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:.9724,-2.3101,.74;.9134,-1.5804,1.3848;1.255,-1.8602,-.08;-2.0992,-1.3292,-.2938;-.6428,-2.6866,.4079;1.1604,.175,3.1245;-.437,.6367,-2.2952;-.262,1.466,-1.8141;2.3418,1.3364,.4018;1.6585,1.9683,.1105;-1.1605,.2249,-1.7816;2.2869,.6247,-.264;-1.5955,-2.847,.1912;-1.5752,-3.3766,-.6132;-2.3299,-.4058,-.5729;-3.2622,-.4235,-.8086;.8042,.0659,2.2371;1.4233,.5501,1.6382;.0716,2.7285,-.4688;-.1276,3.6691,-.5055;-.5359,2.3452,.2105;1.7045,-.7147,-1.4096;.9151,-.2563,-1.7936;2.2505,-.9772,-2.1571;-1.4722,1.4344,1.3309;-1.8556,.7816,.7123;-.7412,.9544,1.7641; 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 616.2518270284 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 3.123e-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 0.013 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:.9724,-2.3101,.74;.9134,-1.5804,1.3848;1.255,-1.8602,-.08;-2.0992,-1.3292,-.2938;-.6428,-2.6866,.4079;1.1604,.175,3.1245;-.437,.6367,-2.2952;-.262,1.466,-1.8141;2.3418,1.3364,.4018;1.6585,1.9683,.1105;-1.1605,.2249,-1.7816;2.2869,.6247,-.264;-1.5955,-2.847,.1912;-1.5752,-3.3766,-.6132;-2.3299,-.4058,-.5729;-3.2622,-.4235,-.8086;.8042,.0659,2.2371;1.4233,.5501,1.6382;.0716,2.7285,-.4688;-.1276,3.6691,-.5055;-.5359,2.3452,.2105;1.7045,-.7147,-1.4096;.9151,-.2563,-1.7936;2.2505,-.9772,-2.1571;-1.4722,1.4344,1.3309;-1.8556,.7816,.7123;-.7412,.9544,1.7641; 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 1035.5442 GEPOL Surface-area 809.1011 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -686.59904168 616.25182703 -1302.85086871 -2174.94259045 872.09172174 -0.06278458 -1368.85812517 682.25908349 2.00636116 45.000008675970 45.000008675970 90.000017351940 -45.098925590834 -4.026108129183 -49.125033720017 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 -530.2883 -530.2453 -530.2351 -530.2204 -530.0441 -529.8961 -529.8781 -529.8495 -529.8220 -30.5507 -30.3199 -30.2165 -30.2116 -29.9510 -29.7701 -29.6780 -29.5139 -29.4045 -16.1566 -16.1222 -16.0851 -16.0591 -15.8164 -15.7258 -15.6894 -15.6578 -15.5580 -13.5525 -13.1856 -12.7211 -12.6409 -12.3595 -11.9587 -11.8932 -11.7677 -11.1914 -10.1615 -10.1353 -10.1026 -10.0995 -9.9539 -9.8724 -9.8560 -9.7873 -9.7706 2.8579 4.1203 4.3186 4.4508 5.0691 6.4711 6.5350 6.5910 6.6338 8.4225 8.6574 8.7746 8.9365 9.2135 9.4751 9.6330 9.8943 10.1532 22.0980 22.3629 23.0163 23.0597 23.3584 23.8872 24.1486 24.3875 24.6394 25.0685 25.2209 25.5031 25.6665 26.4383 26.8151 26.9171 27.1165 27.3964 27.9750 28.2350 28.5363 28.8664 29.2335 29.9724 30.3934 30.6357 30.8810 31.1867 31.4256 31.4601 32.2528 32.7319 32.9717 33.0516 33.1949 33.8272 34.1187 34.4540 35.0472 35.9351 37.4134 38.5018 38.9247 38.9487 39.8689 46.4808 47.5015 48.0024 48.1892 48.2527 48.2844 48.3840 48.4291 48.4930 48.5825 48.5856 48.6340 48.6741 48.6954 48.8006 48.8797 48.9081 48.9572 49.0248 49.0796 49.2235 49.3065 49.4587 50.0071 50.6679 51.0465 51.9389 53.1051 53.3366 53.3772 53.8158 54.0492 54.5459 54.8430 55.3176 55.6928 68.0938 68.7749 69.2440 69.4289 69.6587 69.9412 69.9883 70.2554 70.6381 74.1932 74.2851 74.5303 74.6470 74.8170 74.9321 75.3216 75.5756 76.2933 686.5612 688.8925 691.7302 692.9035 694.1300 695.5230 695.6665 695.9020 696.5156 -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 -0.941980 0.452734 0.455392 0.471422 0.463348 0.467926 -0.940204 0.451976 -0.936483 0.452442 0.457128 0.452962 -0.918343 0.458650 -0.901108 0.467844 -0.897646 0.463084 -0.902870 0.467053 