Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3007,-2.5549,-.5805;.4764,-2.5515,.3951;.1577,-3.4756,-.8253;1.985,.1322,-1.0036;1.6958,-1.7965,-1.2232;-1.8531,.1441,.8673;-1.7865,-.8122,-.7427;-2.5589,-1.2192,-1.148;1.6074,1.0183,-.6321;1.3733,.8485,.3448;-1.0899,-1.5052,-.7195;.6975,1.212,-1.122;2.4472,-1.2103,-1.4802;2.4609,-1.2132,-2.4418;.7717,-2.3006,2.0209;1.6293,-2.6699,2.2472;-1.7148,.7783,1.594;-1.8398,1.6452,1.1743;.8986,.4796,1.7737;1.2761,1.0476,2.4537;-.0844,.6483,1.7769;-1.9368,3.1125,-.0388;-2.8362,3.2978,-.3294;-1.5527,3.9705,.1689;-.5888,1.4156,-1.7471;-1.0714,.5904,-1.5093;-1.0386,2.1107,-1.2248;.8985,-1.3331,2.0437; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.2261522333 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.434e-02 Time for diagonalization 0.005 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 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3007,-2.5549,-.5805;.4764,-2.5515,.3951;.1577,-3.4756,-.8253;1.985,.1322,-1.0036;1.6958,-1.7965,-1.2232;-1.8531,.1441,.8673;-1.7865,-.8122,-.7427;-2.5589,-1.2192,-1.148;1.6074,1.0183,-.6321;1.3733,.8485,.3448;-1.0899,-1.5052,-.7195;.6975,1.212,-1.122;2.4472,-1.2103,-1.4802;2.4609,-1.2132,-2.4418;.7717,-2.3006,2.0209;1.6293,-2.6699,2.2472;-1.7148,.7783,1.594;-1.8398,1.6452,1.1743;.8986,.4796,1.7737;1.2761,1.0476,2.4537;-.0844,.6483,1.7769;-1.9368,3.1125,-.0388;-2.8362,3.2978,-.3294;-1.5527,3.9705,.1689;-.5888,1.4156,-1.7471;-1.0714,.5904,-1.5093;-1.0386,2.1107,-1.2248;.8985,-1.3331,2.0437; 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 2004 GEPOL Volume 1040.4739 GEPOL Surface-area 823.2222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05109529 629.22615223 -1316.27724752 -2186.65914686 870.38189933 -0.13742710 -1369.67951522 682.62841994 2.00647889 44.999956266941 44.999956266941 89.999912533883 -45.137151907391 -4.030605287847 -49.167757195238 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3878 -530.8741 -530.7437 -530.5732 -530.5659 -530.4699 -530.3989 -530.3220 -530.1649 -31.8913 -30.8665 -30.7827 -30.7221 -30.5265 -30.3361 -30.0964 -29.9737 -29.9114 -17.1019 -17.0548 -16.6538 -16.4984 -16.4639 -16.3593 -16.2526 -16.1072 -15.9974 -15.9212 -13.8765 -13.6535 -13.3335 -12.6657 -12.5628 -12.4424 -12.2494 -12.0082 -11.5673 -10.7078 -10.6352 -10.4885 -10.4265 -10.3608 -10.3039 -10.2073 -10.1022 2.6801 3.5396 4.2103 4.4194 4.6800 5.3048 6.1093 6.1232 6.3132 7.3809 7.6870 8.1128 8.5328 9.0340 9.1903 9.3848 9.6611 10.0361 10.3408 20.9232 21.1193 21.3266 22.4210 22.9444 23.4800 23.5442 23.8453 24.0514 24.3915 24.5627 24.7881 25.6191 25.8952 26.0720 26.4394 26.7526 27.1804 27.4347 27.6048 27.8619 28.1180 28.6808 29.2631 29.4092 29.8297 30.5231 31.1244 31.2040 31.4307 31.7600 31.9956 32.1427 32.5022 32.8965 32.9539 33.3289 34.0543 34.4366 34.8874 35.6937 36.5290 37.2168 37.4649 38.9706 39.8953 46.6658 46.7473 47.1496 47.4336 47.5151 47.8194 47.9081 47.9391 47.9621 48.0389 48.0973 48.0992 48.1896 48.2939 48.3381 48.3982 48.4863 48.5211 48.5700 48.6313 48.7112 48.9334 49.3963 49.6474 50.4398 50.5915 51.9614 52.3579 52.6837 53.1112 53.4274 53.6370 54.0134 54.2169 54.5362 65.0645 67.6470 68.5232 68.5475 69.3317 69.8471 69.9117 70.4987 72.2857 72.7041 73.2056 73.7346 73.9322 74.4141 75.4098 75.4668 75.6241 78.3426 79.1569 687.2776 688.2876 689.4671 691.8159 693.9898 695.7140 695.7466 695.9933 698.3886 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894710 0.479875 0.476354 0.503177 0.478630 0.460373 -0.893835 0.473292 -0.908653 0.505322 0.477271 0.503219 -0.901504 0.475289 -0.902739 0.466680 -0.925882 0.460489 -0.895290 0.481922 0.483417 -0.850321 0.482858 0.483720 -0.931721 0.471137 0.472291 0.469341 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8947 0.5201 0.5236 0.4968 0.5214 0.5396 8.8938 0.5267 8.9087 0.4947 0.5227 0.4968 8.9015 0.5247 8.9027 0.5333 8.9259 0.5395 8.8953 0.5181 0.5166 8.8503 0.5171 0.5163 8.9317 0.5289 0.5277 0.5307 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8947 0.4799 0.4764 0.5032 0.4786 0.4604 -0.8938 0.4733 -0.9087 0.5053 0.4773 0.5032 -0.9015 0.4753 -0.9027 0.4667 -0.9259 0.4605 -0.8953 0.4819 0.4834 -0.8503 0.4829 0.4837 -0.9317 0.4711 0.4723 0.4693 1.7061 0.7923 0.7586 0.7737 0.7938 0.8074 1.6975 0.7616 1.6735 0.7715 0.7933 0.7716 1.6685 0.7595 1.6486 0.7672 1.6300 0.8057 1.7126 0.7536 0.7906 1.7479 0.7511 0.7507 1.6414 0.8021 0.7987 0.7975 1.7061 0.7923 0.7586 0.7737 0.7938 0.8074 1.6975 0.7616 1.6735 0.7715 0.7933 0.7716 1.6685 0.7595 1.6486 0.7672 1.6300 0.8057 1.7126 0.7536 0.7906 1.7479 0.7511 0.7507 1.6414 0.8021 0.7987 0.7975 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6153 0.7567 0.1506 0.1441 0.1750 0.5379 0.2366 0.6403 0.1133 0.6939 0.7594 0.6461 0.1432 0.5647 0.5076 0.2044 0.2633 0.7592 0.7681 0.6789 0.7028 0.1910 0.1019 0.7511 0.5965 0.1183 0.7504 0.7497 0.1269 0.6565 0.6700 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011146522 -686.979518587619 -1.05184 0.41886 -0.63298 0.03253 0.45926 0.49179 -0.35404 -0.27966 -0.63370 1.02181 2.59723 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3004,-2.5554,-.5763;.4731,-2.551,.401;.1592,-3.4762,-.8208;1.9806,.1311,-1.0051;1.6968,-1.7966,-1.2195;-1.8555,.1462,.859;-1.7847,-.8159,-.7466;-2.5569,-1.2224,-1.152;1.6087,1.0178,-.6295;1.3764,.8457,.3471;-1.0895,-1.5102,-.7218;.6981,1.2138,-1.1174;2.4464,-1.2105,-1.4826;2.4481,-1.2109,-2.4461;.7753,-2.302,2.0291;1.6429,-2.6637,2.2351;-1.7166,.7776,1.5887;-1.8336,1.6459,1.1674;.8986,.4789,1.776;1.2707,1.0484,2.4588;-.0867,.642,1.7752;-1.9383,3.116,-.0381;-2.8357,3.3097,-.3288;-1.5496,3.9711,.174;-.5877,1.4146,-1.7465;-1.0715,.5895,-1.5113;-1.04,2.1089,-1.2231;.8953,-1.333,2.0462; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.0242227635 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.435e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.129 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3004,-2.5554,-.5763;.4731,-2.551,.401;.1592,-3.4762,-.8208;1.9806,.1311,-1.0051;1.6968,-1.7966,-1.2195;-1.8555,.1462,.859;-1.7847,-.8159,-.7466;-2.5569,-1.2224,-1.152;1.6087,1.0178,-.6295;1.3764,.8457,.3471;-1.0895,-1.5102,-.7218;.6981,1.2138,-1.1174;2.4464,-1.2105,-1.4826;2.4481,-1.2109,-2.4461;.7753,-2.302,2.0291;1.6429,-2.6637,2.2351;-1.7166,.7776,1.5887;-1.8336,1.6459,1.1674;.8986,.4789,1.776;1.2707,1.0484,2.4588;-.0867,.642,1.7752;-1.9383,3.116,-.0381;-2.8357,3.3097,-.3288;-1.5496,3.9711,.174;-.5877,1.4146,-1.7465;-1.0715,.5895,-1.5113;-1.04,2.1089,-1.2231;.8953,-1.333,2.0462; 