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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.4112,-.21,-.2992;-5.1531,-.6046,-.7713;-4.5406,-.4852,.6146;.6012,1.5006,1.5595;-2.4179,-2.3387,-1.3775;3.0224,-.5344,1.1548;2.1537,-1.1187,-.2617;2.5942,-1.719,-.8717;-.1443,1.2203,.8866;-.301,.1996,1.0005;1.882,-.3488,-.7935;.2557,1.3025,-.0467;-2.168,-1.4508,-1.1016;-3.0105,-1.0133,-.8262;1.7072,1.8505,2.4456;2.3667,1.1181,2.3198;3.3832,-.1496,1.98;4.2416,.2102,1.7382;-.406,-1.2879,.963;-1.0549,-1.4393,.2392;.4611,-1.4848,.5615;-.8982,.0661,-3.0074;-1.3867,-.5008,-2.3729;-1.531,.7468,-3.2514;.9205,1.1437,-1.443;1.2623,1.9583,-1.824;.2399,.7915,-2.0788;1.407,1.773,3.3577; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.2539282792 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 2.471e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.4112,-.21,-.2992;-5.1531,-.6046,-.7713;-4.5406,-.4852,.6146;.6012,1.5006,1.5595;-2.4179,-2.3387,-1.3775;3.0224,-.5344,1.1548;2.1537,-1.1187,-.2617;2.5942,-1.719,-.8717;-.1443,1.2203,.8866;-.301,.1996,1.0005;1.882,-.3488,-.7935;.2557,1.3025,-.0467;-2.168,-1.4508,-1.1016;-3.0105,-1.0133,-.8262;1.7072,1.8505,2.4456;2.3667,1.1181,2.3198;3.3832,-.1496,1.98;4.2416,.2102,1.7382;-.406,-1.2879,.963;-1.0549,-1.4393,.2392;.4611,-1.4848,.5615;-.8982,.0661,-3.0074;-1.3867,-.5008,-2.3729;-1.531,.7468,-3.2514;.9205,1.1437,-1.443;1.2623,1.9583,-1.824;.2399,.7915,-2.0788;1.407,1.773,3.3577; 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 2016 GEPOL Volume 1052.9158 GEPOL Surface-area 849.2390 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04145293 599.25392828 -1286.29538121 -2127.38163415 841.08625294 -0.13970712 -1369.68810579 682.64665286 2.00643788 44.999990367368 44.999990367368 89.999980734737 -45.138396300402 -4.027436322675 -49.165832623078 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4254 -530.6691 -530.6667 -530.6156 -530.5673 -530.5426 -530.4105 -530.3114 -530.2572 -31.9382 -30.8281 -30.7056 -30.6518 -30.5419 -30.4145 -30.0473 -29.9944 -29.9884 -17.1969 -16.9289 -16.5647 -16.4389 -16.3405 -16.3118 -16.2254 -16.1082 -16.0869 -16.0493 -13.7578 -13.4040 -13.2558 -12.7062 -12.6350 -12.4840 -12.3081 -12.0028 -11.7408 -10.6985 -10.4903 -10.4491 -10.4158 -10.3677 -10.3016 -10.1988 -10.1774 2.8074 3.5046 4.1064 4.4924 4.7067 5.0178 5.3387 5.9984 6.2330 7.1914 7.5326 7.8425 8.3294 8.7803 9.2913 9.3467 9.4938 10.0491 10.3020 20.5841 21.1385 21.8732 22.3291 23.0566 23.2392 23.5110 23.7249 23.9081 24.2052 25.1456 25.2319 25.4756 25.6725 25.9204 26.3414 26.4869 26.8016 27.0005 27.3526 27.5898 28.2105 28.3172 28.7386 28.9931 30.0171 30.2736 30.6671 31.2419 31.5020 31.5246 31.6893 31.8839 32.4220 32.5430 32.9289 33.2748 33.5356 34.1199 34.3463 35.2709 35.4642 36.2334 37.7459 38.6433 39.3999 46.4718 46.7258 47.0639 47.2983 47.4613 47.7896 