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:-.8948,-2.3099,.4873;-1.1733,-3.2315,.5073;-.8584,-2.0118,1.4285;-1.8241,.3626,-1.0573;.2978,-1.6447,3.1682;.5894,-.6004,-3.5603;1.0017,2.2319,-1.5599;.9408,1.4035,-2.0704;-.2859,1.1775,2.0051;.604,1.0686,1.5703;.1139,2.3317,-1.1769;-.1656,1.8739,2.6602;-.6102,-1.3618,2.9902;-.524,-.4155,2.7323;-1.8144,-.5164,-1.4827;-1.5881,-1.1449,-.7729;.6238,-.3267,-2.6375;-.2976,-.4258,-2.2896;2.0078,.8575,.6914;1.7534,1.3946,-.0853;1.9295,-.0677,.3755;1.6759,-1.6923,-.3967;.8164,-1.9822,-.0337;1.4447,-1.3159,-1.2657;-1.5526,1.982,-.2873;-2.2745,2.5968,-.1234;-1.189,1.7501,.5944; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.6207385268 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 3.241e-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:-.8948,-2.3099,.4873;-1.1733,-3.2315,.5073;-.8584,-2.0118,1.4285;-1.8241,.3626,-1.0573;.2978,-1.6447,3.1682;.5894,-.6004,-3.5603;1.0017,2.2319,-1.5599;.9408,1.4035,-2.0704;-.2859,1.1775,2.0051;.604,1.0686,1.5703;.1139,2.3317,-1.1769;-.1656,1.8739,2.6602;-.6102,-1.3618,2.9902;-.524,-.4155,2.7323;-1.8144,-.5164,-1.4827;-1.5881,-1.1449,-.7729;.6238,-.3267,-2.6375;-.2976,-.4258,-2.2896;2.0078,.8575,.6914;1.7534,1.3946,-.0853;1.9295,-.0677,.3755;1.6759,-1.6923,-.3967;.8164,-1.9822,-.0337;1.4447,-1.3159,-1.2657;-1.5526,1.982,-.2873;-2.2745,2.5968,-.1234;-1.189,1.7501,.5944; 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 1938 GEPOL Volume 1036.8544 GEPOL Surface-area 808.4288 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59763239 614.62073853 -1301.21837092 -2171.43452074 870.21614982 -0.07114302 -1368.82244019 682.22480780 2.00640965 45.000078146090 45.000078146090 90.000156292180 -45.093108949236 -4.023894739315 -49.117003688551 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 -530.4168 -530.3255 -530.2717 -530.2209 -530.1884 -529.8505 -529.8443 -529.8209 -529.7594 -30.6112 -30.3404 -30.3053 -30.1262 -29.9259 -29.8174 -29.6456 -29.5845 -29.3413 -16.3366 -16.1351 -16.0796 -16.0100 -15.8645 -15.8135 -15.6249 -15.5808 -15.5324 -13.4013 -13.0903 -12.6704 -12.5505 -12.4051 -12.0557 -11.9797 -11.8644 -11.2971 -10.2537 -10.1765 -10.1309 -10.0542 -10.0240 -9.8695 -9.8127 -9.7460 -9.7047 2.7674 4.0024 4.1204 4.7336 5.2878 5.6224 6.4135 6.5151 7.5019 8.0174 8.3858 8.5890 9.0182 9.1649 9.3656 9.6087 9.7864 9.9212 22.1676 22.7631 22.7778 22.9537 23.5506 23.9355 24.2847 24.6282 24.9272 25.1509 25.2473 25.4538 25.7870 26.1964 26.5181 26.6450 27.3178 27.5526 28.1167 28.2338 28.4984 28.6602 29.5098 30.0206 30.0818 30.4111 30.5252 30.6200 31.3900 31.7579 32.1687 32.4384 32.5111 33.1256 33.2734 33.6168 33.9024 34.5038 34.7863 36.3335 37.7520 37.9642 38.5188 39.7131 40.3820 46.2359 47.5704 48.0232 48.0819 48.2086 48.2528 48.3303 48.4239 48.4365 48.5324 48.5510 48.6615 48.6878 48.7054 48.7485 48.8407 48.9310 49.0241 49.0857 49.1744 49.1936 49.3140 49.6946 50.0089 50.7612 51.0850 51.4417 52.6956 53.2662 53.5181 53.7016 53.9227 54.3508 54.9430 55.5808 56.4273 67.7817 68.2899 68.9826 69.1264 69.3419 69.7494 70.0919 70.4466 70.9921 73.5673 74.0425 74.2543 74.3259 74.7045 74.8427 74.9853 75.3465 75.5423 686.6946 688.3072 692.4368 692.4727 693.5763 695.0043 695.2058 696.0172 696.5998 -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 -0.899458 0.468291 0.469180 0.455310 0.460525 0.466769 -0.937225 0.450063 -0.897835 0.471322 0.447237 0.470827 -0.908681 0.466816 -0.944032 0.454824 -0.902628 0.462717 -0.944099 0.444244 0.447326 -0.944009 0.449941 0.447772 -0.895572 0.469953 0.470423 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 8.8995 0.5317 0.5308 0.5447 0.5395 0.5332 8.9372 0.5499 8.8978 0.5287 0.5528 0.5292 8.9087 0.5332 8.9440 0.5452 8.9026 0.5373 8.9441 0.5558 0.5527 8.9440 0.5501 0.5522 8.8956 0.5300 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 -0.8995 0.4683 0.4692 0.4553 0.4605 0.4668 -0.9372 0.4501 -0.8978 0.4713 0.4472 0.4708 -0.9087 0.4668 -0.9440 0.4548 -0.9026 0.4627 -0.9441 0.4442 0.4473 -0.9440 0.4499 0.4478 -0.8956 0.4700 0.4704 1.6830 0.7656 0.8050 0.8162 0.7728 0.7677 1.5990 0.8203 1.6956 0.8040 0.8196 0.7630 1.6405 0.8042 1.5989 0.8148 1.6753 0.8127 1.5981 0.8304 0.8290 1.5932 0.8222 0.8208 1.6864 0.7648 0.7993 1.6830 0.7656 0.8050 0.8162 0.7728 0.7677 1.5990 0.8203 1.6956 0.8040 0.8196 0.7630 1.6405 0.8042 1.5989 0.8148 1.6753 0.8127 1.5981 0.8304 0.8290 1.5932 0.8222 0.8208 1.6864 0.7648 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7637 0.6327 0.1185 0.1300 0.1706 0.6860 0.1297 0.7726 0.7652 0.6975 0.7128 0.1466 0.1227 0.6108 0.7619 0.1381 0.1417 0.1894 0.1068 0.6662 0.6946 0.1749 0.6325 0.1167 0.6839 0.6759 0.1542 0.6910 0.7035 0.7624 0.6533 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010813121 -686.525080460778 -1.42127 -0.37047 -1.79174 -0.11863 -0.00162 -0.12025 0.81679 0.30574 1.12254 2.11775 5.38290 