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 2001 GEPOL Volume 1040.7681 GEPOL Surface-area 823.6050 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05127909 629.02422276 -1316.07550185 -2186.23751280 870.16201095 -0.13790127 -1369.66751164 682.61623256 2.00649713 44.999959008464 44.999959008464 89.999918016928 -45.134891600015 -4.030381303919 -49.165272903934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3929 -530.8757 -530.7496 -530.5894 -530.5729 -530.4653 -530.4085 -530.3355 -530.1750 -31.8951 -30.8663 -30.7790 -30.7136 -30.5253 -30.3304 -30.0955 -29.9692 -29.9086 -17.0980 -17.0563 -16.6439 -16.4891 -16.4571 -16.3518 -16.2423 -16.1007 -15.9876 -15.9077 -13.8828 -13.6554 -13.3322 -12.6669 -12.5699 -12.4503 -12.2475 -12.0166 -11.5744 -10.7079 -10.6370 -10.4899 -10.4290 -10.3619 -10.3042 -10.2069 -10.1022 2.6746 3.5336 4.2044 4.4135 4.6702 5.2977 6.1026 6.1208 6.3128 7.3699 7.6834 8.1038 8.5277 9.0267 9.1764 9.3752 9.6439 10.0266 10.3261 20.9231 21.1111 21.3389 22.4275 22.9381 23.4798 23.5332 23.8369 24.0531 24.3900 24.5723 24.7924 25.6092 25.9027 26.0585 26.4436 26.7551 27.1869 27.4422 27.6185 27.8483 28.1172 28.6925 29.2612 29.4151 29.8234 30.5272 31.1256 31.1920 31.4406 31.7609 31.9788 32.1460 32.5040 32.8769 32.9375 33.2937 34.0482 34.4417 34.8759 35.7146 36.5336 37.2182 37.4450 38.9688 39.9310 46.6677 46.7394 47.1398 47.4318 47.5186 47.8214 47.9053 47.9398 47.9571 48.0382 48.0987 48.1055 48.1906 48.2914 48.3322 48.3957 48.4876 48.5205 48.5700 48.6367 48.7148 48.9353 49.3912 49.6358 50.4239 50.5740 51.9596 52.3553 52.6852 53.0967 53.4233 53.6393 54.0155 54.2402 54.5444 65.0598 67.6188 68.4967 68.5270 69.3058 69.8241 69.8803 70.4962 72.2776 72.6962 73.1909 73.7213 73.9080 74.3770 75.3730 75.3973 75.5798 78.3323 79.1188 687.2731 688.2791 689.4531 691.8172 693.9967 695.6997 695.7445 695.9821 698.3882 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894508 0.479548 0.476440 0.502990 0.478619 0.460331 -0.893962 0.473168 -0.908252 0.505355 0.477375 0.503156 -0.901379 0.475417 -0.902789 0.466665 -0.926034 0.460509 -0.895543 0.481990 0.483369 -0.850210 0.482889 0.483691 -0.931560 0.471175 0.472252 0.469298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5205 0.5236 0.4970 0.5214 0.5397 8.8940 0.5268 8.9083 0.4946 0.5226 0.4968 8.9014 0.5246 8.9028 0.5333 8.9260 0.5395 8.8955 0.5180 0.5166 8.8502 0.5171 0.5163 8.9316 0.5288 0.5277 0.5307 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4795 0.4764 0.5030 0.4786 0.4603 -0.8940 0.4732 -0.9083 0.5054 0.4774 0.5032 -0.9014 0.4754 -0.9028 0.4667 -0.9260 0.4605 -0.8955 0.4820 0.4834 -0.8502 0.4829 0.4837 -0.9316 0.4712 0.4723 0.4693 1.7065 0.7926 0.7585 0.7739 0.7938 0.8075 1.6972 0.7617 1.6741 0.7716 0.7932 0.7717 1.6689 0.7594 1.6488 0.7672 1.6301 0.8056 1.7125 0.7535 0.7906 1.7480 0.7511 0.7507 1.6417 0.8020 0.7985 0.7976 1.7065 0.7926 0.7585 0.7739 0.7938 0.8075 1.6972 0.7617 1.6741 0.7716 0.7932 0.7717 1.6689 0.7594 1.6488 0.7672 1.6301 0.8056 1.7125 0.7535 0.7906 1.7480 0.7511 0.7507 1.6417 0.8020 0.7985 0.7976 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6156 0.7565 0.1503 0.1443 0.1751 0.5379 0.2369 0.6406 0.1135 0.6938 0.7595 0.6457 0.1429 0.5649 0.5079 0.2042 0.2631 0.7592 0.7681 0.6786 0.7024 0.1913 0.1022 0.7509 0.5961 0.1186 0.7504 0.7497 0.1265 0.6567 0.6702 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011146838 -686.979681707428 -1.06063 0.42024 -0.64039 0.04564 0.46119 0.50683 -0.37237 -0.28146 -0.65383 1.04617 2.65914 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2982,-2.5587,-.56;.4737,-2.5514,.4181;.163,-3.4805,-.8025;1.9817,.1285,-.9934;1.6904,-1.7968,-1.2178;-1.8582,.1472,.8345;-1.7812,-.8261,-.7599;-2.5511,-1.2348,-1.1666;1.6114,1.0169,-.6205;1.3754,.847,.3547;-1.0876,-1.5223,-.7258;.703,1.2063,-1.1152;2.4364,-1.212,-1.4939;2.4038,-1.1991,-2.46;.789,-2.3043,2.0502;1.6813,-2.6453,2.201;-1.7193,.7754,1.5684;-1.8286,1.6442,1.1423;.8938,.4744,1.7828;1.2533,1.0445,2.4732;-.0939,.6353,1.7659;-1.9396,3.1268,-.0353;-2.8321,3.3458,-.3248;-1.5359,3.9722,.1903;-.5848,1.4146,-1.743;-1.0695,.5885,-1.5141;-1.04,2.105,-1.2142;.8916,-1.3321,2.0581; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 628.7263360448 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.447e-02 Time for diagonalization 0.005 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 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2982,-2.5587,-.56;.4737,-2.5514,.4181;.163,-3.4805,-.8025;1.9817,.1285,-.9934;1.6904,-1.7968,-1.2178;-1.8582,.1472,.8345;-1.7812,-.8261,-.7599;-2.5511,-1.2348,-1.1666;1.6114,1.0169,-.6205;1.3754,.847,.3547;-1.0876,-1.5223,-.7258;.703,1.2063,-1.1152;2.4364,-1.212,-1.4939;2.4038,-1.1991,-2.46;.789,-2.3043,2.0502;1.6813,-2.6453,2.201;-1.7193,.7754,1.5684;-1.8286,1.6442,1.1423;.8938,.4744,1.7828;1.2533,1.0445,2.4732;-.0939,.6353,1.7659;-1.9396,3.1268,-.0353;-2.8321,3.3458,-.3248;-1.5359,3.9722,.1903;-.5848,1.4146,-1.743;-1.0695,.5885,-1.5141;-1.04,2.105,-1.2142;.8916,-1.3321,2.0581; 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 2002 GEPOL Volume 1041.3566 GEPOL Surface-area 824.0600 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05147522 628.72633604 -1315.77781126 -2185.57357455 869.79576329 -0.13896690 -1369.62251422 682.57103900 2.00656406 44.999963845892 44.999963845892 89.999927691784 -45.129196068834 -4.029950786752 -49.159146855586 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4187 -530.8825 -530.7369 -530.5878 -530.5844 -530.4582 -530.4130 -530.3204 -530.1724 -31.9102 -30.8632 -30.7701 -30.6935 -30.5170 -30.3081 -30.0912 -29.9498 -29.8970 -17.1057 -17.0537 -16.6138 -16.4647 -16.4364 -16.3318 -16.2155 -16.0871 -15.9563 -15.8742 -13.8967 -13.6588 -13.3253 -12.6754 -12.5778 -12.4632 -12.2356 -12.0339 -11.5828 -10.7041 -10.6376 -10.4853 -10.4279 -10.3635 -10.3016 -10.1935 -10.0953 2.6658 3.5206 