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:2.0197,.0211,-1.3271;1.7969,-.7251,-.7355;1.2287,.094,-1.8943;-1.1028,-.7686,1.79;-.4321,-2.2953,-.8257;-.4852,-.0882,-3.6277;.8075,1.5383,2.618;1.5338,1.4107,3.2359;-1.419,1.7204,-.7239;-.6019,1.8575,-.2322;1.2448,1.7685,1.7657;-1.1309,1.2332,-1.5216;-1.2573,-2.1746,-1.3333;-1.8295,-1.6929,-.7096;-.2693,-.938,2.2678;.1232,-.0461,2.4028;-.447,.0268,-2.6724;-.7706,-.8195,-2.2779;1.0603,-2.0366,.2483;.6175,-1.6429,1.0461;1.5738,-2.7847,.5678;-2.4393,-.4433,.5765;-3.3563,-.2874,.8226;-2.1336,.3846,.1404;2.0315,2.1658,.2903;2.0062,1.3838,-.3148;1.5153,2.8438,-.1563; 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 610.0337599869 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 3.174e-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 0.018 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:2.0197,.0211,-1.3271;1.7969,-.7251,-.7355;1.2287,.094,-1.8943;-1.1028,-.7686,1.79;-.4321,-2.2953,-.8257;-.4852,-.0882,-3.6277;.8075,1.5383,2.618;1.5338,1.4107,3.2359;-1.419,1.7204,-.7239;-.6019,1.8575,-.2322;1.2448,1.7685,1.7657;-1.1309,1.2332,-1.5216;-1.2573,-2.1746,-1.3333;-1.8295,-1.6929,-.7096;-.2693,-.938,2.2678;.1232,-.0461,2.4028;-.447,.0268,-2.6724;-.7706,-.8195,-2.2779;1.0603,-2.0366,.2483;.6175,-1.6429,1.0461;1.5738,-2.7847,.5678;-2.4393,-.4433,.5765;-3.3563,-.2874,.8226;-2.1336,.3846,.1404;2.0315,2.1658,.2903;2.0062,1.3838,-.3148;1.5153,2.8438,-.1563; 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 1951 GEPOL Volume 1046.4896 GEPOL Surface-area 831.4931 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -686.59328894 610.03375999 -1296.62704893 -2161.97138952 865.34434059 -0.06981251 -1368.86026557 682.26697663 2.00634108 45.000003701510 45.000003701510 90.000007403019 -45.099934541181 -4.023178538336 -49.123113079517 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 -530.2962 -530.2734 -530.2102 -530.1915 -530.0402 -529.9760 -529.9599 -529.8199 -529.7510 -30.5674 -30.2963 -30.2314 -30.1654 -29.9553 -29.8895 -29.7252 -29.4734 -29.3845 -16.2680 -16.1366 -16.0724 -15.9094 -15.8140 -15.7568 -15.6824 -15.6379 -15.5999 -13.5197 -13.0790 -12.8726 -12.5956 -12.3649 -11.9853 -11.8661 -11.6659 -11.2703 -10.1859 -10.1486 -10.0971 -10.0815 -9.9682 -9.9088 -9.8935 -9.7733 -9.7321 2.5783 3.8611 4.3031 4.4362 4.9960 6.2862 6.4335 6.5555 6.8374 8.0509 8.4836 8.7323 8.8642 9.2059 9.3051 9.7107 10.0288 10.2251 22.2341 22.3617 22.8036 23.1017 23.5459 23.8225 24.0957 24.4388 24.7234 24.9729 25.1844 25.4163 25.5627 26.1639 26.6047 26.7487 27.0711 27.2349 27.4621 28.0908 28.6126 29.0284 29.2057 29.2963 29.8181 30.3919 30.4266 31.3278 31.5364 31.8482 32.0818 32.3597 32.8362 33.1206 33.3824 33.8345 34.0010 34.3359 34.9762 35.7746 37.1302 37.8857 38.7848 39.0880 40.0896 46.2756 47.6044 47.9548 48.1201 48.2558 48.2800 48.3689 48.4311 48.4989 48.5376 48.5894 48.6143 48.6596 48.7267 48.7698 48.8778 48.9287 48.9568 49.0090 49.0728 49.2198 49.2357 49.4220 49.6537 49.9473 50.8533 52.1157 52.1332 53.1768 53.3565 53.8039 54.3184 54.4941 54.7512 55.2357 55.8773 67.4582 68.1531 68.7044 69.3747 69.4814 69.8007 69.9927 70.3841 71.0413 73.6274 74.2026 74.3772 74.6346 74.8750 75.3052 75.6700 75.8380 75.9131 686.5256 688.9039 690.8668 692.6690 694.0862 694.6112 695.8741 696.1883 696.7253 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 -0.945171 0.455106 0.451763 0.452951 0.453581 0.470582 -0.919843 0.457251 -0.907602 0.452411 0.462794 0.463873 -0.932597 0.452224 -0.952387 0.453854 -0.901440 0.464721 -0.904788 0.467339 0.466374 -0.898438 0.468404 0.465607 -0.918930 0.462207 0.460155 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 8.9452 0.5449 0.5482 0.5470 0.5464 0.5294 8.9198 0.5427 8.9076 0.5476 0.5372 0.5361 8.9326 0.5478 8.9524 0.5461 8.9014 0.5353 8.9048 0.5327 0.5336 8.8984 0.5316 0.5344 8.9189 0.5378 0.5398 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 -0.9452 0.4551 0.4518 0.4530 0.4536 0.4706 -0.9198 0.4573 -0.9076 0.4524 0.4628 0.4639 -0.9326 0.4522 -0.9524 0.4539 -0.9014 0.4647 -0.9048 0.4673 0.4664 -0.8984 0.4684 0.4656 -0.9189 0.4622 0.4602 1.5999 0.8163 0.8185 0.8167 0.8164 0.7645 1.6199 0.7746 1.6378 0.7923 0.8127 0.8068 1.6142 0.8155 1.5909 0.8223 1.6812 0.8101 1.6773 0.8091 0.7675 1.6818 0.7660 0.8076 1.6274 0.8155 0.7740 1.5999 0.8163 0.8185 0.8167 0.8164 0.7645 1.6199 0.7746 1.6378 0.7923 0.8127 0.8068 1.6142 0.8155 1.5909 0.8223 1.6812 0.8101 1.6773 0.8091 0.7675 1.6818 0.7660 0.8076 1.6274 0.8155 0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6850 0.6941 0.1732 0.1317 0.1241 0.6918 0.1246 0.6934 0.1237 0.7612 0.7760 0.6533 0.1589 0.7607 0.6809 0.1604 0.1584 0.1254 0.7027 0.1739 0.1138 0.6637 0.1881 0.6323 0.6172 0.7651 0.7639 0.6436 0.6412 0.7698 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010640215 -686.523862498028 -0.31371 -0.16418 -0.47788 0.05449 0.05132 0.10581 -0.34353 -0.16563 -0.50916 0.70627 1.79519 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:2.0225,.0189,-1.3267;1.7978,-.7258,-.7341;1.2334,.0939,-1.8956;-1.1036,-.7693,1.7903;-.4335,-2.2951,-.8253;-.5011,-.0768,-3.6264;.8075,1.539,2.6162;1.5331,1.4104,3.2347;-1.4205,1.717,-.7246;-.607,1.865,-.2308;1.2453,1.7682,1.764;-1.1246,1.233,-1.5203;-1.2588,-2.1736,-1.3323;-1.8297,-1.6891,-.7096;-.2695,-.9373,2.2676;.1225,-.0452,2.4013;-.4382,.0246,-2.6712;-.756,-.8253,-2.2799;1.0601,-2.0372,.2491;.6147,-1.6454,1.0463;1.5731,-2.7855,.5688;-2.4397,-.4435,.5793;-3.357,-.2908,.826;-2.1378,.3838,.1385;2.0313,2.166,.2886;2.007,1.3832,-.3156;1.5131,2.842,-.1585; 