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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2322,.2986,-1.6111;1.1826,.8817,-.8251;.3088,.1596,-1.8807;-1.53,-.9551,-1.2758;-2.0435,1.194,-1.282;1.1962,1.6597,.8423;.3261,1.3734,1.1607;-1.3508,-1.8424,.208;-.3903,-2.0021,.1598;1.8139,1.0117,1.2348;-1.431,-1.0666,.7944;-1.519,-.3133,-2.0254;-2.0124,-.7243,-2.7435;-2.2033,1.9762,-.7145;-1.4077,2.5079,-.8212;-1.4198,.6313,1.5427;-1.9445,.8513,2.3203;-1.8079,1.1522,.8049;1.4777,-1.9119,-.0488;1.445,-1.1703,-.6999;1.921,-2.6369,-.5012;2.7828,-.404,1.8696;2.33,-.5813,2.6994;2.3887,-1.0394,1.2382; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.5786041127 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.551e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2322,.2986,-1.6111;1.1826,.8817,-.8251;.3088,.1596,-1.8807;-1.53,-.9551,-1.2758;-2.0435,1.194,-1.282;1.1962,1.6597,.8423;.3261,1.3734,1.1607;-1.3508,-1.8424,.208;-.3903,-2.0021,.1598;1.8139,1.0117,1.2348;-1.431,-1.0666,.7944;-1.519,-.3133,-2.0254;-2.0124,-.7243,-2.7435;-2.2033,1.9762,-.7145;-1.4077,2.5079,-.8212;-1.4198,.6313,1.5427;-1.9445,.8513,2.3203;-1.8079,1.1522,.8049;1.4777,-1.9119,-.0488;1.445,-1.1703,-.6999;1.921,-2.6369,-.5012;2.7828,-.404,1.8696;2.33,-.5813,2.6994;2.3887,-1.0394,1.2382; 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 1743 GEPOL Volume 934.0049 GEPOL Surface-area 743.8642 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30164397 497.57860411 -1107.88024808 -1832.36761635 724.48736827 -0.06587482 -1216.75110104 606.44945707 2.00635203 40.000038474980 40.000038474980 80.000076949959 -40.084261213853 -3.573330378036 -43.657591591890 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3424 -530.3210 -530.2937 -530.1087 -530.0558 -529.9224 -529.8862 -529.7828 -30.5680 -30.3749 -30.2042 -29.9989 -29.9258 -29.8650 -29.5829 -29.4475 -16.3132 -16.2019 -16.1192 -15.8816 -15.7953 -15.6809 -15.5971 -15.4711 -13.3416 -12.9041 -12.8185 -12.3561 -12.1513 -11.9852 -11.9001 -11.4328 -10.2252 -10.1961 -10.1538 -10.0287 -9.9283 -9.9042 -9.8757 -9.7108 2.7405 4.0303 4.4033 4.8475 5.1351 6.1154 6.4426 7.0916 7.9490 8.2105 8.7058 8.8619 9.2287 9.2877 9.3760 9.5180 22.6715 22.7252 23.2286 23.2933 23.8057 23.9997 24.2977 24.8840 25.1298 25.3026 25.6658 26.0487 26.5758 26.6659 27.2448 27.5883 27.6039 27.9117 28.0160 28.6140 29.1731 30.1427 30.2317 30.5710 30.7944 31.1436 31.8238 32.0679 32.4358 32.7965 33.1904 33.2785 33.8191 34.0341 34.9316 36.0525 37.2659 38.7006 39.2645 39.6258 46.0679 46.7086 48.1175 48.1282 48.2006 48.3414 48.3572 48.3994 48.5532 48.5925 48.6155 48.7134 48.7412 48.8142 48.9202 48.9621 49.0937 49.2228 49.2923 49.4366 49.5163 49.8935 50.2950 51.7391 52.6010 53.2600 53.6806 54.1095 54.5178 54.8925 