4.1965 4.4027 4.6487 5.2810 6.0903 6.1115 6.3246 7.3469 7.6788 8.0923 8.5266 9.0240 9.1561 9.3763 9.6276 10.0083 10.2844 20.9233 21.1158 21.3484 22.4349 22.9216 23.4635 23.5051 23.8212 24.0607 24.3734 24.5878 24.8062 25.5823 25.9353 26.0387 26.4532 26.7566 27.1915 27.4552 27.6440 27.8249 28.1204 28.7298 29.2406 29.4625 29.8006 30.5626 31.1350 31.1783 31.4815 31.7700 31.9460 32.1692 32.5030 32.8365 32.9155 33.2292 34.0506 34.4871 34.8460 35.7618 36.5727 37.2628 37.4284 38.9541 39.9435 46.6663 46.7207 47.1205 47.4146 47.5177 47.8354 47.9015 47.9447 47.9553 48.0409 48.1029 48.1101 48.1937 48.2882 48.3245 48.4008 48.4966 48.5241 48.5817 48.6552 48.7295 48.9438 49.3621 49.6064 50.3996 50.5506 51.9792 52.3425 52.6958 53.0827 53.4233 53.6384 54.0277 54.3210 54.5613 65.0401 67.5655 68.3899 68.5645 69.2608 69.7861 69.8349 70.5096 72.2326 72.6625 73.1552 73.6889 73.8738 74.3238 75.2796 75.3544 75.5824 78.2469 79.0482 687.2618 688.2785 689.4596 691.8371 694.0467 695.6884 695.7906 695.9669 698.3682 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894075 0.478597 0.476652 0.502801 0.478312 0.460165 -0.894559 0.472988 -0.907374 0.505352 0.477730 0.503027 -0.900408 0.475105 -0.901906 0.465892 -0.926189 0.460533 -0.895558 0.481774 0.483243 -0.850109 0.483037 0.483671 -0.930865 0.471264 0.472016 0.468886 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8941 0.5214 0.5233 0.4972 0.5217 0.5398 8.8946 0.5270 8.9074 0.4946 0.5223 0.4970 8.9004 0.5249 8.9019 0.5341 8.9262 0.5395 8.8956 0.5182 0.5168 8.8501 0.5170 0.5163 8.9309 0.5287 0.5280 0.5311 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8941 0.4786 0.4767 0.5028 0.4783 0.4602 -0.8946 0.4730 -0.9074 0.5054 0.4777 0.5030 -0.9004 0.4751 -0.9019 0.4659 -0.9262 0.4605 -0.8956 0.4818 0.4832 -0.8501 0.4830 0.4837 -0.9309 0.4713 0.4720 0.4689 1.7070 0.7939 0.7582 0.7742 0.7940 0.8076 1.6964 0.7618 1.6756 0.7719 0.7928 0.7718 1.6704 0.7596 1.6504 0.7679 1.6305 0.8057 1.7130 0.7538 0.7906 1.7480 0.7509 0.7507 1.6427 0.8018 0.7985 0.7982 1.7070 0.7939 0.7582 0.7742 0.7940 0.8076 1.6964 0.7618 1.6756 0.7719 0.7928 0.7718 1.6704 0.7596 1.6504 0.7679 1.6305 0.8057 1.7130 0.7538 0.7906 1.7480 0.7509 0.7507 1.6427 0.8018 0.7985 0.7982 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6160 0.7563 0.1496 0.1450 0.1760 0.5385 0.2367 0.6417 0.1142 0.6933 0.7596 0.6447 0.1422 0.5650 0.5087 0.2044 0.2625 0.7595 0.7688 0.6782 0.7013 0.1925 0.1032 0.7511 0.5948 0.1197 0.7504 0.7498 0.1253 0.6571 0.6711 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011153764 -686.979760671947 -1.06577 0.42201 -0.64376 0.08153 0.46879 0.55033 -0.40947 -0.28269 -0.69216 1.09379 2.78019 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2974,-2.5611,-.5555;.4739,-2.552,.4219;.1638,-3.4837,-.7963;1.9747,.1289,-.9985;1.6871,-1.7979,-1.2183;-1.8579,.1459,.8271;-1.7803,-.8287,-.7647;-2.5493,-1.239,-1.172;1.6116,1.0166,-.6172;1.3797,.8418,.3582;-1.0867,-1.525,-.7253;.7015,1.2141,-1.1052;2.4311,-1.2119,-1.497;2.3928,-1.1977,-2.4621;.7979,-2.3036,2.0514;1.6906,-2.6398,2.1978;-1.7199,.7749,1.5604;-1.8313,1.6432,1.1342;.89,.4733,1.7853;1.2466,1.0436,2.4766;-.0975,.6342,1.7647;-1.938,3.1296,-.0352;-2.8292,3.3568,-.3227;-1.5287,3.9709,.1961;-.5831,1.4149,-1.7421;-1.0669,.5877,-1.515;-1.0416,2.1045,-1.216;.896,-1.331,2.0617; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 628.8154373935 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.443e-02 Time for diagonalization 0.022 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 0.041 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2974,-2.5611,-.5555;.4739,-2.552,.4219;.1638,-3.4837,-.7963;1.9747,.1289,-.9985;1.6871,-1.7979,-1.2183;-1.8579,.1459,.8271;-1.7803,-.8287,-.7647;-2.5493,-1.239,-1.172;1.6116,1.0166,-.6172;1.3797,.8418,.3582;-1.0867,-1.525,-.7253;.7015,1.2141,-1.1052;2.4311,-1.2119,-1.497;2.3928,-1.1977,-2.4621;.7979,-2.3036,2.0514;1.6906,-2.6398,2.1978;-1.7199,.7749,1.5604;-1.8313,1.6432,1.1342;.89,.4733,1.7853;1.2466,1.0436,2.4766;-.0975,.6342,1.7647;-1.938,3.1296,-.0352;-2.8292,3.3568,-.3227;-1.5287,3.9709,.1961;-.5831,1.4149,-1.7421;-1.0669,.5877,-1.515;-1.0416,2.1045,-1.216;.896,-1.331,2.0617; 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 2002 GEPOL Volume 1041.2004 GEPOL Surface-area 823.8779 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05155587 628.81543739 -1315.86699326 -2185.75451872 869.88752546 -0.13894082 -1369.64394965 682.59239378 2.00653269 44.999967205430 44.999967205430 89.999934410860 -45.131269182613 -4.030121187408 -49.161390370022 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4161 -530.8835 -530.7455 -530.6025 -530.5826 -530.4567 -530.4219 -530.3450 -530.1784 -31.9120 -30.8637 -30.7765 -30.7003 -30.5206 -30.3203 -30.0991 -29.9591 -29.8984 -17.1080 -17.0531 -16.6174 -16.4675 -16.4361 -16.3357 -16.2227 -16.0922 -15.9732 -15.8780 -13.8983 -13.6640 -13.3336 -12.6780 -12.5857 -12.4637 -12.2364 -12.0388 -11.5830 -10.7063 -10.6396 -10.4893 -10.4313 -10.3689 -10.3028 -10.2025 -10.0974 2.6681 3.5214 4.1985 4.4052 4.6552 5.2864 6.0905 6.1110 6.3322 7.3448 7.6824 8.0953 8.5330 9.0283 9.1597 9.3896 9.6339 10.0048 10.2879 20.9234 21.1048 21.3483 22.4405 22.9186 23.4648 23.5039 23.8226 24.0586 24.3772 24.5793 24.8091 25.5705 25.9356 26.0408 26.4654 26.7554 27.1929 27.4523 27.6497 27.8199 28.1140 28.7379 29.2312 29.4813 29.7906 30.5668 31.1417 31.1842 31.4927 31.7710 31.9399 32.1742 32.5021 32.8337 32.9147 33.2287 34.0474 34.4992 34.8532 35.7637 36.5709 37.2444 37.4275 38.9395 39.9927 46.6682 46.7148 47.1146 47.4252 47.5195 47.8301 47.8956 47.9433 47.9481 48.0349 48.1035 48.1067 48.1884 48.2836 48.3189 48.3957 48.4950 48.5221 48.5753 48.6475 48.7278 48.9406 49.3668 49.6034 50.3948 50.5423 51.9726 52.3573 52.6940 53.0747 53.4189 53.6344 54.0350 54.3338 54.5688 65.0413 67.5970 68.4142 68.6018 69.2728 69.7919 69.8490 70.5213 72.2247 72.6688 73.1598 73.6983 73.9008 74.3118 75.3147 75.4057 75.5965 78.2275 79.0521 687.2629 688.2783 689.4589 691.8379 694.0413 695.6870 695.8006 695.9721 698.3679 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894013 0.478775 0.476662 0.502788 0.478410 0.460295 -0.894658 0.473000 -0.907049 0.505508 