-2.0108;.7352,-.6497,-2.5779;.2433,-1.6417,1.3289;-.37,-1.6239,.57;1.069,-1.244,.9852;-.9181,.4328,2.5288;-.91,.3541,3.4877;-.4444,-.3627,2.1703; 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 1970 GEPOL Volume 1046.0509 GEPOL Surface-area 837.4501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59090109 605.94484932 -1292.53575041 -2153.98576969 861.45001928 -0.07415967 -1368.87157716 682.28067607 2.00631738 44.999984989082 44.999984989082 89.999969978164 -45.101913035434 -4.023408446311 -49.125321481745 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 -530.3153 -530.2951 -530.2270 -530.1860 -530.0698 -530.0029 -529.8863 -529.7384 -529.7258 -30.5797 -30.3533 -30.2666 -30.0400 -29.9638 -29.9162 -29.6871 -29.5270 -29.3075 -16.3378 -16.2125 -16.0749 -15.9008 -15.8242 -15.7556 -15.7069 -15.6554 -15.4975 -13.3923 -13.1521 -12.8624 -12.5875 -12.2840 -11.9573 -11.8138 -11.7225 -11.2933 -10.2270 -10.1732 -10.1377 -10.0635 -9.9753 -9.8890 -9.8507 -9.7705 -9.6405 2.7575 3.8266 4.3214 4.8755 5.1235 5.3319 5.9443 6.6074 7.4382 8.0054 8.0949 8.5536 8.9160 9.2350 9.4743 9.6703 10.0201 10.0948 22.4567 22.6712 22.7867 23.2285 23.4936 23.7389 23.9239 24.3687 24.6041 24.8183 25.1573 25.4548 25.7762 26.0293 26.1105 27.1074 27.2383 27.6145 27.7165 27.8497 28.2755 28.6413 28.7870 29.1801 30.1998 30.4909 30.7354 31.2981 31.4359 31.6051 31.9213 32.3305 32.8560 33.0932 33.2376 33.7650 33.9139 34.2952 34.5927 34.9245 36.5178 37.8205 39.0575 39.1904 40.2172 46.3723 47.0557 48.0039 48.2003 48.2623 48.3210 48.3807 48.4576 48.4892 48.5130 48.5291 48.5882 48.6368 48.6993 48.7826 48.8148 48.8775 48.9786 49.0304 49.1597 49.2053 49.2753 49.5284 49.6040 50.2042 50.3122 51.8840 52.3957 53.0334 53.3220 53.5543 54.2424 54.7037 54.8859 55.2935 55.9321 67.7806 67.9074 68.5603 69.1388 69.6078 70.0001 70.2364 70.3606 71.3781 73.6309 74.0317 74.1829 74.4640 74.9800 75.1430 75.5598 75.6233 75.9335 687.0018 688.0775 690.8776 693.1038 693.5435 694.9448 695.1196 696.3956 696.8370 -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 -0.905799 0.468211 0.468916 0.465154 0.467766 0.458224 -0.955024 0.447716 -0.914310 0.459885 0.453569 0.464952 -0.895927 0.467105 -0.906756 0.460835 -0.914067 0.453809 -0.942790 0.450441 0.441781 -0.944101 0.452170 0.459745 -0.903239 0.471417 0.470316 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 8.9058 0.5318 0.5311 0.5348 0.5322 0.5418 8.9550 0.5523 8.9143 0.5401 0.5464 0.5350 8.8959 0.5329 8.9068 0.5392 8.9141 0.5462 8.9428 0.5496 0.5582 8.9441 0.5478 0.5403 8.9032 0.5286 0.5297 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 -0.9058 0.4682 0.4689 0.4652 0.4678 0.4582 -0.9550 0.4477 -0.9143 0.4599 0.4536 0.4650 -0.8959 0.4671 -0.9068 0.4608 -0.9141 0.4538 -0.9428 0.4504 0.4418 -0.9441 0.4522 0.4597 -0.9032 0.4714 0.4703 1.6789 0.8079 0.7658 0.8058 0.7657 0.8141 1.5860 0.8271 1.6261 0.7729 0.8218 0.8067 1.6879 0.8073 1.6420 0.7732 1.6200 0.7800 1.5944 0.8201 0.8291 1.6032 0.8169 0.8135 1.6826 0.7636 0.8052 1.6789 0.8079 0.7658 0.8058 0.7657 0.8141 1.5860 0.8271 1.6261 0.7729 0.8218 0.8067 1.6879 0.8073 1.6420 0.7732 1.6200 0.7800 1.5944 0.8201 0.8291 1.6032 0.8169 0.8135 1.6826 0.7636 0.8052 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6088 0.7622 0.1325 0.1343 0.1946 0.6727 0.1318 