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:-.8924,-2.3066,.4877;-1.1665,-3.2287,.5071;-.8539,-2.0118,1.4292;-1.8264,.3594,-1.0555;.2782,-1.6437,3.1868;.5894,-.599,-3.5604;1.0036,2.2315,-1.5602;.9359,1.4064,-2.0748;-.2858,1.1781,2.0085;.6035,1.062,1.576;.1164,2.3316,-1.1768;-.1643,1.8758,2.6612;-.6193,-1.3545,2.9877;-.5163,-.4131,2.7281;-1.8104,-.5186,-1.4829;-1.5876,-1.1441,-.7694;.623,-.3267,-2.6382;-.2995,-.4192,-2.2942;1.9989,.8574,.6903;1.7539,1.3932,-.0906;1.9327,-.0676,.3709;1.6778,-1.6867,-.3985;.8199,-1.989,-.0431;1.4437,-1.3201,-1.2694;-1.5494,1.9788,-.2844;-2.2724,2.5921,-.1208;-1.1863,1.7464,.5972; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.0591440020 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 3.218e-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 0.016 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.8924,-2.3066,.4877;-1.1665,-3.2287,.5071;-.8539,-2.0118,1.4292;-1.8264,.3594,-1.0555;.2782,-1.6437,3.1868;.5894,-.599,-3.5604;1.0036,2.2315,-1.5602;.9359,1.4064,-2.0748;-.2858,1.1781,2.0085;.6035,1.062,1.576;.1164,2.3316,-1.1768;-.1643,1.8758,2.6612;-.6193,-1.3545,2.9877;-.5163,-.4131,2.7281;-1.8104,-.5186,-1.4829;-1.5876,-1.1441,-.7694;.623,-.3267,-2.6382;-.2995,-.4192,-2.2942;1.9989,.8574,.6903;1.7539,1.3932,-.0906;1.9327,-.0676,.3709;1.6778,-1.6867,-.3985;.8199,-1.989,-.0431;1.4437,-1.3201,-1.2694;-1.5494,1.9788,-.2844;-2.2724,2.5921,-.1208;-1.1863,1.7464,.5972; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1937 GEPOL Volume 1035.8917 GEPOL Surface-area 807.1355 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59783005 615.05914400 -1301.65697405 -2172.33817157 870.68119752 -0.07061153 -1368.84884012 682.25101007 2.00637129 45.000089289462 45.000089289462 90.000178578925 -45.096902100095 -4.024412311027 -49.121314411122 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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48.4146 48.4344 48.5338 48.5444 48.6572 48.6766 48.7007 48.7414 48.8167 48.9285 49.0291 49.0733 49.1643 49.1775 49.2956 49.6740 50.0226 50.7704 51.0879 51.4798 52.6862 53.2684 53.5085 53.7036 53.9440 54.3465 54.9290 55.5621 56.4032 67.9013 68.3879 69.0392 69.1419 69.3753 69.7960 70.1292 70.5217 71.0228 73.6436 74.0572 74.3370 74.3460 74.7745 74.8512 75.0808 75.4198 75.6050 686.7239 688.3618 692.4673 692.4827 693.5919 695.0337 695.2630 696.0396 696.6335 -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 -0.899510 0.468122 0.469298 0.455184 0.460336 0.466517 -0.936688 0.449961 -0.898265 0.472013 0.447194 0.470829 -0.908869 0.466933 -0.943942 0.454841 -0.902697 0.462908 -0.944821 0.444269 0.447702 -0.943362 0.449813 0.447819 -0.895770 0.469772 0.470413 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 8.8995 0.5319 0.5307 0.5448 0.5397 0.5335 8.9367 0.5500 8.8983 0.5280 0.5528 0.5292 8.9089 0.5331 8.9439 0.5452 8.9027 0.5371 8.9448 0.5557 0.5523 8.9434 0.5502 0.5522 8.8958 0.5302 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 -0.8995 0.4681 0.4693 0.4552 0.4603 0.4665 -0.9367 0.4500 -0.8983 0.4720 0.4472 0.4708 -0.9089 0.4669 -0.9439 0.4548 -0.9027 0.4629 -0.9448 0.4443 0.4477 -0.9434 0.4498 0.4478 -0.8958 0.4698 0.4704 1.6830 0.7657 0.8050 0.8162 0.7728 0.7678 1.5999 0.8203 1.6953 0.8034 0.8196 0.7630 1.6401 0.8043 1.5991 0.8148 1.6752 0.8125 1.5975 0.8304 0.8286 1.5944 0.8222 0.8207 1.6860 0.7650 0.7994 1.6830 0.7657 0.8050 0.8162 0.7728 0.7678 1.5999 0.8203 1.6953 0.8034 0.8196 0.7630 1.6401 0.8043 1.5991 0.8148 1.6752 0.8125 1.5975 0.8304 0.8286 1.5944 0.8222 0.8207 1.6860 0.7650 0.7994 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7639 0.6325 0.1188 0.1299 0.1708 0.6863 0.1296 0.7729 0.7655 0.6977 0.7131 0.1470 0.1227 0.6096 0.7619 0.1391 0.1420 0.1898 0.1066 0.6655 0.6945 0.1750 0.6324 0.1167 0.6835 0.6751 0.1547 0.6915 0.7037 0.7626 0.6531 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010816958 -686.525205277261 -1.40819 -0.36536 -1.77355 -0.14570 -0.00215 -0.14784 0.81690 0.30543 1.12233 2.10404 5.34803 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:-.8863,-2.3039,.4862;-1.1578,-3.2263,.508;-.853,-2.0062,1.427;-1.8256,.3558,-1.0531;.2591,-1.639,3.2073;.5856,-.5961,-3.5637;1.0058,2.2329,-1.5611;.9357,1.4088,-2.077;-.28,1.1772,2.0128;.6077,1.0662,1.5758;.1189,2.3304,-1.1769;-.162,1.8763,2.6641;-.6313,-1.3496,2.986;-.5206,-.4107,2.7251;-1.8089,-.5206,-1.4838;-1.585,-1.1451,-.7696;.6199,-.3232,-2.6422;-.2998,-.4246,-2.2948;1.9941,.8524,.687;1.7478,1.3903,-.0925;1.9245,-.0719,.3656;1.6842,-1.6871,-.4064;.8271,-1.9855,-.0466;1.4431,-1.3185,-1.2738;-1.5454,1.974,-.279;-2.2694,2.5857,-.1149;-1.1814,1.7414,.6023; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.2703626803 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 3.192e-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 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.8863,-2.3039,.4862;-1.1578,-3.2263,.508;-.853,-2.0062,1.427;-1.8256,.3558,-1.0531;.2591,-1.639,3.2073;.5856,-.5961,-3.5637;1.0058,2.2329,-1.5611;.9357,1.4088,-2.077;-.28,1.1772,2.0128;.6077,1.0662,1.5758;.1189,2.3304,-1.1769;-.162,1.8763,2.6641;-.6313,-1.3496,2.986;-.5206,-.4107,2.7251;-1.8089,-.5206,-1.4838;-1.585,-1.1451,-.7696;.6199,-.3232,-2.6422;-.2998,-.4246,-2.2948;1.9941,.8524,.687;1.7478,1.3903,-.0925;1.9245,-.0719,.3656;1.6842,-1.6871,-.4064;.8271,-1.9855,-.0466;1.4431,-1.3185,-1.2738;-1.5454,1.974,-.279;-2.2694,2.5857,-.1149;-1.1814,1.7414,.6023; 