55.1276 55.5678 67.7673 68.0271 68.8480 69.1565 69.2049 69.7861 69.9576 70.4735 73.2200 73.5646 74.0752 74.1617 74.3442 74.4713 74.7833 74.8911 686.5359 688.0269 692.4293 693.0704 693.7624 694.5135 695.5845 696.4213 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.938851 0.447002 0.452387 0.463954 0.463506 -0.940982 0.442935 -0.935581 0.451656 0.446007 0.452731 -0.899763 0.471129 -0.911285 0.458270 -0.896352 0.468081 0.463674 -0.895661 0.463063 0.469260 -0.911107 0.457646 0.458283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9389 0.5530 0.5476 0.5360 0.5365 8.9410 0.5571 8.9356 0.5483 0.5540 0.5473 8.8998 0.5289 8.9113 0.5417 8.8964 0.5319 0.5363 8.8957 0.5369 0.5307 8.9111 0.5424 0.5417 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9389 0.4470 0.4524 0.4640 0.4635 -0.9410 0.4429 -0.9356 0.4517 0.4460 0.4527 -0.8998 0.4711 -0.9113 0.4583 -0.8964 0.4681 0.4637 -0.8957 0.4631 0.4693 -0.9111 0.4576 0.4583 1.6018 0.8270 0.8164 0.8107 0.8086 1.5907 0.8251 1.6088 0.8176 0.8280 0.8166 1.6823 0.7640 1.6323 0.7758 1.6806 0.7665 0.8075 1.6884 0.8116 0.7652 1.6267 0.7751 0.8130 1.6018 0.8270 0.8164 0.8107 0.8086 1.5907 0.8251 1.6088 0.8176 0.8280 0.8166 1.6823 0.7640 1.6323 0.7758 1.6806 0.7665 0.8075 1.6884 0.8116 0.7652 1.6267 0.7751 0.8130 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6808 0.7039 0.1721 0.1473 0.1102 0.1715 0.6355 0.1384 0.6701 0.7123 0.6866 0.1100 0.6990 0.6949 0.1193 0.1433 0.1232 0.7608 0.7737 0.1566 0.7647 0.6488 0.6345 0.7637 0.1331 0.7764 0.6790 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009244074 -610.240124508528 -1.03453 -0.19183 -1.22636 -1.02598 -0.16331 -1.18929 0.21425 -0.04678 0.16746 1.71651 4.36303 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2299,.2977,-1.6103;1.1811,.8776,-.8223;.3057,.161,-1.8788;-1.5329,-.956,-1.2743;-2.0454,1.192,-1.2805;1.1946,1.6563,.8416;.324,1.374,1.1649;-1.3504,-1.8415,.2083;-.3902,-2.0006,.1591;1.8113,1.0118,1.2423;-1.4301,-1.065,.7938;-1.5191,-.3146,-2.0244;-2.0043,-.7276,-2.7456;-2.2045,1.9744,-.7118;-1.4116,2.5089,-.8246;-1.4173,.6334,1.5393;-1.9381,.8582,2.3168;-1.8061,1.1518,.8003;1.4741,-1.9099,-.0508;1.4474,-1.166,-.6997;1.9195,-2.634,-.5022;2.785,-.4066,1.8694;2.3326,-.5865,2.6991;2.3898,-1.039,1.2363; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.8603357065 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.546e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2299,.2977,-1.6103;1.1811,.8776,-.8223;.3057,.161,-1.8788;-1.5329,-.956,-1.2743;-2.0454,1.192,-1.2805;1.1946,1.6563,.8416;.324,1.374,1.1649;-1.3504,-1.8415,.2083;-.3902,-2.0006,.1591;1.8113,1.0118,1.2423;-1.4301,-1.065,.7938;-1.5191,-.3146,-2.0244;-2.0043,-.7276,-2.7456;-2.2045,1.9744,-.7118;-1.4116,2.5089,-.8246;-1.4173,.6334,1.5393;-1.9381,.8582,2.3168;-1.8061,1.1518,.8003;1.4741,-1.9099,-.0508;1.4474,-1.166,-.6997;1.9195,-2.634,-.5022;2.785,-.4066,1.8694;2.3326,-.5865,2.6991;2.3898,-1.039,1.2363; 