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:-.2681,1.3566,1.6823;.6412,1.069,1.4954;-.6007,1.6916,.8279;-3.1192,-.1008,-.2444;-1.01,-1.5403,.818;.1102,2.0876,-1.9327;-.6783,-1.6904,-1.0187;.1933,-1.2632,-1.2295;-1.2253,2.1698,-.8104;-1.754,2.9732,-.838;-.682,-2.534,-1.4814;-1.8497,1.4207,-.971;-1.1343,-1.2891,1.751;-.931,-.3292,1.7646;-2.7825,.0122,-1.1398;-2.0526,-.6443,-1.1968;.891,1.9528,-2.5135;.5229,1.7433,-3.3785;1.6554,-.5026,-1.5005;1.9495,-.2972,-.5917;1.4214,.3686,-1.8901;2.2447,.0932,1.1403;2.0188,-.6878,1.6976;3.1011,.4022,1.4517;1.3659,-2.0041,2.6126;1.606,-2.7861,2.1078;.4296,-1.827,2.3651; 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 605.2789501593 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 3.211e-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:-.2681,1.3566,1.6823;.6412,1.069,1.4954;-.6007,1.6916,.8279;-3.1192,-.1008,-.2444;-1.01,-1.5403,.818;.1102,2.0876,-1.9327;-.6783,-1.6904,-1.0187;.1933,-1.2632,-1.2295;-1.2253,2.1698,-.8104;-1.754,2.9732,-.838;-.682,-2.534,-1.4814;-1.8497,1.4207,-.971;-1.1343,-1.2891,1.751;-.931,-.3292,1.7646;-2.7825,.0122,-1.1398;-2.0526,-.6443,-1.1968;.891,1.9528,-2.5135;.5229,1.7433,-3.3785;1.6554,-.5026,-1.5005;1.9495,-.2972,-.5917;1.4214,.3686,-1.8901;2.2447,.0932,1.1403;2.0188,-.6878,1.6976;3.1011,.4022,1.4517;1.3659,-2.0041,2.6126;1.606,-2.7861,2.1078;.4296,-1.827,2.3651; 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 1947 GEPOL Volume 1045.3406 GEPOL Surface-area 834.8178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59228871 605.27895016 -1291.87123887 -2152.79247536 860.92123650 -0.07269935 -1368.86424262 682.27195392 2.00633228 44.999990503449 44.999990503449 89.999981006897 -45.100824231148 -4.022973451592 -49.123797682740 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 -530.3692 -530.2667 -530.2457 -530.1539 -530.0785 -530.0174 -529.8023 -529.7684 -529.7663 -30.5780 -30.3943 -30.2515 -30.0793 -29.9569 -29.8589 -29.6894 -29.4416 -29.3972 -16.2483 -16.1912 -16.0515 -15.9193 -15.8753 -15.8118 -15.6773 -15.6554 -15.5154 -13.3481 -13.1013 -13.0547 -12.3792 -12.2890 -12.0232 -11.8730 -11.7598 -11.2869 -10.2057 -10.1649 -10.1408 -10.0433 -10.0218 -9.9176 -9.7816 -9.7600 -9.6866 2.7733 3.9539 4.2899 4.7074 5.0458 5.3341 6.0570 6.6951 7.1894 7.9333 8.4401 8.5366 9.0553 9.2082 9.4811 9.6813 9.9679 10.0019 22.3187 22.5958 22.9250 23.1428 23.4278 23.8674 24.1334 24.2145 24.6458 24.9639 25.1642 25.5950 25.9594 26.1253 26.5675 26.6292 27.2271 27.4259 27.7778 27.9988 28.1779 28.3241 28.8694 29.5504 30.0028 30.3714 30.9905 31.3394 31.5129 31.9373 31.9622 32.4714 32.5768 33.1022 33.3311 33.6242 33.7181 34.0281 34.2148 35.4737 36.3363 36.7627 39.2656 39.4629 40.0680 46.5084 47.5352 47.9714 48.1263 48.2684 48.3068 48.3619 48.4235 48.4459 48.5394 48.5786 48.6387 48.6835 48.7054 48.7901 48.8353 48.8668 48.9548 48.9955 49.1376 49.2772 49.3137 49.4406 49.5610 50.3254 50.5906 51.3570 52.5457 52.9216 53.5290 53.7006 54.1226 54.6093 55.0188 55.3808 55.5800 67.9710 68.2114 68.6710 69.1820 69.4124 69.6546 69.9833 70.9130 71.1757 73.7410 74.1018 74.4596 74.7232 74.7721 75.0496 75.2953 75.5915 76.3627 687.7124 688.8003 689.0758 693.4764 693.9502 694.8977 695.5043 696.3317 696.5554 -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 -0.944085 0.446356 0.452330 0.457926 0.450671 0.463745 -0.905487 0.468876 -0.895986 0.471303 0.467953 0.471987 -0.945056 0.445063 -0.910635 0.468656 -0.914983 0.457447 -0.952231 0.455774 0.450837 -0.897600 0.465465 0.468309 -0.912428 0.459241 0.456553 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 8.9441 0.5536 0.5477 0.5421 0.5493 0.5363 8.9055 0.5311 8.8960 0.5287 0.5320 0.5280 8.9451 0.5549 8.9106 0.5313 8.9150 0.5426 8.9522 0.5442 0.5492 8.8976 0.5345 0.5317 8.9124 0.5408 0.5434 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 -0.9441 0.4464 0.4523 0.4579 0.4507 0.4637 -0.9055 0.4689 -0.8960 0.4713 0.4680 0.4720 -0.9451 0.4451 -0.9106 0.4687 -0.9150 0.4574 -0.9522 0.4558 0.4508 -0.8976 0.4655 0.4683 -0.9124 0.4592 0.4566 1.5910 0.8214 0.8198 0.7776 0.8195 0.8083 1.6767 0.8091 1.6951 0.7628 0.7658 0.8023 1.5957 0.8301 1.6397 0.8038 1.6253 0.7750 1.5918 0.8154 0.8244 1.6826 0.8083 0.7658 1.6300 0.7736 0.8192 1.5910 0.8214 0.8198 0.7776 0.8195 0.8083 1.6767 0.8091 1.6951 0.7628 0.7658 0.8023 1.5957 0.8301 1.6397 0.8038 1.6253 0.7750 1.5918 0.8154 0.8244 1.6826 0.8083 0.7658 1.6300 0.7736 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7066 0.6901 0.1519 0.1139 0.1294 0.7709 0.1143 0.6997 0.1393 0.6673 0.6172 0.7637 0.1413 0.1889 0.7609 0.6247 0.1743 0.6793 0.1623 0.6611 0.7761 0.1534 0.6843 0.6720 0.1307 0.6383 0.7639 0.1673 0.7746 0.6575 