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 1934 GEPOL Volume 1035.5673 GEPOL Surface-area 806.6996 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59794554 615.27036268 -1301.86830822 -2172.74865444 870.88034622 -0.07066690 -1368.86553887 682.26759333 2.00634700 45.000089490482 45.000089490482 90.000178980964 -45.098930745325 -4.024703313228 -49.123634058553 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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48.4090 48.4307 48.5258 48.5394 48.6585 48.6704 48.7002 48.7371 48.8258 48.9251 49.0301 49.0663 49.1619 49.1762 49.2951 49.6753 50.0189 50.7668 51.0787 51.4732 52.6931 53.2611 53.4959 53.6996 53.9490 54.3478 54.9383 55.5620 56.4141 67.9447 68.4482 69.0709 69.1684 69.4121 69.8282 70.1623 70.5455 71.0374 73.6894 74.0952 74.3354 74.4193 74.8261 74.8615 75.1093 75.4290 75.6965 686.7386 688.3946 692.4917 692.4983 693.6139 695.0464 695.3124 696.0603 696.6746 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 -0.899635 0.468066 0.469459 0.455012 0.460347 0.466452 -0.936329 0.450014 -0.898723 0.472533 0.447159 0.470876 -0.909482 0.467274 -0.943869 0.454863 -0.902894 0.463022 -0.945232 0.444275 0.447772 -0.942749 0.449952 0.447755 -0.895916 0.469657 0.470339 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 8.8996 0.5319 0.5305 0.5450 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0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7640 0.6322 0.1192 0.1297 0.1709 0.6866 0.1295 0.7730 0.7656 0.6978 0.7133 0.1476 0.1227 0.6083 0.7618 0.1397 0.1425 0.1905 0.1064 0.6647 0.6942 0.1752 0.6321 0.1167 0.6830 0.6742 0.1556 0.6917 0.7039 0.7627 0.6528 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010823914 -686.525271177095 -1.42297 -0.35986 -1.78283 -0.14448 -0.00271 -0.14719 0.84340 0.30530 1.14870 2.12595 5.40374 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:-.8756,-2.2999,.4848;-1.1441,-3.2231,.5081;-.8482,-2,1.4253;-1.8229,.3494,-1.0502;.2248,-1.6335,3.2418;.5788,-.5927,-3.5698;1.0076,2.2343,-1.5632;.9357,1.4108,-2.0801;-.2723,1.178,2.0187;.6137,1.0615,1.578;.121,2.3287,-1.1773;-.1524,1.8787,2.6677;-.6558,-1.3407,2.985;-.5324,-.4031,2.7247;-1.8085,-.5256,-1.484;-1.5793,-1.1493,-.7703;.6152,-.3207,-2.6482;-.3042,-.42,-2.2991;1.9872,.8478,.6814;1.7409,1.3874,-.0973;1.9206,-.0761,.3564;1.6934,-1.6853,-.4174;.8374,-1.9821,-.0537;1.4456,-1.317,-1.2831;-1.5404,1.9655,-.2708;-2.2658,2.5752,-.1056;-1.1734,1.7347,.6099; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.4527220528 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 3.168e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.8756,-2.2999,.4848;-1.1441,-3.2231,.5081;-.8482,-2,1.4253;-1.8229,.3494,-1.0502;.2248,-1.6335,3.2418;.5788,-.5927,-3.5698;1.0076,2.2343,-1.5632;.9357,1.4108,-2.0801;-.2723,1.178,2.0187;.6137,1.0615,1.578;.121,2.3287,-1.1773;-.1524,1.8787,2.6677;-.6558,-1.3407,2.985;-.5324,-.4031,2.7247;-1.8085,-.5256,-1.484;-1.5793,-1.1493,-.7703;.6152,-.3207,-2.6482;-.3042,-.42,-2.2991;1.9872,.8478,.6814;1.7409,1.3874,-.0973;1.9206,-.0761,.3564;1.6934,-1.6853,-.4174;.8374,-1.9821,-.0537;1.4456,-1.317,-1.2831;-1.5404,1.9655,-.2708;-2.2658,2.5752,-.1056;-1.1734,1.7347,.6099; 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 1932 GEPOL Volume 1035.4563 GEPOL Surface-area 806.2012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59811933 615.45272205 -1302.05084138 -2173.12642947 871.07558808 -0.07058644 -1368.86879442 682.27067509 2.00634271 45.000090818703 45.000090818703 90.000181637406 -45.099197637351 -4.024941037429 -49.124138674779 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 -530.3964 -530.3086 -530.2641 -530.2018 -530.1527 -529.8471 -529.8410 -529.8363 -529.7797 -30.6262 -30.3503 -30.3201 -30.1259 -29.9489 -29.8361 -29.6775 -29.5842 -29.3483 -16.3530 -16.1484 -16.0931 -16.0206 -15.8829 -15.7894 -15.6143 -15.5610 -15.5324 -13.4242 -13.1093 -12.6924 -12.5587 -12.4202 -12.0647 -11.9760 -11.8789 -11.3102 -10.2491 -10.1782 -10.1224 -10.0575 -10.0245 -9.8656 -9.8106 -9.7557 -9.7143 2.7951 4.0310 4.1388 4.7648 5.3154 5.6471 6.4146 6.5356 7.5240 8.0739 8.4396 8.6225 9.0515 9.1865 9.4141 9.6393 9.8503 10.0231 22.1626 22.7241 22.7675 22.9253 23.5108 23.9169 24.2604 24.6321 24.8781 25.1532 25.2018 25.4577 25.8314 26.2243 26.5380 26.6709 27.3541 27.5581 28.1716 28.2755 28.5460 28.6620 29.5485 30.0270 30.0891 30.4633 30.5612 30.6778 31.4448 31.8086 32.2348 32.4703 32.6506 33.1450 33.3066 33.6875 33.8640 34.5674 34.8063 36.2647 37.7255 37.9992 38.5112 39.7021 40.3264 46.2906 47.6122 48.0243 48.0997 48.2009 48.2566 48.3311 48.4059 48.4334 48.5185 48.5403 48.6586 48.6627 48.7014 48.7391 48.8315 48.9235 49.0304 49.0586 49.1599 49.1805 49.2984 49.6772 50.0184 50.7471 51.0754 51.4768 52.7034 53.2517 53.4722 53.6880 53.9440 54.3474 54.9416 55.5529 56.4193 67.9622 68.4715 