47.8984 47.9740 48.0142 48.0844 48.1119 48.1582 48.1874 48.2492 48.3122 48.3616 48.3869 48.4282 48.5750 48.6427 48.8253 48.9156 49.0776 49.4019 49.5177 50.2893 50.5664 52.0016 52.4099 52.8965 53.2493 53.4208 53.7704 54.0720 54.7426 64.9738 67.3504 68.2517 68.8217 68.9089 69.1980 69.4815 70.0605 72.3342 72.3908 72.8614 73.8379 74.0813 74.1746 75.4809 75.5797 76.0393 78.0197 78.7817 686.8097 688.2459 689.1349 691.4073 694.0521 695.1320 695.3647 695.8799 698.3720 1.0000000 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 27 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 H -0.865359 0.475346 0.475285 0.506644 0.474293 0.469527 -0.881962 0.477051 -0.903708 0.497484 0.474612 0.504474 -0.891658 0.478946 -0.906693 0.476856 -0.908751 0.464991 -0.924614 0.473537 0.464133 -0.906723 0.470451 0.465130 -0.899751 0.480899 0.484251 0.475308 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 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 H 8.8654 0.5247 0.5247 0.4934 0.5257 0.5305 8.8820 0.5229 8.9037 0.5025 0.5254 0.4955 8.8917 0.5211 8.9067 0.5231 8.9088 0.5350 8.9246 0.5265 0.5359 8.9067 0.5295 0.5349 8.8998 0.5191 0.5157 0.5247 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 1.0000 -0.8654 0.4753 0.4753 0.5066 0.4743 0.4695 -0.8820 0.4771 -0.9037 0.4975 0.4746 0.5045 -0.8917 0.4789 -0.9067 0.4769 -0.9088 0.4650 -0.9246 0.4735 0.4641 -0.9067 0.4705 0.4651 -0.8998 0.4809 0.4843 0.4753 1.6931 0.7585 0.7584 0.7686 0.7596 0.8014 1.7090 0.7582 1.6811 0.7791 0.7896 0.7716 1.7087 0.7934 1.6620 0.7996 1.6423 0.7685 1.6473 0.7996 0.8023 1.6475 0.8004 0.7681 1.7012 0.7550 0.7903 0.7592 1.6931 0.7585 0.7584 0.7686 0.7596 0.8014 1.7090 0.7582 1.6811 0.7791 0.7896 0.7716 1.7087 0.7934 1.6620 0.7996 1.6423 0.7685 1.6473 0.7996 0.8023 1.6475 0.8004 0.7681 1.7012 0.7550 0.7903 0.7592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7597 0.7596 0.1609 0.5200 0.2485 0.7581 0.1346 0.6655 0.7566 0.6786 0.1071 0.5304 0.5668 0.2507 0.1058 0.2027 0.6306 0.1439 0.1362 0.6193 0.7590 0.1788 0.7691 0.6546 0.6946 0.6640 0.7691 0.1855 0.7520 0.6022 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 20 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010200044 -686.974055927378 -1.11751 -0.25777 -1.37528 -0.82948 0.35501 -0.47447 -1.66367 0.15308 -1.51059 2.09724 5.33076 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.4101,-.2107,-.3025;-5.1518,-.6054,-.7731;-4.541,-.4819,.6123;.6042,1.5028,1.5556;-2.4171,-2.341,-1.3794;3.0197,-.5327,1.1593;2.1531,-1.1207,-.2598;2.5936,-1.7189,-.8717;-.1461,1.2224,.8871;-.3029,.202,1.0009;1.8858,-.3467,-.788;.247,1.3046,-.0492;-2.1665,-1.4532,-1.1034;-3.0069,-1.0152,-.8233;1.7085,1.8482,2.4482;2.3724,1.1184,2.32;3.3898,-.1511,1.9827;4.2414,.217,1.7278;-.4071,-1.287,.9627;-1.0615,-1.4364,.2423;.4573,-1.4855,.557;-.9027,.0666,-3.0061;-1.3886,-.503,-2.3717;-1.5346,.7511,-3.2477;.9216,1.1445,-1.4407;1.2642,1.9586,-1.8245;.2475,.7831,-2.0804;1.4062,1.7653,3.3595; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.0677969022 