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 610.0771948987 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 3.170e-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:2.0225,.0189,-1.3267;1.7978,-.7258,-.7341;1.2334,.0939,-1.8956;-1.1036,-.7693,1.7903;-.4335,-2.2951,-.8253;-.5011,-.0768,-3.6264;.8075,1.539,2.6162;1.5331,1.4104,3.2347;-1.4205,1.717,-.7246;-.607,1.865,-.2308;1.2453,1.7682,1.764;-1.1246,1.233,-1.5203;-1.2588,-2.1736,-1.3323;-1.8297,-1.6891,-.7096;-.2695,-.9373,2.2676;.1225,-.0452,2.4013;-.4382,.0246,-2.6712;-.756,-.8253,-2.2799;1.0601,-2.0372,.2491;.6147,-1.6454,1.0463;1.5731,-2.7855,.5688;-2.4397,-.4435,.5793;-3.357,-.2908,.826;-2.1378,.3838,.1385;2.0313,2.166,.2886;2.007,1.3832,-.3156;1.5131,2.842,-.1585; 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 1948 GEPOL Volume 1046.3208 GEPOL Surface-area 831.2363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59336394 610.07719490 -1296.67055884 -2162.06826555 865.39770671 -0.06980399 -1368.86421790 682.27085396 2.00633548 45.000010131352 45.000010131352 90.000020262704 -45.100528273966 -4.023256977441 -49.123785251407 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 -530.3001 -530.2730 -530.2061 -530.1897 -530.0397 -529.9746 -529.9586 -529.8148 -529.7475 -30.5687 -30.2966 -30.2332 -30.1660 -29.9566 -29.8888 -29.7262 -29.4731 -29.3835 -16.2651 -16.1399 -16.0728 -15.9138 -15.8152 -15.7665 -15.6870 -15.6367 -15.6047 -13.5203 -13.0796 -12.8641 -12.5947 -12.3658 -11.9890 -11.8578 -11.6682 -11.2656 -10.1899 -10.1458 -10.0967 -10.0814 -9.9680 -9.9085 -9.8933 -9.7718 -9.7302 2.5812 3.8595 4.3062 4.4377 4.9966 6.2918 6.4336 6.5618 6.8432 8.0555 8.4839 8.7427 8.8722 9.2108 9.3003 9.7180 10.0375 10.2297 22.2334 22.3688 22.8020 23.1083 23.5341 23.8301 24.0976 24.4393 24.7225 24.9742 25.1789 25.4116 25.5685 26.1663 26.6011 26.7536 27.0642 27.2339 27.4581 28.0977 28.6035 29.0285 29.2109 29.2984 29.8250 30.3927 30.4257 31.3344 31.5412 31.8555 32.0850 32.3602 32.8484 33.1109 33.3507 33.8396 34.0035 34.3248 34.9472 35.7835 37.1235 37.8866 38.7633 39.0813 40.0921 46.2777 47.6078 47.9552 48.1200 48.2584 48.2806 48.3720 48.4372 48.5056 48.5334 48.5854 48.6113 48.6604 48.7203 48.7693 48.8759 48.9239 48.9553 49.0080 49.0735 49.2184 49.2278 49.4254 49.6476 49.9589 50.8567 52.1151 52.1576 53.2057 53.3607 53.8036 54.3157 54.5012 54.7303 55.2426 55.8664 67.4660 68.1686 68.7089 69.3866 69.5051 69.8371 70.0011 70.4006 71.0649 73.5958 74.2431 74.3821 74.6073 74.9028 75.3372 75.6696 75.8433 75.9339 686.5273 688.9103 690.8736 692.6759 694.0724 694.6236 695.8747 696.1897 696.7294 -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 -0.945471 0.455054 0.452176 0.453056 0.453591 0.470524 -0.919889 0.457248 -0.907589 0.452575 0.462797 0.463657 -0.932669 0.452089 -0.952545 0.453797 -0.901046 0.464765 -0.904876 0.467343 0.466325 -0.898529 0.468419 0.465866 -0.918937 0.462101 0.460170 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9455 0.5449 0.5478 0.5469 0.5464 0.5295 8.9199 0.5428 8.9076 0.5474 0.5372 0.5363 8.9327 0.5479 8.9525 0.5462 8.9010 0.5352 8.9049 0.5327 0.5337 8.8985 0.5316 0.5341 8.9189 0.5379 0.5398 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9455 0.4551 0.4522 0.4531 0.4536 0.4705 -0.9199 0.4572 -0.9076 0.4526 0.4628 0.4637 -0.9327 0.4521 -0.9525 0.4538 -0.9010 0.4648 -0.9049 0.4673 0.4663 -0.8985 0.4684 0.4659 -0.9189 0.4621 0.4602 1.5996 0.8164 0.8182 0.8167 0.8163 0.7645 1.6198 0.7746 1.6377 0.7920 0.8127 0.8071 1.6139 0.8158 1.5907 0.8223 1.6818 0.8100 1.6771 0.8091 0.7676 1.6819 0.7660 0.8073 1.6274 0.8156 0.7740 1.5996 0.8164 0.8182 0.8167 0.8163 0.7645 1.6198 0.7746 1.6377 0.7920 0.8127 0.8071 1.6139 0.8158 1.5907 0.8223 1.6818 0.8100 1.6771 0.8091 0.7676 1.6819 0.7660 0.8073 1.6274 0.8156 0.7740 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6850 0.6937 0.1732 0.1317 0.1241 0.6915 0.1248 0.6934 0.1236 0.7613 0.7760 0.6533 0.1589 0.7608 0.6809 0.1605 0.1585 0.1259 0.7026 0.1737 0.1141 0.6638 0.1882 0.6324 0.6172 0.7652 0.7638 0.6433 0.6414 0.7698 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010638193 -686.523931713056 -0.33262 -0.16656 -0.49919 0.06933 0.05324 0.12256 -0.34812 -0.16743 -0.51555 0.72801 1.85046 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:2.0366,.0102,-1.322;1.8049,-.7317,-.7292;1.2573,.0871,-1.9032;-1.1073,-.7708,1.7889;-.435,-2.2975,-.8221;-.549,-.04,-3.6222;.8071,1.5397,2.6094;1.5307,1.4098,3.2297;-1.4289,1.7093,-.7291;-.6262,1.8866,-.2271;1.246,1.7693,1.7581;-1.1124,1.2223,-1.5136;-1.2572,-2.1695,-1.3321;-1.8277,-1.6809,-.7121;-.2729,-.9369,2.2665;.1195,-.0449,2.3974;-.4007,.0196,-2.6676;-.7447,-.8229,-2.2827;1.0593,-2.0408,.2527;.6124,-1.6457,1.0473;1.5695,-2.7893,.5763;-2.4412,-.4458,.5823;-3.3584,-.3002,.8334;-2.1431,.3848,.1432;2.0303,2.1672,.2824;2.0105,1.3808,-.3172;1.505,2.8352,-.1679; 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 610.0897795064 