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 1739 GEPOL Volume 933.5065 GEPOL Surface-area 743.0438 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30184726 497.86033571 -1108.16218297 -1832.93982319 724.77764023 -0.06571947 -1216.75837952 606.45653226 2.00634063 40.000027855485 40.000027855485 80.000055710970 -40.085070009595 -3.573582339756 -43.658652349351 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3384 -530.3205 -530.2887 -530.1204 -530.0534 -529.9213 -529.8837 -529.7868 -30.5737 -30.3771 -30.2110 -29.9982 -29.9274 -29.8660 -29.5834 -29.4441 -16.3227 -16.2027 -16.1266 -15.8779 -15.7947 -15.6823 -15.5973 -15.4637 -13.3492 -12.9066 -12.8223 -12.3596 -12.1506 -11.9888 -11.9026 -11.4299 -10.2269 -10.1958 -10.1538 -10.0317 -9.9305 -9.9031 -9.8734 -9.7080 2.7487 4.0328 4.4135 4.8533 5.1381 6.1215 6.4540 7.0963 7.9578 8.2133 8.7118 8.8785 9.2430 9.2987 9.3801 9.5289 22.6622 22.7190 23.2258 23.2883 23.8002 23.9975 24.2973 24.8777 25.1216 25.2951 25.6576 26.0478 26.5810 26.6599 27.2420 27.5925 27.6086 27.9131 28.0299 28.6247 29.1862 30.1551 30.2575 30.5837 30.8062 31.1534 31.8263 32.0984 32.4491 32.7974 33.2135 33.2775 33.8251 34.0498 34.9400 36.0569 37.2679 38.6851 39.2569 39.6212 46.0814 46.7136 48.1151 48.1250 48.2030 48.3407 48.3590 48.3988 48.5493 48.5916 48.6150 48.7106 48.7389 48.8128 48.9207 48.9626 49.0957 49.2195 49.2845 49.4379 49.5069 49.8916 50.3034 51.7300 52.6043 53.2536 53.6759 54.1038 54.5089 54.8742 55.1354 55.5719 67.7806 68.0233 68.8547 69.1801 69.2503 69.8336 69.9972 70.5266 73.2730 73.6041 74.1151 74.1811 74.3538 74.4691 74.7623 74.8762 686.5538 688.0324 692.4382 693.0759 693.7804 694.5498 695.5920 696.4564 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.939160 0.447141 0.452349 0.464069 0.463749 -0.941053 0.443149 -0.935858 0.451794 0.445864 0.452806 -0.899814 0.471101 -0.911011 0.458451 -0.896661 0.467997 0.464002 -0.895913 0.463135 0.469149 -0.911046 0.457664 0.458095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9392 0.5529 0.5477 0.5359 0.5363 8.9411 0.5569 8.9359 0.5482 0.5541 0.5472 8.8998 0.5289 8.9110 0.5415 8.8967 0.5320 0.5360 8.8959 0.5369 0.5309 8.9110 0.5423 0.5419 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9392 0.4471 0.4523 0.4641 0.4637 -0.9411 0.4431 -0.9359 0.4518 0.4459 0.4528 -0.8998 0.4711 -0.9110 0.4585 -0.8967 0.4680 0.4640 -0.8959 0.4631 0.4691 -0.9110 0.4577 0.4581 1.6017 0.8270 0.8165 0.8106 0.8082 1.5909 0.8250 1.6086 0.8176 0.8280 0.8165 1.6824 0.7640 1.6330 0.7756 1.6806 0.7666 0.8073 1.6881 0.8116 0.7653 1.6266 0.7751 0.8132 