Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1956,.1479,.7102;1.9861,.9251,.1481;3.11,.2662,.9851;-1.5653,.5189,-1.289;-1.9758,-.5703,.474;1.7866,-1.173,-.582;1.2959,2.1638,-.9143;1.8921,2.6951,-1.4511;-.8579,2.5694,.95;-.1235,2.6354,.3189;.8269,1.5656,-1.538;-.5562,1.8849,1.5818;-1.7253,-1.2584,1.1431;-2.543,-1.4907,1.5946;-2.2399,.696,-.6075;-1.8489,1.4192,-.0744;1.4146,-1.7019,-1.3102;.7815,-2.3174,-.8772;-.0653,.2751,-2.3174;-.06,.2454,-3.2793;.4599,-.5098,-2.0112;-.3965,-3.3165,-.0344;-.9222,-2.6069,.3962;.1155,-3.7051,.6809;.06,.4372,2.5213;.866,.3088,1.9876;-.5734,-.2016,2.1458; 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 613.7517064935 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 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1956,.1479,.7102;1.9861,.9251,.1481;3.11,.2662,.9851;-1.5653,.5189,-1.289;-1.9758,-.5703,.474;1.7866,-1.173,-.582;1.2959,2.1638,-.9143;1.8921,2.6951,-1.4511;-.8579,2.5694,.95;-.1235,2.6354,.3189;.8269,1.5656,-1.538;-.5562,1.8849,1.5818;-1.7253,-1.2584,1.1431;-2.543,-1.4907,1.5946;-2.2399,.696,-.6075;-1.8489,1.4192,-.0744;1.4146,-1.7019,-1.3102;.7815,-2.3174,-.8772;-.0653,.2751,-2.3174;-.06,.2454,-3.2793;.4599,-.5098,-2.0112;-.3965,-3.3165,-.0344;-.9222,-2.6069,.3962;.1155,-3.7051,.6809;.06,.4372,2.5213;.866,.3088,1.9876;-.5734,-.2016,2.1458; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1937 GEPOL Volume 1040.5199 GEPOL Surface-area 816.7936 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59761838 613.75170649 -1300.34932487 -2169.71520570 869.36588083 -0.07325377 -1368.85357727 682.25595889 2.00636368 44.999962626750 44.999962626750 89.999925253500 -45.097551658290 -4.024353094098 -49.121904752388 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 -530.3577 -530.3499 -530.3172 -530.3065 -530.0261 -529.8676 -529.8350 -529.7988 -529.7483 -30.6122 -30.4039 -30.2458 -30.1254 -29.9872 -29.8267 -29.6791 -29.5006 -29.3535 -16.4992 -16.1159 -16.0814 -15.9606 -15.8826 -15.7036 -15.6555 -15.5739 -15.5250 -13.4181 -13.0725 -12.8322 -12.6752 -12.2569 -12.0460 -11.8562 -11.7958 -11.3383 -10.2989 -10.2049 -10.1628 -10.1064 -9.8924 -9.8693 -9.8214 -9.7745 -9.6520 2.7925 3.9693 4.4159 4.6505 5.0610 5.6069 6.5491 6.6244 7.3351 8.1058 8.4545 8.7501 8.8850 9.0818 9.4041 9.5928 9.8793 10.0466 22.3199 22.5821 23.0422 23.4693 23.5740 23.8771 24.0993 24.2733 24.6359 24.8778 25.4589 25.6196 26.0556 26.4888 26.7599 26.8938 27.2490 27.5544 27.7433 27.8571 28.4030 28.8435 29.1456 29.3883 30.4122 30.5876 30.9382 31.1049 31.5782 31.7336 32.0493 32.0869 32.4405 33.0032 33.2060 33.4457 33.9643 34.1027 35.3860 35.6968 38.0877 38.2636 38.9712 39.2339 40.2546 46.1442 47.3637 48.1436 48.1923 48.2354 48.3268 48.3335 48.3677 48.4131 48.4889 48.5720 48.5916 48.6665 48.6821 48.7089 48.8465 48.9404 48.9724 49.0194 49.1568 49.3290 49.4126 49.6106 49.9289 50.3445 51.5163 51.7737 52.0543 53.2693 53.5715 54.2865 54.3136 54.8476 54.9283 55.2110 55.5894 67.9260 68.7147 68.8793 69.3736 69.6323 70.0197 70.2231 70.4440 70.4876 73.2311 74.0539 74.2274 74.4251 74.7889 74.9509 75.1208 75.5838 75.7020 686.3017 688.6694 692.2021 692.7934 693.6913 694.9880 695.1627 696.2612 696.5077 -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 -0.891907 0.468703 0.469353 0.456407 0.469006 0.449701 -0.896269 0.471321 -0.938836 0.447960 0.471967 0.442131 -0.898418 0.468848 -0.942414 0.445798 -0.945585 0.453992 -0.901036 0.470296 0.469717 -0.915173 0.464383 0.457521 -0.944779 0.448655 0.448656 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 8.8919 0.5313 0.5306 0.5436 0.5310 0.5503 8.8963 0.5287 8.9388 0.5520 0.5280 0.5579 8.8984 0.5312 8.9424 0.5542 8.9456 0.5460 8.9010 0.5297 0.5303 8.9152 0.5356 0.5425 8.9448 0.5513 0.5513 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 -0.8919 0.4687 0.4694 0.4564 0.4690 0.4497 -0.8963 0.4713 -0.9388 0.4480 0.4720 0.4421 -0.8984 0.4688 -0.9424 0.4458 -0.9456 0.4540 -0.9010 0.4703 0.4697 -0.9152 0.4644 0.4575 -0.9448 0.4487 0.4487 1.6909 0.8014 