69.0672 69.1931 69.4440 69.8368 70.1813 70.5778 71.0528 73.7419 74.0966 74.3353 74.4563 74.8451 74.8968 75.1409 75.4609 75.7812 686.7515 688.4125 692.5019 692.5277 693.6256 695.0589 695.3554 696.0890 696.7207 -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 -0.899783 0.468035 0.469636 0.454875 0.460441 0.466413 -0.935752 0.450051 -0.899332 0.473250 0.447150 0.470976 -0.910282 0.467732 -0.943931 0.454860 -0.903145 0.463016 -0.945782 0.444252 0.448012 -0.942194 0.450206 0.447788 -0.896261 0.469460 0.470312 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 8.8998 0.5320 0.5304 0.5451 0.5396 0.5336 8.9358 0.5499 8.8993 0.5268 0.5529 0.5290 8.9103 0.5323 8.9439 0.5451 8.9031 0.5370 8.9458 0.5557 0.5520 8.9422 0.5498 0.5522 8.8963 0.5305 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 -0.8998 0.4680 0.4696 0.4549 0.4604 0.4664 -0.9358 0.4501 -0.8993 0.4732 0.4471 0.4710 -0.9103 0.4677 -0.9439 0.4549 -0.9031 0.4630 -0.9458 0.4443 0.4480 -0.9422 0.4502 0.4478 -0.8963 0.4695 0.4703 1.6829 0.7657 0.8048 0.8163 0.7727 0.7679 1.6017 0.8201 1.6945 0.8019 0.8194 0.7630 1.6385 0.8037 1.5996 0.8148 1.6743 0.8125 1.5965 0.8305 0.8286 1.5968 0.8215 0.8208 1.6849 0.7652 0.7997 1.6829 0.7657 0.8048 0.8163 0.7727 0.7679 1.6017 0.8201 1.6945 0.8019 0.8194 0.7630 1.6385 0.8037 1.5996 0.8148 1.6743 0.8125 1.5965 0.8305 0.8286 1.5968 0.8215 0.8208 1.6849 0.7652 0.7997 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7640 0.6317 0.1199 0.1294 0.1713 0.6868 0.1296 0.7730 0.7656 0.6979 0.7135 0.1484 0.1225 0.6062 0.7615 0.1405 0.1433 0.1917 0.1061 0.6634 0.6937 0.1757 0.6317 0.1167 0.6822 0.6728 0.1569 0.6917 0.7040 0.7629 0.6521 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010828146 -686.525342666131 -1.41974 -0.35220 -1.77193 -0.14760 -0.00351 -0.15110 0.87639 0.30625 1.18265 2.13570 5.42853 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:-.8649,-2.296,.4855;-1.1331,-3.2195,.5086;-.8463,-1.9937,1.4259;-1.8203,.3449,-1.0476;.1964,-1.6296,3.2604;.5731,-.589,-3.576;1.0072,2.2342,-1.5634;.9345,1.4126,-2.0834;-.2658,1.1785,2.0229;.619,1.0578,1.5786;.1204,2.3282,-1.1774;-.1427,1.8801,2.6706;-.6782,-1.3335,2.9877;-.5475,-.3953,2.7288;-1.8082,-.5294,-1.4832;-1.5745,-1.1543,-.7714;.6115,-.3175,-2.6541;-.3063,-.4227,-2.3009;1.9845,.8445,.6779;1.7394,1.3856,-.1003;1.9226,-.0792,.3497;1.6995,-1.6822,-.4271;.8449,-1.981,-.061;1.4493,-1.3149,-1.2931;-1.537,1.9584,-.2642;-2.2633,2.5668,-.0979;-1.1675,1.7292,.6161; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.5385028410 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.159e-02 Time for diagonalization 0.008 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 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.8649,-2.296,.4855;-1.1331,-3.2195,.5086;-.8463,-1.9937,1.4259;-1.8203,.3449,-1.0476;.1964,-1.6296,3.2604;.5731,-.589,-3.576;1.0072,2.2342,-1.5634;.9345,1.4126,-2.0834;-.2658,1.1785,2.0229;.619,1.0578,1.5786;.1204,2.3282,-1.1774;-.1427,1.8801,2.6706;-.6782,-1.3335,2.9877;-.5475,-.3953,2.7288;-1.8082,-.5294,-1.4832;-1.5745,-1.1543,-.7714;.6115,-.3175,-2.6541;-.3063,-.4227,-2.3009;1.9845,.8445,.6779;1.7394,1.3856,-.1003;1.9226,-.0792,.3497;1.6995,-1.6822,-.4271;.8449,-1.981,-.061;1.4493,-1.3149,-1.2931;-1.537,1.9584,-.2642;-2.2633,2.5668,-.0979;-1.1675,1.7292,.6161; 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 1931 GEPOL Volume 1035.4134 GEPOL Surface-area 805.9003 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59825846 615.53850284 -1302.13676130 -2173.31647544 871.17971414 -0.07040199 -1368.85895688 682.26069842 2.00635763 45.000088054815 45.000088054815 90.000176109629 -45.098146374875 -4.025042970991 -49.123189345866 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 -530.3946 -530.3037 -530.2671 -530.2012 -530.1436 -529.8429 -529.8407 -529.8327 -529.7831 -30.6214 -30.3453 -30.3134 -30.1209 -29.9436 -29.8307 -29.6738 -29.5780 -29.3421 -16.3535 -16.1426 -16.0881 -16.0142 -15.8802 -15.7863 -15.6123 -15.5593 -15.5349 -13.4260 -13.1133 -12.6944 -12.5550 -12.4192 -12.0617 -11.9660 -11.8756 -11.3046 -10.2452 -10.1765 -10.1183 -10.0551 -10.0201 -9.8639 -9.8077 -9.7547 -9.7115 2.7991 4.0323 4.1388 4.7687 5.3152 5.6489 6.4115 6.5385 7.5230 8.0754 8.4462 8.6175 9.0558 9.1890 9.4187 9.6456 9.8535 10.0348 22.1486 22.7172 22.7693 22.9183 23.5067 23.9081 24.2636 24.6309 24.8668 25.1423 25.1921 25.4506 25.8316 26.2217 26.5287 26.6701 27.3500 27.5537 28.1726 28.2806 28.5447 28.6433 29.5540 30.0241 30.0899 30.4739 30.5720 30.6903 31.4519 31.8225 32.2336 32.4622 32.6705 33.1347 33.3119 33.7081 33.8596 34.5682 34.8059 36.2512 37.7108 37.9993 38.5128 39.6949 40.3090 46.2978 47.6206 48.0301 48.1072 48.2056 48.2667 48.3331 48.4096 48.4394 48.5179 48.5405 48.6595 48.6610 48.7011 48.7414 48.8328 48.9245 49.0314 49.0547 49.1671 49.1859 49.3040 49.6765 50.0224 50.7358 51.0703 51.4744 52.7041 53.2482 53.4621 53.6775 53.9350 54.3386 54.9351 55.5443 56.4119 67.9568 68.4693 69.0560 69.1967 69.4549 69.8227 70.1796 70.5993 71.0492 73.7711 74.0963 74.3228 74.4583 74.8463 74.9232 