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 2.481e-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 0.022 sec Total time needed 0.035 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.4101,-.2107,-.3025;-5.1518,-.6054,-.7731;-4.541,-.4819,.6123;.6042,1.5028,1.5556;-2.4171,-2.341,-1.3794;3.0197,-.5327,1.1593;2.1531,-1.1207,-.2598;2.5936,-1.7189,-.8717;-.1461,1.2224,.8871;-.3029,.202,1.0009;1.8858,-.3467,-.788;.247,1.3046,-.0492;-2.1665,-1.4532,-1.1034;-3.0069,-1.0152,-.8233;1.7085,1.8482,2.4482;2.3724,1.1184,2.32;3.3898,-.1511,1.9827;4.2414,.217,1.7278;-.4071,-1.287,.9627;-1.0615,-1.4364,.2423;.4573,-1.4855,.557;-.9027,.0666,-3.0061;-1.3886,-.503,-2.3717;-1.5346,.7511,-3.2477;.9216,1.1445,-1.4407;1.2642,1.9586,-1.8245;.2475,.7831,-2.0804;1.4062,1.7653,3.3595; 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 2011 GEPOL Volume 1053.1763 GEPOL Surface-area 849.6334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04145794 599.06779690 -1286.10925484 -2127.00606098 840.89680614 -0.13986878 -1369.67278553 682.63132759 2.00646049 44.999996855819 44.999996855819 89.999993711638 -45.136463320425 -4.027205408045 -49.163668728470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.4365 -530.6740 -530.6640 -530.6199 -530.5618 -530.5567 -530.4032 -530.3065 -530.2654 -31.9364 -30.8285 -30.6971 -30.6449 -30.5312 -30.4142 -30.0397 -29.9915 -29.9790 -17.1968 -16.9272 -16.5633 -16.4308 -16.3450 -16.3048 -16.2283 -16.1048 -16.0720 -16.0481 -13.7545 -13.4045 -13.2530 -12.7047 -12.6306 -12.4825 -12.3028 -12.0048 -11.7361 -10.6973 -10.4906 -10.4482 -10.4154 -10.3707 -10.2986 -10.1901 -10.1773 2.8013 3.5025 4.0990 4.4879 4.7034 5.0092 5.3308 5.9964 6.2363 7.1860 7.5253 7.8397 8.3144 8.7733 9.2691 9.3337 9.4901 10.0305 10.2810 20.5970 21.1546 21.8705 22.3376 23.0631 23.2373 23.4975 23.7274 23.9080 24.2066 25.1283 25.2233 25.4687 25.6728 25.9277 26.3439 26.4750 26.8047 26.9887 27.3590 27.5745 28.2052 28.2995 28.7438 28.9844 30.0114 30.2601 30.6712 31.2486 31.4935 31.5383 31.6779 31.8912 32.4166 32.5289 32.9339 33.2737 33.5372 34.1102 34.3226 35.2578 35.4943 36.2191 37.7281 38.6508 39.3669 46.4733 46.7131 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O H O H O H H O H H O H H H 8.8654 0.5247 0.5247 0.4933 0.5255 0.5307 8.8818 0.5229 8.9035 0.5025 0.5255 0.4956 8.8916 0.5209 8.9067 0.5233 8.9084 0.5350 8.9249 0.5264 0.5360 8.9072 0.5293 0.5349 8.8998 0.5190 0.5158 0.5247 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 1.0000 -0.8654 0.4753 0.4753 0.5067 0.4745 0.4693 -0.8818 0.4771 -0.9035 0.4975 0.4745 0.5044 -0.8916 0.4791 -0.9067 0.4767 -0.9084 0.4650 -0.9249 0.4736 0.4640 -0.9072 0.4707 0.4651 -0.8998 