0.7649 0.8132 0.8071 0.8183 1.6858 0.7638 1.5962 0.8172 0.7981 0.8335 1.6901 0.7646 1.6032 0.8294 1.5976 0.8224 1.6852 0.7641 0.8061 1.6272 0.8084 0.7748 1.5911 0.8212 0.8211 1.6909 0.8014 0.7649 0.8132 0.8071 0.8183 1.6858 0.7638 1.5962 0.8172 0.7981 0.8335 1.6901 0.7646 1.6032 0.8294 1.5976 0.8224 1.6852 0.7641 0.8061 1.6272 0.8084 0.7748 1.5911 0.8212 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6532 0.7637 0.1172 0.1228 0.1434 0.6929 0.1201 0.6193 0.1843 0.7006 0.7614 0.6477 0.7175 0.6840 0.1508 0.1460 0.1503 0.7634 0.1428 0.1232 0.6792 0.6659 0.1852 0.1576 0.7619 0.6184 0.6641 0.7760 0.6990 0.6985 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010713712 -686.525164865614 1.90915 0.22686 2.13602 -0.11256 -0.06692 -0.17948 -0.89114 -0.25869 -1.14983 2.43247 6.18284 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1937,.147,.7102;1.9844,.9254,.1501;3.1088,.2643,.984;-1.5652,.5199,-1.2894;-1.9736,-.5703,.4748;1.7873,-1.171,-.5849;1.2954,2.1618,-.9141;1.8964,2.6885,-1.45;-.8598,2.5694,.9489;-.1254,2.6345,.3179;.8255,1.565,-1.5383;-.5573,1.885,1.5805;-1.7227,-1.2578,1.1449;-2.5403,-1.4913,1.5961;-2.2386,.6943,-.6055;-1.847,1.4175,-.0732;1.413,-1.7008,-1.3112;.7814,-2.3131,-.8734;-.0653,.2749,-2.3172;-.0582,.2472,-3.2791;.4589,-.5108,-2.0113;-.3968,-3.3155,-.0378;-.9205,-2.6074,.3968;.1145,-3.7084,.6762;.0587,.4408,2.5217;.8646,.3119,1.9884;-.5743,-.1988,2.1467; 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 613.9554283774 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.192e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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:2.1937,.147,.7102;1.9844,.9254,.1501;3.1088,.2643,.984;-1.5652,.5199,-1.2894;-1.9736,-.5703,.4748;1.7873,-1.171,-.5849;1.2954,2.1618,-.9141;1.8964,2.6885,-1.45;-.8598,2.5694,.9489;-.1254,2.6345,.3179;.8255,1.565,-1.5383;-.5573,1.885,1.5805;-1.7227,-1.2578,1.1449;-2.5403,-1.4913,1.5961;-2.2386,.6943,-.6055;-1.847,1.4175,-.0732;1.413,-1.7008,-1.3112;.7814,-2.3131,-.8734;-.0653,.2749,-2.3172;-.0582,.2472,-3.2791;.4589,-.5108,-2.0113;-.3968,-3.3155,-.0378;-.9205,-2.6074,.3968;.1145,-3.7084,.6762;.0587,.4408,2.5217;.8646,.3119,1.9884;-.5743,-.1988,2.1467; 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 1940 GEPOL Volume 1040.0814 GEPOL Surface-area 816.3177 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59768743 613.95542838 -1300.55311581 -2170.12112441 869.56800860 -0.07335732 -1368.85842899 682.26074155 2.00635673 44.999964365852 44.999964365852 89.999928731703 -45.098130975786 -4.024508224216 -49.122639200002 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 -530.3588 -530.3483 -530.3086 -530.3074 -530.0226 -529.8642 -529.8419 -529.7989 -529.7522 -30.6149 -30.4007 -30.2461 -30.1304 -29.9879 -29.8284 -29.6803 -29.5072 -29.3538 -16.4967 -16.1146 -16.0801 -15.9646 -15.8787 -15.7022 -15.6547 -15.5730 -15.5237 -13.4212 -13.0706 -12.8340 -12.6801 -12.2610 -12.0500 -11.8584 -11.7985 -11.3402 -10.3006 -10.2044 -10.1586 -10.1046 -9.8942 -9.8684 -9.8247 -9.7756 -9.6538 2.7950 3.9710 4.4168 4.6534 5.0611 5.6102 6.5534 6.6278 7.3382 8.1122 8.4594 8.7557 8.8882 9.0894 9.4148 9.6026 9.8837 10.0628 22.3105 22.5755 23.0362 23.4675 23.5683 23.8737 24.1002 24.2697 24.6350 24.8702 25.4530 25.6170 26.0626 26.5003 26.7596 26.8934 27.2568 27.5569 27.7436 27.8636 28.4077 28.8468 29.1513 29.3877 30.4161 30.5970 30.9482 31.1198 31.5940 31.7396 32.0488 32.0965 32.4497 33.0007 33.2202 33.4492 33.9848 34.1117 35.3880 35.7023 38.0991 38.2708 38.9889 39.2255 40.2578 46.1571 47.3632 48.1463 48.1877 48.2354 48.3240 48.3337 48.3673 48.4142 48.4865 48.5721 48.5849 48.6628 48.6799 48.7085 48.8481 48.9410 48.9728 49.0204 49.1593 49.3323 49.4171 49.6102 49.9217 50.3398 51.5117 51.7785 52.0605 53.2634 53.5666 54.2841 54.3099 54.8507 54.9245 55.2066 55.5900 67.9419 68.7309 68.8840 69.3851 69.6428 70.0353 70.2320 70.4540 70.5075 73.2304 74.0702 74.2478 74.4305 74.8014 74.9592 75.1514 75.6236 75.7172 686.3119 688.6748 692.2163 