0.462359 -0.901907 0.466224 0.467214 -0.943931 0.455244 0.451471 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 8.9420 0.5473 0.5446 0.5286 0.5367 0.5321 8.9402 0.5480 8.9365 0.5476 0.5429 0.5470 8.9183 0.5414 8.9011 0.5322 8.8976 0.5369 8.9029 0.5329 0.5376 8.9019 0.5338 0.5328 8.9439 0.5448 0.5485 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 -0.9420 0.4527 0.4554 0.4714 0.4633 0.4679 -0.9402 0.4520 -0.9365 0.4524 0.4571 0.4530 -0.9183 0.4586 -0.9011 0.4678 -0.8976 0.4631 -0.9029 0.4671 0.4624 -0.9019 0.4662 0.4672 -0.9439 0.4552 0.4515 1.6040 0.8167 0.8156 0.8043 0.8131 0.7663 1.6073 0.8170 1.6095 0.8175 0.8144 0.8166 1.6266 0.7738 1.6853 0.7656 1.6846 0.8119 1.6745 0.7675 0.8129 1.6796 0.8100 0.7667 1.5997 0.8157 0.8187 1.6040 0.8167 0.8156 0.8043 0.8131 0.7663 1.6073 0.8170 1.6095 0.8175 0.8144 0.8166 1.6266 0.7738 1.6853 0.7656 1.6846 0.8119 1.6745 0.7675 0.8129 1.6796 0.8100 0.7667 1.5997 0.8157 0.8187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6952 0.6881 0.1744 0.1231 0.1268 0.1804 0.6211 0.6393 0.7647 0.6990 0.6830 0.1800 0.1179 0.6958 0.6943 0.1744 0.1221 0.1315 0.1229 0.7745 0.7638 0.1292 0.6331 0.1262 0.7647 0.6330 0.1755 0.6265 0.7646 0.6863 0.6932 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010770244 -686.525414170583 -0.43188 -0.07231 -0.50419 0.35016 -0.02662 0.32354 -0.88867 -0.04156 -0.93023 1.10644 2.81235 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:.9734,-2.3109,.7385;.9159,-1.5826,1.3846;1.2563,-1.8591,-.0803;-2.0984,-1.3294,-.2938;-.642,-2.6868,.4067;1.1589,.1728,3.1239;-.4368,.6356,-2.2943;-.2613,1.4663,-1.8163;2.3402,1.3344,.403;1.658,1.9674,.111;-1.1579,.2252,-1.7757;2.2859,.6248,-.2651;-1.5948,-2.8469,.1914;-1.5763,-3.3775,-.6109;-2.3304,-.4051,-.5686;-3.2609,-.425,-.813;.8018,.0649,2.2369;1.4213,.5488,1.6384;.0705,2.7293,-.4702;-.129,3.6695,-.5082;-.5334,2.3478,.213;1.7051,-.7151,-1.4108;.9142,-.2576,-1.793;2.2503,-.9752,-2.1593;-1.4722,1.4372,1.3306;-1.8551,.784,.7123;-.7424,.9565,1.7648; 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 616.2795191635 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 3.119e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9734,-2.3109,.7385;.9159,-1.5826,1.3846;1.2563,-1.8591,-.0803;-2.0984,-1.3294,-.2938;-.642,-2.6868,.4067;1.1589,.1728,3.1239;-.4368,.6356,-2.2943;-.2613,1.4663,-1.8163;2.3402,1.3344,.403;1.658,1.9674,.111;-1.1579,.2252,-1.7757;2.2859,.6248,-.2651;-1.5948,-2.8469,.1914;-1.5763,-3.3775,-.6109;-2.3304,-.4051,-.5686;-3.2609,-.425,-.813;.8018,.0649,2.2369;1.4213,.5488,1.6384;.0705,2.7293,-.4702;-.129,3.6695,-.5082;-.5334,2.3478,.213;1.7051,-.7151,-1.4108;.9142,-.2576,-1.793;2.2503,-.9752,-2.1593;-1.4722,1.4372,1.3306;-1.8551,.784,.7123;-.7424,.9565,1.7648; 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 1944 GEPOL Volume 1035.4025 GEPOL Surface-area 809.0059 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59905672 616.27951916 -1302.87857588 -2174.99617062 872.11759474 -0.06276411 -1368.86482811 682.26577139 2.00635132 45.000009131147 45.000009131147 90.000018262294 -45.099628600338 -4.026161201218 -49.125789801555 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 -530.2789 -530.2571 -530.2283 -530.2085 -530.0379 -529.9067 -529.8889 -529.8565 -529.8240 -30.5527 -30.3227 -30.2179 -30.2122 -29.9539 -29.7744 -29.6811 -29.5192 -29.4066 -16.1554 -16.1222 -16.0865 -16.0584 -15.8240 -15.7258 -15.6897 -15.6567 -15.5570 -13.5550 -13.1876 -12.7237 -12.6402 -12.3616 -11.9632 -11.8949 -11.7702 -11.1945 -10.1638 -10.1337 -10.1019 -10.0968 -9.9567 -9.8759 -9.8582 -9.7875 -9.7738 2.8587 4.1216 4.3209 4.4533 5.0740 6.4720 6.5331 6.5941 6.6350 8.4205 8.6590 8.7774 8.9376 9.2153 9.4750 9.6382 9.8970 10.1557 22.0974 22.3583 23.0071 23.0585 23.3596 23.8903 24.1466 24.3888 24.6439 25.0699 25.2221 25.5043 25.6635 26.4350 26.8202 26.9247 27.1191 27.4023 27.9737 28.2384 28.5437 28.8677 29.2433 29.9713 30.3889 30.6263 30.8883 31.1905 31.4228 31.4702 32.2608 32.7253 32.9709 33.0482 33.2025 33.8325 34.1248 34.4622 35.0492 35.9335 37.4064 38.5014 38.9205 38.9466 39.8594 46.4832 47.4990 47.9979 48.1876 48.2491 48.2807 48.3830 48.4261 48.4915 48.5809 48.5869 48.6338 48.6777 48.6943 48.7973 48.8784 48.9094 48.9559 49.0225 49.0787 49.2236 49.2972 49.4584 50.0059 50.6682 51.0527 51.9315 53.1055 53.3387 53.3763 53.8219 54.0459 54.5493 54.8389 55.3102 55.7095 68.0991 68.7888 69.2460 69.4378 69.6645 69.9465 70.0013 70.2683 70.6514 74.2115 74.2827 74.5341 74.6434 74.8181 74.9441 75.3303 75.5868 76.3021 686.5662 688.8943 691.7331 692.9101 694.1294 695.5256 695.6703 695.9036 696.5157 -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 -0.941941 0.452671 0.455441 0.471538 0.463397 0.467796 -0.940191 0.452001 -0.936378 0.452416 0.457083 0.453007 -0.918376 0.458615 -0.901175 0.467962 -0.897670 0.463108 -0.902898 0.466926 0.462326 -0.901905 0.466251 0.467184 -0.944001 0.455364 0.451446 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 8.9419 0.5473 0.5446 0.5285 0.5366 0.5322 8.9402 0.5480 8.9364 0.5476 0.5429 0.5470 8.9184 0.5414 8.9012 0.5320 8.8977 0.5369 8.9029 0.5331 0.5377 8.9019 0.5337 0.5328 8.9440 0.5446 0.5486 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 -0.9419 0.4527 0.4554 0.4715 0.4634 0.4678 -0.9402 0.4520 -0.9364 0.4524 0.4571 0.4530 -0.9184 0.4586 -0.9012 0.4680 -0.8977 0.4631 -0.9029 0.4669 0.4623 -0.9019 0.4663 0.4672 -0.9440 0.4554 0.4514 1.6040 0.8168 0.8155 0.8042 0.8131 0.7664 1.6073 0.8170 1.6096 0.8174 0.8144 0.8165 1.6265 0.7738 1.6852 0.7655 1.6845 0.8119 1.6743 0.7676 0.8129 1.6796 0.8100 0.7667 1.5997 0.8156 0.8187 1.6040 0.8168 0.8155 0.8042 0.8131 0.7664 1.6073 0.8170 1.6096 0.8174 0.8144 0.8165 1.6265 0.7738 1.6852 0.7655 1.6845 0.8119 1.6743 0.7676 0.8129 1.6796 0.8100 0.7667 1.5997 0.8156 0.8187 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6955 0.6880 0.1743 0.1229 0.1268 0.1803 0.6210 0.6394 0.7648 0.6991 0.6829 0.1801 0.1177 0.6960 0.6943 0.1743 0.1218 0.1316 0.1229 0.7745 0.7637 0.1291 0.6332 0.1261 0.7649 0.6331 0.1754 0.6263 0.7647 0.6862 0.6933 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010770896 -686.525442316007 -0.42423 -0.07253 -0.49676 0.35259 -0.02798 0.32461 -0.89371 -0.04298 -0.93669 1.10885 2.81846 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:.9754,-2.3121,.7373;.9161,-1.5838,1.3831;1.2569,-1.8594,-.0817;-2.0985,-1.3282,-.2878;-.6409,-2.6878,.4064;1.1574,.1715,3.1237;-.4363,.6353,-2.2933;-.2613,1.4659,-1.815;2.3396,1.333,.4037;1.6577,1.9661,.1114;-1.1572,.2248,-1.7743;2.2844,.6231,-.2639;-1.5937,-2.8475,.1915;-1.5764,-3.3769,-.6113;-2.3293,-.4051,-.5671;-3.2593,-.4253,-.8137;.8002,.0637,2.2368;1.4198,.5477,1.6385;.0714,2.731,-.4699;-.1292,3.6709,-.5093;-.5378,2.3486,.2081;1.7052,-.7156,-1.4116;.9155,-.2563,-1.7941;2.2511,-.9747,-2.16;-1.472,1.4397,1.3308;-1.8554,.7865,.7128;-.7424,.9584,1.7646; 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 616.2670572546 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 