0.4810 0.4842 0.4753 1.6931 0.7585 0.7584 0.7684 0.7595 0.8015 1.7091 0.7582 1.6816 0.7792 0.7897 0.7718 1.7092 0.7933 1.6619 0.7997 1.6431 0.7684 1.6468 0.7995 0.8025 1.6468 0.8003 0.7682 1.7016 0.7549 0.7904 0.7592 1.6931 0.7585 0.7584 0.7684 0.7595 0.8015 1.7091 0.7582 1.6816 0.7792 0.7897 0.7718 1.7092 0.7933 1.6619 0.7997 1.6431 0.7684 1.6468 0.7995 0.8025 1.6468 0.8003 0.7682 1.7016 0.7549 0.7904 0.7592 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7598 0.7597 0.1608 0.5201 0.2482 0.7579 0.1345 0.6659 0.7566 0.6788 0.1071 0.5307 0.5669 0.2504 0.1057 0.2029 0.6304 0.1442 0.1366 0.6192 0.7590 0.1790 0.7692 0.6542 0.6947 0.6633 0.7691 0.1852 0.7518 0.6025 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 20 8 9 8 11 9 18 10 24 11 24 12 13 12 19 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010198097 -686.974070825189 -1.12655 -0.25972 -1.38627 -0.81779 0.35472 -0.46307 -1.67888 0.15300 -1.52588 2.11293 5.37065 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.4101,-.2107,-.3025;-5.1518,-.6054,-.7731;-4.541,-.4819,.6123;.6042,1.5028,1.5556;-2.4171,-2.341,-1.3794;3.0197,-.5327,1.1593;2.1531,-1.1207,-.2598;2.5936,-1.7189,-.8717;-.1461,1.2224,.8871;-.3029,.202,1.0009;1.8858,-.3467,-.788;.247,1.3046,-.0492;-2.1665,-1.4532,-1.1034;-3.0069,-1.0152,-.8233;1.7085,1.8482,2.4482;2.3724,1.1184,2.32;3.3898,-.1511,1.9827;4.2414,.217,1.7278;-.4071,-1.287,.9627;-1.0615,-1.4364,.2423;.4573,-1.4855,.557;-.9027,.0666,-3.0061;-1.3886,-.503,-2.3717;-1.5346,.7511,-3.2477;.9216,1.1445,-1.4407;1.2642,1.9586,-1.8245;.2475,.7831,-2.0804;1.4062,1.7653,3.3595; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 599.0677969022 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 2.481e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-4.4101,-.2107,-.3025;-5.1518,-.6054,-.7731;-4.541,-.4819,.6123;.6042,1.5028,1.5556;-2.4171,-2.341,-1.3794;3.0197,-.5327,1.1593;2.1531,-1.1207,-.2598;2.5936,-1.7189,-.8717;-.1461,1.2224,.8871;-.3029,.202,1.0009;1.8858,-.3467,-.788;.247,1.3046,-.0492;-2.1665,-1.4532,-1.1034;-3.0069,-1.0152,-.8233;1.7085,1.8482,2.4482;2.3724,1.1184,2.32;3.3898,-.1511,1.9827;4.2414,.217,1.7278;-.4071,-1.287,.9627;-1.0615,-1.4364,.2423;.4573,-1.4855,.557;-.9027,.0666,-3.0061;-1.3886,-.503,-2.3717;-1.5346,.7511,-3.2477;.9216,1.1445,-1.4407;1.2642,1.9586,-1.8245;.2475,.7831,-2.0804;1.4062,1.7653,3.3595; 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 2011 GEPOL Volume 1053.1763 GEPOL Surface-area 849.6334 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04140994 599.06779690 -1286.10920684 -2127.00340071 840.89419387 -0.13986667 -1369.66969793 682.62828799 2.00646490 44.999996853060 44.999996853060 89.999993706120 -45.136375397563 -4.027202286042 -49.163577683605 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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