692.7981 693.7185 695.0003 695.1742 696.2910 696.5273 -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 -0.891948 0.468678 0.469328 0.456420 0.469020 0.449697 -0.896326 0.471307 -0.938784 0.447972 0.471958 0.442172 -0.898499 0.468784 -0.942405 0.445798 -0.945577 0.454016 -0.901129 0.470273 0.469772 -0.915069 0.464388 0.457540 -0.944743 0.448659 0.448697 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 8.8919 0.5313 0.5307 0.5436 0.5310 0.5503 8.8963 0.5287 8.9388 0.5520 0.5280 0.5578 8.8985 0.5312 8.9424 0.5542 8.9456 0.5460 8.9011 0.5297 0.5302 8.9151 0.5356 0.5425 8.9447 0.5513 0.5513 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 -0.8919 0.4687 0.4693 0.4564 0.4690 0.4497 -0.8963 0.4713 -0.9388 0.4480 0.4720 0.4422 -0.8985 0.4688 -0.9424 0.4458 -0.9456 0.4540 -0.9011 0.4703 0.4698 -0.9151 0.4644 0.4575 -0.9447 0.4487 0.4487 1.6909 0.8014 0.7650 0.8132 0.8071 0.8183 1.6857 0.7638 1.5964 0.8171 0.7981 0.8334 1.6900 0.7647 1.6033 0.8294 1.5977 0.8224 1.6851 0.7642 0.8060 1.6274 0.8084 0.7748 1.5913 0.8212 0.8211 1.6909 0.8014 0.7650 0.8132 0.8071 0.8183 1.6857 0.7638 1.5964 0.8171 0.7981 0.8334 1.6900 0.7647 1.6033 0.8294 1.5977 0.8224 1.6851 0.7642 0.8060 1.6274 0.8084 0.7748 1.5913 0.8212 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6531 0.7637 0.1173 0.1228 0.1436 0.6929 0.1201 0.6190 0.1846 0.7006 0.7614 0.6475 0.7176 0.6837 0.1512 0.1462 0.1505 0.7634 0.1427 0.1234 0.6789 0.6658 0.1854 0.1578 0.7619 0.6180 0.6642 0.7760 0.6990 0.6983 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010720727 -686.525164405828 1.91845 0.22726 2.14571 -0.11642 -0.06825 -0.18467 -0.88866 -0.25857 -1.14722 2.44014 6.20235 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1906,.1452,.7126;1.9836,.9206,.1478;3.1066,.262,.9844;-1.5618,.5159,-1.2856;-1.9697,-.5683,.4787;1.7799,-1.1706,-.5805;1.2962,2.1565,-.913;1.8987,2.6817,-1.4484;-.8638,2.5689,.946;-.1278,2.6335,.3171;.8275,1.5596,-1.5379;-.5597,1.8861,1.5789;-1.7166,-1.2572,1.1476;-2.5327,-1.492,1.6012;-2.2363,.691,-.6024;-1.8443,1.4152,-.0719;1.4122,-1.6971,-1.3124;.7776,-2.3085,-.8798;-.0652,.275,-2.3173;-.0588,.2497,-3.2791;.4617,-.5098,-2.0128;-.3959,-3.3163,-.0443;-.92,-2.6078,.3885;.1148,-3.706,.6724;.0553,.4485,2.5231;.8617,.3192,1.9912;-.5762,-.1926,2.1479; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.2949577072 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 3.179e-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 0.007 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1906,.1452,.7126;1.9836,.9206,.1478;3.1066,.262,.9844;-1.5618,.5159,-1.2856;-1.9697,-.5683,.4787;1.7799,-1.1706,-.5805;1.2962,2.1565,-.913;1.8987,2.6817,-1.4484;-.8638,2.5689,.946;-.1278,2.6335,.3171;.8275,1.5596,-1.5379;-.5597,1.8861,1.5789;-1.7166,-1.2572,1.1476;-2.5327,-1.492,1.6012;-2.2363,.691,-.6024;-1.8443,1.4152,-.0719;1.4122,-1.6971,-1.3124;.7776,-2.3085,-.8798;-.0652,.275,-2.3173;-.0588,.2497,-3.2791;.4617,-.5098,-2.0128;-.3959,-3.3163,-.0443;-.92,-2.6078,.3885;.1148,-3.706,.6724;.0553,.4485,2.5231;.8617,.3192,1.9912;-.5762,-.1926,2.1479; 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 1935 GEPOL Volume 1039.6958 GEPOL Surface-area 815.6953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59777220 614.29495771 -1300.89272991 -2170.78301570 869.89028579 -0.07345381 -1368.86295312 682.26518092 2.00635030 44.999969445943 44.999969445943 89.999938891887 -45.098800432627 -4.024742287533 -49.123542720160 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 -530.3533 -530.3457 -530.3020 -530.3003 -530.0341 -529.8630 -529.8407 -529.8019 -529.7510 -30.6180 -30.3974 -30.2450 -30.1364 -29.9887 -29.8315 -29.6813 -29.5131 -29.3525 -16.4976 -16.1133 -16.0781 -15.9606 -15.8747 -15.6969 -15.6507 -15.5697 -15.5195 -13.4252 -13.0718 -12.8368 -12.6852 -12.2707 -12.0589 -11.8600 -11.8042 -11.3450 -10.2954 -10.2036 -10.1528 -10.1046 -9.8993 -9.8684 -9.8249 -9.7767 -9.6544 2.7981 3.9732 4.4201 4.6574 5.0629 5.6159 6.5607 6.6375 7.3424 8.1212 8.4628 