3.120e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9754,-2.3121,.7373;.9161,-1.5838,1.3831;1.2569,-1.8594,-.0817;-2.0985,-1.3282,-.2878;-.6409,-2.6878,.4064;1.1574,.1715,3.1237;-.4363,.6353,-2.2933;-.2613,1.4659,-1.815;2.3396,1.333,.4037;1.6577,1.9661,.1114;-1.1572,.2248,-1.7743;2.2844,.6231,-.2639;-1.5937,-2.8475,.1915;-1.5764,-3.3769,-.6113;-2.3293,-.4051,-.5671;-3.2593,-.4253,-.8137;.8002,.0637,2.2368;1.4198,.5477,1.6385;.0714,2.731,-.4699;-.1292,3.6709,-.5093;-.5378,2.3486,.2081;1.7052,-.7156,-1.4116;.9155,-.2563,-1.7941;2.2511,-.9747,-2.16;-1.472,1.4397,1.3308;-1.8554,.7865,.7128;-.7424,.9584,1.7646; 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 1035.4490 GEPOL Surface-area 809.1367 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59902724 616.26705725 -1302.86608449 -2174.96408236 872.09799787 -0.06279026 -1368.86395120 682.26492396 2.00635252 45.000007709647 45.000007709647 90.000015419294 -45.099627185938 -4.026150586597 -49.125777772535 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 -530.2794 -530.2556 -530.2284 -530.2096 -530.0374 -529.9042 -529.8884 -529.8528 -529.8239 -30.5528 -30.3226 -30.2184 -30.2126 -29.9541 -29.7743 -29.6815 -29.5194 -29.4069 -16.1544 -16.1221 -16.0873 -16.0586 -15.8261 -15.7250 -15.6875 -15.6559 -15.5541 -13.5555 -13.1875 -12.7243 -12.6419 -12.3605 -11.9630 -11.8957 -11.7706 -11.1961 -10.1656 -10.1329 -10.1024 -10.0977 -9.9548 -9.8753 -9.8583 -9.7881 -9.7728 2.8583 4.1221 4.3201 4.4537 5.0752 6.4720 6.5325 6.5954 6.6358 8.4218 8.6592 8.7779 8.9371 9.2134 9.4759 9.6367 9.9019 10.1546 22.0985 22.3626 23.0083 23.0591 23.3580 23.8871 24.1494 24.3868 24.6411 25.0713 25.2225 25.5084 25.6654 26.4420 26.8217 26.9216 27.1185 27.4054 27.9750 28.2360 28.5435 28.8688 29.2495 29.9658 30.3870 30.6294 30.8921 31.1861 31.4199 31.4766 32.2589 32.7255 32.9738 33.0528 33.2034 33.8330 34.1283 34.4672 35.0488 35.9369 37.4082 38.5027 38.9244 38.9478 39.8641 46.4790 47.5024 47.9968 48.1857 48.2468 48.2811 48.3824 48.4262 48.4932 48.5807 48.5865 48.6365 48.6768 48.6958 48.7956 48.8778 48.9063 48.9571 49.0231 49.0808 49.2193 49.3001 49.4560 50.0046 50.6707 51.0589 51.9298 53.1074 53.3385 53.3740 53.8213 54.0461 54.5550 54.8465 55.3137 55.7078 68.1024 68.7873 69.2556 69.4416 69.6627 69.9541 70.0069 70.2674 70.6501 74.1893 74.2870 74.5447 74.6452 74.8251 74.9463 75.3397 75.5914 76.2934 686.5693 688.8988 691.7369 692.9086 694.1348 695.5333 695.6667 695.9001 696.5180 -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 -0.941915 0.452619 0.455434 0.471526 0.463377 0.467788 -0.940084 0.451985 -0.936339 0.452388 0.457065 0.452990 -0.918327 0.458626 -0.901132 0.467952 -0.897727 0.463109 -0.902988 0.466931 0.462341 -0.901963 0.466292 0.467188 -0.943925 0.455394 0.451396 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 8.9419 0.5474 0.5446 0.5285 0.5366 0.5322 8.9401 0.5480 8.9363 0.5476 0.5429 0.5470 8.9183 0.5414 8.9011 0.5320 8.8977 0.5369 8.9030 0.5331 0.5377 8.9020 0.5337 0.5328 8.9439 0.5446 0.5486 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 -0.9419 0.4526 0.4554 0.4715 0.4634 0.4678 -0.9401 0.4520 -0.9363 0.4524 0.4571 0.4530 -0.9183 0.4586 -0.9011 0.4680 -0.8977 0.4631 -0.9030 0.4669 0.4623 -0.9020 0.4663 0.4672 -0.9439 0.4554 0.4514 1.6040 0.8168 0.8156 0.8042 0.8131 0.7664 1.6075 0.8169 1.6097 0.8175 0.8144 0.8165 1.6265 0.7738 1.6852 0.7655 1.6844 0.8119 1.6741 0.7676 0.8129 1.6796 0.8099 0.7667 1.5998 0.8156 0.8188 1.6040 0.8168 0.8156 0.8042 0.8131 0.7664 1.6075 0.8169 1.6097 0.8175 0.8144 