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.168e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0366,.0102,-1.322;1.8049,-.7317,-.7292;1.2573,.0871,-1.9032;-1.1073,-.7708,1.7889;-.435,-2.2975,-.8221;-.549,-.04,-3.6222;.8071,1.5397,2.6094;1.5307,1.4098,3.2297;-1.4289,1.7093,-.7291;-.6262,1.8866,-.2271;1.246,1.7693,1.7581;-1.1124,1.2223,-1.5136;-1.2572,-2.1695,-1.3321;-1.8277,-1.6809,-.7121;-.2729,-.9369,2.2665;.1195,-.0449,2.3974;-.4007,.0196,-2.6676;-.7447,-.8229,-2.2827;1.0593,-2.0408,.2527;.6124,-1.6457,1.0473;1.5695,-2.7893,.5763;-2.4412,-.4458,.5823;-3.3584,-.3002,.8334;-2.1431,.3848,.1432;2.0303,2.1672,.2824;2.0105,1.3808,-.3172;1.505,2.8352,-.1679; 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 1948 GEPOL Volume 1045.9281 GEPOL Surface-area 830.7333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59345609 610.08977951 -1296.68323559 -2162.13028335 865.44704776 -0.06996266 -1368.85811927 682.26466319 2.00634474 45.000012436626 45.000012436626 90.000024873253 -45.100001744974 -4.023303481858 -49.123305226832 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 -530.3029 -530.2702 -530.2107 -530.1851 -530.0387 -529.9721 -529.9536 -529.8019 -529.7442 -30.5617 -30.2948 -30.2219 -30.1652 -29.9539 -29.8827 -29.7217 -29.4673 -29.3784 -16.2344 -16.1413 -16.0712 -15.9197 -15.8147 -15.7730 -15.6963 -15.6370 -15.6170 -13.5204 -13.0849 -12.8293 -12.5959 -12.3648 -12.0067 -11.8283 -11.6778 -11.2483 -10.1892 -10.1432 -10.0932 -10.0815 -9.9658 -9.9060 -9.8923 -9.7663 -9.7254 2.5829 3.8517 4.2907 4.4396 4.9885 6.2928 6.4250 6.5767 6.8527 8.0623 8.4885 8.7520 8.8913 9.2204 9.2887 9.7377 10.0485 10.2396 22.2265 22.3890 22.8125 23.1134 23.4908 23.8354 24.1225 24.4488 24.7146 24.9787 25.1683 25.3825 25.5664 26.1668 26.5820 26.7451 27.0479 27.2387 27.4256 28.1093 28.5823 29.0315 29.2212 29.2835 29.8365 30.4084 30.4430 31.3332 31.5603 31.8640 32.0914 32.3388 32.8777 33.0805 33.2971 33.8373 34.0091 34.2888 34.8763 35.8075 37.0949 37.8838 38.7155 39.0505 40.0908 46.2822 47.6163 47.9572 48.1274 48.2682 48.2841 48.3774 48.4457 48.5210 48.5249 48.5719 48.6102 48.6622 48.7189 48.7722 48.8784 48.9106 48.9564 49.0085 49.0758 49.2016 49.2232 49.4360 49.6267 49.9940 50.8540 52.1138 52.1986 53.2690 53.3939 53.7949 54.2974 54.5001 54.6839 55.2508 55.8397 67.4859 68.1791 68.7208 69.3975 69.5234 69.7842 70.0050 70.4033 71.0990 73.6562 74.1631 74.3965 74.5231 74.9600 75.4010 75.6776 75.8583 75.9657 686.5160 688.9200 690.8720 692.7185 694.0532 694.6388 695.8847 696.1897 696.7324 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 -0.946501 0.454882 0.453566 0.453259 0.453445 0.470459 -0.920063 0.457242 -0.907973 0.453320 0.462756 0.462693 -0.933042 0.451972 -0.952930 0.453705 -0.899296 0.464865 -0.905005 0.467289 0.466187 -0.898578 0.468517 0.466380 -0.919102 0.461766 0.460187 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 8.9465 0.5451 0.5464 0.5467 0.5466 0.5295 8.9201 0.5428 8.9080 0.5467 0.5372 0.5373 8.9330 0.5480 8.9529 0.5463 8.8993 0.5351 8.9050 0.5327 0.5338 8.8986 0.5315 0.5336 8.9191 0.5382 0.5398 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 -0.9465 0.4549 0.4536 0.4533 0.4534 0.4705 -0.9201 0.4572 -0.9080 0.4533 0.4628 0.4627 -0.9330 0.4520 -0.9529 0.4537 -0.8993 0.4649 -0.9050 0.4673 0.4662 -0.8986 0.4685 0.4664 -0.9191 0.4618 0.4602 1.5985 0.8166 0.8170 0.8167 0.8164 0.7647 1.6194 0.7747 1.6369 0.7909 0.8128 0.8085 1.6131 0.8161 1.5903 0.8224 1.6848 0.8097 1.6768 0.8092 0.7677 1.6823 0.7659 0.8067 1.6269 0.8160 0.7740 1.5985 0.8166 0.8170 0.8167 0.8164 0.7647 1.6194 0.7747 1.6369 0.7909 0.8128 0.8085 1.6131 0.8161 1.5903 0.8224 1.6848 0.8097 1.6768 0.8092 0.7677 1.6823 0.7659 0.8067 1.6269 0.8160 0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6853 0.6923 0.1733 0.1317 0.1243 0.6906 0.1257 0.6938 0.1234 0.7615 0.7759 0.6531 0.1587 0.7611 0.6801 0.1606 0.1587 0.1281 0.7022 0.1729 0.1146 0.6640 0.1884 0.6329 0.6170 0.7653 0.7636 0.6424 0.6418 0.7697 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010629073 -686.523982367174 -0.42664 -0.17232 -0.59896 0.12169 0.05733 0.17902 -0.33978 -0.17284 -0.51262 0.80845 2.05491 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:2.0385,.0094,-1.3216;1.8068,-.7328,-.729;1.2592,.0849,-1.9036;-1.1076,-.7704,1.7883;-.4351,-2.297,-.8232;-.5444,-.0393,-3.6189;.8072,1.5396,2.6083;1.5311,1.4098,3.2283;-1.4316,1.711,-.7285;-.6294,1.8865,-.2255;1.246,1.7692,1.7568;-1.1153,1.2205,-1.5117;-1.2574,-2.1683,-1.3327;-1.8278,-1.6812,-.7114;-.2735,-.9371,2.2664;.1195,-.0453,2.3971;-.4045,.0236,-2.6674;-.7415,-.8209,-2.2811;1.0592,-2.0415,.2532;.6127,-1.6458,1.0478;1.5689,-2.7902,.577;-2.4411,-.4458,.5819;-3.3582,-.3001,.8334;-2.1431,.3846,.1429;2.0302,2.1674,.2809;2.0118,1.3802,-.3176;1.5038,2.8342,-.1704; 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 610.0494199413 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 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0385,.0094,-1.3216;1.8068,-.7328,-.729;1.2592,.0849,-1.9036;-1.1076,-.7704,1.7883;-.4351,-2.297,-.8232;-.5444,-.0393,-3.6189;.8072,1.5396,2.6083;1.5311,1.4098,3.2283;-1.4316,1.711,-.7285;-.6294,1.8865,-.2255;1.246,1.7692,1.7568;-1.1153,1.2205,-1.5117;-1.2574,-2.1683,-1.3327;-1.8278,-1.6812,-.7114;-.2735,-.9371,2.2664;.1195,-.0453,2.3971;-.4045,.0236,-2.6674;-.7415,-.8209,-2.2811;1.0592,-2.0415,.2532;.6127,-1.6458,1.0478;1.5689,-2.7902,.577;-2.4411,-.4458,.5819;-3.3582,-.3001,.8334;-2.1431,.3846,.1429;2.0302,2.1674,.2809;2.0118,1.3802,-.3176;1.5038,2.8342,-.1704; 