1.6017 0.8270 0.8165 0.8106 0.8082 1.5909 0.8250 1.6086 0.8176 0.8280 0.8165 1.6824 0.7640 1.6330 0.7756 1.6806 0.7666 0.8073 1.6881 0.8116 0.7653 1.6266 0.7751 0.8132 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6802 0.7037 0.1728 0.1479 0.1106 0.1718 0.6351 0.1382 0.6698 0.7113 0.6870 0.1111 0.6986 0.6949 0.1198 0.1429 0.1231 0.7608 0.7736 0.1577 0.7648 0.6475 0.6338 0.7637 0.1330 0.7764 0.6793 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009253082 -610.240191670605 -1.02539 -0.19539 -1.22077 -1.01383 -0.15882 -1.17265 0.21798 -0.04888 0.16910 1.70117 4.32404 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2257,.2998,-1.6027;1.1733,.877,-.8129;.3015,.1622,-1.8721;-1.5296,-.9605,-1.2736;-2.0499,1.1872,-1.2799;1.1896,1.6544,.8489;.3202,1.3638,1.1731;-1.3487,-1.8385,.2093;-.3886,-1.9963,.1594;1.8092,1.0077,1.2423;-1.4286,-1.0608,.7932;-1.5184,-.3174,-2.0226;-1.9891,-.735,-2.7493;-2.2098,1.9687,-.7086;-1.4216,2.5086,-.8296;-1.4108,.6399,1.53;-1.9243,.8724,2.3084;-1.7977,1.1593,.79;1.4699,-1.9046,-.0537;1.4351,-1.1619,-.7044;1.9156,-2.6274,-.5064;2.7896,-.4118,1.8712;2.3385,-.5974,2.7007;2.3938,-1.0397,1.2352; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4547626623 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.520e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2257,.2998,-1.6027;1.1733,.877,-.8129;.3015,.1622,-1.8721;-1.5296,-.9605,-1.2736;-2.0499,1.1872,-1.2799;1.1896,1.6544,.8489;.3202,1.3638,1.1731;-1.3487,-1.8385,.2093;-.3886,-1.9963,.1594;1.8092,1.0077,1.2423;-1.4286,-1.0608,.7932;-1.5184,-.3174,-2.0226;-1.9891,-.735,-2.7493;-2.2098,1.9687,-.7086;-1.4216,2.5086,-.8296;-1.4108,.6399,1.53;-1.9243,.8724,2.3084;-1.7977,1.1593,.79;1.4699,-1.9046,-.0537;1.4351,-1.1619,-.7044;1.9156,-2.6274,-.5064;2.7896,-.4118,1.8712;2.3385,-.5974,2.7007;2.3938,-1.0397,1.2352; 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 1734 GEPOL Volume 932.4979 GEPOL Surface-area 741.3815 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30219859 498.45476266 -1108.75696125 -1834.11859371 725.36163246 -0.06574511 -1216.76384775 606.46164916 2.00633272 40.000011602044 40.000011602044 80.000023204088 -40.085852411999 -3.574073450862 -43.659925862861 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3272 -530.3145 -530.2751 -530.1392 -530.0499 -529.9179 -529.8874 -529.7876 -30.5826 -30.3783 -30.2169 -29.9949 -29.9307 -29.8683 -29.5792 -29.4366 -16.3331 -16.1986 -16.1355 -15.8809 -15.7978 -15.6800 -15.5989 -15.4485 -13.3612 -12.9132 -12.8242 -12.3659 -12.1574 -11.9877 -11.9017 -11.4264 -10.2280 -10.1884 -10.1468 -10.0401 -9.9286 -9.9009 -9.8723 -9.7075 2.7615 4.0391 4.4316 4.8644 5.1423 6.1271 6.4714 7.1147 7.9789 8.2215 8.7295 8.9103 9.2669 9.3116 9.3936 9.5629 22.6346 22.7151 