75.1332 75.4884 75.8358 686.7531 688.4181 692.5033 692.5354 693.6272 695.0711 695.3651 696.1046 696.7471 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 -0.899704 0.468073 0.469586 0.454787 0.460296 0.466375 -0.935581 0.450100 -0.899634 0.473605 0.447163 0.471029 -0.910429 0.467898 -0.944022 0.454864 -0.903217 0.462918 -0.946153 0.444315 0.448239 -0.941983 0.450500 0.447812 -0.896463 0.469322 0.470306 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 8.8997 0.5319 0.5304 0.5452 0.5397 0.5336 8.9356 0.5499 8.8996 0.5264 0.5528 0.5290 8.9104 0.5321 8.9440 0.5451 8.9032 0.5371 8.9462 0.5557 0.5518 8.9420 0.5495 0.5522 8.8965 0.5307 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 -0.8997 0.4681 0.4696 0.4548 0.4603 0.4664 -0.9356 0.4501 -0.8996 0.4736 0.4472 0.4710 -0.9104 0.4679 -0.9440 0.4549 -0.9032 0.4629 -0.9462 0.4443 0.4482 -0.9420 0.4505 0.4478 -0.8965 0.4693 0.4703 1.6832 0.7656 0.8050 0.8164 0.7728 0.7680 1.6020 0.8201 1.6944 0.8015 0.8193 0.7630 1.6384 0.8035 1.5996 0.8149 1.6742 0.8126 1.5963 0.8305 0.8284 1.5974 0.8211 0.8207 1.6846 0.7653 0.7998 1.6832 0.7656 0.8050 0.8164 0.7728 0.7680 1.6020 0.8201 1.6944 0.8015 0.8193 0.7630 1.6384 0.8035 1.5996 0.8149 1.6742 0.8126 1.5963 0.8305 0.8284 1.5974 0.8211 0.8207 1.6846 0.7653 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7639 0.6314 0.1204 0.1295 0.1718 0.6867 0.1297 0.7731 0.7656 0.6978 0.7136 0.1487 0.1225 0.6049 0.7614 0.1409 0.1439 0.1925 0.1060 0.6627 0.6933 0.1760 0.6315 0.1166 0.6819 0.6718 0.1578 0.6913 0.7040 0.7630 0.6515 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010828025 -686.525390739493 -1.41418 -0.34828 -1.76246 -0.15666 -0.00469 -0.16135 0.88681 0.30732 1.19412 2.13500 5.42674 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:-.8527,-2.2923,.4885;-1.1224,-3.2157,.5094;-.8445,-1.9886,1.429;-1.8191,.3407,-1.0465;.169,-1.6253,3.2672;.5684,-.5866,-3.5832;1.0037,2.2329,-1.5646;.9329,1.4106,-2.0838;-.2581,1.1779,2.025;.6266,1.0556,1.5785;.1185,2.3264,-1.1746;-.132,1.8798,2.6722;-.7025,-1.3258,2.993;-.5678,-.3869,2.7346;-1.8057,-.5346,-1.4801;-1.5686,-1.1593,-.7692;.6093,-.3182,-2.66;-.31,-.4149,-2.3073;1.9879,.8411,.6746;1.7402,1.3842,-.1014;1.9242,-.0822,.3452;1.7042,-1.6808,-.4376;.8502,-1.9766,-.0667;1.4549,-1.3111,-1.3033;-1.5353,1.9507,-.2585;-2.2617,2.5586,-.0905;-1.1632,1.7231,.6216; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.5790282901 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.163e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 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:-.8527,-2.2923,.4885;-1.1224,-3.2157,.5094;-.8445,-1.9886,1.429;-1.8191,.3407,-1.0465;.169,-1.6253,3.2672;.5684,-.5866,-3.5832;1.0037,2.2329,-1.5646;.9329,1.4106,-2.0838;-.2581,1.1779,2.025;.6266,1.0556,1.5785;.1185,2.3264,-1.1746;-.132,1.8798,2.6722;-.7025,-1.3258,2.993;-.5678,-.3869,2.7346;-1.8057,-.5346,-1.4801;-1.5686,-1.1593,-.7692;.6093,-.3182,-2.66;-.31,-.4149,-2.3073;1.9879,.8411,.6746;1.7402,1.3842,-.1014;1.9242,-.0822,.3452;1.7042,-1.6808,-.4376;.8502,-1.9766,-.0667;1.4549,-1.3111,-1.3033;-1.5353,1.9507,-.2585;-2.2617,2.5586,-.0905;-1.1632,1.7231,.6216; 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 1929 GEPOL Volume 1035.4747 GEPOL Surface-area 806.0284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59835817 615.57902829 -1302.17738646 -2173.40149601 871.22410955 -0.07042397 -1368.85391148 682.25555331 2.00636536 45.000086905860 45.000086905860 90.000173811721 -45.097547709093 -4.025114108711 -49.122661817804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3986 -530.3023 -530.2740 -530.2031 -530.1440 -529.8395 -529.8388 -529.8369 -529.7772 -30.6202 -30.3449 -30.3095 -30.1179 -29.9425 -29.8272 -29.6668 -29.5744 -29.3373 -16.3498 -16.1364 -16.0854 -16.0082 -15.8894 -15.7911 -15.6158 -15.5641 -15.5488 -13.4270 -13.1186 -12.6909 -12.5529 -12.4187 -12.0598 -11.9586 -11.8697 -11.2959 -10.2435 -10.1754 -10.1148 -10.0539 -10.0228 -9.8620 -9.8060 -9.7516 -9.7112 2.8003 4.0320 4.1392 4.7706 5.3221 5.6444 6.4148 6.5395 7.5231 8.0743 8.4505 8.6129 9.0580 9.1895 9.4251 9.6494 9.8469 10.0292 22.1307 22.7126 22.7706 22.9144 23.5043 23.9116 24.2752 24.6317 24.8666 25.1235 25.1944 25.4455 25.8247 26.2128 26.5137 26.6639 27.3382 27.5494 28.1623 28.2864 28.5313 28.6229 29.5559 30.0157 30.0860 30.4901 30.5791 30.7072 31.4515 31.8425 32.2195 32.4433 32.6658 33.1219 33.3172 33.7189 33.8687 34.5585 34.8076 36.2560 37.7108 38.0046 38.5158 39.7062 40.3086 46.3015 47.6198 48.0394 48.1079 48.2074 48.2724 48.3337 48.4150 48.4447 48.5186 48.5345 48.6604 48.6607 48.7016 48.7361 48.8435 48.9237 49.0290 49.0538 49.1668 49.1942 49.3157 49.6864 50.0152 50.7315 51.0593 51.4493 52.6999 53.2491 53.4594 53.6714 53.9209 54.3324 54.9215 55.5423 56.4154 67.9549 68.4727 69.0430 69.2061 69.4459 69.8001 70.1811 70.5894 71.0415 73.7844 74.1016 74.3484 74.4809 74.7873 74.9714 75.1115 75.5097 75.8431 686.7462 688.4156 692.5007 692.5451 693.6280 695.0771 695.3585 696.1121 696.7477 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 -0.899477 0.468225 0.469486 0.454913 0.460234 0.466413 -0.935743 0.450039 -0.899646 0.473693 0.447210 0.471108 -0.910531 0.468046 -0.944450 0.454894 -0.903248 0.462923 -0.946089 0.444307 0.448365 -0.942470 0.450869 0.447926 -0.896605 0.469226 0.470381 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 8.8995 0.5318 0.5305 0.5451 0.5398 0.5336 8.9357 0.5500 8.8996 0.5263 0.5528 0.5289 8.9105 0.5320 8.9444 0.5451 8.9032 0.5371 8.9461 0.5557 0.5516 8.9425 0.5491 0.5521 8.8966 0.5308 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 -0.8995 0.4682 0.4695 0.4549 0.4602 0.4664 -0.9357 0.4500 -0.8996 0.4737 0.4472 0.4711 -0.9105 0.4680 -0.9444 0.4549 -0.9032 0.4629 -0.9461 0.4443 0.4484 -0.9425 0.4509 0.4479 -0.8966 0.4692 0.4704 1.6838 0.7655 0.8052 0.8163 0.7728 0.7680 1.6016 0.8202 1.6947 0.8013 0.8193 0.7629 1.6386 0.8033 1.5991 0.8150 1.6742 0.8125 1.5965 0.8305 0.8284 1.5971 0.8208 0.8207 1.6845 0.7654 0.7998 1.6838 0.7655 0.8052 0.8163 0.7728 0.7680 1.6016 0.8202 1.6947 0.8013 0.8193 0.7629 1.6386 0.8033 1.5991 0.8150 1.6742 0.8125 1.5965 0.8305 0.8284 1.5971 0.8208 0.8207 1.6845 0.7654 0.7998 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7638 0.6312 0.1208 0.1298 0.1723 0.6864 0.1298 0.7730 0.7656 0.6978 0.7134 0.1484 0.1225 0.6044 0.7612 0.1411 0.1444 0.1930 0.1062 0.6625 0.6929 0.1760 0.6314 0.1168 0.6820 0.6711 0.1585 0.6905 0.7036 0.7631 0.6510 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010828869 -686.525413522573 -1.42030 -0.34751 -1.76781 -0.14132 -0.00609 -0.14741 0.89128 0.31043 1.20171 2.14266 5.44621 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:-.8469,-2.2911,.4889;-1.1168,-3.2144,.5099;-.8443,-1.9855,1.4288;-1.8178,.3393,-1.0444;.1532,-1.6252,3.2772;.566,-.5849,-3.5866;1.0014,2.2324,-1.5641;.9307,1.4113,-2.085;-.2551,1.1782,2.0256;.6294,1.0526,1.5791;.1167,2.3255,-1.173;-.1264,1.8802,2.6721;-.7148,-1.3215,2.9923;-.5721,-.3832,2.7351;-1.8041,-.5357,-1.4785;-1.5661,-1.1613,-.7688;.608,-.3161,-2.6637;-.3094,-.4198,-2.3077;1.9895,.84,.6736;1.742,1.3838,-.1018;1.9278,-.0829,.3426;1.7056,-1.6789,-.4428;.8528,-1.9753,-.0697;1.4553,-1.3094,-1.3082;-1.535,1.9483,-.256;-2.2618,2.5554,-.0868;-1.1614,1.7213,.6237; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.6516634492 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 3.162e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.8469,-2.2911,.4889;-1.1168,-3.2144,.5099;-.8443,-1.9855,1.4288;-1.8178,.3393,-1.0444;.1532,-1.6252,3.2772;.566,-.5849,-3.5866;1.0014,2.2324,-1.5641;.9307,1.4113,-2.085;-.2551,1.1782,2.0256;.6294,1.0526,1.5791;.1167,2.3255,-1.173;-.1264,1.8802,2.6721;-.7148,-1.3215,2.9923;-.5721,-.3832,2.7351;-1.8041,-.5357,-1.4785;-1.5661,-1.1613,-.7688;.608,-.3161,-2.6637;-.3094,-.4198,-2.3077;1.9895,.84,.6736;1.742,1.3838,-.1018;1.9278,-.0829,.3426;1.7056,-1.6789,-.4428;.8528,-1.9753,-.0697;1.4553,-1.3094,-1.3082;-1.535,1.9483,-.256;-2.2618,2.5554,-.0868;-1.1614,1.7213,.6237; 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 1930 GEPOL Volume 1035.3919 GEPOL Surface-area 805.8538 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59842414 615.65166345 -1302.25008759 -2173.55946411 871.30937652 -0.07038648 -1368.85319448 682.25477034 2.00636662 45.000084069079 45.000084069079 90.000168138157 -45.097500746362 -4.025190630247 -49.122691376609 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 -530.4017 -530.3025 -530.2744 -530.2035 -530.1428 -529.8370 -529.8364 -529.8354 -529.7780 -30.6208 -30.3452 -30.3083 -30.1180 -29.9401 -29.8238 -29.6649 -29.5729 -29.3365 -16.3502 -16.1352 -16.0865 -16.0078 -15.8837 -15.7932 -15.6159 -15.5655 -15.5544 -13.4288 -13.1209 -12.6921 -12.5511 -12.4175 -12.0584 -11.9570 -11.8661 -11.2920 -10.2446 -10.1750 -10.1149 -10.0536 -10.0198 -9.8625 -9.8049 -9.7506 -9.7090 2.8028 4.0324 4.1400 4.7720 5.3148 5.6443 6.4165 6.5416 7.5235 8.0754 8.4566 8.6183 9.0605 9.1951 9.4290 9.6515 9.8545 10.0319 22.1249 22.7113 22.7710 22.9117 23.5027 23.9092 24.2708 24.6296 24.8673 25.1207 25.1910 25.4473 25.8264 26.2098 26.5121 26.6612 27.3331 27.5488 28.1618 28.2887 28.5293 28.6149 29.5610 30.0150 30.0907 30.4984 30.5834 30.7112 31.4541 31.8429 32.2123 32.4370 32.6740 33.1213 33.3187 33.7251 33.8683 34.5588 34.8093 36.2496 37.7129 38.0083 38.5191 39.6944 40.3030 46.3060 47.6238 48.0433 48.1050 48.2094 48.2744 48.3319 48.4154 48.4459 48.5187 48.5318 48.6606 48.6611 48.7009 48.7406 48.8408 48.9242 49.0290 49.0514 49.1690 49.1933 49.3156 49.6852 50.0193 50.7372 51.0596 51.4511 52.6981 53.2502 53.4590 53.6678 53.9183 54.3282 54.9187 55.5408 56.4133 67.9524 68.4745 69.0506 69.2096 69.4481 69.8045 70.1817 70.5952 71.0453 73.7871 74.1173 74.3555 74.4720 74.8157 74.9715 75.1305 75.5358 75.8446 686.7499 688.4179 692.5066 692.5486 693.6335 695.0947 695.3643 696.1187 696.7457 -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 -0.899492 0.468252 0.469470 0.454903 0.460279 0.466403 -0.935986 0.450069 -0.899662 0.473787 0.447225 0.471177 -0.910516 0.468095 -0.944623 0.454953 -0.903330 0.462943 -0.946103 0.444303 