8.7699 8.8941 9.0997 9.4309 9.6147 9.8950 10.0751 22.3120 22.5663 23.0218 23.4557 23.5540 23.8673 24.0983 24.2629 24.6297 24.8642 25.4463 25.6144 26.0777 26.5020 26.7628 26.8961 27.2657 27.5605 27.7373 27.8690 28.4239 28.8595 29.1628 29.4049 30.4296 30.6042 30.9680 31.1524 31.6145 31.7676 32.0542 32.1103 32.4454 32.9980 33.2411 33.4611 34.0251 34.1289 35.4077 35.7084 38.1328 38.2681 38.9987 39.2438 40.2563 46.1711 47.3711 48.1482 48.1849 48.2341 48.3154 48.3277 48.3655 48.4186 48.4850 48.5722 48.5797 48.6570 48.6773 48.7096 48.8453 48.9423 48.9728 49.0200 49.1635 49.3290 49.4184 49.6067 49.9157 50.3306 51.5144 51.7785 52.0718 53.2572 53.5600 54.2720 54.2968 54.8645 54.9155 55.1997 55.5976 67.9470 68.7135 68.9197 69.4067 69.6630 70.0706 70.2649 70.4847 70.5300 73.2721 74.0950 74.2686 74.4451 74.8329 74.9781 75.1843 75.6580 75.7086 686.3245 688.6833 692.2569 692.8065 693.7632 695.0260 695.1840 696.3344 696.5627 -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 -0.892096 0.468707 0.469284 0.456406 0.469083 0.449754 -0.896410 0.471229 -0.938657 0.447956 0.471993 0.442279 -0.898750 0.468641 -0.942595 0.445868 -0.945377 0.453957 -0.901277 0.470228 0.469981 -0.914887 0.464290 0.457631 -0.944651 0.448655 0.448759 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 8.8921 0.5313 0.5307 0.5436 0.5309 0.5502 8.8964 0.5288 8.9387 0.5520 0.5280 0.5577 8.8987 0.5314 8.9426 0.5541 8.9454 0.5460 8.9013 0.5298 0.5300 8.9149 0.5357 0.5424 8.9447 0.5513 0.5512 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 -0.8921 0.4687 0.4693 0.4564 0.4691 0.4498 -0.8964 0.4712 -0.9387 0.4480 0.4720 0.4423 -0.8987 0.4686 -0.9426 0.4459 -0.9454 0.4540 -0.9013 0.4702 0.4700 -0.9149 0.4643 0.4576 -0.9447 0.4487 0.4488 1.6907 0.8014 0.7650 0.8132 0.8070 0.8184 1.6856 0.7638 1.5969 0.8171 0.7981 0.8334 1.6897 0.7648 1.6032 0.8294 1.5981 0.8225 1.6850 0.7642 0.8057 1.6277 0.8085 0.7747 1.5916 0.8212 0.8212 1.6907 0.8014 0.7650 0.8132 0.8070 0.8184 1.6856 0.7638 1.5969 0.8171 0.7981 0.8334 1.6897 0.7648 1.6032 0.8294 1.5981 0.8225 1.6850 0.7642 0.8057 1.6277 0.8085 0.7747 1.5916 0.8212 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6526 0.7638 0.1177 0.1226 0.1440 0.6928 0.1203 0.6182 0.1852 0.7003 0.7615 0.6471 0.7179 0.6831 0.1519 0.1466 0.1511 0.7635 0.1425 0.1239 0.6782 0.6659 0.1860 0.1579 0.7619 0.6172 0.6645 0.7760 0.6992 0.6978 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010735211 -686.525113141921 1.92134 0.22872 2.15005 -0.11729 -0.07013 -0.18742 -0.88916 -0.25903 -1.14819 2.44463 6.21375 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1896,.1415,.7125;1.9805,.92,.1522;3.1046,.2602,.9865;-1.5599,.5146,-1.2842;-1.9646,-.5697,.4784;1.7817,-1.1684,-.5847;1.2986,2.1529,-.912;1.8998,2.6786,-1.4485;-.8659,2.5698,.9442;-.1296,2.6336,.3153;.8285,1.5564,-1.5366;-.5618,1.8875,1.5781;-1.7128,-1.2558,1.151;-2.5299,-1.49,1.6028;-2.2347,.6881,-.6008;-1.844,1.4137,-.0704;1.4103,-1.6944,-1.3154;.7803,-2.3089,-.8794;-.0657,.2768,-2.3185;-.0588,.2495,-3.2803;.4579,-.5097,-2.0116;-.3976,-3.3155,-.048;-.9188,-2.6077,.3894;.1141,-3.7088,.6657;.0539,.4538,2.524;.8601,.3222,1.9922;-.5781,-.188,2.1503; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.4213331441 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 3.172e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1896,.1415,.7125;1.9805,.92,.1522;3.1046,.2602,.9865;-1.5599,.5146,-1.2842;-1.9646,-.5697,.4784;1.7817,-1.1684,-.5847;1.2986,2.1529,-.912;1.8998,2.6786,-1.4485;-.8659,2.5698,.9442;-.1296,2.6336,.3153;.8285,1.5564,-1.5366;-.5618,1.8875,1.5781;-1.7128,-1.2558,1.151;-2.5299,-1.49,1.6028;-2.2347,.6881,-.6008;-1.844,1.4137,-.0704;1.4103,-1.6944,-1.3154;.7803,-2.3089,-.8794;-.0657,.2768,-2.3185;-.0588,.2495,-3.2803;.4579,-.5097,-2.0116;-.3976,-3.3155,-.048;-.9188,-2.6077,.3894;.1141,-3.7088,.6657;.0539,.4538,2.524;.8601,.3222,1.9922;-.5781,-.188,2.1503; 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 1935 GEPOL Volume 1039.4508 GEPOL Surface-area 