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 1950 GEPOL Volume 1045.9502 GEPOL Surface-area 830.8419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59346439 610.04941994 -1296.64288433 -2162.03840534 865.39552101 -0.06992149 -1368.86769738 682.27423299 2.00633064 45.000012515397 45.000012515397 90.000025030794 -45.101021577874 -4.023342801546 -49.124364379420 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 -530.3262 -530.2735 -530.2036 -530.1843 -530.0376 -529.9717 -529.9533 -529.8075 -529.7430 -30.5699 -30.2941 -30.2382 -30.1636 -29.9535 -29.8849 -29.7263 -29.4702 -29.3792 -16.2614 -16.1487 -16.0700 -15.9206 -15.8151 -15.7751 -15.6944 -15.6360 -15.6151 -13.5204 -13.0836 -12.8362 -12.5968 -12.3644 -12.0053 -11.8335 -11.6782 -11.2525 -10.2008 -10.1447 -10.0927 -10.0816 -9.9662 -9.9074 -9.8921 -9.7676 -9.7262 2.5836 3.8532 4.3015 4.4385 4.9940 6.2886 6.4298 6.5739 6.8572 8.0670 8.4859 8.7549 8.8850 9.2212 9.2873 9.7305 10.0484 10.2367 22.2340 22.3915 22.8124 23.1113 23.5001 23.8373 24.1189 24.4549 24.7165 24.9798 25.1703 25.3867 25.5759 26.1701 26.5829 26.7390 27.0577 27.2476 27.4216 28.1066 28.5846 29.0330 29.2187 29.2771 29.8419 30.4100 30.4360 31.3367 31.5601 31.8420 32.0907 32.3408 32.8820 33.0958 33.3088 33.8354 34.0102 34.2828 34.8857 35.8089 37.0851 37.8816 38.7143 39.0433 40.1083 46.2813 47.6090 47.9580 48.1247 48.2635 48.2848 48.3741 48.4421 48.5134 48.5164 48.5688 48.6081 48.6623 48.7154 48.7728 48.8779 48.9126 48.9560 49.0067 49.0761 49.2062 49.2237 49.4346 49.6232 49.9876 50.8509 52.1152 52.1946 53.2616 53.3836 53.7935 54.3006 54.5041 54.6779 55.2427 55.8451 67.5224 68.1854 68.7141 69.4019 69.5296 69.8508 70.0017 70.3919 71.1027 73.6781 74.2066 74.4038 74.5121 74.9436 75.3737 75.6795 75.8531 75.9497 686.5152 688.9159 690.8765 692.7139 694.0617 694.6391 695.8818 696.1808 696.7295 -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 -0.946004 0.454939 0.453470 0.453269 0.453436 0.470634 -0.920045 0.457236 -0.907962 0.453244 0.462740 0.462879 -0.932937 0.451993 -0.952916 0.453675 -0.900218 0.465173 -0.905018 0.467237 0.466155 -0.898669 0.468586 0.466316 -0.919137 0.461755 0.460171 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 8.9460 0.5451 0.5465 0.5467 0.5466 0.5294 8.9200 0.5428 8.9080 0.5468 0.5373 0.5371 8.9329 0.5480 8.9529 0.5463 8.9002 0.5348 8.9050 0.5328 0.5338 8.8987 0.5314 0.5337 8.9191 0.5382 0.5398 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 -0.9460 0.4549 0.4535 0.4533 0.4534 0.4706 -0.9200 0.4572 -0.9080 0.4532 0.4627 0.4629 -0.9329 0.4520 -0.9529 0.4537 -0.9002 0.4652 -0.9050 0.4672 0.4662 -0.8987 0.4686 0.4663 -0.9191 0.4618 0.4602 1.5991 0.8165 0.8169 0.8167 0.8163 0.7644 1.6194 0.7747 1.6370 0.7909 0.8128 0.8083 1.6133 0.8161 1.5904 0.8224 1.6836 0.8095 1.6767 0.8093 0.7677 1.6822 0.7659 0.8068 1.6268 0.8160 0.7741 1.5991 0.8165 0.8169 0.8167 0.8163 0.7644 1.6194 0.7747 1.6370 0.7909 0.8128 0.8083 1.6133 0.8161 1.5904 0.8224 1.6836 0.8095 1.6767 0.8093 0.7677 1.6822 0.7659 0.8068 1.6268 0.8160 0.7741 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6853 0.6930 0.1732 0.1316 0.1235 0.6906 0.1257 0.6939 0.1234 0.7613 0.7759 0.6532 0.1587 0.7612 0.6798 0.1609 0.1587 0.1282 0.7022 0.1731 0.1146 0.6641 0.1884 0.6325 0.6170 0.7654 0.7635 0.6422 0.6418 0.7697 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010628324 -686.524022551626 -0.41304 -0.17120 -0.58423 0.10865 0.05628 0.16492 -0.33453 -0.17358 -0.50811 0.79164 2.01220 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:2.0521,.0027,-1.3184;1.815,-.7374,-.7253;1.276,.078,-1.9054;-1.1098,-.7701,1.7865;-.435,-2.2956,-.8246;-.564,-.0186,-3.609;.8069,1.5403,2.6026;1.5307,1.4104,3.2227;-1.4403,1.7095,-.7289;-.6443,1.8949,-.2197;1.2458,1.7692,1.7508;-1.1131,1.2138,-1.5061;-1.2569,-2.1646,-1.3344;-1.8269,-1.6788,-.7118;-.2762,-.9366,2.266;.1175,-.0447,2.3946;-.3959,.0295,-2.6633;-.7314,-.8156,-2.2776;1.0592,-2.0442,.2564;.6107,-1.6486,1.0501;1.5667,-2.794,.5816;-2.4416,-.4474,.5825;-3.3587,-.3041,.8353;-2.1465,.3827,.1412;2.0294,2.168,.2743;2.017,1.3775,-.32;1.498,2.8287,-.1806; 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 609.9573349095 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.168e-02 Time for diagonalization 0.009 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:2.0521,.0027,-1.3184;1.815,-.7374,-.7253;1.276,.078,-1.9054;-1.1098,-.7701,1.7865;-.435,-2.2956,-.8246;-.564,-.0186,-3.609;.8069,1.5403,2.6026;1.5307,1.4104,3.2227;-1.4403,1.7095,-.7289;-.6443,1.8949,-.2197;1.2458,1.7692,1.7508;-1.1131,1.2138,-1.5061;-1.2569,-2.1646,-1.3344;-1.8269,-1.6788,-.7118;-.2762,-.9366,2.266;.1175,-.0447,2.3946;-.3959,.0295,-2.6633;-.7314,-.8156,-2.2776;1.0592,-2.0442,.2564;.6107,-1.6486,1.0501;1.5667,-2.794,.5816;-2.4416,-.4474,.5825;-3.3587,-.3041,.8353;-2.1465,.3827,.1412;2.0294,2.168,.2743;2.017,1.3775,-.32;1.498,2.8287,-.1806; 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 1949 GEPOL Volume 