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010480073 -686.523421970680 -0.11847 -0.06323 -0.18170 -0.37530 0.07656 -0.29874 -1.35934 -0.21729 -1.57663 1.61494 4.10484 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:-.2692,1.3551,1.6848;.6427,1.0714,1.5021;-.5996,1.6918,.8304;-3.1277,-.0957,-.2544;-1.0104,-1.5375,.8169;.1086,2.0856,-1.9349;-.6753,-1.693,-1.0167;.1955,-1.2636,-1.2281;-1.2227,2.171,-.8069;-1.7532,2.9734,-.8367;-.6793,-2.536,-1.4801;-1.8471,1.4216,-.9717;-1.1314,-1.2893,1.7509;-.9285,-.3299,1.7628;-2.7771,.0145,-1.1449;-2.0506,-.6464,-1.1906;.8886,1.9475,-2.5137;.5176,1.742,-3.3771;1.6553,-.5029,-1.4986;1.9508,-.2966,-.5904;1.4152,.3664,-1.8854;2.243,.0969,1.1406;2.0205,-.6884,1.6937;3.1007,.4039,1.4496;1.3658,-2.0024,2.6074;1.6028,-2.7879,2.1049;.4282,-1.827,2.3637; 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 605.5771073656 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 3.202e-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:-.2692,1.3551,1.6848;.6427,1.0714,1.5021;-.5996,1.6918,.8304;-3.1277,-.0957,-.2544;-1.0104,-1.5375,.8169;.1086,2.0856,-1.9349;-.6753,-1.693,-1.0167;.1955,-1.2636,-1.2281;-1.2227,2.171,-.8069;-1.7532,2.9734,-.8367;-.6793,-2.536,-1.4801;-1.8471,1.4216,-.9717;-1.1314,-1.2893,1.7509;-.9285,-.3299,1.7628;-2.7771,.0145,-1.1449;-2.0506,-.6464,-1.1906;.8886,1.9475,-2.5137;.5176,1.742,-3.3771;1.6553,-.5029,-1.4986;1.9508,-.2966,-.5904;1.4152,.3664,-1.8854;2.243,.0969,1.1406;2.0205,-.6884,1.6937;3.1007,.4039,1.4496;1.3658,-2.0024,2.6074;1.6028,-2.7879,2.1049;.4282,-1.827,2.3637; 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 1946 GEPOL Volume 1044.8883 GEPOL Surface-area 834.3164 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59246176 605.57710737 -1292.16956912 -2153.40559532 861.23602619 -0.07267062 -1368.87524598 682.28278422 2.00631656 44.999990536335 44.999990536335 89.999981072670 -45.102038778131 -4.023222608872 -49.125261387003 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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48.4111 48.4389 48.5406 48.5824 48.6356 48.6763 48.7061 48.7839 48.8387 48.8656 48.9529 48.9947 49.1354 49.2789 49.3102 49.4362 49.5520 50.3294 50.6021 51.3691 52.5563 52.9234 53.5223 53.7011 54.1188 54.6146 55.0053 55.3740 55.6013 68.0107 68.2287 68.7066 69.2099 69.4323 69.6784 70.0109 70.9478 71.2177 73.7323 74.0888 74.5131 74.7513 74.8000 75.0792 75.3025 75.6361 76.4047 687.7302 688.8120 689.0896 693.4956 693.9722 694.9145 695.5219 696.3656 696.5819 -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 -0.944249 0.446474 0.452392 0.458177 0.450718 0.463738 -0.905717 0.468952 -0.896067 0.471149 0.467936 0.472040 -0.945297 0.445073 -0.910599 0.468779 -0.914890 0.457442 -0.952402 0.455769 0.451063 -0.897574 0.465606 0.468255 -0.912653 0.459179 0.456706 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 8.9442 0.5535 0.5476 0.5418 0.5493 0.5363 8.9057 0.5310 8.8961 0.5289 0.5321 0.5280 8.9453 0.5549 8.9106 0.5312 8.9149 0.5426 8.9524 0.5442 0.5489 8.8976 0.5344 0.5317 8.9127 0.5408 0.5433 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 -0.9442 0.4465 0.4524 0.4582 0.4507 0.4637 -0.9057 0.4690 -0.8961 0.4711 0.4679 0.4720 -0.9453 0.4451 -0.9106 0.4688 -0.9149 0.4574 -0.9524 0.4558 0.4511 -0.8976 0.4656 0.4683 -0.9127 0.4592 0.4567 1.5909 0.8213 0.8197 0.7772 0.8195 0.8084 1.6763 0.8090 1.6951 0.7629 0.7658 0.8021 1.5955 0.8302 1.6398 0.8037 1.6254 0.7749 1.5916 0.8154 0.8243 1.6830 0.8082 0.7658 1.6298 0.7737 0.8191 1.5909 0.8213 0.8197 0.7772 0.8195 0.8084 1.6763 0.8090 1.6951 0.7629 0.7658 0.8021 1.5955 0.8302 1.6398 0.8037 1.6254 0.7749 1.5916 0.8154 0.8243 1.6830 0.8082 0.7658 1.6298 0.7737 0.8191 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7063 0.6898 0.1523 0.1141 0.1296 0.7710 0.1144 0.6996 0.1394 0.6674 0.6167 0.7636 0.1412 0.1892 0.7611 0.6244 0.1745 0.6790 0.1629 0.6610 0.7762 0.1535 0.6842 0.6718 0.1310 0.6379 0.7639 0.1675 0.7747 0.6568 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010486232 -686.523520677091 -0.13931 -0.06331 -0.20262 -0.37264 0.07684 -0.29580 -1.35730 -0.21902 -1.57632 1.61658 4.10902 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:-.2676,1.3551,1.6906;.6442,1.0708,1.5063;-.6013,1.6917,.8375;-3.13,-.0928,-.2663;-1.0046,-1.5337,.8159;.1073,2.0818,-1.9358;-.6738,-1.6949,-1.0142;.2001,-1.2685,-1.2216;-1.2201,2.1716,-.8009;-1.7522,2.9731,-.8326;-.679,-2.5396,-1.4743;-1.8455,1.4225,-.9694;-1.1296,-1.2881,1.75;-.9237,-.3294,1.7616;-2.7727,.0187,-1.1539;-2.0421,-.6377,-1.1948;.884,1.9395,-2.5161;.5055,1.7335,-3.3753;1.6533,-.5047,-1.4938;1.9503,-.2955,-.5863;1.4111,.3626,-1.8811;2.2413,.1005,1.1405;2.0177,-.6825,1.6972;3.0998,.407,1.4475;1.364,-2.0025,2.5988;1.5998,-2.7883,2.095;.4267,-1.8255,2.3531; 