815.5086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59781177 614.42133314 -1301.01914492 -2171.03457824 870.01543332 -0.07333385 -1368.86126999 682.26345822 2.00635290 44.999975885127 44.999975885127 89.999951770253 -45.098651692860 -4.024822974519 -49.123474667379 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 -530.3521 -530.3427 -530.3136 -530.3025 -530.0290 -529.8642 -529.8321 -529.7994 -529.7510 -30.6173 -30.3995 -30.2433 -30.1337 -29.9870 -29.8311 -29.6808 -29.5081 -29.3499 -16.4993 -16.1154 -16.0808 -15.9565 -15.8713 -15.6949 -15.6457 -15.5663 -15.5149 -13.4290 -13.0731 -12.8354 -12.6821 -12.2736 -12.0584 -11.8638 -11.8068 -11.3444 -10.2951 -10.2016 -10.1546 -10.1007 -9.8979 -9.8669 -9.8224 -9.7755 -9.6540 2.7996 3.9749 4.4217 4.6576 5.0631 5.6168 6.5621 6.6412 7.3412 8.1274 8.4630 8.7780 8.8963 9.1043 9.4315 9.6195 9.8987 10.0760 22.3061 22.5628 23.0197 23.4556 23.5551 23.8694 24.0936 24.2630 24.6310 24.8590 25.4451 25.6116 26.0815 26.5023 26.7672 26.8983 27.2733 27.5555 27.7386 27.8745 28.4265 28.8592 29.1620 29.3923 30.4287 30.6049 30.9783 31.1606 31.6209 31.7792 32.0597 32.1142 32.4419 33.0067 33.2478 33.4664 34.0373 34.1349 35.4046 35.7152 38.1417 38.2701 39.0025 39.2417 40.2624 46.1754 47.3774 48.1443 48.1792 48.2345 48.3158 48.3298 48.3643 48.4152 48.4869 48.5723 48.5803 48.6582 48.6754 48.7115 48.8479 48.9419 48.9737 49.0236 49.1664 49.3313 49.4194 49.6062 49.9189 50.3325 51.5112 51.7775 52.0582 53.2512 53.5596 54.2669 54.2953 54.8609 54.9068 55.1898 55.6026 67.9563 68.7234 68.9322 69.4100 69.6790 70.0820 70.2637 70.4894 70.5325 73.2830 74.1052 74.2952 74.4509 74.8397 74.9719 75.1663 75.6740 75.7170 686.3254 688.6872 692.2715 692.8066 693.7812 695.0382 695.1867 696.3551 696.5755 -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 -0.892264 0.468797 0.469173 0.456409 0.469141 0.449760 -0.896586 0.471188 -0.938580 0.447888 0.472045 0.442417 -0.898919 0.468620 -0.942758 0.445966 -0.945312 0.454055 -0.901500 0.470261 0.470175 -0.914729 0.464266 0.457570 -0.944565 0.448614 0.448866 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 8.8923 0.5312 0.5308 0.5436 0.5309 0.5502 8.8966 0.5288 8.9386 0.5521 0.5280 0.5576 8.8989 0.5314 8.9428 0.5540 8.9453 0.5459 8.9015 0.5297 0.5298 8.9147 0.5357 0.5424 8.9446 0.5514 0.5511 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 -0.8923 0.4688 0.4692 0.4564 0.4691 0.4498 -0.8966 0.4712 -0.9386 0.4479 0.4720 0.4424 -0.8989 0.4686 -0.9428 0.4460 -0.9453 0.4541 -0.9015 0.4703 0.4702 -0.9147 0.4643 0.4576 -0.9446 0.4486 0.4489 1.6906 0.8013 0.7651 0.8132 0.8069 0.8184 1.6854 0.7639 1.5971 0.8170 0.7981 0.8333 1.6896 0.7648 1.6032 0.8294 1.5983 0.8223 1.6849 0.7642 0.8055 1.6279 0.8085 0.7748 1.5919 0.8212 0.8211 1.6906 0.8013 0.7651 0.8132 0.8069 0.8184 1.6854 0.7639 1.5971 0.8170 0.7981 0.8333 1.6896 0.7648 1.6032 0.8294 1.5983 0.8223 1.6849 0.7642 0.8055 1.6279 0.8085 0.7748 1.5919 0.8212 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6521 0.7639 0.1180 0.1225 0.1444 0.6926 0.1204 0.6177 0.1856 0.7000 0.7615 0.6466 0.7182 0.6826 0.1523 0.1471 0.1515 0.7635 0.1424 0.1243 0.6777 0.6658 0.1864 0.1579 0.7619 0.6165 0.6647 0.7760 0.6993 0.6974 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010740429 -686.525094752858 1.92328 0.22836 2.15165 -0.12456 -0.07206 -0.19662 -0.88118 -0.25843 -1.13962 2.44274 6.20895 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1866,.1405,.7152;1.9792,.9181,.1523;3.1027,.2558,.9861;-1.5607,.5134,-1.2856;-1.9636,-.5692,.4813;1.7837,-1.1664,-.5875;1.2986,2.1516,-.9114;1.9047,2.6722,-1.4477;-.8677,2.571,.943;-.1317,2.6358,.3137;.8249,1.5571,-1.5358;-.5629,1.8899,1.5781;-1.7101,-1.2556,1.1526;-2.5263,-1.4904,1.6055;-2.2331,.6853,-.5998;-1.8431,1.4126,-.0705;1.4115,-1.6943,-1.3169;.7793,-2.3077,-.8809;-.0666,.2758,-2.3188;-.0593,.2523,-3.2807;.4619,-.509,-2.0148;-.3985,-3.3148,-.0501;-.9183,-2.6078,.3907;.1134,-3.7119,.6611;.0512,.4579,2.5255;.8594,.3275,1.9961;-.5776,-.187,2.1514; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.4503389057 