0.477798 0.502974 -0.900656 0.475193 -0.902808 0.466057 -0.926664 0.460672 -0.895982 0.481816 0.483413 -0.850140 0.483095 0.483643 -0.930872 0.471322 0.472124 0.469297 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8940 0.5212 0.5233 0.4972 0.5216 0.5397 8.8947 0.5270 8.9070 0.4945 0.5222 0.4970 8.9007 0.5248 8.9028 0.5339 8.9267 0.5393 8.8960 0.5182 0.5166 8.8501 0.5169 0.5164 8.9309 0.5287 0.5279 0.5307 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8940 0.4788 0.4767 0.5028 0.4784 0.4603 -0.8947 0.4730 -0.9070 0.5055 0.4778 0.5030 -0.9007 0.4752 -0.9028 0.4661 -0.9267 0.4607 -0.8960 0.4818 0.4834 -0.8501 0.4831 0.4836 -0.9309 0.4713 0.4721 0.4693 1.7072 0.7937 0.7582 0.7742 0.7939 0.8076 1.6963 0.7618 1.6760 0.7717 0.7927 0.7719 1.6702 0.7595 1.6493 0.7677 1.6299 0.8057 1.7125 0.7537 0.7905 1.7480 0.7509 0.7507 1.6427 0.8018 0.7984 0.7979 1.7072 0.7937 0.7582 0.7742 0.7939 0.8076 1.6963 0.7618 1.6760 0.7717 0.7927 0.7719 1.6702 0.7595 1.6493 0.7677 1.6299 0.8057 1.7125 0.7537 0.7905 1.7480 0.7509 0.7507 1.6427 0.8018 0.7984 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6161 0.7563 0.1495 0.1451 0.1757 0.5386 0.2366 0.6417 0.1145 0.6929 0.7596 0.6445 0.1421 0.5653 0.5088 0.2040 0.2624 0.7595 0.7686 0.6777 0.7009 0.1927 0.1036 0.7510 0.5944 0.1200 0.7504 0.7499 0.1250 0.6572 0.6713 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011157200 -686.979820217502 -1.07248 0.42195 -0.65052 0.08941 0.47037 0.55977 -0.40069 -0.28368 -0.68437 1.09768 2.79007 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.296,-2.566,-.5505;.4759,-2.5538,.4253;.1632,-3.4897,-.788;1.9741,.129,-.9943;1.6789,-1.7989,-1.2214;-1.8582,.144,.8182;-1.7789,-.8314,-.7699;-2.5471,-1.243,-1.1779;1.6098,1.0165,-.6143;1.3748,.8433,.3609;-1.0841,-1.5265,-.7281;.7015,1.2142,-1.1046;2.4216,-1.2121,-1.5006;2.3817,-1.1953,-2.4631;.8125,-2.3015,2.0495;1.7005,-2.6348,2.2009;-1.7223,.7737,1.5509;-1.8344,1.6425,1.1273;.8834,.472,1.787;1.2381,1.0424,2.4783;-.1039,.6296,1.7679;-1.9339,3.1336,-.0331;-2.8236,3.3643,-.3207;-1.5209,3.9716,.2007;-.5828,1.4172,-1.7407;-1.067,.5901,-1.5144;-1.0382,2.1074,-1.2152;.9075,-1.329,2.062; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.0478598452 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.443e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.296,-2.566,-.5505;.4759,-2.5538,.4253;.1632,-3.4897,-.788;1.9741,.129,-.9943;1.6789,-1.7989,-1.2214;-1.8582,.144,.8182;-1.7789,-.8314,-.7699;-2.5471,-1.243,-1.1779;1.6098,1.0165,-.6143;1.3748,.8433,.3609;-1.0841,-1.5265,-.7281;.7015,1.2142,-1.1046;2.4216,-1.2121,-1.5006;2.3817,-1.1953,-2.4631;.8125,-2.3015,2.0495;1.7005,-2.6348,2.2009;-1.7223,.7737,1.5509;-1.8344,1.6425,1.1273;.8834,.472,1.787;1.2381,1.0424,2.4783;-.1039,.6296,1.7679;-1.9339,3.1336,-.0331;-2.8236,3.3643,-.3207;-1.5209,3.9716,.2007;-.5828,1.4172,-1.7407;-1.067,.5901,-1.5144;-1.0382,2.1074,-1.2152;.9075,-1.329,2.062; 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 1999 GEPOL Volume 1040.5424 GEPOL Surface-area 823.2763 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05161735 629.04785985 -1316.09947720 -2186.21069552 870.11121832 -0.13856922 -1369.67064785 682.61903050 2.00649350 44.999964482502 44.999964482502 89.999928965003 -45.134907889458 -4.030482252073 -49.165390141531 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4187 -530.8813 -530.7414 -530.5954 -530.5799 -530.4576 -530.4223 -530.3285 -530.1702 -31.9164 -30.8700 -30.7857 -30.7102 -30.5260 -30.3346 -30.1086 -29.9704 -29.8980 -17.1147 -17.0574 -16.6288 -16.4772 -16.4480 -16.3462 -16.2383 -16.1073 -15.9964 -15.8920 -13.8967 -13.6684 -13.3420 -12.6777 -12.5851 -12.4605 -12.2341 -12.0355 -11.5767 -10.7085 -10.6416 -10.4922 -10.4338 -10.3724 -10.3025 -10.2037 -10.0940 2.6765 3.5306 4.2062 4.4145 4.6744 5.3031 6.0978 6.1180 6.3451 7.3493 7.6919 8.1171 8.5501 9.0441 9.1738 9.4112 9.6529 10.0090 10.2948 20.9225 21.1121 21.3433 22.4391 22.9245 23.4671 23.5070 23.8273 24.0595 24.3722 24.5695 24.8183 25.5638 25.9385 26.0504 26.4780 26.7564 27.1929 27.4511 27.6393 27.8252 28.1025 28.7413 29.2322 29.4814 29.7858 30.5899 31.1633 31.2052 31.5010 31.7757 31.9377 32.1681 32.5108 32.8509 32.9313 33.2507 34.0523 34.5199 34.8584 35.7521 36.5890 37.2651 37.4376 38.9295 39.9778 46.6653 46.7118 47.1113 47.4232 47.5163 47.8294 47.8933 47.9452 47.9495 48.0328 48.0919 48.0990 48.1797 48.2816 48.3200 48.3986 48.4907 48.5183 48.5720 48.6378 48.7234 48.9259 49.3634 49.6044 50.4102 50.5589 51.9917 52.3717 52.6922 53.0843 53.4151 53.6366 54.0432 54.3473 54.5745 65.0635 67.6748 68.4966 68.6642 69.3052 69.8047 69.8898 70.5349 72.2535 72.7117 73.2069 73.7408 73.9673 74.3272 75.3828 75.4735 75.6522 78.2217 79.0864 687.2706 688.2998 689.4755 691.8482 694.0559 695.6969 695.8041 695.9791 698.3603 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894230 0.479074 0.476690 0.503008 0.478480 0.460461 -0.894809 0.473087 -0.907023 0.505587 0.477920 0.503004 -0.900856 0.475052 -0.903174 0.465851 -0.927195 0.460797 -0.895958 0.481733 0.483620 -0.850274 0.483097 0.483640 -0.930814 0.471444 0.472233 0.469555 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8942 0.5209 0.5233 0.4970 0.5215 0.5395 8.8948 0.5269 8.9070 0.4944 0.5221 0.4970 8.9009 0.5249 8.9032 0.5341 8.9272 0.5392 8.8960 0.5183 0.5164 8.8503 0.5169 0.5164 8.9308 0.5286 0.5278 0.5304 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8942 0.4791 0.4767 0.5030 0.4785 0.4605 -0.8948 0.4731 -0.9070 0.5056 0.4779 0.5030 -0.9009 0.4751 -0.9032 0.4659 -0.9272 0.4608 -0.8960 0.4817 0.4836 -0.8503 0.4831 0.4836 -0.9308 0.4714 0.4722 0.4696 1.7069 0.7934 0.7582 0.7740 0.7939 0.8075 1.6962 0.7618 1.6762 0.7717 0.7926 0.7719 1.6698 0.7596 1.6487 0.7678 1.6292 0.8057 1.7126 0.7538 0.7903 1.7478 0.7509 0.7507 1.6427 0.8017 0.7984 0.7977 1.7069 0.7934 0.7582 0.7740 0.7939 0.8075 1.6962 0.7618 1.6762 0.7717 0.7926 0.7719 1.6698 0.7596 1.6487 0.7678 1.6292 0.8057 1.7126 0.7538 0.7903 1.7478 0.7509 0.7507 1.6427 0.8017 0.7984 0.7977 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6160 0.7563 0.1496 0.1451 0.1755 0.5388 0.2362 0.6416 0.1149 0.6923 0.7595 0.6443 0.1418 0.5652 0.5089 0.2039 0.2623 0.7596 0.7687 0.6771 