0.448481 -0.942686 0.451108 0.447949 -0.896701 0.469203 0.470500 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 8.8995 0.5317 0.5305 0.5451 0.5397 0.5336 8.9360 0.5499 8.8997 0.5262 0.5528 0.5288 8.9105 0.5319 8.9446 0.5450 8.9033 0.5371 8.9461 0.5557 0.5515 8.9427 0.5489 0.5521 8.8967 0.5308 0.5295 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 -0.8995 0.4683 0.4695 0.4549 0.4603 0.4664 -0.9360 0.4501 -0.8997 0.4738 0.4472 0.4712 -0.9105 0.4681 -0.9446 0.4550 -0.9033 0.4629 -0.9461 0.4443 0.4485 -0.9427 0.4511 0.4479 -0.8967 0.4692 0.4705 1.6839 0.7654 0.8053 0.8164 0.7728 0.7680 1.6013 0.8202 1.6949 0.8012 0.8194 0.7628 1.6387 0.8032 1.5989 0.8149 1.6741 0.8125 1.5966 0.8304 0.8283 1.5969 0.8206 0.8207 1.6845 0.7654 0.7997 1.6839 0.7654 0.8053 0.8164 0.7728 0.7680 1.6013 0.8202 1.6949 0.8012 0.8194 0.7628 1.6387 0.8032 1.5989 0.8149 1.6741 0.8125 1.5966 0.8304 0.8283 1.5969 0.8206 0.8207 1.6845 0.7654 0.7997 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7637 0.6309 0.1211 0.1300 0.1727 0.6863 0.1299 0.7730 0.7656 0.6978 0.7132 0.1482 0.1225 0.6042 0.7612 0.1412 0.1446 0.1932 0.1063 0.6622 0.6926 0.1761 0.6313 0.1168 0.6822 0.6708 0.1587 0.6901 0.7036 0.7631 0.6507 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010829245 -686.525434176064 -1.41470 -0.34771 -1.76241 -0.15302 -0.00693 -0.15995 0.90397 0.31341 1.21738 2.14795 5.45966 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:-.8434,-2.292,.4891;-1.1141,-3.2148,.5112;-.8502,-1.9824,1.4277;-1.8163,.339,-1.0415;.1476,-1.625,3.2803;.5643,-.5834,-3.5878;.9989,2.2316,-1.5626;.9283,1.4117,-2.0854;-.2544,1.1782,2.0251;.6288,1.0506,1.5785;.1141,2.3233,-1.1719;-.123,1.8808,2.6702;-.7186,-1.3204,2.9898;-.5719,-.3841,2.7312;-1.8031,-.5353,-1.4772;-1.5609,-1.1611,-.769;.6083,-.3166,-2.6647;-.308,-.4215,-2.307;1.9922,.8397,.6744;1.7445,1.3844,-.1002;1.9331,-.0823,.3405;1.7055,-1.6782,-.4435;.8539,-1.9762,-.0693;1.4525,-1.3106,-1.3086;-1.5368,1.9491,-.2555;-2.2641,2.5552,-.0851;-1.1606,1.7233,.6234; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.7094196769 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.160e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 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:-.8434,-2.292,.4891;-1.1141,-3.2148,.5112;-.8502,-1.9824,1.4277;-1.8163,.339,-1.0415;.1476,-1.625,3.2803;.5643,-.5834,-3.5878;.9989,2.2316,-1.5626;.9283,1.4117,-2.0854;-.2544,1.1782,2.0251;.6288,1.0506,1.5785;.1141,2.3233,-1.1719;-.123,1.8808,2.6702;-.7186,-1.3204,2.9898;-.5719,-.3841,2.7312;-1.8031,-.5353,-1.4772;-1.5609,-1.1611,-.769;.6083,-.3166,-2.6647;-.308,-.4215,-2.307;1.9922,.8397,.6744;1.7445,1.3844,-.1002;1.9331,-.0823,.3405;1.7055,-1.6782,-.4435;.8539,-1.9762,-.0693;1.4525,-1.3106,-1.3086;-1.5368,1.9491,-.2555;-2.2641,2.5552,-.0851;-1.1606,1.7233,.6234; 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 1929 GEPOL Volume 1035.2883 GEPOL Surface-area 805.7386 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59844207 615.70941968 -1302.30786174 -2173.67060445 871.36274271 -0.07038684 -1368.86103525 682.26259319 2.00635510 45.000082944383 45.000082944383 90.000165888765 -45.098441119460 -4.025267763418 -49.123708882878 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 -530.4048 -530.3045 -530.2734 -530.2036 -530.1487 -529.8358 -529.8354 -529.8336 -529.7752 -30.6263 -30.3494 -30.3131 -30.1204 -29.9439 -29.8265 -29.6666 -29.5748 -29.3386 -16.3535 -16.1407 -16.0911 -16.0107 -15.8851 -15.7924 -15.6136 -15.5625 -15.5546 -13.4313 -13.1263 -12.6945 -12.5520 -12.4203 -12.0592 -11.9624 -11.8650 -11.2940 -10.2468 -10.1793 -10.1192 -10.0551 -10.0185 -9.8643 -9.8043 -9.7511 -9.7062 2.8040 4.0340 4.1412 4.7737 5.3121 5.6452 6.4202 6.5435 7.5263 8.0797 8.4603 8.6311 9.0621 9.1989 9.4333 9.6529 9.8617 10.0385 22.1236 22.7133 22.7694 22.9120 23.4996 23.9107 24.2600 24.6268 24.8709 25.1298 25.1874 25.4494 25.8337 26.2162 26.5196 26.6611 27.3385 27.5469 28.1701 28.2940 28.5368 28.6151 29.5666 30.0159 30.0886 30.5034 30.5756 30.7218 31.4565 31.8487 32.2132 32.4457 32.6770 33.1231 33.3219 33.7230 33.8764 34.5595 34.8063 36.2585 37.7171 38.0080 38.5156 39.6889 40.3203 46.3046 47.6208 48.0415 48.0977 48.2073 48.2687 48.3290 48.4111 48.4421 48.5177 48.5304 48.6571 48.6593 48.6991 48.7376 48.8335 48.9250 49.0295 49.0524 49.1706 49.1877 49.3074 49.6780 50.0249 50.7444 51.0606 51.4658 52.7083 53.2485 53.4665 53.6707 53.9163 54.3321 54.9297 55.5446 56.4214 67.9531 68.4830 69.0795 69.2151 69.4548 69.8159 70.1856 70.6075 71.0599 73.7975 74.1252 74.3514 74.4995 74.8380 74.9768 75.1380 75.5697 75.8467 686.7536 688.4290 692.5197 692.5572 693.6363 695.1079 695.3693 696.1266 696.7399 -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 -0.899509 0.468265 0.469624 0.454851 0.460357 0.466410 -0.936100 0.449985 -0.899572 0.473738 0.447216 0.471243 -0.910668 0.468264 -0.944695 0.454907 -0.903348 0.462936 -0.946070 0.444282 0.448477 -0.942881 0.451213 0.447906 -0.896699 0.469282 0.470589 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 8.8995 0.5317 