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 3.173e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.065 sec Total time needed 0.165 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1866,.1405,.7152;1.9792,.9181,.1523;3.1027,.2558,.9861;-1.5607,.5134,-1.2856;-1.9636,-.5692,.4813;1.7837,-1.1664,-.5875;1.2986,2.1516,-.9114;1.9047,2.6722,-1.4477;-.8677,2.571,.943;-.1317,2.6358,.3137;.8249,1.5571,-1.5358;-.5629,1.8899,1.5781;-1.7101,-1.2556,1.1526;-2.5263,-1.4904,1.6055;-2.2331,.6853,-.5998;-1.8431,1.4126,-.0705;1.4115,-1.6943,-1.3169;.7793,-2.3077,-.8809;-.0666,.2758,-2.3188;-.0593,.2523,-3.2807;.4619,-.509,-2.0148;-.3985,-3.3148,-.0501;-.9183,-2.6078,.3907;.1134,-3.7119,.6611;.0512,.4579,2.5255;.8594,.3275,1.9961;-.5776,-.187,2.1514; 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 1940 GEPOL Volume 1039.2716 GEPOL Surface-area 815.4209 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59793237 614.45033891 -1301.04827128 -2171.10355890 870.05528763 -0.07333473 -1368.85643289 682.25850052 2.00636039 44.999983138486 44.999983138486 89.999966276972 -45.097823229761 -4.024822873551 -49.122646103313 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 -530.3534 -530.3443 -530.3072 -530.3011 -530.0326 -529.8639 -529.8399 -529.8040 -529.7525 -30.6152 -30.3998 -30.2415 -30.1316 -29.9855 -29.8305 -29.6792 -29.5048 -29.3479 -16.4951 -16.1140 -16.0809 -15.9572 -15.8748 -15.6958 -15.6482 -15.5654 -15.5164 -13.4274 -13.0726 -12.8365 -12.6794 -12.2729 -12.0570 -11.8603 -11.8080 -11.3418 -10.2940 -10.2006 -10.1526 -10.0986 -9.9000 -9.8664 -9.8228 -9.7766 -9.6535 2.7999 3.9758 4.4217 4.6566 5.0630 5.6167 6.5599 6.6398 7.3400 8.1229 8.4621 8.7753 8.8943 9.1021 9.4283 9.6158 9.9053 10.0724 22.3001 22.5648 23.0267 23.4586 23.5554 23.8735 24.0904 24.2634 24.6253 24.8543 25.4406 25.6060 26.0755 26.4942 26.7604 26.8941 27.2683 27.5560 27.7375 27.8697 28.4250 28.8514 29.1566 29.3896 30.4373 30.6020 30.9740 31.1643 31.6218 31.7806 32.0612 32.1153 32.4535 33.0026 33.2451 33.4646 34.0438 34.1373 35.4024 35.7120 38.1469 38.2541 39.0024 39.2329 40.2453 46.1740 47.3763 48.1446 48.1775 48.2369 48.3172 48.3331 48.3681 48.4182 48.4888 48.5763 48.5824 48.6584 48.6761 48.7135 48.8463 48.9421 48.9721 49.0245 49.1658 49.3308 49.4192 49.6055 49.9192 50.3358 51.5106 51.7844 52.0542 53.2477 53.5530 54.2629 54.2851 54.8526 54.8939 55.1779 55.5874 67.9550 68.7263 68.9218 69.4180 69.6806 70.0791 70.2553 70.4838 70.5269 73.2659 74.1040 74.2757 74.4457 74.8391 74.9707 75.1421 75.6900 75.7500 686.3214 688.6849 692.2716 692.7960 693.7807 695.0365 695.1845 696.3508 696.5807 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 -0.892335 0.468851 0.469050 0.456497 0.469271 0.449813 -0.896639 0.471157 -0.938556 0.447860 0.472038 0.442606 -0.898954 0.468548 -0.942982 0.446076 -0.945395 0.454099 -0.901620 0.470231 0.470266 -0.914699 0.464241 0.457605 -0.944576 0.448581 0.448970 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 8.8923 0.5311 0.5310 0.5435 0.5307 0.5502 8.8966 0.5288 8.9386 0.5521 0.5280 0.5574 8.8990 0.5315 8.9430 0.5539 8.9454 0.5459 8.9016 0.5298 0.5297 8.9147 0.5358 0.5424 8.9446 0.5514 0.5510 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 -0.8923 0.4689 0.4690 0.4565 0.4693 0.4498 -0.8966 0.4712 -0.9386 0.4479 0.4720 0.4426 -0.8990 0.4685 -0.9430 0.4461 -0.9454 0.4541 -0.9016 0.4702 0.4703 -0.9147 0.4642 0.4576 -0.9446 0.4486 0.4490 1.6906 0.8013 0.7652 0.8132 0.8068 0.8184 1.6853 0.7639 1.5972 0.8170 0.7981 0.8331 1.6897 0.7649 1.6029 0.8293 1.5983 0.8222 1.6848 0.7642 0.8054 1.6279 0.8085 0.7747 1.5920 0.8212 0.8211 1.6906 0.8013 0.7652 0.8132 0.8068 0.8184 1.6853 0.7639 1.5972 0.8170 0.7981 0.8331 1.6897 0.7649 1.6029 0.8293 1.5983 0.8222 1.6848 0.7642 0.8054 1.6279 0.8085 0.7747 1.5920 0.8212 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6517 0.7640 0.1182 0.1225 0.1448 0.6924 0.1205 0.6172 0.1860 0.6997 0.7615 0.6464 0.7184 0.6820 0.1527 0.1473 0.1519 