23.2068 23.2768 23.8028 23.9882 24.3009 24.8681 25.1086 25.2778 25.6322 26.0576 26.5858 26.6440 27.2398 27.5758 27.6091 27.9123 28.0572 28.6388 29.2162 30.1820 30.3255 30.6328 30.8234 31.1748 31.8455 32.1446 32.4677 32.7969 33.2496 33.2840 33.8335 34.0968 34.9545 36.0883 37.3103 38.6811 39.2484 39.6333 46.1182 46.7203 48.1144 48.1249 48.2001 48.3378 48.3581 48.4007 48.5470 48.5870 48.6168 48.7056 48.7332 48.8142 48.9253 48.9624 49.1025 49.2193 49.2830 49.4474 49.5096 49.8778 50.2827 51.7297 52.5822 53.2447 53.6559 54.0960 54.4924 54.8384 55.1729 55.5954 67.8172 68.0278 68.8813 69.2484 69.3338 69.9149 70.0801 70.5910 73.2746 73.6112 74.2441 74.2676 74.3331 74.5597 74.7543 74.8629 686.5873 688.0467 692.4614 693.1269 693.7998 694.6703 695.6323 696.5214 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.939237 0.447088 0.452507 0.464219 0.464171 -0.942070 0.443597 -0.936137 0.452011 0.445332 0.452904 -0.899849 0.471122 -0.910297 0.458968 -0.897043 0.467937 0.464776 -0.896646 0.463326 0.468846 -0.911041 0.457529 0.457986 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9392 0.5529 0.5475 0.5358 0.5358 8.9421 0.5564 8.9361 0.5480 0.5547 0.5471 8.8998 0.5289 8.9103 0.5410 8.8970 0.5321 0.5352 8.8966 0.5367 0.5312 8.9110 0.5425 0.5420 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9392 0.4471 0.4525 0.4642 0.4642 -0.9421 0.4436 -0.9361 0.4520 0.4453 0.4529 -0.8998 0.4711 -0.9103 0.4590 -0.8970 0.4679 0.4648 -0.8966 0.4633 0.4688 -0.9110 0.4575 0.4580 1.6021 0.8272 0.8165 0.8104 0.8077 1.5901 0.8251 1.6086 0.8177 0.8283 0.8164 1.6826 0.7640 1.6350 0.7750 1.6815 0.7666 0.8068 1.6872 0.8115 0.7655 1.6263 0.7752 0.8133 1.6021 0.8272 0.8165 0.8104 0.8077 1.5901 0.8251 1.6086 0.8177 0.8283 0.8164 1.6826 0.7640 1.6350 0.7750 1.6815 0.7666 0.8068 1.6872 0.8115 0.7655 1.6263 0.7752 0.8133 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6795 0.7026 0.1747 0.1489 0.1117 0.1726 0.6342 0.1382 0.6693 0.7081 0.6880 0.1146 0.6975 0.6948 0.1208 0.1421 0.1231 0.7607 0.7731 0.1605 0.7648 0.6441 0.6317 0.7640 0.1327 0.7766 0.6797 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009278359 -610.240231660278 -1.01256 -0.20736 -1.21993 -1.01690 -0.15055 -1.16745 0.19180 -0.05682 0.13498 1.69393 4.30562 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2197,.3021,-1.5961;1.1686,.88,-.8062;.2945,.1648,-1.8638;-1.5291,-.9628,-1.2712;-2.0558,1.183,-1.2817;1.1854,1.6501,.856;.3152,1.3554,1.1771;-1.3476,-1.8358,.2113;-.3872,-1.9935,.1597;1.8052,1.004,1.2494;-1.4264,-1.0565,.7933;-1.5182,-.3196,-2.0206;-1.9728,-.7438,-2.7542;-2.2154,1.9625,-.7074;-1.4324,2.5084,-.837;-1.4023,.6478,1.5219;-1.9079,.8889,2.3032;-1.7931,1.1629,.7793;1.465,-1.9018,-.0578;1.4339,-1.1538,-.7039;1.9107,-2.6226,-.5135;2.7938,-.4186,1.8717;2.3464,-.6086,2.7021;2.3946,-1.0429,1.2344; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.9910341501 