1045.7709 GEPOL Surface-area 830.9538 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59347205 609.95733491 -1296.55080696 -2161.84609578 865.29528882 -0.07001744 -1368.86663324 682.27316119 2.00633223 45.000009309513 45.000009309513 90.000018619026 -45.100962187008 -4.023338971653 -49.124301158660 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 -530.3158 -530.2716 -530.2048 -530.1830 -530.0373 -529.9721 -529.9539 -529.8190 -529.7415 -30.5717 -30.2917 -30.2433 -30.1601 -29.9491 -29.8854 -29.7263 -29.4725 -29.3777 -16.2702 -16.1538 -16.0659 -15.9211 -15.8130 -15.7738 -15.6940 -15.6328 -15.6130 -13.5186 -13.0835 -12.8311 -12.5964 -12.3648 -12.0089 -11.8305 -11.6820 -11.2527 -10.2028 -10.1431 -10.0915 -10.0798 -9.9657 -9.9073 -9.8923 -9.7701 -9.7260 2.5836 3.8510 4.3086 4.4372 4.9985 6.2767 6.4326 6.5743 6.8669 8.0722 8.4789 8.7614 8.8794 9.2321 9.2800 9.7262 10.0537 10.2341 22.2381 22.4028 22.8174 23.1062 23.4998 23.8416 24.1262 24.4620 24.7166 24.9811 25.1670 25.3833 25.5892 26.1750 26.5779 26.7232 27.0653 27.2646 27.4025 28.1071 28.5838 29.0303 29.2153 29.2632 29.8683 30.4188 30.4487 31.3457 31.5696 31.7996 32.0958 32.3369 32.9026 33.1083 33.3082 33.8315 34.0128 34.2618 34.8719 35.8245 37.0566 37.8717 38.6915 39.0164 40.1394 46.2845 47.6003 47.9599 48.1261 48.2638 48.2873 48.3720 48.4444 48.5067 48.5167 48.5639 48.6075 48.6647 48.7136 48.7748 48.8787 48.9111 48.9568 49.0042 49.0778 49.2032 49.2296 49.4358 49.6071 49.9846 50.8460 52.1133 52.2099 53.2706 53.3851 53.7907 54.2922 54.5080 54.6494 55.2306 55.8453 67.5890 68.1981 68.6989 69.4003 69.5467 69.8975 69.9976 70.3500 71.1277 73.7159 74.2282 74.4367 74.4888 74.9186 75.3477 75.6780 75.8399 75.9390 686.5130 688.9124 690.8760 692.7472 694.0759 694.6506 695.8917 696.1588 696.7263 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 -0.945299 0.455019 0.453456 0.453390 0.453353 0.470758 -0.920078 0.457238 -0.908705 0.453550 0.462715 0.462689 -0.932934 0.451994 -0.953156 0.453591 -0.899547 0.465093 -0.905131 0.467155 0.466052 -0.898766 0.468613 0.466470 -0.919304 0.461643 0.460140 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 8.9453 0.5450 0.5465 0.5466 0.5466 0.5292 8.9201 0.5428 8.9087 0.5465 0.5373 0.5373 8.9329 0.5480 8.9532 0.5464 8.8995 0.5349 8.9051 0.5328 0.5339 8.8988 0.5314 0.5335 8.9193 0.5384 0.5399 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 -0.9453 0.4550 0.4535 0.4534 0.4534 0.4708 -0.9201 0.4572 -0.9087 0.4535 0.4627 0.4627 -0.9329 0.4520 -0.9532 0.4536 -0.8995 0.4651 -0.9051 0.4672 0.4661 -0.8988 0.4686 0.4665 -0.9193 0.4616 0.4601 1.5999 0.8164 0.8166 0.8166 0.8163 0.7643 1.6193 0.7747 1.6362 0.7903 0.8128 0.8088 1.6133 0.8162 1.5901 0.8225 1.6847 0.8096 1.6764 0.8093 0.7678 1.6823 0.7659 0.8067 1.6263 0.8161 0.7741 1.5999 0.8164 0.8166 0.8166 0.8163 0.7643 1.6193 0.7747 1.6362 0.7903 0.8128 0.8088 1.6133 0.8162 1.5901 0.8225 1.6847 0.8096 1.6764 0.8093 0.7678 1.6823 0.7659 0.8067 1.6263 0.8161 0.7741 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6853 0.6940 0.1731 0.1315 0.1223 0.6900 0.1262 0.6942 0.1231 0.7613 0.7759 0.6531 0.1586 0.7615 0.6780 0.1615 0.1587 0.1304 0.7021 0.1730 0.1148 0.6642 0.1885 0.6327 0.6171 0.7655 0.7635 0.6415 0.6421 0.7697 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010622966 -686.524057062672 -0.43750 -0.17106 -0.60856 0.11084 0.05683 0.16767 -0.32534 -0.17860 -0.50394 0.80772 2.05306 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:2.0695,-.0062,-1.3151;1.8256,-.7438,-.7213;1.2934,.0749,-1.9;-1.1125,-.7698,1.7837;-.4328,-2.2946,-.8256;-.5849,.0067,-3.5942;.8059,1.5412,2.5951;1.5303,1.4122,3.2148;-1.4462,1.7077,-.7286;-.6543,1.8944,-.2144;1.2443,1.7701,1.7431;-1.1121,1.212,-1.5037;-1.2532,-2.1621,-1.3372;-1.825,-1.6792,-.7138;-.2798,-.9359,2.2653;.1144,-.044,2.3918;-.3913,.0385,-2.6529;-.7301,-.8068,-2.2707;1.0598,-2.0467,.2602;.6099,-1.6495,1.0524;1.5637,-2.7981,.5874;-2.4431,-.4505,.5805;-3.3602,-.3086,.8343;-2.1499,.3808,.1403;2.0281,2.1683,.2658;2.0245,1.3735,-.323;1.4907,2.8205,-.1944; 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 610.0030379475 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.168e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0695,-.0062,-1.3151;1.8256,-.7438,-.7213;1.2934,.0749,-1.9;-1.1125,-.7698,1.7837;-.4328,-2.2946,-.8256;-.5849,.0067,-3.5942;.8059,1.5412,2.5951;1.5303,1.4122,3.2148;-1.4462,1.7077,-.7286;-.6543,1.8944,-.2144;1.2443,1.7701,1.7431;-1.1121,1.212,-1.5037;-1.2532,-2.1621,-1.3372;-1.825,-1.6792,-.7138;-.2798,-.9359,2.2653;.1144,-.044,2.3918;-.3913,.0385,-2.6529;-.7301,-.8068,-2.2707;1.0598,-2.0467,.2602;.6099,-1.6495,1.0524;1.5637,-2.7981,.5874;-2.4431,-.4505,.5805;-3.3602,-.3086,.8343;-2.1499,.3808,.1403;2.0281,2.1683,.2658;2.0245,1.3735,-.323;1.4907,2.8205,-.1944; 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 1948 GEPOL Volume 1045.4758 GEPOL Surface-area 830.8834 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59351125 610.00303795 -1296.59654919 -2161.92199574 865.32544655 -0.07011231 -1368.86830931 682.27479806 2.00632987 45.000004374220 45.000004374220 90.000008748441 -45.101124943085 -4.023376896862 -49.124501839947 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 -530.3191 -530.2713 -530.1885 -530.1822 -530.0368 -529.9724 -529.9563 -529.8325 -529.7409 -30.5746 -30.2919 -30.2449 -30.1585 -29.9457 -29.8892 -29.7262 -29.4798 -29.3777 -16.2674 -16.1526 -16.0627 -15.9200 -15.8104 -15.7717 -15.6949 -15.6320 -15.6143 -13.5202 -13.0832 -12.8324 -12.6003 -12.3652 -12.0120 -11.8348 -11.6843 -11.2561 -10.2063 -10.1429 -10.0908 -10.0715 -9.9653 -9.9090 -9.8938 -9.7752 -9.7264 2.5836 3.8520 4.3100 4.4364 5.0024 6.2713 6.4334 6.5745 6.8774 8.0793 8.4710 8.7726 8.8705 9.2476 9.2768 9.7213 10.0568 10.2316 22.2280 22.4051 22.8219 23.0949 23.5040 23.8420 24.1314 24.4533 24.7143 24.9789 25.1704 25.3820 25.5975 26.1781 26.5743 26.7199 27.0721 27.2807 27.3873 28.1086 28.5839 29.0231 29.2048 29.2556 29.9007 30.4203 30.4922 31.3544 31.5732 31.7567 32.1046 32.3407 32.9220 33.1055 33.3069 33.8298 34.0181 34.2561 34.8536 35.8457 37.0704 37.8644 38.6801 38.9941 40.1563 46.2956 47.5930 47.9576 48.1308 48.2597 48.2878 48.3653 48.4444 48.4969 48.5202 48.5653 48.6059 48.6653 48.7130 48.7763 48.8816 48.9059 48.9575 48.9977 49.0792 49.2070 49.2334 49.4343 49.5955 49.9743 50.8354 52.1078 52.2226 53.2663 53.3863 53.7939 54.2868 54.5006 54.6303 55.2103 55.8464 67.6677 68.2027 68.6807 69.3911 69.5522 69.9048 69.9872 70.3056 71.1466 73.7817 74.2005 74.4595 74.5611 74.8811 75.3277 75.6742 75.8333 75.9225 686.5145 688.9108 690.8804 692.7738 694.0962 694.6621 695.9089 696.1394 696.7259 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 -0.944155 0.455132 0.453359 0.453425 0.453321 0.470799 -0.920063 0.457238 -0.909589 0.453420 0.462736 0.462661 -0.932786 0.452081 -0.953287 0.453558 -0.899427 0.465197 -0.905145 0.467080 0.465998 -0.898873 0.468609 0.466469 -0.919320 0.461480 0.460082 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9442 0.5449 0.5466 0.5466 0.5467 0.5292 8.9201 0.5428 8.9096 0.5466 0.5373 0.5373 8.9328 0.5479 8.9533 0.5464 8.8994 0.5348 8.9051 0.5329 0.5340 8.8989 0.5314 0.5335 8.9193 0.5385 0.5399 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9442 0.4551 0.4534 0.4534 0.4533 0.4708 -0.9201 0.4572 -0.9096 0.4534 0.4627 0.4627 -0.9328 0.4521 -0.9533 0.4536 -0.8994 0.4652 -0.9051 0.4671 0.4660 -0.8989 0.4686 0.4665 -0.9193 0.4615 0.4601 1.6013 0.8163 0.8162 0.8167 0.8163 0.7642 1.6193 0.7747 1.6352 0.7902 0.8128 0.8092 1.6136 0.8161 1.5900 0.8225 1.6851 0.8096 1.6762 0.8094 0.7678 1.6823 0.7659 0.8068 1.6261 0.8162 0.7743 1.6013 0.8163 0.8162 0.8167 0.8163 0.7642 1.6193 0.7747 1.6352 0.7902 0.8128 0.8092 1.6136 0.8161 1.5900 0.8225 1.6851 0.8096 1.6762 0.8094 0.7678 1.6823 0.7659 0.8068 1.6261 0.8162 0.7743 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6854 0.6959 0.1730 0.1314 0.1201 0.6896 0.1266 0.6944 0.1230 0.7613 0.7759 0.6532 0.1584 0.7619 0.6757 0.1622 0.1586 0.1332 0.7019 0.1733 0.1149 0.6644 0.1886 0.6324 0.6171 0.7655 0.7635 0.6409 0.6424 0.7697 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010623966 -686.524090699780 -0.46981 -0.16683 -0.63664 0.11850 0.05358 0.17208 -0.31589 -0.18122 -0.49710 0.82585 2.09915 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:2.0913,-.0176,-1.3071;1.8396,-.7541,-.7152;1.3199,.0681,-1.896;-1.1172,-.7699,1.7805;-.429,-2.2936,-.8274;-.6188,.0474,-3.5718;.8038,1.5438,2.583;1.5288,1.4154,3.202;-1.4507,1.7056,-.7252;-.6627,1.8935,-.2048;1.2418,1.7709,1.7304;-1.1095,1.2053,-1.4955;-1.2477,-2.1589,-1.3411;-1.8225,-1.6808,-.7167;-.2849,-.934,2.2636;.1097,-.0416,2.3857;-.3853,.0518,-2.6355;-.724,-.7973,-2.2609;1.0603,-2.0497,.265;.6076,-1.6508,1.0547;1.5588,-2.8035,.5949;-2.4466,-.4554,.5775;-3.364,-.3156,.8316;-2.1561,.3773,.1367;2.0266,2.1706,.2532;2.035,1.369,-.3259;1.4805,2.8092,-.2158; 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 610.2073413620 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 3.166e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.0913,-.0176,-1.3071;1.8396,-.7541,-.7152;1.3199,.0681,-1.896;-1.1172,-.7699,1.7805;-.429,-2.2936,-.8274;-.6188,.0474,-3.5718;.8038,1.5438,2.583;1.5288,1.4154,3.202;-1.4507,1.7056,-.7252;-.6627,1.8935,-.2048;1.2418,1.7709,1.7304;-1.1095,1.2053,-1.4955;-1.2477,-2.1589,-1.3411;-1.8225,-1.6808,-.7167;-.2849,-.934,2.2636;.1097,-.0416,2.3857;-.3853,.0518,-2.6355;-.724,-.7973,-2.2609;1.0603,-2.0497,.265;.6076,-1.6508,1.0547;1.5588,-2.8035,.5949;-2.4466,-.4554,.5775;-3.364,-.3156,.8316;-2.1561,.3773,.1367;2.0266,2.1706,.2532;2.035,1.369,-.3259;1.4805,2.8092,-.2158; 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 1950 GEPOL Volume 1045.1174 GEPOL Surface-area 830.6790 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59358954 610.20734136 -1296.80093090 -2162.32307138 865.52214048 -0.07017971 -1368.86411815 682.27052862 2.00633629 45.000000501189 45.000000501189 90.000001002377 -45.100407480969 -4.023412417778 -49.123819898747 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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48.4432 48.4856 48.5305 48.5724 48.6030 48.6644 48.7130 48.7788 48.8824 48.9058 48.9585 48.9890 49.0794 49.2073 49.2468 49.4335 49.5861 49.9647 50.8262 52.1080 52.2330 53.2627 53.3844 53.7899 54.2838 54.4825 54.5905 55.1771 55.8463 67.7683 68.2088 68.6499 69.3783 69.5405 69.8506 69.9741 70.2084 71.1643 73.8643 74.1777 74.4551 74.6543 74.8434 75.3186 75.6815 