0.7005 0.1929 0.1038 0.7511 0.5942 0.1204 0.7504 0.7499 0.1247 0.6572 0.6715 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011162321 -686.979863219159 -1.06924 0.42157 -0.64767 0.09473 0.47240 0.56713 -0.38280 -0.28349 -0.66629 1.08860 2.76700 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2941,-2.5719,-.5397;.4794,-2.5564,.4346;.1632,-3.4969,-.7741;1.9695,.128,-.9914;1.671,-1.8012,-1.2198;-1.8601,.141,.8029;-1.7757,-.8357,-.7802;-2.5428,-1.2489,-1.1889;1.6091,1.015,-.6074;1.3728,.8399,.3672;-1.0819,-1.5315,-.729;.702,1.2173,-1.0975;2.4095,-1.2128,-1.507;2.3559,-1.1916,-2.4683;.832,-2.3021,2.0561;1.7295,-2.6213,2.1859;-1.7276,.7706,1.5362;-1.8387,1.6405,1.1147;.8736,.4686,1.7914;1.2234,1.0398,2.484;-.113,.6293,1.7628;-1.9289,3.1406,-.0306;-2.816,3.3827,-.3173;-1.5068,3.9718,.2108;-.5801,1.4204,-1.7386;-1.0635,.5918,-1.5165;-1.0378,2.1097,-1.2151;.9121,-1.3277,2.0673; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.1101471146 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.443e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2941,-2.5719,-.5397;.4794,-2.5564,.4346;.1632,-3.4969,-.7741;1.9695,.128,-.9914;1.671,-1.8012,-1.2198;-1.8601,.141,.8029;-1.7757,-.8357,-.7802;-2.5428,-1.2489,-1.1889;1.6091,1.015,-.6074;1.3728,.8399,.3672;-1.0819,-1.5315,-.729;.702,1.2173,-1.0975;2.4095,-1.2128,-1.507;2.3559,-1.1916,-2.4683;.832,-2.3021,2.0561;1.7295,-2.6213,2.1859;-1.7276,.7706,1.5362;-1.8387,1.6405,1.1147;.8736,.4686,1.7914;1.2234,1.0398,2.484;-.113,.6293,1.7628;-1.9289,3.1406,-.0306;-2.816,3.3827,-.3173;-1.5068,3.9718,.2108;-.5801,1.4204,-1.7386;-1.0635,.5918,-1.5165;-1.0378,2.1097,-1.2151;.9121,-1.3277,2.0673; 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 2001 GEPOL Volume 1040.6052 GEPOL Surface-area 823.2211 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05172577 629.11014711 -1316.16187289 -2186.30627120 870.14439832 -0.13879220 -1369.66614290 682.61441713 2.00650046 44.999962024320 44.999962024320 89.999924048640 -45.134759784390 -4.030547551833 -49.165307336222 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4207 -530.8792 -530.7366 -530.5894 -530.5782 -530.4575 -530.4213 -530.3247 -530.1632 -31.9203 -30.8681 -30.7838 -30.7102 -30.5248 -30.3287 -30.1102 -29.9644 -29.8937 -17.1213 -17.0556 -16.6241 -16.4759 -16.4491 -16.3493 -16.2389 -16.1140 -15.9956 -15.8992 -13.8943 -13.6682 -13.3416 -12.6800 -12.5818 -12.4573 -12.2249 -12.0346 -11.5709 -10.7069 -10.6397 -10.4906 -10.4330 -10.3755 -10.3024 -10.1972 -10.0912 2.6784 3.5307 4.2082 4.4179 4.6769 5.3015 6.1004 6.1194 6.3575 7.3448 7.6945 8.1241 8.5624 9.0556 9.1787 9.4285 9.6603 10.0054 10.2945 20.9193 21.1173 21.3485 22.4463 22.9303 23.4565 23.5176 23.8277 24.0633 24.3729 24.5627 24.8232 25.5417 25.9387 26.0467 26.4806 26.7493 27.1827 27.4429 27.6396 27.8162 28.0927 28.7617 29.2174 29.5016 29.7721 30.6087 31.1735 31.2245 31.5117 31.7804 31.9221 32.1810 32.5146 32.8517 32.9344 33.2364 34.0610 34.5496 34.8583 35.7680 36.6080 37.2727 37.4412 38.9147 40.0069 46.6675 46.7043 47.1070 47.4250 47.5208 47.8330 47.8931 47.9478 47.9565 48.0340 48.0893 48.1011 48.1802 48.2780 48.3190 48.4051 48.4929 48.5214 48.5758 48.6439 48.7209 48.9353 49.3650 49.6003 50.4118 50.5570 52.0008 52.3843 52.6970 53.0810 53.4172 53.6342 54.0577 54.3707 54.5908 65.0668 67.6826 68.4913 68.7094 69.3082 69.8016 69.9050 70.5453 72.2497 72.7109 73.2137 73.7486 73.9998 74.3273 75.3853 75.5323 75.6949 78.1858 79.0952 687.2738 688.3097 689.4881 691.8564 694.0813 695.6979 695.8295 695.9882 698.3553 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894151 0.478931 0.476692 0.503042 0.478371 0.460626 -0.895072 0.473129 -0.906744 0.505609 0.478106 0.502931 -0.900784 0.475039 -0.903519 0.465827 -0.927732 0.460963 -0.896003 0.481653 0.483737 -0.850380 0.483142 0.483657 -0.930560 0.471540 0.472329 0.469621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8942 0.5211 0.5233 0.4970 0.5216 0.5394 8.8951 0.5269 8.9067 0.4944 0.5219 0.4971 8.9008 0.5250 8.9035 0.5342 8.9277 0.5390 8.8960 0.5183 0.5163 8.8504 0.5169 0.5163 8.9306 0.5285 0.5277 0.5304 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8942 0.4789 0.4767 0.5030 0.4784 0.4606 -0.8951 0.4731 -0.9067 0.5056 0.4781 0.5029 -0.9008 0.4750 -0.9035 0.4658 -0.9277 0.4610 -0.8960 0.4817 0.4837 -0.8504 0.4831 0.4837 -0.9306 0.4715 0.4723 0.4696 1.7070 0.7937 0.7582 0.7740 0.7940 0.8076 1.6960 0.7617 1.6766 0.7717 0.7924 0.7721 1.6699 0.7596 1.6486 0.7678 1.6287 0.8057 1.7128 0.7538 0.7902 1.7476 0.7509 0.7507 1.6430 0.8016 0.7983 0.7978 1.7070 0.7937 0.7582 0.7740 0.7940 0.8076 1.6960 0.7617 1.6766 0.7717 0.7924 0.7721 1.6699 0.7596 1.6486 0.7678 1.6287 0.8057 1.7128 0.7538 0.7902 1.7476 0.7509 0.7507 1.6430 0.8016 0.7983 0.7978 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6160 0.7563 0.1495 0.1451 0.1759 0.5390 0.2361 0.6418 0.1155 0.6916 0.7594 0.6441 0.1413 0.5652 0.5092 0.2039 0.2621 0.7596 0.7687 0.6766 0.6999 0.1935 0.1043 0.7512 0.5935 0.1210 0.7503 0.7498 0.1243 0.6575 0.6718 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011169688 -686.979917445288 -1.07030 0.42076 -0.64953 0.11814 0.47674 0.59488 -0.38707 -0.28447 -0.67154 1.10758 2.81525 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2884,-2.5893,-.5119;.496,-2.5629,.4579;.1627,-3.5181,-.7349;1.9566,.1215,-.981;1.6487,-1.8086,-1.2169;-1.8679,.1349,.7596;-1.7658,-.8465,-.8089;-2.5292,-1.2646,-1.2196;1.6068,1.009,-.5892;1.3638,.8311,.3831;-1.0758,-1.5448,-.7307;.7045,1.2225,-1.0824;2.3768,-1.2171,-1.5247;2.2828,-1.179,-2.4839;.8895,-2.3024,2.0708;1.8111,-2.5806,2.1511;-1.7457,.7622,1.4972;-1.8512,1.6358,1.0819;.8471,.4608,1.8029;1.1801,1.0377,2.4995;-.1406,.6154,1.7544;-1.9163,3.1597,-.0252;-2.7945,3.4403,-.3087;-1.4649,3.9694,.2424;-.5728,1.4303,-1.7344;-1.0551,.5983,-1.5238;-1.0356,2.1173,-1.2141;.9247,-1.3231,2.0818; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.0634452026 