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 605.9815327971 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 3.186e-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 0.011 sec Total time needed 0.022 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:-.2676,1.3551,1.6906;.6442,1.0708,1.5063;-.6013,1.6917,.8375;-3.13,-.0928,-.2663;-1.0046,-1.5337,.8159;.1073,2.0818,-1.9358;-.6738,-1.6949,-1.0142;.2001,-1.2685,-1.2216;-1.2201,2.1716,-.8009;-1.7522,2.9731,-.8326;-.679,-2.5396,-1.4743;-1.8455,1.4225,-.9694;-1.1296,-1.2881,1.75;-.9237,-.3294,1.7616;-2.7727,.0187,-1.1539;-2.0421,-.6377,-1.1948;.884,1.9395,-2.5161;.5055,1.7335,-3.3753;1.6533,-.5047,-1.4938;1.9503,-.2955,-.5863;1.4111,.3626,-1.8811;2.2413,.1005,1.1405;2.0177,-.6825,1.6972;3.0998,.407,1.4475;1.364,-2.0025,2.5988;1.5998,-2.7883,2.095;.4267,-1.8255,2.3531; 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 1946 GEPOL Volume 1044.3577 GEPOL Surface-area 833.4909 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59262507 605.98153280 -1292.57415787 -2154.19645425 861.62229638 -0.07281154 -1368.87873173 682.28610666 2.00631190 44.999993494136 44.999993494136 89.999986988271 -45.102559275166 -4.023483422976 -49.126042698142 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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48.4022 48.4349 48.5448 48.5835 48.6333 48.6707 48.7067 48.7836 48.8362 48.8675 48.9534 48.9957 49.1319 49.2835 49.3109 49.4360 49.5554 50.3200 50.6014 51.3709 52.5570 52.9238 53.5144 53.6951 54.1126 54.5913 54.9951 55.3726 55.6223 68.0197 68.2807 68.7268 69.2457 69.4675 69.7169 70.0373 70.9748 71.2695 73.7795 74.1097 74.5162 74.7735 74.8297 75.1275 75.3060 75.6930 76.4237 687.7480 688.8303 689.1104 693.5353 694.0071 694.9466 695.5433 696.4156 696.6190 -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 -0.944479 0.446623 0.452439 0.458440 0.450739 0.463557 -0.905979 0.469200 -0.896199 0.470894 0.467908 0.471946 -0.945306 0.444977 -0.910425 0.468805 -0.914542 0.457397 -0.952525 0.455967 0.451217 -0.897618 0.465831 0.468354 -0.913002 0.458992 0.456789 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 8.9445 0.5534 0.5476 0.5416 0.5493 0.5364 8.9060 0.5308 8.8962 0.5291 0.5321 0.5281 8.9453 0.5550 8.9104 0.5312 8.9145 0.5426 8.9525 0.5440 0.5488 8.8976 0.5342 0.5316 8.9130 0.5410 0.5432 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 -0.9445 0.4466 0.4524 0.4584 0.4507 0.4636 -0.9060 0.4692 -0.8962 0.4709 0.4679 0.4719 -0.9453 0.4450 -0.9104 0.4688 -0.9145 0.4574 -0.9525 0.4560 0.4512 -0.8976 0.4658 0.4684 -0.9130 0.4590 0.4568 1.5908 0.8213 0.8198 0.7768 0.8196 0.8086 1.6761 0.8086 1.6949 0.7631 0.7659 0.8020 1.5959 0.8303 1.6402 0.8038 1.6259 0.7749 1.5917 0.8153 0.8242 1.6834 0.8079 0.7658 1.6294 0.7739 0.8190 1.5908 0.8213 0.8198 0.7768 0.8196 0.8086 1.6761 0.8086 1.6949 0.7631 0.7659 0.8020 1.5959 0.8303 1.6402 0.8038 1.6259 0.7749 1.5917 0.8153 0.8242 1.6834 0.8079 0.7658 1.6294 0.7739 0.8190 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7056 0.6896 0.1529 0.1146 0.1297 0.7709 0.1153 0.6989 0.1393 0.6679 0.6155 0.7636 0.1413 0.1900 0.7613 0.6238 0.1751 0.6787 0.1643 0.6609 0.7764 0.1536 0.6835 0.6716 0.1316 0.6371 0.7638 0.1680 0.7749 0.6554 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010502015 -686.523551933599 -0.14427 -0.06210 -0.20636 -0.36694 0.07681 -0.29013 -1.35317 -0.22156 -1.57473 1.61447 4.10367 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:-.2678,1.3546,1.6944;.645,1.072,1.5123;-.5998,1.6926,.8412;-3.1328,-.0889,-.2761;-1.0042,-1.5319,.8147;.1066,2.0794,-1.9353;-.672,-1.696,-1.0108;.2008,-1.2676,-1.2201;-1.2185,2.1728,-.7962;-1.7521,2.9733,-.8289;-.677,-2.5412,-1.4699;-1.8429,1.4233,-.9679;-1.1268,-1.2881,1.7499;-.9231,-.3287,1.7615;-2.7675,.0221,-1.1606;-2.0403,-.6384,-1.1973;.8808,1.9339,-2.5182;.4974,1.7264,-3.3751;1.653,-.507,-1.4894;1.9489,-.2944,-.5821;1.4102,.3589,-1.8799;2.239,.1054,1.1421;2.0179,-.6835,1.6922;3.0989,.4091,1.4481;1.3648,-2.002,2.5923;1.5978,-2.788,2.0877;.4266,-1.8237,2.349; 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 606.2616881820 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 3.177e-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 0.021 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:-.2678,1.3546,1.6944;.645,1.072,1.5123;-.5998,1.6926,.8412;-3.1328,-.0889,-.2761;-1.0042,-1.5319,.8147;.1066,2.0794,-1.9353;-.672,-1.696,-1.0108;.2008,-1.2676,-1.2201;-1.2185,2.1728,-.7962;-1.7521,2.9733,-.8289;-.677,-2.5412,-1.4699;-1.8429,1.4233,-.9679;-1.1268,-1.2881,1.7499;-.9231,-.3287,1.7615;-2.7675,.0221,-1.1606;-2.0403,-.6384,-1.1973;.8808,1.9339,-2.5182;.4974,1.7264,-3.3751;1.653,-.507,-1.4894;1.9489,-.2944,-.5821;1.4102,.3589,-1.8799;2.239,.1054,1.1421;2.0179,-.6835,1.6922;3.0989,.4091,1.4481;1.3648,-2.002,2.5923;1.5978,-2.788,2.0877;.4266,-1.8237,2.349; 