75.8384 75.9144 686.5119 688.9108 690.8810 692.8148 694.1218 694.6901 695.9283 696.1265 696.7273 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 -0.942806 0.455485 0.453301 0.453458 0.453398 0.471041 -0.920072 0.457237 -0.911167 0.453022 0.462830 0.462702 -0.932586 0.452145 -0.953376 0.453532 -0.899346 0.465489 -0.905114 0.467043 0.465986 -0.899071 0.468571 0.466363 -0.919356 0.461342 0.459950 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 8.9428 0.5445 0.5467 0.5465 0.5466 0.5290 8.9201 0.5428 8.9112 0.5470 0.5372 0.5373 8.9326 0.5479 8.9534 0.5465 8.8993 0.5345 8.9051 0.5330 0.5340 8.8991 0.5314 0.5336 8.9194 0.5387 0.5400 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 -0.9428 0.4555 0.4533 0.4535 0.4534 0.4710 -0.9201 0.4572 -0.9112 0.4530 0.4628 0.4627 -0.9326 0.4521 -0.9534 0.4535 -0.8993 0.4655 -0.9051 0.4670 0.4660 -0.8991 0.4686 0.4664 -0.9194 0.4613 0.4600 1.6030 0.8160 0.8156 0.8167 0.8162 0.7640 1.6192 0.7747 1.6333 0.7904 0.8127 0.8097 1.6140 0.8160 1.5899 0.8224 1.6857 0.8093 1.6763 0.8095 0.7678 1.6821 0.7659 0.8070 1.6260 0.8163 0.7745 1.6030 0.8160 0.8156 0.8167 0.8162 0.7640 1.6192 0.7747 1.6333 0.7904 0.8127 0.8097 1.6140 0.8160 1.5899 0.8224 1.6857 0.8093 1.6763 0.8095 0.7678 1.6821 0.7659 0.8070 1.6260 0.8163 0.7745 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6851 0.6983 0.1730 0.1315 0.1171 0.6893 0.1270 0.6944 0.1229 0.7611 0.7759 0.6532 0.1582 0.7624 0.6719 0.1630 0.1584 0.1377 0.7018 0.1738 0.1148 0.6645 0.1887 0.6315 0.6170 0.7655 0.7635 0.6402 0.6427 0.7697 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010631022 -686.524103811901 -0.51260 -0.15985 -0.67245 0.11350 0.04612 0.15963 -0.31624 -0.18426 -0.50051 0.85333 2.16899 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:2.0868,-.0161,-1.3084;1.8364,-.7522,-.7154;1.3137,.0706,-1.8946;-1.1166,-.7703,1.7812;-.4285,-2.2934,-.8274;-.6074,.0381,-3.5741;.8039,1.5438,2.5841;1.5289,1.4153,3.2032;-1.4482,1.7057,-.7236;-.6586,1.8918,-.2046;1.2419,1.7715,1.7318;-1.1088,1.2087,-1.4965;-1.2477,-2.1604,-1.3409;-1.8228,-1.6818,-.7172;-.2838,-.9339,2.2634;.1102,-.0414,2.386;-.3901,.0505,-2.6367;-.7302,-.798,-2.2616;1.0605,-2.0487,.2637;.6077,-1.6508,1.0538;1.5598,-2.8022,.5928;-2.4471,-.4556,.5772;-3.3644,-.3147,.8305;-2.155,.3771,.1377;2.0271,2.17,.2546;2.0331,1.37,-.3262;1.4837,2.8114,-.2131; 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 610.2683634163 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 3.165e-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 0.106 sec Total time needed 0.116 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:2.0868,-.0161,-1.3084;1.8364,-.7522,-.7154;1.3137,.0706,-1.8946;-1.1166,-.7703,1.7812;-.4285,-2.2934,-.8274;-.6074,.0381,-3.5741;.8039,1.5438,2.5841;1.5289,1.4153,3.2032;-1.4482,1.7057,-.7236;-.6586,1.8918,-.2046;1.2419,1.7715,1.7318;-1.1088,1.2087,-1.4965;-1.2477,-2.1604,-1.3409;-1.8228,-1.6818,-.7172;-.2838,-.9339,2.2634;.1102,-.0414,2.386;-.3901,.0505,-2.6367;-.7302,-.798,-2.2616;1.0605,-2.0487,.2637;.6077,-1.6508,1.0538;1.5598,-2.8022,.5928;-2.4471,-.4556,.5772;-3.3644,-.3147,.8305;-2.155,.3771,.1377;2.0271,2.17,.2546;2.0331,1.37,-.3262;1.4837,2.8114,-.2131; 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 1950 GEPOL Volume 1045.1270 GEPOL Surface-area 830.6377 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59359448 610.26836342 -1296.86195789 -2162.44094589 865.57898800 -0.07009353 -1368.87009828 682.27650380 2.00632748 45.000000858574 45.000000858574 90.000001717148 -45.101236124298 -4.023482833280 -49.124718957578 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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48.4407 48.4885 48.5258 48.5743 48.6029 48.6636 48.7130 48.7775 48.8832 48.9036 48.9568 48.9882 49.0780 49.2112 49.2427 49.4329 49.5891 49.9662 50.8302 52.1087 52.2226 53.2589 53.3808 53.7960 54.2898 54.4822 54.6049 55.1810 55.8479 67.7558 68.2106 68.6614 69.3867 69.5547 69.8986 69.9829 70.2514 71.1558 73.8598 74.1693 74.4617 74.6712 74.8518 75.3291 75.6838 75.8438 75.9231 686.5193 688.9129 690.8828 692.8094 694.1247 694.6875 695.9323 696.1279 696.7274 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 -0.943001 0.455525 0.453215 0.453419 0.453455 0.470722 -0.920070 0.457243 -0.910991 0.452923 0.462889 0.462850 -0.932583 0.452186 -0.953300 0.453568 -0.899366 0.465441 -0.905086 0.467142 0.466041 -0.899079 0.468525 0.466287 -0.919336 0.461444 0.459937 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 8.9430 0.5445 0.5468 0.5466 0.5465 0.5293 8.9201 0.5428 8.9110 0.5471 0.5371 0.5372 8.9326 0.5478 8.9533 0.5464 8.8994 0.5346 8.9051 0.5329 0.5340 8.8991 0.5315 0.5337 8.9193 0.5386 0.5401 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 -0.9430 0.4555 0.4532 0.4534 0.4535 0.4707 -0.9201 0.4572 -0.9110 0.4529 0.4629 0.4628 -0.9326 0.4522 -0.9533 0.4536 -0.8994 0.4654 -0.9051 0.4671 0.4660 -0.8991 0.4685 0.4663 -0.9193 0.4614 0.4599 1.6027 0.8160 0.8157 0.8167 0.8162 0.7642 1.6193 0.7747 1.6335 0.7906 0.8126 0.8095 1.6141 0.8160 1.5900 0.8224 1.6855 0.8093 1.6765 0.8094 0.7678 1.6820 0.7660 0.8070 1.6260 0.8162 0.7745 1.6027 0.8160 0.8157 0.8167 0.8162 0.7642 1.6193 0.7747 1.6335 0.7906 0.8126 0.8095 1.6141 0.8160 1.5900 