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.449e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2884,-2.5893,-.5119;.496,-2.5629,.4579;.1627,-3.5181,-.7349;1.9566,.1215,-.981;1.6487,-1.8086,-1.2169;-1.8679,.1349,.7596;-1.7658,-.8465,-.8089;-2.5292,-1.2646,-1.2196;1.6068,1.009,-.5892;1.3638,.8311,.3831;-1.0758,-1.5448,-.7307;.7045,1.2225,-1.0824;2.3768,-1.2171,-1.5247;2.2828,-1.179,-2.4839;.8895,-2.3024,2.0708;1.8111,-2.5806,2.1511;-1.7457,.7622,1.4972;-1.8512,1.6358,1.0819;.8471,.4608,1.8029;1.1801,1.0377,2.4995;-.1406,.6154,1.7544;-1.9163,3.1597,-.0252;-2.7945,3.4403,-.3087;-1.4649,3.9694,.2424;-.5728,1.4303,-1.7344;-1.0551,.5983,-1.5238;-1.0356,2.1173,-1.2141;.9247,-1.3231,2.0818; 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 1997 GEPOL Volume 1041.7771 GEPOL Surface-area 823.9399 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05192943 629.06344520 -1316.11537464 -2186.16227973 870.04690509 -0.13934395 -1369.64053969 682.58861026 2.00653881 44.999941679846 44.999941679846 89.999883359691 -45.131526642141 -4.030398646493 -49.161925288634 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4342 -530.8843 -530.7384 -530.5963 -530.5804 -530.4563 -530.4304 -530.3262 -530.1545 -31.9306 -30.8507 -30.7738 -30.7039 -30.5168 -30.3073 -30.1115 -29.9424 -29.8818 -17.1392 -17.0461 -16.6124 -16.4680 -16.4394 -16.3526 -16.2294 -16.1253 -15.9748 -15.9094 -13.8911 -13.6686 -13.3426 -12.6862 -12.5757 -12.4511 -12.2025 -12.0325 -11.5596 -10.7042 -10.6370 -10.4882 -10.4342 -10.3841 -10.3025 -10.1837 -10.0835 2.6728 3.5167 4.2003 4.4136 4.6654 5.2796 6.0923 6.1087 6.3786 7.3193 7.6953 8.1159 8.5788 9.0735 9.1822 9.4483 9.6667 9.9933 10.2749 20.9071 21.1297 21.3716 22.4625 22.9409 23.4102 23.5427 23.8176 24.0729 24.3674 24.5465 24.8293 25.4737 25.9165 26.0265 26.4806 26.7320 27.1415 27.4135 27.6331 27.7835 28.0654 28.8179 29.1756 29.5348 29.7466 30.6509 31.1623 31.2704 31.5069 31.7656 31.8877 32.1744 32.5145 32.8274 32.9329 33.2113 34.0856 34.6178 34.8470 35.7938 36.6488 37.2844 37.4418 38.8828 40.0555 46.6699 46.6872 47.0922 47.4135 47.5279 47.8384 47.8987 47.9569 47.9750 48.0432 48.0849 48.1108 48.1856 48.2685 48.3175 48.4201 48.4955 48.5303 48.5852 48.6596 48.7177 48.9519 49.3565 49.5866 50.4147 50.5669 52.0216 52.4115 52.7007 53.0689 53.4118 53.6156 54.0997 54.4272 54.6300 65.0208 67.6528 68.3944 68.7806 69.2712 69.7822 69.8780 70.5601 72.1667 72.6990 73.2115 73.7519 74.0513 74.3098 75.3502 75.6108 75.7481 78.1002 79.0775 687.2636 688.3121 689.4930 691.8645 694.1220 695.6931 695.8358 696.0123 698.3385 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894161 0.478532 0.476815 0.503054 0.478256 0.461073 -0.895604 0.473214 -0.906035 0.505794 0.478475 0.502761 -0.900684 0.474940 -0.904077 0.465282 -0.928984 0.461177 -0.896284 0.481680 0.483971 -0.850667 0.483359 0.483681 -0.930016 0.471875 0.472519 0.470054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8942 0.5215 0.5232 0.4969 0.5217 0.5389 8.8956 0.5268 8.9060 0.4942 0.5215 0.4972 8.9007 0.5251 8.9041 0.5347 8.9290 0.5388 8.8963 0.5183 0.5160 8.8507 0.5166 0.5163 8.9300 0.5281 0.5275 0.5299 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8942 0.4785 0.4768 0.5031 0.4783 0.4611 -0.8956 0.4732 -0.9060 0.5058 0.4785 0.5028 -0.9007 0.4749 -0.9041 0.4653 -0.9290 0.4612 -0.8963 0.4817 0.4840 -0.8507 0.4834 0.4837 -0.9300 0.4719 0.4725 0.4701 1.7069 0.7944 0.7581 0.7741 0.7942 0.8076 1.6955 0.7617 1.6778 0.7717 0.7920 0.7723 1.6701 0.7596 1.6484 0.7683 1.6275 0.8059 1.7132 0.7538 0.7901 1.7470 0.7508 0.7507 1.6437 0.8013 0.7983 0.7975 1.7069 0.7944 0.7581 0.7741 0.7942 0.8076 1.6955 0.7617 1.6778 0.7717 0.7920 0.7723 1.6701 0.7596 1.6484 0.7683 1.6275 0.8059 1.7132 0.7538 0.7901 1.7470 0.7508 0.7507 1.6437 0.8013 0.7983 0.7975 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6159 0.7561 0.1495 0.1451 0.1768 0.5394 0.2358 0.6419 0.1173 0.6894 0.7593 0.6436 0.1396 0.5651 0.5101 0.2038 0.2616 0.7596 0.7691 0.6746 0.6988 0.1950 0.1051 0.7511 0.5918 0.1227 0.7501 0.7498 0.1233 0.6584 0.6723 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011185378 -686.979969960300 -1.07587 0.41652 -0.65935 0.18532 0.48773 0.67305 -0.37819 -0.28288 -0.66107 1.15098 2.92556 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2892,-2.5893,-.5143;.4973,-2.5634,.4556;.1621,-3.5175,-.7376;1.9553,.12,-.9823;1.6496,-1.8095,-1.2176;-1.8701,.135,.7634;-1.7645,-.8444,-.807;-2.5287,-1.2611,-1.2172;1.6063,1.0078,-.5901;1.3631,.8292,.3821;-1.0755,-1.5431,-.7319;.7041,1.2224,-1.0835;2.3782,-1.2179,-1.5229;2.2889,-1.1813,-2.482;.8882,-2.2996,2.0673;1.8033,-2.584,2.1586;-1.7483,.7606,1.5025;-1.8522,1.6351,1.0883;.8466,.4617,1.8021;1.1809,1.0397,2.4972;-.1406,.6195,1.7518;-1.9151,3.1585,-.0241;-2.7934,3.4339,-.308;-1.4679,3.9701,.2395;-.5726,1.4316,-1.7354;-1.0546,.5995,-1.5249;-1.0361,2.1183,-1.2142;.9307,-1.3223,2.0772; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.1476431058 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.446e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.236 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2892,-2.5893,-.5143;.4973,-2.5634,.4556;.1621,-3.5175,-.7376;1.9553,.12,-.9823;1.6496,-1.8095,-1.2176;-1.8701,.135,.7634;-1.7645,-.8444,-.807;-2.5287,-1.2611,-1.2172;1.6063,1.0078,-.5901;1.3631,.8292,.3821;-1.0755,-1.5431,-.7319;.7041,1.2224,-1.0835;2.3782,-1.2179,-1.5229;2.2889,-1.1813,-2.482;.8882,-2.2996,2.0673;1.8033,-2.584,2.1586;-1.7483,.7606,1.5025;-1.8522,1.6351,1.0883;.8466,.4617,1.8021;1.1809,1.0397,2.4972;-.1406,.6195,1.7518;-1.9151,3.1585,-.0241;-2.7934,3.4339,-.308;-1.4679,3.9701,.2395;-.5726,1.4316,-1.7354;-1.0546,.5995,-1.5249;-1.0361,2.1183,-1.2142;.9307,-1.3223,2.0772; 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 1998 GEPOL Volume 1041.3127 GEPOL Surface-area 823.5814 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05190908 629.14764311 -1316.19955219 -2186.32846102 870.12890883 -0.13928167 -1369.65984040 682.60793132 2.00651029 44.999939668635 44.999939668635 89.999879337270 -45.133925219624 -4.030578853340 -49.164504072964 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4304 -530.8813 -530.7394 -530.5943 -530.5795 -530.4569 -530.4311 -530.3197 -530.1586 -31.9284 -30.8648 -30.7809 -30.7069 -30.5229 -30.3216 -30.1140 -29.9568 -29.8849 -17.1377 -17.0449 -16.6168 -16.4731 -16.4530 -16.3536 -16.2337 -16.1310 -15.9996 -15.9087 -13.8925 -13.6667 -13.3464 -12.6869 -12.5785 -12.4529 -12.2092 -12.0329 -11.5620 -10.7073 -10.6400 -10.4902 -10.4345 -10.3832 -10.3029 -10.1913 -10.0871 2.6766 3.5255 4.2053 4.4180 4.6757 5.2919 6.0996 6.1185 6.3731 7.3242 7.7000 8.1372 8.5779 9.0677 9.1857 9.4446 9.6708 9.9965 10.2804 20.9066 21.1267 21.3613 22.4614 22.9463 23.4172 23.5422 23.8215 24.0742 24.3733 24.5585 24.8309 25.4824 25.9246 26.0297 26.4952 26.7414 27.1544 27.4250 27.6342 27.7831 28.0686 28.8155 29.1712 29.5290 29.7515 30.6484 31.1734 31.2749 31.5053 31.7722 31.8850 32.1810 32.5140 32.8375 32.9262 33.2324 34.0865 34.6052 34.8551 35.7852 36.6449 37.2854 37.4333 38.8923 40.0626 46.6742 46.6904 47.0946 47.4169 47.5280 47.8385 47.8987 47.9535 47.9665 48.0371 48.0830 48.1063 48.1812 48.2670 48.3149 48.4153 48.4912 48.5283 48.5805 48.6500 48.7150 48.9490 49.3590 49.5892 50.4117 50.5533 52.0185 52.4167 52.6997 53.0588 53.4195 53.6202 54.1009 54.4071 54.6242 65.0632 67.7101 68.4558 68.7823 69.2843 69.7905 69.8812 70.5557 72.2304 72.7270 73.2345 73.7750 74.0430 74.3210 75.3572 75.6186 75.7562 78.1223 79.0812 687.2736 688.3250 689.4917 691.8643 694.1286 695.6972 695.8489 696.0057 698.3474 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894322 0.478790 0.476755 0.503067 0.478337 0.461061 -0.895466 0.473201 -0.906252 0.505794 0.478419 0.502725 -0.900732 0.474931 -0.904252 0.465253 -0.928649 0.461166 -0.896237 0.481727 0.483810 -0.850682 0.483264 0.483656 -0.930026 0.471845 0.472570 0.470248 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8943 0.5212 0.5232 0.4969 0.5217 0.5389 8.8955 0.5268 8.9063 0.4942 0.5216 0.4973 8.9007 0.5251 8.9043 0.5347 8.9286 0.5388 8.8962 0.5183 0.5162 8.8507 0.5167 0.5163 8.9300 0.5282 0.5274 0.5298 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8943 0.4788 0.4768 0.5031 0.4783 0.4611 -0.8955 0.4732 -0.9063 0.5058 0.4784 0.5027 -0.9007 0.4749 -0.9043 0.4653 -0.9286 0.4612 -0.8962 0.4817 0.4838 -0.8507 0.4833 0.4837 -0.9300 0.4718 0.4726 0.4702 1.7068 0.7940 0.7582 0.7740 0.7942 0.8076 1.6956 0.7616 1.6774 0.7716 0.7921 0.7723 1.6700 0.7596 1.6480 0.7682 1.6280 0.8057 1.7131 0.7537 0.7903 1.7470 0.7508 0.7507 1.6438 0.8012 0.7982 0.7974 1.7068 0.7940 0.7582 0.7740 0.7942 0.8076 1.6956 0.7616 1.6774 0.7716 0.7921 0.7723 1.6700 0.7596 1.6480 0.7682 1.6280 0.8057 1.7131 0.7537 0.7903 1.7470 0.7508 0.7507 1.6438 0.8012 0.7982 0.7974 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6158 0.7562 0.1497 0.1449 0.1765 0.5391 0.2359 0.6417 0.1172 0.6896 0.7593 0.6439 0.1396 0.5650 0.5100 0.2039 0.2617 0.7596 0.7691 0.6746 0.6992 0.1951 0.1046 0.7510 0.5919 0.1226 0.7502 0.7498 0.1235 0.6585 0.6721 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011185436 -686.979996855498 -1.07557 0.41613 -0.65945 0.17959 0.48609 0.66568 -0.38180 -0.28180 -0.66360 1.14820 2.91849 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2869,-2.6057,-.4926;.5087,-2.5709,.4745;.1613,-3.5359,-.7071;1.9403,.1091,-.9749;1.6313,-1.8203,-1.2168;-1.885,.1294,.7329;-1.7513,-.8487,-.8289;-2.5136,-1.2668,-1.2407;1.6022,.9985,-.5761;1.3512,.8171,.3935;-1.0677,-1.5498,-.7377;.7055,1.2259,-1.0741;2.3508,-1.2246,-1.5348;2.2346,-1.1764,-2.4907;.9432,-2.2945,2.0731;1.8699,-2.5465,2.1361;-1.7732,.7485,1.4799;-1.8679,1.6279,1.0729;.8188,.4572,1.8097;1.1406,1.0429,2.5048;-.1686,.6119,1.7417;-1.8999,3.1725,-.0174;-2.7687,3.4758,-.2993;-1.4333,3.9658,.2646;-.5651,1.4447,-1.7355;-1.0459,.6102,-1.5352;-1.0325,2.1281,-1.2119;.9518,-1.3163,2.0824; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.1817743217 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.446e-02 Time for diagonalization 0.005 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 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2869,-2.6057,-.4926;.5087,-2.5709,.4745;.1613,-3.5359,-.7071;1.9403,.1091,-.9749;1.6313,-1.8203,-1.2168;-1.885,.1294,.7329;-1.7513,-.8487,-.8289;-2.5136,-1.2668,-1.2407;1.6022,.9985,-.5761;1.3512,.8171,.3935;-1.0677,-1.5498,-.7377;.7055,1.2259,-1.0741;2.3508,-1.2246,-1.5348;2.2346,-1.1764,-2.4907;.9432,-2.2945,2.0731;1.8699,-2.5465,2.1361;-1.7732,.7485,1.4799;-1.8679,1.6279,1.0729;.8188,.4572,1.8097;1.1406,1.0429,2.5048;-.1686,.6119,1.7417;-1.8999,3.1725,-.0174;-2.7687,3.4758,-.2993;-1.4333,3.9658,.2646;-.5651,1.4447,-1.7355;-1.0459,.6102,-1.5352;-1.0325,2.1281,-1.2119;.9518,-1.3163,2.0824; 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 1992 GEPOL Volume 1041.9709 GEPOL Surface-area 824.2803 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.05194102 629.18177432 -1316.23371535 -2186.34447419 870.11075884 -0.13973559 -1369.65710197 682.60516094 2.00651442 44.999901350727 44.999901350727 89.999802701454 -45.133792081958 -4.030616783175 -49.164408865133 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4317 -530.8753 -530.7414 -530.5953 -530.5753 -530.4607 -530.4393 -530.3023 -530.1576 -31.9289 -30.8679 -30.7778 -30.7049 -30.5253 -30.3185 -30.1166 -29.9519 -29.8804 -17.1473 -17.0296 -16.6105 -16.4738 -16.4559 -16.3522 -16.2328 -16.1460 -16.0038 -15.9092 -13.8922 -13.6631 -13.3519 -12.6909 -12.5784 -12.4509 -12.2030 -12.0267 -11.5587 -10.7070 -10.6401 -10.4903 -10.4365 -10.3869 -10.3045 -10.1808 -10.0855 2.6755 3.5284 4.2054 4.4229 4.6849 5.2910 6.1049 6.1285 6.3756 7.3102 7.7045 8.1516 8.5844 9.0633 9.1901 9.4495 9.6752 9.9936 10.2721 20.8907 21.1317 21.3649 22.4755 22.9605 23.3814 23.5589 23.8224 24.0881 24.3818 24.5743 24.8361 25.4329 25.9128 26.0292 26.5220 26.7468 27.1476 27.4300 27.6323 27.7561 28.0453 28.8594 29.1268 29.5330 29.7473 30.6751 31.1806 31.3157 31.4796 31.7748 31.8493 32.1695 32.5145 32.8398 32.9107 33.2456 34.1112 34.6463 34.8475 35.8013 36.6700 37.2966 37.4124 38.8885 40.0916 46.6835 46.6880 47.0898 47.4037 47.5302 47.8414 47.9121 47.9561 47.9670 48.0354 48.0788 48.1138 48.1845 48.2620 48.3128 48.4181 48.4827 48.5356 48.5842 48.6563 48.7098 48.9566 49.3542 49.5868 50.4071 50.5356 52.0370 52.4508 52.6968 53.0267 53.4362 53.6127 54.1470 54.4176 54.6420 65.0901 67.7415 68.4586 68.8044 69.2642 69.7876 69.8488 70.5473 72.2618 72.7632 73.2627 73.7863 74.0459 74.3081 75.3326 75.6689 75.8004 78.0957 79.0678 687.2819 688.3448 689.4859 691.8646 694.1516 695.6871 695.8563 696.0179 698.3556 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894547 