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 1943 GEPOL Volume 1044.0165 GEPOL Surface-area 833.0748 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59275305 606.26168818 -1292.85444123 -2154.76343799 861.90899676 -0.07281777 -1368.87787692 682.28512387 2.00631353 44.999991671295 44.999991671295 89.999983342590 -45.102481142459 -4.023654938314 -49.126136080773 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 -530.3665 -530.2703 -530.2314 -530.1705 -530.0715 -530.0159 -529.7991 -529.7653 -529.7595 -30.5804 -30.3965 -30.2423 -30.1020 -29.9659 -29.8570 -29.6875 -29.4488 -29.3897 -16.2382 -16.1861 -16.0553 -15.9250 -15.8687 -15.8014 -15.6770 -15.6548 -15.5087 -13.3496 -13.1163 -13.0698 -12.3837 -12.3057 -12.0345 -11.8856 -11.7568 -11.2873 -10.2003 -10.1576 -10.1383 -10.0484 -10.0139 -9.9260 -9.7801 -9.7597 -9.6822 2.7840 3.9585 4.3053 4.7222 5.0502 5.3370 6.0683 6.7215 7.2196 7.9427 8.4686 8.5661 9.0799 9.2618 9.5218 9.7055 10.0029 10.0362 22.3132 22.5566 22.8909 23.1691 23.4098 23.8396 24.1215 24.2120 24.6277 24.9827 25.1535 25.5881 25.9364 26.1242 26.5759 26.6620 27.2153 27.4133 27.7883 28.0327 28.2172 28.3338 28.9078 29.5510 30.0369 30.4228 31.0261 31.3890 31.5754 31.9883 32.0031 32.4535 32.6046 33.1035 33.3264 33.5980 33.7518 34.0616 34.2474 35.4920 36.3590 36.7868 39.2676 39.4795 40.0963 46.5405 47.5550 47.9793 48.1158 48.2686 48.3114 48.3585 48.3984 48.4320 48.5431 48.5847 48.6321 48.6710 48.7072 48.7828 48.8378 48.8686 48.9507 48.9972 49.1352 49.2870 49.3139 49.4353 49.5542 50.3191 50.6007 51.3696 52.5565 52.9202 53.5051 53.6898 54.1106 54.5848 54.9863 55.3723 55.6253 68.0237 68.3102 68.7260 69.2476 69.4732 69.7348 70.0575 71.0052 71.2746 73.7871 74.0963 74.5470 74.7749 74.8552 75.1346 75.3378 75.6859 76.4673 687.7600 688.8362 689.1185 693.5563 694.0223 694.9580 695.5631 696.4408 696.6409 -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 -0.944765 0.446780 0.452506 0.458696 0.450891 0.463457 -0.906179 0.469331 -0.896447 0.470762 0.467913 0.471986 -0.945602 0.445001 -0.910242 0.468844 -0.914329 0.457361 -0.952518 0.456022 0.451319 -0.897633 0.465979 0.468442 -0.913347 0.458860 0.456912 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 8.9448 0.5532 0.5475 0.5413 0.5491 0.5365 8.9062 0.5307 8.8964 0.5292 0.5321 0.5280 8.9456 0.5550 8.9102 0.5312 8.9143 0.5426 8.9525 0.5440 0.5487 8.8976 0.5340 0.5316 8.9133 0.5411 0.5431 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 -0.9448 0.4468 0.4525 0.4587 0.4509 0.4635 -0.9062 0.4693 -0.8964 0.4708 0.4679 0.4720 -0.9456 0.4450 -0.9102 0.4688 -0.9143 0.4574 -0.9525 0.4560 0.4513 -0.8976 0.4660 0.4684 -0.9133 0.4589 0.4569 1.5906 0.8212 0.8197 0.7765 0.8195 0.8087 1.6760 0.8085 1.6946 0.7632 0.7659 0.8019 1.5958 0.8303 1.6405 0.8037 1.6262 0.7750 1.5919 0.8153 0.8241 1.6838 0.8078 0.7657 1.6291 0.7740 0.8190 1.5906 0.8212 0.8197 0.7765 0.8195 0.8087 1.6760 0.8085 1.6946 0.7632 0.7659 0.8019 1.5958 0.8303 1.6405 0.8037 1.6262 0.7750 1.5919 0.8153 0.8241 1.6838 0.8078 0.7657 1.6291 0.7740 0.8190 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7051 0.6895 0.1533 0.1151 0.1298 0.7708 0.1160 0.6982 0.1392 0.6681 0.6146 0.7635 0.1412 0.1906 0.7615 0.6233 0.1755 0.6784 0.1653 0.6609 0.7765 0.1536 0.6830 0.6715 0.1321 0.6365 0.7637 0.1685 0.7750 0.6544 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010510729 -686.523580809486 -0.15949 -0.06216 -0.22165 -0.36853 0.07715 -0.29138 -1.35933 -0.22423 -1.58356 1.62533 4.13126 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:-.2672,1.3539,1.7036;.6469,1.0753,1.5217;-.5984,1.6945,.851;-3.1419,-.0826,-.3009;-1.0043,-1.5278,.8104;.106,2.0764,-1.9315;-.6691,-1.6958,-1.0045;.207,-1.2718,-1.2119;-1.2147,2.1761,-.7848;-1.7506,2.9749,-.8197;-.6756,-2.544,-1.4584;-1.8351,1.4254,-.9662;-1.123,-1.2879,1.748;-.921,-.3274,1.7649;-2.7561,.0298,-1.1768;-2.0353,-.6384,-1.2023;.8726,1.9213,-2.5236;.4775,1.7095,-3.3754;1.6535,-.5122,-1.4814;1.9481,-.2943,-.5746;1.4059,.3513,-1.8766;2.2355,.1136,1.1444;2.0168,-.6794,1.69;3.0973,.4152,1.4477;1.366,-2.0022,2.577;1.5967,-2.7859,2.0688;.4255,-1.8231,2.3389; 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 606.8040623244 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 3.157e-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 0.020 sec Total time needed 0.030 