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.504e-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 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2197,.3021,-1.5961;1.1686,.88,-.8062;.2945,.1648,-1.8638;-1.5291,-.9628,-1.2712;-2.0558,1.183,-1.2817;1.1854,1.6501,.856;.3152,1.3554,1.1771;-1.3476,-1.8358,.2113;-.3872,-1.9935,.1597;1.8052,1.004,1.2494;-1.4264,-1.0565,.7933;-1.5182,-.3196,-2.0206;-1.9728,-.7438,-2.7542;-2.2154,1.9625,-.7074;-1.4324,2.5084,-.837;-1.4023,.6478,1.5219;-1.9079,.8889,2.3032;-1.7931,1.1629,.7793;1.465,-1.9018,-.0578;1.4339,-1.1538,-.7039;1.9107,-2.6226,-.5135;2.7938,-.4186,1.8717;2.3464,-.6086,2.7021;2.3946,-1.0429,1.2344; 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 1731 GEPOL Volume 931.5874 GEPOL Surface-area 739.8854 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30253567 498.99103415 -1109.29356982 -1835.20242427 725.90885445 -0.06567654 -1216.76321471 606.46067905 2.00633488 39.999992665686 39.999992665686 79.999985331371 -40.085807215234 -3.574485777039 -43.660292992273 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3201 -530.3194 -530.2782 -530.1512 -530.0484 -529.9181 -529.8863 -529.7721 -30.5869 -30.3765 -30.2160 -29.9903 -29.9319 -29.8658 -29.5707 -29.4260 -16.3391 -16.1960 -16.1381 -15.8802 -15.7982 -15.6769 -15.5968 -15.4432 -13.3711 -12.9190 -12.8261 -12.3687 -12.1560 -11.9843 -11.9008 -11.4190 -10.2290 -10.1844 -10.1424 -10.0454 -9.9278 -9.8993 -9.8681 -9.6973 2.7719 4.0404 4.4420 4.8693 5.1413 6.1345 6.4781 7.1380 7.9921 8.2254 8.7361 8.9510 9.2853 9.3282 9.4101 9.5850 22.6142 22.7129 23.1962 23.2652 23.7912 23.9836 24.2915 24.8632 25.0925 25.2544 25.6014 26.0565 26.5971 26.6233 27.2408 27.5567 27.6112 27.8998 28.0729 28.6492 29.2392 30.2068 30.3830 30.6774 30.8476 31.1904 31.8647 32.1778 32.4842 32.7783 33.2576 33.3077 33.8450 34.1303 34.9616 36.1043 37.3514 38.6834 39.2387 39.6090 46.1528 46.7298 48.1114 48.1265 48.2041 48.3395 48.3639 48.4036 48.5443 48.5853 48.6201 48.7037 48.7324 48.8172 48.9317 48.9637 49.1093 49.2201 49.2797 49.4521 49.5043 49.8764 50.2827 51.7201 52.5655 53.2334 53.6348 54.0871 54.4757 54.8109 55.1998 55.6236 67.8422 68.0299 68.8847 69.3052 69.3919 69.9369 70.1109 70.6935 73.3044 73.6292 74.2894 74.3162 74.3539 74.5867 74.7784 74.8624 686.6183 688.0582 692.4663 693.1612 693.8184 694.7953 695.6501 696.5823 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.939573 0.447142 0.452599 0.464415 0.464692 -0.943198 0.444142 -0.936430 0.452249 0.444768 0.452977 -0.900006 0.471282 -0.909618 0.459399 -0.897525 0.468060 0.465577 -0.897237 0.463513 0.468645 -0.911095 0.457445 0.457777 