0.7645 0.6798 0.6733 0.6700 0.1547 0.7740 0.1517 0.6695 0.1324 0.6382 0.1239 0.1221 0.1670 0.7716 0.7776 0.1324 0.6959 0.6992 0.6942 0.6772 0.1845 0.7605 0.6178 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010510996 -686.521577945532 -0.28737 -0.22508 -0.51246 -0.13067 -0.03019 -0.16087 2.50040 0.43699 2.93739 2.98610 7.59005 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4391,-.4436,.1885;2.1067,.4255,-.1659;3.2887,-.2672,.6041;-2.4414,.4197,1.5807;-2.1808,-1.9198,-1.0565;2.2592,-1.4781,-1.2637;1.3886,1.7232,-.8894;.8428,1.219,-1.5295;-.2893,2.6698,1.0655;.2534,3.2572,1.6007;.7617,2.0631,-.2156;-.4711,1.8997,1.6422;-1.6379,-1.1921,-.7382;-2.2398,-.6221,-.2038;-3.1246,.3953,.8793;-3.0727,1.2671,.4742;1.9662,-1.9731,-2.0548;1.3183,-2.5945,-1.7077;.0275,.0236,-2.615;-.6466,-.3349,-2.0074;.7338,-.6478,-2.5735;.2442,-1.6376,1.3279;-.3683,-1.6239,.5685;1.0698,-1.2404,.9832;-.9255,.4375,2.5226;-.9135,.3615,3.4815;-.444,-.3536,2.166; 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 605.5788998106 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 3.142e-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 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4391,-.4436,.1885;2.1067,.4255,-.1659;3.2887,-.2672,.6041;-2.4414,.4197,1.5807;-2.1808,-1.9198,-1.0565;2.2592,-1.4781,-1.2637;1.3886,1.7232,-.8894;.8428,1.219,-1.5295;-.2893,2.6698,1.0655;.2534,3.2572,1.6007;.7617,2.0631,-.2156;-.4711,1.8997,1.6422;-1.6379,-1.1921,-.7382;-2.2398,-.6221,-.2038;-3.1246,.3953,.8793;-3.0727,1.2671,.4742;1.9662,-1.9731,-2.0548;1.3183,-2.5945,-1.7077;.0275,.0236,-2.615;-.6466,-.3349,-2.0074;.7338,-.6478,-2.5735;.2442,-1.6376,1.3279;-.3683,-1.6239,.5685;1.0698,-1.2404,.9832;-.9255,.4375,2.5226;-.9135,.3615,3.4815;-.444,-.3536,2.166; 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 1046.4896 GEPOL Surface-area 837.7806 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59083912 605.57889981 -1292.16973893 -2153.24094036 861.07120142 -0.07444633 -1368.87314207 682.28230295 2.00631489 44.999985137530 44.999985137530 89.999970275060 -45.102146975510 -4.023317158838 -49.125464134348 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 -530.3245 -530.2965 -530.2327 -530.1769 -530.0608 -530.0053 -529.8848 -529.7366 -529.7291 -30.5817 -30.3573 -30.2685 -30.0348 -29.9635 -29.9201 -29.6862 -29.5302 -29.3128 -16.3398 -16.2184 -16.0778 -15.8986 -15.8217 -15.7577 -15.7061 -15.6577 -15.4975 -13.3921 -13.1491 -12.8626 -12.5866 -12.2830 -11.9578 -11.8138 -11.7222 -11.2974 -10.2310 -10.1742 -10.1387 -10.0637 -9.9719 -9.8902 -9.8515 -9.7701 -9.6446 2.7569 3.8270 4.3152 4.8797 5.1187 5.3305 5.9414 6.6034 7.4384 8.0055 8.1053 8.5462 8.9186 9.2338 9.4649 9.6698 10.0180 10.0934 22.4689 22.6821 22.7899 23.2335 23.4913 23.7326 23.9273 24.3725 24.6151 24.8307 25.1573 25.4721 25.7882 26.0289 26.1167 27.1021 27.2453 27.6186 27.7107 27.8367 28.2725 28.6485 28.7752 29.1533 30.2117 30.4838 30.7392 31.3006 31.4370 31.6016 31.9133 32.3207 32.8583 33.0564 33.2225 33.7570 33.9031 34.2750 34.5872 34.9162 36.5080 37.8144 39.0648 39.2050 40.2426 46.3651 47.0651 48.0074 48.1994 48.2656 48.3206 48.3819 48.4488 48.4894 48.5151 48.5273 48.5838 48.6368 48.6952 48.7825 48.8120 48.8790 48.9795 49.0299 49.1534 49.2046 49.2792 49.5323 49.6006 