0.8224 1.6855 0.8093 1.6765 0.8094 0.7678 1.6820 0.7660 0.8070 1.6260 0.8162 0.7745 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6849 0.6983 0.1729 0.1317 0.1172 0.6894 0.1268 0.6942 0.1230 0.7613 0.7759 0.6532 0.1582 0.7623 0.6722 0.1630 0.1583 0.1372 0.7018 0.1740 0.1148 0.6645 0.1887 0.6314 0.6170 0.7655 0.7636 0.6403 0.6426 0.7697 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 18 5 16 6 7 6 10 6 15 8 9 8 11 8 23 10 24 11 16 12 13 12 17 13 21 14 15 14 19 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010633627 -686.524113583861 -0.49946 -0.15840 -0.65786 0.11588 0.04530 0.16117 -0.31667 -0.18228 -0.49895 0.84125 2.13829 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:2.0868,-.0161,-1.3084;1.8364,-.7522,-.7154;1.3137,.0706,-1.8946;-1.1166,-.7703,1.7812;-.4285,-2.2934,-.8274;-.6074,.0381,-3.5741;.8039,1.5438,2.5841;1.5289,1.4153,3.2032;-1.4482,1.7057,-.7236;-.6586,1.8918,-.2046;1.2419,1.7715,1.7318;-1.1088,1.2087,-1.4965;-1.2477,-2.1604,-1.3409;-1.8228,-1.6818,-.7172;-.2838,-.9339,2.2634;.1102,-.0414,2.386;-.3901,.0505,-2.6367;-.7302,-.798,-2.2616;1.0605,-2.0487,.2637;.6077,-1.6508,1.0538;1.5598,-2.8022,.5928;-2.4471,-.4556,.5772;-3.3644,-.3147,.8305;-2.155,.3771,.1377;2.0271,2.17,.2546;2.0331,1.37,-.3262;1.4837,2.8114,-.2131; 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 610.2683634163 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 3.165e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.038 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:2.0868,-.0161,-1.3084;1.8364,-.7522,-.7154;1.3137,.0706,-1.8946;-1.1166,-.7703,1.7812;-.4285,-2.2934,-.8274;-.6074,.0381,-3.5741;.8039,1.5438,2.5841;1.5289,1.4153,3.2032;-1.4482,1.7057,-.7236;-.6586,1.8918,-.2046;1.2419,1.7715,1.7318;-1.1088,1.2087,-1.4965;-1.2477,-2.1604,-1.3409;-1.8228,-1.6818,-.7172;-.2838,-.9339,2.2634;.1102,-.0414,2.386;-.3901,.0505,-2.6367;-.7302,-.798,-2.2616;1.0605,-2.0487,.2637;.6077,-1.6508,1.0538;1.5598,-2.8022,.5928;-2.4471,-.4556,.5772;-3.3644,-.3147,.8305;-2.155,.3771,.1377;2.0271,2.17,.2546;2.0331,1.37,-.3262;1.4837,2.8114,-.2131; 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 1950 GEPOL Volume 1045.1270 GEPOL Surface-area 830.6377 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59357298 610.26836342 -1296.86193639 -2162.43999889 865.57806250 -0.07009408 -1368.86867553 682.27510255 2.00632951 45.000000856581 45.000000856581 90.000001713162 -45.101196835106 -4.023481670335 -49.124678505441 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 -530.3197 -530.2703 -530.1833 -530.1680 -530.0340 -529.9732 -529.9603 -529.8434 -529.7397 -30.5742 -30.2937 -30.2396 -30.1597 -29.9394 -29.8929 -29.7226 -29.4881 -29.3788 -16.2559 -16.1456 -16.0643 -15.9174 -15.8115 -15.7635 -15.7018 -15.6355 -15.6200 -13.5211 -13.0826 -12.8371 -12.6023 -12.3645 -12.0124 -11.8380 -11.6863 -11.2574 -10.2040 -10.1398 -10.0926 -10.0578 -9.9664 -9.9109 -9.8957 -9.7812 -9.7280 2.5837 3.8533 4.3098 4.4369 5.0077 6.2646 6.4332 6.5764 6.8906 8.0816 8.4652 8.7921 8.8594 9.2635 9.2880 9.7130 10.0698 10.2329 22.2058 22.4027 22.8219 23.0845 23.5098 23.8425 24.1405 24.4405 24.7129 24.9722 25.1702 25.3809 25.6015 26.1825 26.5689 26.7086 27.0747 27.2906 27.3702 28.1094 28.5837 29.0208 29.1924 29.2439 29.9372 30.4255 30.5626 31.3704 31.5727 31.7161 32.1139 32.3574 32.9512 33.0907 33.2982 33.8337 34.0349 34.2590 34.8384 35.8630 37.1121 37.8563 38.6727 38.9623 40.1639 46.3118 47.5881 47.9598 48.1414 48.2580 48.2854 48.3618 48.4413 48.4899 48.5267 48.5743 48.6031 48.6636 48.7135 48.7778 48.8836 48.9037 48.9573 48.9889 49.0782 49.2114 49.2427 49.4333 49.5896 49.9661 50.8305 52.1092 52.2229 53.2592 53.3815 53.7967 54.2902 54.4827 54.6053 55.1814 55.8481 67.7556 68.2110 68.6618 69.3871 69.5549 69.9003 69.9832 70.2525 71.1560 73.8601 74.1699 74.4620 74.6717 74.8525 75.3295 75.6841 75.8442 75.9233 686.5205 688.9142 690.8832 692.8119 694.1248 694.6883 695.9343 696.1291 696.7281 -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 -0.943014 0.455520 0.453198 0.453415 0.453456 0.470716 -0.920067 0.457241 -0.910990 0.452919 0.462883 0.462839 -0.932586 0.452184 -0.953287 0.453566 -0.899267 0.465388 -0.905077 0.467138 0.466043 -0.899086 0.468526 0.466292 -0.919305 0.461430 0.459927 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 8.9430 0.5445 0.5468 0.5466 0.5465 0.5293 8.9201 0.5428 8.9110 0.5471 0.5371 0.5372 8.9326 0.5478 8.9533 0.5464 8.8993 0.5346 8.9051 0.5329 0.5340 8.8991 0.5315 0.5337 8.9193 0.5386 0.5401 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 -0.9430 0.4555 0.4532 0.4534 0.4535 0.4707 -0.9201 0.4572 -0.9110 0.4529 0.4629 0.4628 -0.9326 0.4522 -0.9533 0.4536 -0.8993 0.4654 -0.9051 0.4671 0.4660 -0.8991 0.4685 0.4663 -0.9193 0.4614 0.4599 1.6026 0.8160 0.8158 0.8167 0.8162 0.7643 1.6193 0.7747 1.6335 0.7906 0.8126 0.8095 1.6141 0.8160 1.5900 0.8224 1.6856 0.8094 1.6765 0.8094 0.7678 1.6820 0.7660 0.8070 1.6261 0.8163 0.7745 1.6026 0.8160 0.8158 0.8167 0.8162 0.7643 1.6193 0.7747 1.6335 0.7906 0.8126 0.8095 1.6141 0.8160 1.5900 0.8224 1.6856 0.8094 1.6765 0.8094 0.7678 1.6820 0.7660 0.8070 1.6261 0.8163 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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