0.5304 0.5451 0.5396 0.5336 8.9361 0.5500 8.8996 0.5263 0.5528 0.5288 8.9107 0.5317 8.9447 0.5451 8.9033 0.5371 8.9461 0.5557 0.5515 8.9429 0.5488 0.5521 8.8967 0.5307 0.5294 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 -0.8995 0.4683 0.4696 0.4549 0.4604 0.4664 -0.9361 0.4500 -0.8996 0.4737 0.4472 0.4712 -0.9107 0.4683 -0.9447 0.4549 -0.9033 0.4629 -0.9461 0.4443 0.4485 -0.9429 0.4512 0.4479 -0.8967 0.4693 0.4706 1.6841 0.7654 0.8051 0.8165 0.7727 0.7680 1.6010 0.8202 1.6949 0.8014 0.8194 0.7627 1.6386 0.8031 1.5988 0.8150 1.6741 0.8126 1.5967 0.8304 0.8283 1.5967 0.8206 0.8208 1.6846 0.7654 0.7995 1.6841 0.7654 0.8051 0.8165 0.7727 0.7680 1.6010 0.8202 1.6949 0.8014 0.8194 0.7627 1.6386 0.8031 1.5988 0.8150 1.6741 0.8126 1.5967 0.8304 0.8283 1.5967 0.8206 0.8208 1.6846 0.7654 0.7995 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7637 0.6306 0.1212 0.1302 0.1727 0.6864 0.1300 0.7730 0.7656 0.6980 0.7131 0.1478 0.1224 0.6045 0.7612 0.1412 0.1445 0.1930 0.1065 0.6620 0.6925 0.1761 0.6314 0.1168 0.6826 0.6710 0.1586 0.6899 0.7036 0.7630 0.6507 0 1 0 2 0 15 0 22 2 12 3 14 3 24 4 12 5 16 6 7 6 10 6 19 7 16 8 9 8 11 8 13 8 26 9 18 10 24 12 13 14 15 14 17 16 17 16 23 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010831116 -686.525443968461 -1.41428 -0.34945 -1.76374 -0.15417 -0.00703 -0.16120 0.90486 0.31622 1.22108 2.15123 5.46799 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:-.8434,-2.292,.4891;-1.1141,-3.2148,.5112;-.8502,-1.9824,1.4277;-1.8163,.339,-1.0415;.1476,-1.625,3.2803;.5643,-.5834,-3.5878;.9989,2.2316,-1.5626;.9283,1.4117,-2.0854;-.2544,1.1782,2.0251;.6288,1.0506,1.5785;.1141,2.3233,-1.1719;-.123,1.8808,2.6702;-.7186,-1.3204,2.9898;-.5719,-.3841,2.7312;-1.8031,-.5353,-1.4772;-1.5609,-1.1611,-.769;.6083,-.3166,-2.6647;-.308,-.4215,-2.307;1.9922,.8397,.6744;1.7445,1.3844,-.1002;1.9331,-.0823,.3405;1.7055,-1.6782,-.4435;.8539,-1.9762,-.0693;1.4525,-1.3106,-1.3086;-1.5368,1.9491,-.2555;-2.2641,2.5552,-.0851;-1.1606,1.7233,.6234; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.7094196769 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.160e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.8434,-2.292,.4891;-1.1141,-3.2148,.5112;-.8502,-1.9824,1.4277;-1.8163,.339,-1.0415;.1476,-1.625,3.2803;.5643,-.5834,-3.5878;.9989,2.2316,-1.5626;.9283,1.4117,-2.0854;-.2544,1.1782,2.0251;.6288,1.0506,1.5785;.1141,2.3233,-1.1719;-.123,1.8808,2.6702;-.7186,-1.3204,2.9898;-.5719,-.3841,2.7312;-1.8031,-.5353,-1.4772;-1.5609,-1.1611,-.769;.6083,-.3166,-2.6647;-.308,-.4215,-2.307;1.9922,.8397,.6744;1.7445,1.3844,-.1002;1.9331,-.0823,.3405;1.7055,-1.6782,-.4435;.8539,-1.9762,-.0693;1.4525,-1.3106,-1.3086;-1.5368,1.9491,-.2555;-2.2641,2.5552,-.0851;-1.1606,1.7233,.6234; 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 1929 GEPOL Volume 1035.2883 GEPOL Surface-area 805.7386 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59841787 615.70941968 -1302.30783754 -2173.66893484 871.36109729 -0.07038770 -1368.85941200 682.26099413 2.00635743 45.000082945746 45.000082945746 90.000165891491 -45.098395881884 -4.025266049170 -49.123661931055 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 -530.4017 -530.3035 -530.2724 -530.2015 -530.1450 -529.8359 -529.8354 -529.8327 -529.7734 -30.6254 -30.3488 -30.3122 -30.1199 -29.9430 -29.8256 -29.6658 -29.5743 -29.3380 -16.3530 -16.1402 -16.0903 -16.0101 -15.8841 -15.7921 -15.6133 -15.5620 -15.5539 -13.4309 -13.1256 -12.6940 -12.5513 -12.4199 -12.0589 -11.9616 -11.8645 -11.2936 -10.2461 -10.1784 -10.1184 -10.0541 -10.0178 -9.8640 -9.8040 -9.7505 -9.7058 2.8043 4.0343 4.1415 4.7739 5.3124 5.6455 6.4206 6.5438 7.5268 8.0802 8.4609 8.6316 9.0625 9.1994 9.4337 9.6532 9.8622 10.0391 22.1238 22.7137 22.7698 22.9122 23.5000 23.9111 24.2602 24.6272 24.8712 25.1302 25.1876 25.4498 25.8341 26.2166 26.5200 26.6614 27.3389 27.5472 28.1703 28.2944 28.5371 28.6155 29.5672 30.0162 30.0892 30.5040 30.5762 30.7223 31.4571 31.8494 32.2139 32.4464 32.6777 33.1236 33.3224 33.7236 33.8769 34.5600 34.8069 36.2590 37.7175 38.0085 38.5160 39.6892 40.3208 46.3051 47.6216 48.0419 48.0984 48.2079 48.2694 48.3295 48.4116 48.4427 48.5181 48.5308 48.6575 48.6597 48.6995 48.7383 48.8340 48.9254 49.0300 49.0530 49.1711 49.1882 49.3080 49.6785 50.0253 50.7448 51.0612 51.4663 52.7089 53.2488 53.4670 53.6714 53.9168 54.3325 54.9301 55.5450 56.4219 67.9537 68.4837 69.0801 69.2155 69.4553 69.8163 70.1862 70.6079 71.0603 73.7979 74.1256 74.3520 74.5001 74.8386 74.9771 75.1384 75.5700 75.8474 686.7548 688.4310 692.5213 692.5580 693.6376 695.1093 695.3714 696.1273 696.7409 -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 -0.899497 0.468263 0.469624 0.454849 0.460329 0.466399 -0.936095 0.449971 -0.899519 0.473729 0.447211 0.471224 -0.910617 0.468250 -0.944715 0.454907 -0.903324 0.462932 -0.946076 0.444280 0.448471 -0.942859 0.451209 0.447886 -0.896693 0.469281 0.470581 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 8.8995 0.5317 0.5304 0.5452 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