50.2011 50.3152 51.8675 52.4005 53.0370 53.3258 53.5451 54.2572 54.7025 54.8889 55.2978 55.9394 67.8276 67.9163 68.5456 69.1299 69.6260 69.9847 70.2316 70.3518 71.3489 73.6825 74.0320 74.1739 74.4525 74.9782 75.1347 75.5427 75.5971 75.9224 686.9974 688.0780 690.8892 693.0968 693.5503 694.9389 695.1207 696.3815 696.8179 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 -0.905647 0.468262 0.469024 0.465285 0.467786 0.458323 -0.954855 0.447593 -0.914200 0.459779 0.453390 0.464814 -0.896000 0.466981 -0.907074 0.460730 -0.913897 0.453874 -0.943004 0.450368 0.441701 -0.944117 0.451973 0.459772 -0.902851 0.471590 0.470398 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 8.9056 0.5317 0.5310 0.5347 0.5322 0.5417 8.9549 0.5524 8.9142 0.5402 0.5466 0.5352 8.8960 0.5330 8.9071 0.5393 8.9139 0.5461 8.9430 0.5496 0.5583 8.9441 0.5480 0.5402 8.9029 0.5284 0.5296 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 -0.9056 0.4683 0.4690 0.4653 0.4678 0.4583 -0.9549 0.4476 -0.9142 0.4598 0.4534 0.4648 -0.8960 0.4670 -0.9071 0.4607 -0.9139 0.4539 -0.9430 0.4504 0.4417 -0.9441 0.4520 0.4598 -0.9029 0.4716 0.4704 1.6792 0.8079 0.7657 0.8057 0.7656 0.8139 1.5859 0.8272 1.6261 0.7730 0.8221 0.8068 1.6875 0.8075 1.6415 0.7731 1.6203 0.7800 1.5939 0.8202 0.8292 1.6030 0.8170 0.8135 1.6834 0.7635 0.8051 1.6792 0.8079 0.7657 0.8057 0.7656 0.8139 1.5859 0.8272 1.6261 0.7730 0.8221 0.8068 1.6875 0.8075 1.6415 0.7731 1.6203 0.7800 1.5939 0.8202 0.8292 1.6030 0.8170 0.8135 1.6834 0.7635 0.8051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6094 0.7621 0.1321 0.1346 0.1941 0.6723 0.1322 0.7645 0.6800 0.6739 0.6700 0.1541 0.7741 0.1520 0.6695 0.1326 0.6387 0.1238 0.1216 0.1667 0.7719 0.7775 0.1326 0.6962 0.6991 0.6948 0.6769 0.1841 0.7604 0.6182 0 1 0 2 0 5 0 23 1 6 3 14 3 24 4 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 11 24 12 13 12 19 12 22 13 14 14 15 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010498183 -686.521592740665 -0.26654 -0.22154 -0.48808 -0.14588 -0.03241 -0.17829 2.50123 0.43970 2.94093 2.98648 7.59102 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4391,-.4436,.1885;2.1067,.4255,-.1659;3.2887,-.2672,.6041;-2.4414,.4197,1.5807;-2.1808,-1.9198,-1.0565;2.2592,-1.4781,-1.2637;1.3886,1.7232,-.8894;.8428,1.219,-1.5295;-.2893,2.6698,1.0655;.2534,3.2572,1.6007;.7617,2.0631,-.2156;-.4711,1.8997,1.6422;-1.6379,-1.1921,-.7382;-2.2398,-.6221,-.2038;-3.1246,.3953,.8793;-3.0727,1.2671,.4742;1.9662,-1.9731,-2.0548;1.3183,-2.5945,-1.7077;.0275,.0236,-2.615;-.6466,-.3349,-2.0074;.7338,-.6478,-2.5735;.2442,-1.6376,1.3279;-.3683,-1.6239,.5685;1.0698,-1.2404,.9832;-.9255,.4375,2.5226;-.9135,.3615,3.4815;-.444,-.3536,2.166; 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 605.5788998106 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 3.142e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.4391,-.4436,.1885;2.1067,.4255,-.1659;3.2887,-.2672,.6041;-2.4414,.4197,1.5807;-2.1808,-1.9198,-1.0565;2.2592,-1.4781,-1.2637;1.3886,1.7232,-.8894;.8428,1.219,-1.5295;-.2893,2.6698,1.0655;.2534,3.2572,1.6007;.7617,2.0631,-.2156;-.4711,1.8997,1.6422;-1.6379,-1.1921,-.7382;-2.2398,-.6221,-.2038;-3.1246,.3953,.8793;-3.0727,1.2671,.4742;1.9662,-1.9731,-2.0548;1.3183,-2.5945,-1.7077;.0275,.0236,-2.615;-.6466,-.3349,-2.0074;.7338,-.6478,-2.5735;.2442,-1.6376,1.3279;-.3683,-1.6239,.5685;1.0698,-1.2404,.9832;-.9255,.4375,2.5226;-.9135,.3615,3.4815;-.444,-.3536,2.166; 