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:-.2672,1.3539,1.7036;.6469,1.0753,1.5217;-.5984,1.6945,.851;-3.1419,-.0826,-.3009;-1.0043,-1.5278,.8104;.106,2.0764,-1.9315;-.6691,-1.6958,-1.0045;.207,-1.2718,-1.2119;-1.2147,2.1761,-.7848;-1.7506,2.9749,-.8197;-.6756,-2.544,-1.4584;-1.8351,1.4254,-.9662;-1.123,-1.2879,1.748;-.921,-.3274,1.7649;-2.7561,.0298,-1.1768;-2.0353,-.6384,-1.2023;.8726,1.9213,-2.5236;.4775,1.7095,-3.3754;1.6535,-.5122,-1.4814;1.9481,-.2943,-.5746;1.4059,.3513,-1.8766;2.2355,.1136,1.1444;2.0168,-.6794,1.69;3.0973,.4152,1.4477;1.366,-2.0022,2.577;1.5967,-2.7859,2.0688;.4255,-1.8231,2.3389; 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 1943 GEPOL Volume 1043.5027 GEPOL Surface-area 832.4310 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59299634 606.80406232 -1293.39705866 -2155.87015211 862.47309345 -0.07277138 -1368.87367711 682.28068077 2.00632044 44.999992709357 44.999992709357 89.999985418714 -45.101961649721 -4.023965615200 -49.125927264920 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 -530.3617 -530.2720 -530.2319 -530.1763 -530.0642 -530.0264 -529.7958 -529.7713 -529.7545 -30.5803 -30.3976 -30.2409 -30.0960 -29.9620 -29.8523 -29.6802 -29.4425 -29.3777 -16.2413 -16.1884 -16.0576 -15.9281 -15.8571 -15.8017 -15.6753 -15.6516 -15.5092 -13.3506 -13.1224 -13.0728 -12.3827 -12.3033 -12.0305 -11.8842 -11.7545 -11.2814 -10.1975 -10.1563 -10.1360 -10.0474 -10.0092 -9.9268 -9.7772 -9.7557 -9.6747 2.7892 3.9607 4.3080 4.7244 5.0577 5.3329 6.0693 6.7226 7.2376 7.9517 8.4738 8.5740 9.0894 9.2819 9.5320 9.7281 10.0225 10.0380 22.2991 22.5501 22.8833 23.1676 23.3998 23.8254 24.1113 24.2081 24.6191 24.9784 25.1490 25.5814 25.9166 26.1084 26.5713 26.6613 27.2043 27.4087 27.7852 28.0323 28.2374 28.3404 28.9090 29.5431 30.0612 30.4581 31.0324 31.4026 31.6044 31.9821 32.0318 32.4515 32.5889 33.1012 33.3302 33.5658 33.7624 34.0701 34.2683 35.5058 36.3772 36.7996 39.2730 39.4780 40.1025 46.5668 47.5586 47.9939 48.1168 48.2686 48.3158 48.3632 48.3950 48.4350 48.5399 48.5851 48.6347 48.6752 48.7070 48.7786 48.8400 48.8706 48.9505 48.9976 49.1322 49.2947 49.3135 49.4363 49.5539 50.3240 50.6057 51.3648 52.5537 52.9142 53.4859 53.6718 54.1023 54.5645 54.9694 55.3586 55.6307 68.0371 68.3555 68.6999 69.2480 69.5024 69.7622 70.0886 71.0547 71.2846 73.8195 74.0809 74.5761 74.7597 74.8996 75.1568 75.4030 75.6871 76.5695 687.7893 688.8400 689.1300 693.5773 694.0519 694.9830 695.5939 696.4765 696.6796 -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 -0.945129 0.446991 0.452584 0.459104 0.451327 0.463388 -0.906475 0.469707 -0.896745 0.470582 0.467960 0.472133 -0.946568 0.445057 -0.910139 0.469061 -0.914233 0.457438 -0.952739 0.456282 0.451444 -0.897838 0.466371 0.468542 -0.913893 0.458688 0.457100 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 8.9451 0.5530 0.5474 0.5409 0.5487 0.5366 8.9065 0.5303 8.8967 0.5294 0.5320 0.5279 8.9466 0.5549 8.9101 0.5309 8.9142 0.5426 8.9527 0.5437 0.5486 8.8978 0.5336 0.5315 8.9139 0.5413 0.5429 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 -0.9451 0.4470 0.4526 0.4591 0.4513 0.4634 -0.9065 0.4697 -0.8967 0.4706 0.4680 0.4721 -0.9466 0.4451 -0.9101 0.4691 -0.9142 0.4574 -0.9527 0.4563 0.4514 -0.8978 0.4664 0.4685 -0.9139 0.4587 0.4571 1.5906 0.8212 0.8196 0.7759 0.8194 0.8087 1.6760 0.8081 1.6943 0.7634 0.7659 0.8017 1.5951 0.8303 1.6409 0.8035 1.6264 0.7749 1.5919 0.8152 0.8239 1.6841 0.8074 0.7656 1.6286 0.7741 0.8189 1.5906 0.8212 0.8196 0.7759 0.8194 0.8087 1.6760 0.8081 1.6943 0.7634 0.7659 0.8017 1.5951 0.8303 1.6409 0.8035 1.6264 0.7749 1.5919 0.8152 0.8239 1.6841 0.8074 0.7656 1.6286 0.7741 0.8189 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7044 0.6892 0.1539 0.1158 0.1300 0.7708 0.1175 0.6963 0.1393 0.6680 0.6128 0.7635 0.1412 0.1920 0.7616 0.6223 0.1762 0.6777 0.1672 0.6605 0.7764 0.1537 0.6818 0.6711 0.1331 0.6350 0.7636 0.1695 0.7750 0.6525 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010526646 -686.523628124183 -0.19126 -0.06277 -0.25403 -0.37049 0.07851 -0.29198 -1.35493 -0.22978 -1.58470 1.63128 4.14638 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:-.2689,1.3546,1.7227;.6473,1.0809,1.5428;-.597,1.6983,.87;-3.16,-.0748,-.3509;-1.0026,-1.522,.8058;.1025,2.0678,-1.9261;-.6657,-1.6969,-.9898;.2124,-1.2751,-1.1993;-1.2053,2.1819,-.7646;-1.7431,2.9792,-.8031;-.672,-2.5503,-1.434;-1.8206,1.4296,-.9595;-1.1175,-1.2858,1.7459;-.9183,-.3242,1.7693;-2.736,.0428,-1.2097;-2.0197,-.6315,-1.2128;.855,1.8962,-2.5335;.44,1.674,-3.3741;1.6539,-.5206,-1.466;1.9461,-.2888,-.5611;1.4005,.3364,-1.8738;2.229,.131,1.1511;2.0156,-.6752,1.6814;3.0963,.4234,1.4484;1.369,-2.0039,2.5492;1.5962,-2.7821,2.0314;.4261,-1.8205,2.3182; 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 