0.8165 1.6265 0.7738 1.6852 0.7655 1.6844 0.8119 1.6741 0.7676 0.8129 1.6796 0.8099 0.7667 1.5998 0.8156 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6956 0.6880 0.1743 0.1228 0.1269 0.1803 0.6211 0.6394 0.7648 0.6992 0.6828 0.1802 0.1177 0.6961 0.6943 0.1743 0.1217 0.1317 0.1230 0.7745 0.7637 0.1290 0.6332 0.1261 0.7649 0.6331 0.1754 0.6262 0.7647 0.6862 0.6934 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010771222 -686.525420059245 -0.43327 -0.07343 -0.50670 0.35470 -0.02819 0.32652 -0.89805 -0.04372 -0.94177 1.11816 2.84215 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:.9763,-2.3127,.7365;.9167,-1.5841,1.3821;1.2582,-1.8605,-.0826;-2.0972,-1.3287,-.2901;-.6406,-2.6879,.4069;1.1561,.171,3.1239;-.4365,.6345,-2.2928;-.2615,1.4652,-1.8145;2.3387,1.3332,.4039;1.6566,1.9657,.1108;-1.1584,.2247,-1.7748;2.2842,.6225,-.263;-1.5935,-2.8474,.1918;-1.5763,-3.3776,-.6112;-2.3286,-.4047,-.5665;-3.2588,-.4244,-.8114;.799,.063,2.2368;1.4187,.5469,1.6384;.0703,2.7315,-.4718;-.1293,3.6718,-.51;-.5352,2.3499,.2102;1.7058,-.7152,-1.4115;.9155,-.2569,-1.794;2.2514,-.9749,-2.1601;-1.4723,1.4411,1.331;-1.8559,.7879,.7131;-.7427,.9596,1.7648; 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 616.2554496535 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 3.121e-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 0.010 sec Total time needed 0.017 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:.9763,-2.3127,.7365;.9167,-1.5841,1.3821;1.2582,-1.8605,-.0826;-2.0972,-1.3287,-.2901;-.6406,-2.6879,.4069;1.1561,.171,3.1239;-.4365,.6345,-2.2928;-.2615,1.4652,-1.8145;2.3387,1.3332,.4039;1.6566,1.9657,.1108;-1.1584,.2247,-1.7748;2.2842,.6225,-.263;-1.5935,-2.8474,.1918;-1.5763,-3.3776,-.6112;-2.3286,-.4047,-.5665;-3.2588,-.4244,-.8114;.799,.063,2.2368;1.4187,.5469,1.6384;.0703,2.7315,-.4718;-.1293,3.6718,-.51;-.5352,2.3499,.2102;1.7058,-.7152,-1.4115;.9155,-.2569,-1.794;2.2514,-.9749,-2.1601;-1.4723,1.4411,1.331;-1.8559,.7879,.7131;-.7427,.9596,1.7648; 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 1944 GEPOL Volume 1035.5085 GEPOL Surface-area 809.1863 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59902706 616.25544965 -1302.85447671 -2174.94417908 872.08970237 -0.06279750 -1368.86168497 682.26265791 2.00635586 45.000008968132 45.000008968132 90.000017936265 -45.099378419537 -4.026129878635 -49.125508298172 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 -530.2774 -530.2597 -530.2257 -530.2073 -530.0299 -529.9085 -529.8886 -529.8567 -529.8257 -30.5519 -30.3218 -30.2159 -30.2109 -29.9522 -29.7750 -29.6805 -29.5175 -29.4065 -16.1539 -16.1223 -16.0868 -16.0572 -15.8223 -15.7242 -15.6872 -15.6556 -15.5539 -13.5556 -13.1867 -12.7243 -12.6393 -12.3595 -11.9636 -11.8955 -11.7706 -11.1953 -10.1649 -10.1325 -10.1010 -10.0965 -9.9539 -9.8761 -9.8583 -9.7882 -9.7728 2.8583 4.1216 4.3194 4.4530 5.0733 6.4713 6.5340 6.5952 6.6336 8.4224 8.6586 8.7757 8.9371 9.2139 9.4742 9.6357 9.9010 10.1537 22.0995 22.3637 23.0080 23.0579 23.3572 23.8898 24.1489 24.3872 24.6402 25.0714 25.2235 25.5063 25.6647 26.4398 26.8217 26.9260 27.1185 27.4030 27.9716 28.2408 28.5426 28.8665 29.2473 29.9623 30.3866 30.6280 30.8956 31.1871 31.4197 31.4726 32.2569 32.7229 32.9726 33.0564 33.2023 33.8334 34.1273 34.4623 35.0496 35.9386 37.4103 38.5003 38.9242 38.9501 39.8618 46.4801 47.5019 47.9966 48.1870 48.2475 48.2816 48.3841 48.4269 48.4922 48.5814 48.5875 48.6343 48.6786 48.6964 48.7980 48.8775 48.9074 48.9570 49.0247 49.0802 