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 1046.4896 GEPOL Surface-area 837.7806 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59083932 605.57889981 -1292.16973913 -2153.24086613 861.07112700 -0.07444717 -1368.87302619 682.28218687 2.00631506 44.999985138132 44.999985138132 89.999970276265 -45.102144780128 -4.023317232575 -49.125462012703 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 -530.3205 -530.2946 -530.2304 -530.1791 -530.0681 -530.0056 -529.8844 -529.7356 -529.7261 -30.5812 -30.3567 -30.2681 -30.0359 -29.9634 -29.9199 -29.6860 -29.5296 -29.3119 -16.3393 -16.2179 -16.0772 -15.8995 -15.8222 -15.7571 -15.7058 -15.6572 -15.4968 -13.3919 -13.1489 -12.8623 -12.5870 -12.2830 -11.9572 -11.8141 -11.7222 -11.2973 -10.2302 -10.1737 -10.1383 -10.0639 -9.9734 -9.8903 -9.8513 -9.7695 -9.6436 2.7571 3.8270 4.3155 4.8796 5.1188 5.3308 5.9415 6.6037 7.4385 8.0056 8.1053 8.5464 8.9186 9.2341 9.4652 9.6703 10.0186 10.0938 22.4690 22.6823 22.7903 23.2335 23.4913 23.7327 23.9275 24.3727 24.6152 24.8314 25.1573 25.4720 25.7882 26.0291 26.1165 27.1019 27.2456 27.6189 27.7111 27.8371 28.2723 28.6488 28.7752 29.1533 30.2123 30.4843 30.7392 31.3011 31.4374 31.6010 31.9136 32.3204 32.8583 33.0566 33.2228 33.7575 33.9037 34.2747 34.5875 34.9163 36.5084 37.8147 39.0652 39.2053 40.2429 46.3653 47.0653 48.0071 48.1994 48.2653 48.3209 48.3823 48.4492 48.4894 48.5157 48.5275 48.5841 48.6370 48.6954 48.7826 48.8108 48.8794 48.9794 49.0304 49.1537 49.2051 49.2791 49.5322 49.6010 50.2014 50.3156 51.8672 52.4006 53.0374 53.3263 53.5455 54.2575 54.7026 54.8895 55.2980 55.9393 67.8276 67.9161 68.5454 69.1298 69.6264 69.9850 70.2322 70.3522 71.3497 73.6823 74.0319 74.1732 74.4529 74.9788 75.1352 75.5429 75.5978 75.9229 686.9975 688.0790 690.8872 693.0970 693.5507 694.9380 695.1215 696.3827 696.8197 -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 -0.905604 0.468241 0.469020 0.465288 0.467785 0.458322 -0.954814 0.447550 -0.914312 0.459792 0.453406 0.464866 -0.895964 0.466948 -0.907108 0.460742 -0.913894 0.453884 -0.942989 0.450347 0.441699 -0.944123 0.451965 0.459767 -0.902759 0.471574 0.470369 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 8.9056 0.5318 0.5310 0.5347 0.5322 0.5417 8.9548 0.5524 8.9143 0.5402 0.5466 0.5351 8.8960 0.5331 8.9071 0.5393 8.9139 0.5461 8.9430 0.5497 0.5583 8.9441 0.5480 0.5402 8.9028 0.5284 0.5296 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 -0.9056 0.4682 0.4690 0.4653 0.4678 0.4583 -0.9548 0.4476 -0.9143 0.4598 0.4534 0.4649 -0.8960 0.4669 -0.9071 0.4607 -0.9139 0.4539 -0.9430 0.4503 0.4417 -0.9441 0.4520 0.4598 -0.9028 0.4716 0.4704 1.6793 0.8079 0.7657 0.8057 0.7657 0.8139 1.5859 0.8272 1.6259 0.7730 0.8221 0.8067 1.6875 0.8075 1.6414 0.7731 1.6203 0.7800 1.5939 0.8202 0.8292 1.6030 0.8170 0.8135 1.6836 0.7635 0.8052 1.6793 0.8079 0.7657 0.8057 0.7657 0.8139 1.5859 0.8272 1.6259 0.7730 0.8221 0.8067 1.6875 0.8075 1.6414 0.7731 1.6203 0.7800 1.5939 0.8202 0.8292 1.6030 0.8170 0.8135 1.6836 0.7635 0.8052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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