607.7225142240 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 0.009 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 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2689,1.3546,1.7227;.6473,1.0809,1.5428;-.597,1.6983,.87;-3.16,-.0748,-.3509;-1.0026,-1.522,.8058;.1025,2.0678,-1.9261;-.6657,-1.6969,-.9898;.2124,-1.2751,-1.1993;-1.2053,2.1819,-.7646;-1.7431,2.9792,-.8031;-.672,-2.5503,-1.434;-1.8206,1.4296,-.9595;-1.1175,-1.2858,1.7459;-.9183,-.3242,1.7693;-2.736,.0428,-1.2097;-2.0197,-.6315,-1.2128;.855,1.8962,-2.5335;.44,1.674,-3.3741;1.6539,-.5206,-1.466;1.9461,-.2888,-.5611;1.4005,.3364,-1.8738;2.229,.131,1.1511;2.0156,-.6752,1.6814;3.0963,.4234,1.4484;1.369,-2.0039,2.5492;1.5962,-2.7821,2.0314;.4261,-1.8205,2.3182; 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 1042.6086 GEPOL Surface-area 831.2623 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59335539 607.72251422 -1294.31586962 -2157.72245958 863.40658997 -0.07297352 -1368.86578008 682.27242469 2.00633315 44.999992295897 44.999992295897 89.999984591793 -45.101099229972 -4.024463566606 -49.125562796579 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 -530.3585 -530.2758 -530.2371 -530.1880 -530.0567 -530.0309 -529.7801 -529.7769 -529.7488 -30.5802 -30.3978 -30.2409 -30.0876 -29.9549 -29.8449 -29.6686 -29.4342 -29.3583 -16.2466 -16.1952 -16.0649 -15.9237 -15.8438 -15.8016 -15.6724 -15.6430 -15.5126 -13.3515 -13.1323 -13.0719 -12.3805 -12.2999 -12.0277 -11.8878 -11.7461 -11.2762 -10.1936 -10.1520 -10.1324 -10.0487 -10.0010 -9.9260 -9.7744 -9.7475 -9.6628 2.7960 3.9611 4.3172 4.7301 5.0687 5.3234 6.0710 6.7262 7.2711 7.9646 8.4864 8.5944 9.1068 9.3208 9.5568 9.7537 10.0422 10.0473 22.2836 22.5349 22.8655 23.1743 23.3867 23.8019 24.0967 24.2073 24.6130 24.9776 25.1482 25.5675 25.8878 26.0923 26.5590 26.6734 27.1878 27.3983 27.7768 28.0405 28.2826 28.3514 28.9104 29.5204 30.1091 30.5080 31.0499 31.4148 31.6687 31.9660 32.0838 32.4438 32.5672 33.0949 33.3298 33.5224 33.7888 34.0804 34.2961 35.5348 36.4041 36.8396 39.2906 39.5019 40.1260 46.6098 47.5784 48.0161 48.1200 48.2660 48.3252 48.3686 48.3902 48.4448 48.5333 48.5824 48.6382 48.6793 48.7083 48.7726 48.8407 48.8766 48.9400 49.0019 49.1363 49.3063 49.3230 49.4384 49.5619 50.3164 50.6129 51.3524 52.5335 52.9022 53.4501 53.6504 54.0854 54.5239 54.9406 55.3574 55.6311 68.0640 68.4375 68.6821 69.2621 69.5358 69.8102 70.1413 71.1325 71.2970 73.8589 74.0871 74.6074 74.7868 74.9747 75.2383 75.4864 75.6697 76.6674 687.8361 688.8523 689.1438 693.6247 694.1151 695.0434 695.6504 696.5357 696.7497 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 -0.945723 0.447304 0.452752 0.459645 0.452090 0.463179 -0.906592 0.470270 -0.897094 0.470476 0.468186 0.472278 -0.948119 0.444982 -0.910181 0.469393 -0.914094 0.457491 -0.952864 0.456411 0.451681 -0.898072 0.466833 0.468644 -0.914647 0.458528 0.457244 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 8.9457 0.5527 0.5472 0.5404 0.5479 0.5368 8.9066 0.5297 8.8971 0.5295 0.5318 0.5277 8.9481 0.5550 8.9102 0.5306 8.9141 0.5425 8.9529 0.5436 0.5483 8.8981 0.5332 0.5314 8.9146 0.5415 0.5428 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 -0.9457 0.4473 0.4528 0.4596 0.4521 0.4632 -0.9066 0.4703 -0.8971 0.4705 0.4682 0.4723 -0.9481 0.4450 -0.9102 0.4694 -0.9141 0.4575 -0.9529 0.4564 0.4517 -0.8981 0.4668 0.4686 -0.9146 0.4585 0.4572 1.5904 0.8210 0.8194 0.7750 0.8191 0.8090 1.6768 0.8073 1.6941 0.7635 0.7657 0.8016 1.5938 0.8304 1.6410 0.8031 1.6266 0.7749 1.5922 0.8152 0.8236 1.6847 0.8068 0.7656 1.6278 0.7743 0.8190 1.5904 0.8210 0.8194 0.7750 0.8191 0.8090 1.6768 0.8073 1.6941 0.7635 0.7657 0.8016 1.5938 0.8304 1.6410 0.8031 1.6266 0.7749 1.5922 0.8152 0.8236 1.6847 0.8068 0.7656 1.6278 0.7743 0.8190 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7034 0.6888 0.1549 0.1168 0.1304 0.7709 0.1203 0.6931 0.1398 0.6678 0.6102 0.7632 0.1415 0.1938 0.7617 0.6210 0.1772 0.6768 0.1700 0.6597 0.7762 0.1538 0.6804 0.6706 0.1345 0.6329 0.7634 0.1710 0.7751 0.6496 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010557115 -686.523671152114 -0.23121 -0.06377 -0.29498 -0.37738 0.07912 -0.29826 -1.36360 -0.24027 -1.60387 1.65782 4.21385 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:-.2695,1.3557,1.7196;.6459,1.08,1.5392;-.5979,1.6978,.8663;-3.1532,-.0776,-.3397;-1.0038,-1.5236,.8077;.0997,2.0663,-1.9293;-.6679,-1.696,-.9929;.2097,-1.2738,-1.202;-1.2066,2.1803,-.7692;-1.7422,2.9792,-.8064;-.6734,-2.5485,-1.4386;-1.8238,1.4293,-.9608;-1.1198,-1.2857,1.7469;-.9201,-.3246,1.7688;-2.7414,.0392,-1.2027;-2.0232,-.6323,-1.2128;.8574,1.9019,-2.5305;.4514,1.6809,-3.3747;1.6539,-.518,-1.4705;1.9467,-.2911,-.565;1.4032,.3411,-1.8741;2.2311,.1271,1.1498;2.0156,-.6751,1.6842;3.097,.4215,1.4488;1.3691,-2.0045,2.5551;1.5982,-2.7826,2.0378;.427,-1.8222,2.3227; 