49.2201 49.2989 49.4588 50.0055 50.6704 51.0534 51.9348 53.1104 53.3411 53.3754 53.8207 54.0449 54.5500 54.8449 55.3158 55.7040 68.1016 68.7835 69.2515 69.4364 69.6613 69.9482 69.9997 70.2685 70.6437 74.1975 74.2839 74.5305 74.6474 74.8136 74.9438 75.3400 75.5872 76.2981 686.5659 688.8971 691.7391 692.9096 694.1317 695.5321 695.6683 695.8975 696.5175 -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 -0.941915 0.452594 0.455431 0.471546 0.463315 0.467786 -0.940167 0.451979 -0.936343 0.452360 0.457063 0.453013 -0.918256 0.458667 -0.901148 0.467927 -0.897698 0.463105 -0.902963 0.466946 0.462342 -0.901963 0.466320 0.467191 -0.943893 0.455387 0.451375 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 8.9419 0.5474 0.5446 0.5285 0.5367 0.5322 8.9402 0.5480 8.9363 0.5476 0.5429 0.5470 8.9183 0.5413 8.9011 0.5321 8.8977 0.5369 8.9030 0.5331 0.5377 8.9020 0.5337 0.5328 8.9439 0.5446 0.5486 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 -0.9419 0.4526 0.4554 0.4715 0.4633 0.4678 -0.9402 0.4520 -0.9363 0.4524 0.4571 0.4530 -0.9183 0.4587 -0.9011 0.4679 -0.8977 0.4631 -0.9030 0.4669 0.4623 -0.9020 0.4663 0.4672 -0.9439 0.4554 0.4514 1.6040 0.8168 0.8156 0.8042 0.8132 0.7664 1.6074 0.8170 1.6097 0.8175 0.8144 0.8165 1.6266 0.7738 1.6852 0.7655 1.6844 0.8119 1.6742 0.7676 0.8129 1.6796 0.8099 0.7667 1.5998 0.8155 0.8188 1.6040 0.8168 0.8156 0.8042 0.8132 0.7664 1.6074 0.8170 1.6097 0.8175 0.8144 0.8165 1.6266 0.7738 1.6852 0.7655 1.6844 0.8119 1.6742 0.7676 0.8129 1.6796 0.8099 0.7667 1.5998 0.8155 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6956 0.6879 0.1742 0.1228 0.1269 0.1803 0.6210 0.6395 0.7648 0.6991 0.6827 0.1802 0.1178 0.6962 0.6942 0.1743 0.1216 0.1318 0.1230 0.7745 0.7637 0.1290 0.6332 0.1261 0.7649 0.6331 0.1754 0.6261 0.7647 0.6863 0.6934 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010770658 -686.525416487422 -0.43030 -0.07318 -0.50349 0.35270 -0.02856 0.32414 -0.89597 -0.04341 -0.93938 1.11401 2.83158 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:.9783,-2.314,.7347;.9191,-1.5862,1.3813;1.26,-1.8609,-.084;-2.0962,-1.3285,-.2884;-.6392,-2.6887,.4056;1.1535,.1686,3.1237;-.4371,.6338,-2.2917;-.2614,1.4651,-1.8146;2.3372,1.3312,.4047;1.6568,1.966,.1128;-1.1566,.2233,-1.7709;2.2828,.6229,-.2649;-1.5927,-2.8475,.1928;-1.5779,-3.3775,-.6106;-2.3279,-.4041,-.5632;-3.2565,-.4251,-.8139;.7961,.0614,2.2366;1.416,.5456,1.6385;.0708,2.7324,-.4728;-.1294,3.6726,-.5132;-.535,2.3519,.2094;1.7063,-.7153,-1.4123;.915,-.2577,-1.794;2.2521,-.9736,-2.1613;-1.4727,1.4445,1.3313;-1.8568,.7906,.7145;-.7435,.9629,1.7656; 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 616.2534170937 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 3.121e-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 0.010 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:.9783,-2.314,.7347;.9191,-1.5862,1.3813;1.26,-1.8609,-.084;-2.0962,-1.3285,-.2884;-.6392,-2.6887,.4056;1.1535,.1686,3.1237;-.4371,.6338,-2.2917;-.2614,1.4651,-1.8146;2.3372,1.3312,.4047;1.6568,1.966,.1128;-1.1566,.2233,-1.7709;2.2828,.6229,-.2649;-1.5927,-2.8475,.1928;-1.5779,-3.3775,-.6106;-2.3279,-.4041,-.5632;-3.2565,-.4251,-.8139;.7961,.0614,2.2366;1.416,.5456,1.6385;.0708,2.7324,-.4728;-.1294,3.6726,-.5132;-.535,2.3519,.2094;1.7063,-.7153,-1.4123;.915,-.2577,-1.794;2.2521,-.9736,-2.1613;-1.4727,1.4445,1.3313;-1.8568,.7906,.7145;-.7435,.9629,1.7656; 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 1035.5641 GEPOL Surface-area 