0.478612 0.476726 0.503021 0.478348 0.461350 -0.895469 0.473238 -0.906213 0.505960 0.478562 0.502439 -0.900713 0.474894 -0.904642 0.465013 -0.928674 0.461051 -0.896355 0.481829 0.483591 -0.850668 0.483293 0.483533 -0.929471 0.471988 0.472723 0.470582 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5214 0.5233 0.4970 0.5217 0.5387 8.8955 0.5268 8.9062 0.4940 0.5214 0.4976 8.9007 0.5251 8.9046 0.5350 8.9287 0.5389 8.8964 0.5182 0.5164 8.8507 0.5167 0.5165 8.9295 0.5280 0.5273 0.5294 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4786 0.4767 0.5030 0.4783 0.4613 -0.8955 0.4732 -0.9062 0.5060 0.4786 0.5024 -0.9007 0.4749 -0.9046 0.4650 -0.9287 0.4611 -0.8964 0.4818 0.4836 -0.8507 0.4833 0.4835 -0.9295 0.4720 0.4727 0.4706 1.7064 0.7943 0.7582 0.7740 0.7943 0.8075 1.6956 0.7616 1.6775 0.7715 0.7921 0.7726 1.6701 0.7596 1.6478 0.7685 1.6284 0.8057 1.7132 0.7536 0.7907 1.7468 0.7508 0.7508 1.6446 0.8009 0.7981 0.7972 1.7064 0.7943 0.7582 0.7740 0.7943 0.8075 1.6956 0.7616 1.6775 0.7715 0.7921 0.7726 1.6701 0.7596 1.6478 0.7685 1.6284 0.8057 1.7132 0.7536 0.7907 1.7468 0.7508 0.7508 1.6446 0.8009 0.7981 0.7972 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6159 0.7562 0.1501 0.1441 0.1767 0.5389 0.2362 0.6414 0.1184 0.6882 0.7593 0.6446 0.1377 0.5648 0.5104 0.2039 0.2616 0.7597 0.7694 0.6737 0.6995 0.1963 0.1041 0.7509 0.5910 0.1234 0.7502 0.7500 0.1236 0.6598 0.6717 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011198767 -686.980009559837 -1.08708 0.41087 -0.67621 0.23361 0.49175 0.72535 -0.38013 -0.27791 -0.65804 1.19013 3.02507 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2869,-2.6057,-.4926;.5087,-2.5709,.4745;.1613,-3.5359,-.7071;1.9403,.1091,-.9749;1.6313,-1.8203,-1.2168;-1.885,.1294,.7329;-1.7513,-.8487,-.8289;-2.5136,-1.2668,-1.2407;1.6022,.9985,-.5761;1.3512,.8171,.3935;-1.0677,-1.5498,-.7377;.7055,1.2259,-1.0741;2.3508,-1.2246,-1.5348;2.2346,-1.1764,-2.4907;.9432,-2.2945,2.0731;1.8699,-2.5465,2.1361;-1.7732,.7485,1.4799;-1.8679,1.6279,1.0729;.8188,.4572,1.8097;1.1406,1.0429,2.5048;-.1686,.6119,1.7417;-1.8999,3.1725,-.0174;-2.7687,3.4758,-.2993;-1.4333,3.9658,.2646;-.5651,1.4447,-1.7355;-1.0459,.6102,-1.5352;-1.0325,2.1281,-1.2119;.9518,-1.3163,2.0824; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 629.1817743217 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.446e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.043 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2869,-2.6057,-.4926;.5087,-2.5709,.4745;.1613,-3.5359,-.7071;1.9403,.1091,-.9749;1.6313,-1.8203,-1.2168;-1.885,.1294,.7329;-1.7513,-.8487,-.8289;-2.5136,-1.2668,-1.2407;1.6022,.9985,-.5761;1.3512,.8171,.3935;-1.0677,-1.5498,-.7377;.7055,1.2259,-1.0741;2.3508,-1.2246,-1.5348;2.2346,-1.1764,-2.4907;.9432,-2.2945,2.0731;1.8699,-2.5465,2.1361;-1.7732,.7485,1.4799;-1.8679,1.6279,1.0729;.8188,.4572,1.8097;1.1406,1.0429,2.5048;-.1686,.6119,1.7417;-1.8999,3.1725,-.0174;-2.7687,3.4758,-.2993;-1.4333,3.9658,.2646;-.5651,1.4447,-1.7355;-1.0459,.6102,-1.5352;-1.0325,2.1281,-1.2119;.9518,-1.3163,2.0824; 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 1992 GEPOL Volume 1041.9709 GEPOL Surface-area 824.2803 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05193186 629.18177432 -1316.23370618 -2186.34374296 870.11003678 -0.13973597 -1369.65650832 682.60457646 2.00651527 44.999901348571 44.999901348571 89.999802697142 -45.133774414621 -4.030616033497 -49.164390448118 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4335 -530.8706 -530.7417 -530.5913 -530.5742 -530.4526 -530.4419 -530.3023 -530.1655 -31.9293 -30.8667 -30.7772 -30.7049 -30.5240 -30.3182 -30.1166 -29.9515 -29.8818 -17.1476 -17.0299 -16.6101 -16.4728 -16.4554 -16.3518 -16.2321 -16.1452 -16.0037 -15.9109 -13.8915 -13.6633 -13.3514 -12.6904 -12.5779 -12.4511 -12.2027 -12.0266 -11.5587 -10.7065 -10.6393 -10.4894 -10.4359 -10.3872 -10.3027 -10.1808 -10.0877 2.6756 3.5287 4.2055 4.4233 4.6850 5.2910 6.1051 6.1290 6.3754 7.3102 7.7049 8.1517 8.5845 9.0631 9.1904 9.4493 9.6757 9.9933 10.2720 20.8907 21.1316 21.3650 22.4755 22.9606 23.3812 23.5589 23.8226 24.0881 24.3820 24.5740 24.8361 25.4322 25.9129 26.0295 26.5222 26.7470 27.1476 27.4302 27.6324 27.7561 28.0455 28.8594 29.1276 29.5329 29.7482 30.6754 31.1810 31.3162 31.4803 31.7754 31.8500 32.1699 32.5147 32.8403 32.9108 33.2456 34.1118 34.6464 34.8480 35.8014 36.6696 37.2967 37.4117 38.8885 40.0917 46.6832 46.6877 47.0896 47.4040 47.5306 47.8414 47.9125 47.9563 47.9678 48.0359 48.0794 48.1138 48.1848 48.2627 48.3124 48.4185 48.4839 48.5360 48.5846 48.6564 48.7085 48.9562 49.3540 49.5865 50.4073 50.5347 52.0376 52.4512 52.6970 53.0263 53.4364 53.6130 54.1484 54.4179 54.6425 65.0912 67.7417 68.4592 68.8036 69.2648 69.7876 69.8488 70.5478 72.2628 72.7631 73.2631 73.7865 74.0452 74.3087 75.3328 75.6689 75.8003 78.0955 79.0676 687.2845 688.3462 689.4853 691.8684 694.1512 695.6886 695.8557 696.0160 698.3544 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894541 0.478610 0.476719 0.503020 0.478331 0.461378 -0.895353 0.473196 -0.906239 0.505967 0.478525 0.502452 -0.900660 0.474871 -0.904641 0.465008 -0.928783 0.461085 -0.896353 0.481828 0.483607 -0.850600 0.483265 0.483514 -0.929512 0.471991 0.472728 0.470587 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5214 0.5233 0.4970 0.5217 0.5386 8.8954 0.5268 8.9062 0.4940 0.5215 0.4975 8.9007 0.5251 8.9046 0.5350 8.9288 0.5389 8.8964 0.5182 0.5164 8.8506 0.5167 0.5165 8.9295 0.5280 0.5273 0.5294 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4786 0.4767 0.5030 0.4783 0.4614 -0.8954 0.4732 -0.9062 0.5060 0.4785 0.5025 -0.9007 0.4749 -0.9046 0.4650 -0.9288 0.4611 -0.8964 0.4818 0.4836 -0.8506 0.4833 0.4835 -0.9295 0.4720 0.4727 0.4706 1.7064 0.7943 0.7582 0.7740 0.7943 0.8075 1.6958 0.7616 1.6775 0.7715 0.7921 0.7726 1.6701 0.7597 1.6478 0.7685 1.6282 0.8056 1.7132 0.7536 0.7907 1.7469 0.7508 0.7508 1.6445 0.8009 0.7981 0.7972 1.7064 0.7943 0.7582 0.7740 0.7943 0.8075 1.6958 0.7616 1.6775 0.7715 0.7921 0.7726 1.6701 0.7597 1.6478 0.7685 1.6282 0.8056 1.7132 0.7536 0.7907 1.7469 0.7508 0.7508 1.6445 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