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 607.4718757140 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 3.144e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2695,1.3557,1.7196;.6459,1.08,1.5392;-.5979,1.6978,.8663;-3.1532,-.0776,-.3397;-1.0038,-1.5236,.8077;.0997,2.0663,-1.9293;-.6679,-1.696,-.9929;.2097,-1.2738,-1.202;-1.2066,2.1803,-.7692;-1.7422,2.9792,-.8064;-.6734,-2.5485,-1.4386;-1.8238,1.4293,-.9608;-1.1198,-1.2857,1.7469;-.9201,-.3246,1.7688;-2.7414,.0392,-1.2027;-2.0232,-.6323,-1.2128;.8574,1.9019,-2.5305;.4514,1.6809,-3.3747;1.6539,-.518,-1.4705;1.9467,-.2911,-.565;1.4032,.3411,-1.8741;2.2311,.1271,1.1498;2.0156,-.6751,1.6842;3.097,.4215,1.4488;1.3691,-2.0045,2.5551;1.5982,-2.7826,2.0378;.427,-1.8222,2.3227; 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 1942 GEPOL Volume 1042.8576 GEPOL Surface-area 831.6181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59325025 607.47187571 -1294.06512597 -2157.20579638 863.14067041 -0.07296153 -1368.87467103 682.28142078 2.00631972 44.999992725772 44.999992725772 89.999985451543 -45.102267502249 -4.024367232919 -49.126634735167 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 -530.3622 -530.2719 -530.2387 -530.1754 -530.0611 -530.0243 -529.7800 -529.7729 -529.7516 -30.5847 -30.3994 -30.2452 -30.0951 -29.9585 -29.8506 -29.6753 -29.4397 -29.3646 -16.2479 -16.1983 -16.0655 -15.9301 -15.8579 -15.8039 -15.6752 -15.6468 -15.5145 -13.3531 -13.1280 -13.0696 -12.3814 -12.3005 -12.0284 -11.8880 -11.7483 -11.2791 -10.1958 -10.1543 -10.1335 -10.0504 -10.0040 -9.9273 -9.7750 -9.7500 -9.6660 2.7946 3.9618 4.3187 4.7312 5.0662 5.3320 6.0705 6.7264 7.2613 7.9657 8.4892 8.5925 9.1027 9.3141 9.5495 9.7450 10.0339 10.0476 22.2926 22.5434 22.8757 23.1724 23.3940 23.8095 24.1050 24.2055 24.6188 24.9794 25.1513 25.5750 25.9001 26.1039 26.5634 26.6739 27.1909 27.4011 27.7808 28.0365 28.2720 28.3441 28.9051 29.5203 30.1034 30.4900 31.0418 31.4053 31.6583 31.9731 32.0763 32.4548 32.5743 33.0969 33.3316 33.5426 33.7818 34.0775 34.2814 35.5252 36.4032 36.8309 39.2884 39.5047 40.1235 46.5988 47.5800 48.0063 48.1165 48.2663 48.3233 48.3671 48.3903 48.4431 48.5330 48.5790 48.6393 48.6774 48.7037 48.7716 48.8374 48.8744 48.9397 49.0003 49.1327 49.3012 49.3208 49.4363 49.5614 50.3173 50.6085 51.3572 52.5362 52.9056 53.4633 53.6581 54.0906 54.5324 54.9481 55.3616 55.6284 68.0831 68.4224 68.7153 69.2689 69.5301 69.7922 70.1238 71.1048 71.2967 73.8552 74.1176 74.6260 74.7961 74.9545 75.2205 75.4473 75.6780 76.6205 687.8262 688.8521 689.1419 693.6181 694.1031 695.0351 695.6358 696.5126 696.7245 -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 -0.945475 0.447150 0.452732 0.459435 0.451948 0.463349 -0.906420 0.470106 -0.896901 0.470629 0.468217 0.472293 -0.947814 0.444936 -0.910227 0.469230 -0.914321 0.457383 -0.952806 0.456291 0.451668 -0.898082 0.466689 0.468590 -0.914405 0.458620 0.457186 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 8.9455 0.5528 0.5473 0.5406 0.5481 0.5367 8.9064 0.5299 8.8969 0.5294 0.5318 0.5277 8.9478 0.5551 8.9102 0.5308 8.9143 0.5426 8.9528 0.5437 0.5483 8.8981 0.5333 0.5314 8.9144 0.5414 0.5428 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 -0.9455 0.4472 0.4527 0.4594 0.4519 0.4633 -0.9064 0.4701 -0.8969 0.4706 0.4682 0.4723 -0.9478 0.4449 -0.9102 0.4692 -0.9143 0.4574 -0.9528 0.4563 0.4517 -0.8981 0.4667 0.4686 -0.9144 0.4586 0.4572 1.5906 0.8211 0.8194 0.7753 0.8192 0.8089 1.6770 0.8076 1.6943 0.7634 0.7657 0.8016 1.5940 0.8305 1.6408 0.8033 1.6262 0.7750 1.5921 0.8153 0.8236 1.6844 0.8070 0.7656 1.6281 0.7742 0.8191 1.5906 0.8211 0.8194 0.7753 0.8192 0.8089 1.6770 0.8076 1.6943 0.7634 0.7657 0.8016 1.5940 0.8305 1.6408 0.8033 1.6262 0.7750 1.5921 0.8153 0.8236 1.6844 0.8070 0.7656 1.6281 0.7742 0.8191 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7039 0.6889 0.1546 0.1164 0.1302 0.7709 0.1197 0.6938 0.1400 0.6675 0.6110 0.7632 0.1416 0.1932 0.7616 0.6214 0.1768 0.6772 0.1692 0.6600 0.7763 0.1538 0.6809 0.6708 0.1341 0.6335 0.7635 0.1706 0.7750 0.6505 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010548497 -686.523679937281 -0.21291 -0.06379 -0.27670 -0.37902 0.07927 -0.29976 -1.36433 -0.23711 -1.60145 1.65259 4.20055 