0.7636 0.1425 0.1247 0.6772 0.6655 0.1868 0.1580 0.7619 0.6160 0.6646 0.7760 0.6993 0.6970 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010739751 -686.525189684999 1.93267 0.22790 2.16057 -0.12420 -0.07293 -0.19713 -0.88699 -0.25763 -1.14463 2.45297 6.23496 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1827,.1385,.717;1.9759,.916,.1533;3.0997,.2518,.9859;-1.5603,.5102,-1.2852;-1.9591,-.5706,.4841;1.7825,-1.1657,-.5879;1.2978,2.149,-.9106;1.9124,2.6626,-1.4444;-.8718,2.5721,.9396;-.1342,2.638,.3126;.8264,1.5537,-1.536;-.5664,1.8942,1.5782;-1.7035,-1.2549,1.1573;-2.5194,-1.4913,1.6101;-2.2311,.6807,-.5974;-1.8424,1.4104,-.0703;1.412,-1.6918,-1.3195;.7776,-2.3057,-.8873;-.067,.2764,-2.3196;-.0577,.2553,-3.2816;.4592,-.5103,-2.0159;-.3986,-3.3128,-.0558;-.9156,-2.6064,.3896;.1124,-3.7162,.6527;.0488,.4671,2.5275;.8573,.3317,1.9998;-.5802,-.1797,2.1566; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.6310161372 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 3.169e-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:2.1827,.1385,.717;1.9759,.916,.1533;3.0997,.2518,.9859;-1.5603,.5102,-1.2852;-1.9591,-.5706,.4841;1.7825,-1.1657,-.5879;1.2978,2.149,-.9106;1.9124,2.6626,-1.4444;-.8718,2.5721,.9396;-.1342,2.638,.3126;.8264,1.5537,-1.536;-.5664,1.8942,1.5782;-1.7035,-1.2549,1.1573;-2.5194,-1.4913,1.6101;-2.2311,.6807,-.5974;-1.8424,1.4104,-.0703;1.412,-1.6918,-1.3195;.7776,-2.3057,-.8873;-.067,.2764,-2.3196;-.0577,.2553,-3.2816;.4592,-.5103,-2.0159;-.3986,-3.3128,-.0558;-.9156,-2.6064,.3896;.1124,-3.7162,.6527;.0488,.4671,2.5275;.8573,.3317,1.9998;-.5802,-.1797,2.1566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1934 GEPOL Volume 1038.8342 GEPOL Surface-area 815.0176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59801283 614.63101614 -1301.22902896 -2171.47528382 870.24625485 -0.07325601 -1368.85589112 682.25787830 2.00636143 44.999991229080 44.999991229080 89.999982458160 -45.097742284767 -4.024934245108 -49.122676529875 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 -530.3526 -530.3426 -530.3059 -530.3014 -530.0321 -529.8620 -529.8409 -529.8042 -529.7540 -30.6152 -30.3984 -30.2398 -30.1311 -29.9835 -29.8301 -29.6784 -29.5038 -29.3457 -16.4914 -16.1129 -16.0804 -15.9565 -15.8749 -15.6966 -15.6506 -15.5656 -15.5148 -13.4271 -13.0716 -12.8367 -12.6814 -12.2731 -12.0565 -11.8610 -11.8100 -11.3408 -10.2908 -10.1994 -10.1498 -10.0989 -9.8994 -9.8652 -9.8223 -9.7771 -9.6513 2.8021 3.9775 4.4227 4.6572 5.0629 5.6193 6.5606 6.6433 7.3390 8.1251 8.4654 8.7795 8.8949 9.1064 9.4343 9.6191 9.9060 10.0760 22.2930 22.5657 23.0275 23.4527 23.5535 23.8756 24.0836 24.2586 24.6220 24.8495 25.4358 25.5974 26.0762 26.4778 26.7631 26.8953 27.2719 27.5500 27.7324 27.8699 28.4316 28.8535 29.1590 29.4015 30.4430 30.5967 30.9812 31.1772 31.6333 31.7865 32.0676 32.1237 32.4608 33.0049 33.2507 33.4653 34.0646 34.1422 35.4003 35.7162 38.1599 38.2482 39.0003 39.2176 40.2259 46.1793 47.3811 48.1434 48.1769 48.2407 48.3210 48.3348 48.3714 48.4214 48.4878 48.5757 48.5820 48.6577 48.6736 48.7135 48.8468 48.9415 48.9717 49.0210 49.1690 49.3262 49.4158 49.6004 49.9189 50.3396 51.5107 51.7902 52.0612 53.2423 53.5487 54.2531 54.2723 54.8463 54.8747 55.1631 55.5782 67.9486 68.7217 68.9254 69.4186 69.6902 70.0883 70.2523 70.4932 70.5296 73.2746 74.1113 74.2950 74.4552 74.8453 74.9656 75.1670 75.6835 75.7536 686.3258 688.6844 692.2815 692.7918 693.7984 695.0491 695.1849 696.3619 696.5930 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 -0.892419 0.468769 0.468989 0.456544 0.469363 0.449806 -0.896768 0.471097 -0.938549 0.447929 0.472030 0.442827 -0.899001 0.468481 -0.943169 0.446158 -0.945516 0.454226 -0.901700 0.470242 0.470375 -0.914680 0.464196 0.457628 -0.944499 0.448561 0.449080 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 8.8924 0.5312 0.5310 0.5435 0.5306 0.5502 8.8968 0.5289 8.9385 0.5521 0.5280 0.5572 8.8990 0.5315 8.9432 0.5538 8.9455 0.5458 8.9017 0.5298 0.5296 8.9147 0.5358 0.5424 8.9445 