809.3274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -686.59903085 616.25341709 -1302.85244794 -2174.94330098 872.09085303 -0.06284152 -1368.86048474 682.26145389 2.00635765 45.000008894296 45.000008894296 90.000017788593 -45.099181909166 -4.026115460493 -49.125297369660 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 -530.2787 -530.2543 -530.2302 -530.2086 -530.0416 -529.9061 -529.8852 -529.8537 -529.8249 -30.5515 -30.3216 -30.2160 -30.2108 -29.9522 -29.7739 -29.6798 -29.5176 -29.4058 -16.1536 -16.1214 -16.0859 -16.0573 -15.8238 -15.7231 -15.6869 -15.6550 -15.5533 -13.5547 -13.1860 -12.7241 -12.6384 -12.3606 -11.9656 -11.8957 -11.7690 -11.1953 -10.1640 -10.1322 -10.1014 -10.0963 -9.9562 -9.8757 -9.8573 -9.7880 -9.7729 2.8582 4.1208 4.3191 4.4519 5.0720 6.4703 6.5346 6.5948 6.6310 8.4202 8.6578 8.7758 8.9363 9.2137 9.4720 9.6367 9.9011 10.1530 22.1004 22.3621 23.0056 23.0620 23.3569 23.8892 24.1486 24.3882 24.6394 25.0709 25.2245 25.5061 25.6607 26.4417 26.8222 26.9294 27.1128 27.4026 27.9657 28.2453 28.5457 28.8602 29.2482 29.9618 30.3855 30.6292 30.9027 31.1857 31.4149 31.4749 32.2510 32.7216 32.9697 33.0542 33.2013 33.8370 34.1268 34.4649 35.0479 35.9370 37.4113 38.5030 38.9213 38.9503 39.8545 46.4799 47.5014 47.9983 48.1878 48.2482 48.2799 48.3835 48.4266 48.4921 48.5817 48.5868 48.6361 48.6800 48.6970 48.7969 48.8786 48.9087 48.9575 49.0234 49.0807 49.2218 49.2962 49.4587 50.0084 50.6708 51.0556 51.9301 53.1132 53.3399 53.3745 53.8221 54.0361 54.5514 54.8371 55.3077 55.7082 68.0991 68.7810 69.2495 69.4334 69.6582 69.9497 69.9931 70.2663 70.6423 74.2057 74.2715 74.5279 74.6506 74.8082 74.9435 75.3315 75.5891 76.2949 686.5658 688.8936 691.7396 692.9048 694.1312 695.5333 695.6702 695.8934 696.5180 -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 -0.941862 0.452526 0.455459 0.471536 0.463346 0.467763 -0.940217 0.451939 -0.936302 0.452315 0.457074 0.453053 -0.918305 0.458720 -0.901078 0.467914 -0.897766 0.463117 -0.903007 0.466936 0.462342 -0.901962 0.466348 0.467223 -0.943849 0.455396 0.451343 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 8.9419 0.5475 0.5445 0.5285 0.5367 0.5322 8.9402 0.5481 8.9363 0.5477 0.5429 0.5469 8.9183 0.5413 8.9011 0.5321 8.8978 0.5369 8.9030 0.5331 0.5377 8.9020 0.5337 0.5328 8.9438 0.5446 0.5487 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 -0.9419 0.4525 0.4555 0.4715 0.4633 0.4678 -0.9402 0.4519 -0.9363 0.4523 0.4571 0.4531 -0.9183 0.4587 -0.9011 0.4679 -0.8978 0.4631 -0.9030 0.4669 0.4623 -0.9020 0.4663 0.4672 -0.9438 0.4554 0.4513 1.6041 0.8168 0.8155 0.8042 0.8131 0.7664 1.6073 0.8170 1.6097 0.8175 0.8144 0.8165 1.6266 0.7738 1.6853 0.7656 1.6843 0.8119 1.6741 0.7677 0.8129 1.6797 0.8098 0.7667 1.5999 0.8155 0.8188 1.6041 0.8168 0.8155 0.8042 0.8131 0.7664 1.6073 0.8170 1.6097 0.8175 0.8144 0.8165 1.6266 0.7738 1.6853 0.7656 1.6843 0.8119 1.6741 0.7677 0.8129 1.6797 0.8098 0.7667 1.5999 0.8155 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6958 0.6879 0.1742 0.1227 0.1270 0.1803 0.6210 0.6395 0.7649 0.6991 0.6826 0.1803 0.1178 0.6964 0.6940 0.1742 0.1215 0.1319 0.1231 0.7745 0.7637 0.1289 0.6332 0.1261 0.7649 0.6332 0.1753 0.6260 0.7646 0.6864 0.6934 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010770319 -686.525421037497 -0.42790 -0.07320 -0.50109 0.35465 -0.02922 0.32542 -0.90290 -0.04423 -0.94712 1.11984 2.84640 