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:-.2695,1.3557,1.7196;.6459,1.08,1.5392;-.5979,1.6978,.8663;-3.1532,-.0776,-.3397;-1.0038,-1.5236,.8077;.0997,2.0663,-1.9293;-.6679,-1.696,-.9929;.2097,-1.2738,-1.202;-1.2066,2.1803,-.7692;-1.7422,2.9792,-.8064;-.6734,-2.5485,-1.4386;-1.8238,1.4293,-.9608;-1.1198,-1.2857,1.7469;-.9201,-.3246,1.7688;-2.7414,.0392,-1.2027;-2.0232,-.6323,-1.2128;.8574,1.9019,-2.5305;.4514,1.6809,-3.3747;1.6539,-.518,-1.4705;1.9467,-.2911,-.565;1.4032,.3411,-1.8741;2.2311,.1271,1.1498;2.0156,-.6751,1.6842;3.097,.4215,1.4488;1.3691,-2.0045,2.5551;1.5982,-2.7826,2.0378;.427,-1.8222,2.3227; 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 607.4718757140 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 3.144e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.2695,1.3557,1.7196;.6459,1.08,1.5392;-.5979,1.6978,.8663;-3.1532,-.0776,-.3397;-1.0038,-1.5236,.8077;.0997,2.0663,-1.9293;-.6679,-1.696,-.9929;.2097,-1.2738,-1.202;-1.2066,2.1803,-.7692;-1.7422,2.9792,-.8064;-.6734,-2.5485,-1.4386;-1.8238,1.4293,-.9608;-1.1198,-1.2857,1.7469;-.9201,-.3246,1.7688;-2.7414,.0392,-1.2027;-2.0232,-.6323,-1.2128;.8574,1.9019,-2.5305;.4514,1.6809,-3.3747;1.6539,-.518,-1.4705;1.9467,-.2911,-.565;1.4032,.3411,-1.8741;2.2311,.1271,1.1498;2.0156,-.6751,1.6842;3.097,.4215,1.4488;1.3691,-2.0045,2.5551;1.5982,-2.7826,2.0378;.427,-1.8222,2.3227; 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 1942 GEPOL Volume 1042.8576 GEPOL Surface-area 831.6181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59321903 607.47187571 -1294.06509475 -2157.20394552 863.13885078 -0.07296193 -1368.87243045 682.27921142 2.00632294 44.999992727163 44.999992727163 89.999985454325 -45.102207116579 -4.024365018219 -49.126572134798 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 -530.3602 -530.2707 -530.2376 -530.1693 -530.0594 -530.0193 -529.7784 -529.7709 -529.7518 -30.5833 -30.3983 -30.2443 -30.0929 -29.9572 -29.8493 -29.6740 -29.4384 -29.3640 -16.2472 -16.1975 -16.0648 -15.9280 -15.8559 -15.8032 -15.6746 -15.6460 -15.5138 -13.3521 -13.1275 -13.0687 -12.3808 -12.2992 -12.0278 -11.8870 -11.7477 -11.2783 -10.1950 -10.1536 -10.1328 -10.0481 -10.0035 -9.9253 -9.7742 -9.7497 -9.6657 2.7953 3.9625 4.3195 4.7321 5.0666 5.3329 6.0710 6.7271 7.2616 7.9666 8.4902 8.5931 9.1033 9.3147 9.5499 9.7457 10.0347 10.0486 22.2933 22.5438 22.8765 23.1728 23.3948 23.8102 24.1058 24.2061 24.6195 24.9806 25.1519 25.5757 25.9008 26.1054 26.5640 26.6752 27.1915 27.4016 27.7815 28.0371 28.2725 28.3447 28.9061 29.5212 30.1041 30.4906 31.0429 31.4059 31.6591 31.9739 32.0770 32.4560 32.5755 33.0976 33.3325 33.5438 33.7824 34.0784 34.2823 35.5261 36.4043 36.8314 39.2889 39.5052 40.1245 46.5995 47.5811 48.0079 48.1176 48.2671 48.3242 48.3679 48.3913 48.4437 48.5336 48.5793 48.6400 48.6784 48.7049 48.7727 48.8387 48.8748 48.9406 49.0010 49.1338 49.3017 49.3215 49.4373 49.5619 50.3176 50.6096 51.3583 52.5368 52.9061 53.4641 53.6588 54.0912 54.5332 54.9486 55.3622 55.6291 68.0850 68.4232 68.7166 69.2697 69.5307 69.7925 70.1243 71.1052 71.2976 73.8558 74.1191 74.6269 74.7973 74.9548 75.2210 75.4484 75.6789 76.6214 687.8279 688.8549 689.1441 693.6200 694.1053 695.0371 695.6385 696.5138 696.7261 -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 -0.945478 0.447141 0.452731 0.459404 0.451928 0.463320 -0.906404 0.470081 -0.896886 0.470628 0.468211 0.472271 -0.947780 0.444932 -0.910153 0.469203 -0.914263 0.457368 -0.952777 0.456270 0.451648 -0.898060 0.466676 0.468577 -0.914370 0.458614 0.457167 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 8.9455 0.5529 0.5473 0.5406 0.5481 0.5367 8.9064 0.5299 8.8969 0.5294 0.5318 0.5277 8.9478 0.5551 8.9102 0.5308 8.9143 0.5426 8.9528 0.5437 0.5484 8.8981 0.5333 0.5314 8.9144 0.5414 0.5428 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 -0.9455 0.4471 0.4527 0.4594 0.4519 0.4633 -0.9064 0.4701 -0.8969 0.4706 0.4682 0.4723 -0.9478 0.4449 -0.9102 0.4692 -0.9143 0.4574 -0.9528 0.4563 0.4516 -0.8981 0.4667 0.4686 -0.9144 0.4586 0.4572 1.5906 0.8211 0.8194 0.7753 0.8192 0.8089 1.6770 0.8076 1.6943 0.7634 0.7657 0.8016 1.5940 0.8305 1.6409 0.8033 1.6263 0.7750 1.5921 0.8153 0.8237 1.6844 0.8070 0.7656 1.6281 0.7742 0.8191 1.5906 0.8211 0.8194 0.7753 0.8192 0.8089 1.6770 0.8076 1.6943 0.7634 0.7657 0.8016 1.5940 0.8305 1.6409 0.8033 1.6263 0.7750 1.5921 0.8153 0.8237 1.6844 0.8070 0.7656 1.6281 0.7742 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7039 0.6889 0.1545 0.1164 0.1302 0.7710 0.1197 0.6938 0.1400 0.6676 0.6111 0.7632 0.1416 0.1932 0.7616 0.6214 0.1768 0.6772 0.1692 0.6600 0.7763 0.1538 0.6809 0.6708 0.1341 0.6335 0.7635 0.1706 0.7750 0.6506 0 1 0 2 0 13 1 21 2 8 3 14 4 6 4 12 5 8 5 16 6 7 6 10 6 15 7 18 8 9 8 11 11 14 12 13 12 26 14 15 16 17 16 20 18 19 18 20 19 21 21 22 21 23 22 24 24 25 24 26 -0.010548497 -686.523648716226 -0.21291 -0.06387 -0.27678 -0.37902 0.07926 -0.29976 -1.36433 -0.23711 -1.60145 1.65260 4.20058