0.5514 0.5509 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 -0.8924 0.4688 0.4690 0.4565 0.4694 0.4498 -0.8968 0.4711 -0.9385 0.4479 0.4720 0.4428 -0.8990 0.4685 -0.9432 0.4462 -0.9455 0.4542 -0.9017 0.4702 0.4704 -0.9147 0.4642 0.4576 -0.9445 0.4486 0.4491 1.6905 0.8015 0.7653 0.8131 0.8067 0.8185 1.6852 0.7639 1.5975 0.8168 0.7982 0.8330 1.6898 0.7649 1.6028 0.8293 1.5982 0.8221 1.6849 0.7642 0.8052 1.6280 0.8085 0.7747 1.5924 0.8212 0.8210 1.6905 0.8015 0.7653 0.8131 0.8067 0.8185 1.6852 0.7639 1.5975 0.8168 0.7982 0.8330 1.6898 0.7649 1.6028 0.8293 1.5982 0.8221 1.6849 0.7642 0.8052 1.6280 0.8085 0.7747 1.5924 0.8212 0.8210 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6513 0.7641 0.1185 0.1223 0.1453 0.6923 0.1206 0.6167 0.1863 0.6995 0.7616 0.6460 0.7186 0.6815 0.1532 0.1477 0.1523 0.7636 0.1426 0.1250 0.6767 0.6653 0.1871 0.1581 0.7618 0.6155 0.6645 0.7760 0.6995 0.6966 0 1 0 2 0 5 0 25 1 6 3 14 3 18 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 10 18 11 24 12 13 12 22 12 26 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010744824 -686.525195105163 1.93938 0.22785 2.16723 -0.14230 -0.07435 -0.21665 -0.88458 -0.25613 -1.14071 2.45866 6.24942 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1827,.1385,.717;1.9759,.916,.1533;3.0997,.2518,.9859;-1.5603,.5102,-1.2852;-1.9591,-.5706,.4841;1.7825,-1.1657,-.5879;1.2978,2.149,-.9106;1.9124,2.6626,-1.4444;-.8718,2.5721,.9396;-.1342,2.638,.3126;.8264,1.5537,-1.536;-.5664,1.8942,1.5782;-1.7035,-1.2549,1.1573;-2.5194,-1.4913,1.6101;-2.2311,.6807,-.5974;-1.8424,1.4104,-.0703;1.412,-1.6918,-1.3195;.7776,-2.3057,-.8873;-.067,.2764,-2.3196;-.0577,.2553,-3.2816;.4592,-.5103,-2.0159;-.3986,-3.3128,-.0558;-.9156,-2.6064,.3896;.1124,-3.7162,.6527;.0488,.4671,2.5275;.8573,.3317,1.9998;-.5802,-.1797,2.1566; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 614.6310161372 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 3.169e-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 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1827,.1385,.717;1.9759,.916,.1533;3.0997,.2518,.9859;-1.5603,.5102,-1.2852;-1.9591,-.5706,.4841;1.7825,-1.1657,-.5879;1.2978,2.149,-.9106;1.9124,2.6626,-1.4444;-.8718,2.5721,.9396;-.1342,2.638,.3126;.8264,1.5537,-1.536;-.5664,1.8942,1.5782;-1.7035,-1.2549,1.1573;-2.5194,-1.4913,1.6101;-2.2311,.6807,-.5974;-1.8424,1.4104,-.0703;1.412,-1.6918,-1.3195;.7776,-2.3057,-.8873;-.067,.2764,-2.3196;-.0577,.2553,-3.2816;.4592,-.5103,-2.0159;-.3986,-3.3128,-.0558;-.9156,-2.6064,.3896;.1124,-3.7162,.6527;.0488,.4671,2.5275;.8573,.3317,1.9998;-.5802,-.1797,2.1566; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1934 GEPOL Volume 1038.8342 GEPOL Surface-area 815.0176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59801878 614.63101614 -1301.22903492 -2171.47575636 870.24672144 -0.07325563 -1368.85646224 682.25844346 2.00636060 44.999991232060 44.999991232060 89.999982464119 -45.097756251424 -4.024934688116 -49.122690939540 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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48.3711 48.4211 48.4875 48.5753 48.5819 48.6574 48.6733 48.7134 48.8465 48.9412 48.9713 49.0209 49.1687 49.3259 49.4154 49.6000 49.9187 50.3393 51.5105 51.7900 52.0608 53.2420 53.5485 54.2528 54.2720 54.8459 54.8743 55.1627 55.5779 67.9482 68.7213 68.9252 69.4181 69.6899 70.0880 70.2521 70.4929 70.5294 73.2745 74.1109 74.2948 74.4548 74.8450 74.9652 75.1669 75.6833 75.7529 686.3252 688.6834 692.2808 692.7912 693.7977 695.0484 695.1842 696.3617 696.5924 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 -0.892453 0.468784 0.468990 0.456550 0.469370 0.449804 -0.896786 0.471090 -0.938533 0.447927 0.472040 0.442839 -0.899038 0.468497 -0.943173 0.446161 -0.945511 0.454234 -0.901717 0.470251 0.470378 -0.914698 0.464190 0.457647 -0.944484 0.448553 0.449087 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 8.8925 0.5312 0.5310 0.5434 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