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:.9783,-2.314,.7347;.9191,-1.5862,1.3813;1.26,-1.8609,-.084;-2.0962,-1.3285,-.2884;-.6392,-2.6887,.4056;1.1535,.1686,3.1237;-.4371,.6338,-2.2917;-.2614,1.4651,-1.8146;2.3372,1.3312,.4047;1.6568,1.966,.1128;-1.1566,.2233,-1.7709;2.2828,.6229,-.2649;-1.5927,-2.8475,.1928;-1.5779,-3.3775,-.6106;-2.3279,-.4041,-.5632;-3.2565,-.4251,-.8139;.7961,.0614,2.2366;1.416,.5456,1.6385;.0708,2.7324,-.4728;-.1294,3.6726,-.5132;-.535,2.3519,.2094;1.7063,-.7153,-1.4123;.915,-.2577,-1.794;2.2521,-.9736,-2.1613;-1.4727,1.4445,1.3313;-1.8568,.7906,.7145;-.7435,.9629,1.7656; 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 616.2534170937 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 3.121e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9783,-2.314,.7347;.9191,-1.5862,1.3813;1.26,-1.8609,-.084;-2.0962,-1.3285,-.2884;-.6392,-2.6887,.4056;1.1535,.1686,3.1237;-.4371,.6338,-2.2917;-.2614,1.4651,-1.8146;2.3372,1.3312,.4047;1.6568,1.966,.1128;-1.1566,.2233,-1.7709;2.2828,.6229,-.2649;-1.5927,-2.8475,.1928;-1.5779,-3.3775,-.6106;-2.3279,-.4041,-.5632;-3.2565,-.4251,-.8139;.7961,.0614,2.2366;1.416,.5456,1.6385;.0708,2.7324,-.4728;-.1294,3.6726,-.5132;-.535,2.3519,.2094;1.7063,-.7153,-1.4123;.915,-.2577,-1.794;2.2521,-.9736,-2.1613;-1.4727,1.4445,1.3313;-1.8568,.7906,.7145;-.7435,.9629,1.7656; 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 1035.5641 GEPOL Surface-area 809.3274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59906330 616.25341709 -1302.85248039 -2174.94341936 872.09093897 -0.06283863 -1368.86092013 682.26185683 2.00635710 45.000008887899 45.000008887899 90.000017775798 -45.099127441634 -4.026113683539 -49.125241125173 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 -530.2800 -530.2587 -530.2281 -530.2094 -530.0364 -529.9065 -529.8890 -529.8568 -529.8257 -30.5519 -30.3220 -30.2162 -30.2110 -29.9524 -29.7742 -29.6804 -29.5178 -29.4063 -16.1539 -16.1220 -16.0864 -16.0571 -15.8231 -15.7236 -15.6875 -15.6553 -15.5537 -13.5551 -13.1863 -12.7246 -12.6388 -12.3602 -11.9661 -11.8958 -11.7697 -11.1958 -10.1650 -10.1324 -10.1015 -10.0965 -9.9556 -9.8760 -9.8578 -9.7885 -9.7736 2.8580 4.1207 4.3189 4.4518 5.0720 6.4701 6.5342 6.5947 6.6308 8.4199 8.6577 8.7754 8.9360 9.2134 9.4718 9.6363 9.9008 10.1528 22.1003 22.3619 23.0053 23.0619 23.3568 23.8891 24.1484 24.3880 24.6393 25.0710 25.2241 25.5058 25.6605 26.4414 26.8219 26.9295 27.1126 27.4025 27.9657 28.2450 28.5455 28.8600 29.2479 29.9616 30.3856 30.6286 30.9023 31.1853 31.4145 31.4747 32.2514 32.7211 32.9696 33.0537 33.2013 33.8365 34.1267 34.4645 35.0477 35.9370 37.4109 38.5026 38.9209 38.9499 39.8543 46.4795 47.5013 47.9978 48.1874 48.2477 48.2798 48.3835 48.4263 48.4917 48.5813 48.5868 48.6355 48.6798 48.6968 48.7974 48.8783 48.9086 48.9568 49.0230 49.0805 49.2213 49.2960 49.4588 50.0081 50.6704 51.0555 51.9299 53.1127 53.3400 53.3744 53.8219 54.0358 54.5510 54.8367 55.3073 55.7078 68.0989 68.7810 69.2492 69.4332 69.6579 69.9494 69.9929 70.2661 70.6418 74.2054 74.2712 74.5276 74.6502 74.8078 74.9433 75.3315 75.5889 76.2946 686.5649 688.8936 691.7393 692.9041 694.1302 695.5317 695.6699 695.8931 696.5169 -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 -0.941863 0.452496 0.455478 0.471542 0.463315 0.467755 -0.940269 0.451942 -0.936304 0.452315 0.457078 0.453057 -0.918257 0.458718 -0.901106 0.467932 -0.897754 0.463121 -0.902996 0.466935 0.462323 -0.901964 0.466371 0.467224 -0.943819 0.455412 0.451317 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 8.9419 0.5475 0.5445 0.5285 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