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9396 0.5529 0.5474 0.5356 0.5353 8.9432 0.5559 8.9364 0.5478 0.5552 0.5470 8.9000 0.5287 8.9096 0.5406 8.8975 0.5319 0.5344 8.8972 0.5365 0.5314 8.9111 0.5426 0.5422 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9396 0.4471 0.4526 0.4644 0.4647 -0.9432 0.4441 -0.9364 0.4522 0.4448 0.4530 -0.9000 0.4713 -0.9096 0.4594 -0.8975 0.4681 0.4656 -0.8972 0.4635 0.4686 -0.9111 0.4574 0.4578 1.6022 0.8273 0.8167 0.8102 0.8070 1.5891 0.8253 1.6086 0.8176 0.8287 0.8163 1.6828 0.7639 1.6367 0.7746 1.6822 0.7665 0.8061 1.6867 0.8113 0.7657 1.6259 0.7753 0.8135 1.6022 0.8273 0.8167 0.8102 0.8070 1.5891 0.8253 1.6086 0.8176 0.8287 0.8163 1.6828 0.7639 1.6367 0.7746 1.6822 0.7665 0.8061 1.6867 0.8113 0.7657 1.6259 0.7753 0.8135 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 0.7014 0.1763 0.1497 0.1129 0.1733 0.6332 0.1381 0.6688 0.7047 0.6893 0.1182 0.6964 0.6949 0.1219 0.1413 0.1228 0.7606 0.7728 0.1628 0.7645 0.6410 0.6299 0.7641 0.1324 0.7767 0.6801 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009299553 -610.240265319535 -0.99578 -0.22002 -1.21580 -1.00765 -0.14378 -1.15144 0.17367 -0.06390 0.10977 1.67810 4.26540 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2144,.3071,-1.59;1.1645,.8835,-.7984;.2888,.1679,-1.8564;-1.5301,-.9634,-1.2682;-2.0629,1.1784,-1.285;1.1824,1.6457,.864;.3101,1.3497,1.1795;-1.3458,-1.8341,.2137;-.3848,-1.9914,.1604;1.8015,1.0009,1.2591;-1.4237,-1.0537,.7944;-1.5172,-.3218,-2.0194;-1.9562,-.7535,-2.7592;-2.222,1.9568,-.7097;-1.4442,2.5083,-.847;-1.3949,.6554,1.5151;-1.8904,.9066,2.3009;-1.7905,1.1678,.7713;1.4629,-1.8999,-.0615;1.4298,-1.1477,-.7039;1.906,-2.6191,-.5227;2.7974,-.4259,1.8722;2.354,-.621,2.7034;2.3958,-1.0474,1.2332; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.3440002279 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.495e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2144,.3071,-1.59;1.1645,.8835,-.7984;.2888,.1679,-1.8564;-1.5301,-.9634,-1.2682;-2.0629,1.1784,-1.285;1.1824,1.6457,.864;.3101,1.3497,1.1795;-1.3458,-1.8341,.2137;-.3848,-1.9914,.1604;1.8015,1.0009,1.2591;-1.4237,-1.0537,.7944;-1.5172,-.3218,-2.0194;-1.9562,-.7535,-2.7592;-2.222,1.9568,-.7097;-1.4442,2.5083,-.847;-1.3949,.6554,1.5151;-1.8904,.9066,2.3009;-1.7905,1.1678,.7713;1.4629,-1.8999,-.0615;1.4298,-1.1477,-.7039;1.906,-2.6191,-.5227;2.7974,-.4259,1.8722;2.354,-.621,2.7034;2.3958,-1.0474,1.2332; 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 1730 GEPOL Volume 930.9127 GEPOL Surface-area 738.7764 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30277677 499.34400023 -1109.64677700 -1835.92145438 726.27467738 -0.06570908 -1216.75917955 606.45640278 2.00634238 39.999975990820 39.999975990820 79.999951981641 -40.085375085223 -3.574757414817 -43.660132500040 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3249 -530.3175 -530.2863 -530.1574 -530.0447 -529.9206 -529.8827 -529.7546 -30.5885 -30.3736 -30.2128 -29.9852 -29.9318 -29.8612 -29.5632 -29.4155 -16.3420 -16.1941 -16.1356 -15.8813 -15.7991 -15.6748 -15.5941 -15.4491 -13.3760 -12.9223 -12.8272 -12.3694 -12.1500 -11.9789 -11.8967 -11.4119 -10.2299 -10.1814 -10.1393 -10.0497 -9.9256 -9.8973 -9.8643 -9.6874 2.7789 4.0398 4.4467 4.8716 5.1396 6.1407 6.4765 7.1567 7.9999 8.2306 8.7347 8.9808 9.3026 9.3374 9.4258 9.5967 22.5960 22.7201 23.1900 23.2549 23.7819 23.9827 24.2826 24.8666 25.0809 25.2345 25.5727 26.0554 26.5965 26.6098 27.2393 27.5412 27.6049 27.8838 28.0782 28.6531 29.2547 30.2226 30.4225 30.7064 30.8813 31.1969 31.8825 32.1945 32.4968 32.7618 33.2489 33.3223 33.8485 34.1543 34.9585 36.1114 37.3895 38.6829 39.2375 39.5970 46.1809 46.7365 48.1106 48.1313 48.2077 48.3425 48.3711 48.4061 48.5421 48.5864 48.6240 48.7053 48.7332 48.8198 48.9367 48.9642 49.1149 49.2235 49.2776 49.4561 49.5050 49.8769 50.2867 51.7048 52.5607 53.2258 53.6143 54.0780 54.4605 54.7891 55.2194 55.6445 67.8566 68.0381 68.8849 69.3481 69.4253 69.9218 70.1099 70.7829 73.3178 73.6290 74.2989 74.3218 74.3890 74.5993 74.8213 74.8766 686.6421 688.0642 692.4597 693.1807 693.8342 694.8891 695.6527 696.6326 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.940138 0.447165 0.452662 0.464545 0.465106 -0.944283 0.444741 -0.936487 0.452374 0.444343 0.453052 -0.900016 0.471426 -0.909148 0.459729 -0.897715 0.468222 0.466172 -0.897540 0.463517 0.468591 -0.911283 0.457330 0.457637 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9401 0.5528 0.5473 0.5355 0.5349 8.9443 0.5553 8.9365 0.5476 0.5557 0.5469 8.9000 0.5286 8.9091 0.5403 8.8977 0.5318 0.5338 8.8975 0.5365 0.5314 8.9113 0.5427 0.5424 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9401 0.4472 0.4527 0.4645 0.4651 -0.9443 0.4447 -0.9365 0.4524 0.4443 0.4531 -0.9000 0.4714 -0.9091 0.4597 -0.8977 0.4682 0.4662 -0.8975 0.4635 0.4686 -0.9113 0.4573 0.4576 1.6019 0.8274 0.8169 0.8101 0.8066 1.5881 0.8253 1.6087 0.8177 0.8291 0.8160 1.6831 0.7639 1.6379 0.7742 1.6831 0.7664 0.8054 1.6864 0.8114 0.7658 1.6253 0.7754 0.8136 1.6019 0.8274 0.8169 0.8101 0.8066 1.5881 0.8253 1.6087 0.8177 0.8291 0.8160 1.6831 0.7639 1.6379 0.7742 1.6831 0.7664 0.8054 1.6864 0.8114 0.7658 1.6253 0.7754 0.8136 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6779 0.7004 0.1775 0.1506 0.1141 0.1737 0.6327 0.1379 0.6685 0.7015 0.6904 0.1215 0.6956 0.6953 0.1227 0.1405 0.1222 0.7604 0.7725 0.1643 0.7643 0.6389 0.6287 0.7641 0.1323 0.7769 0.6804 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009313536 -610.240287636111 -0.98788 -0.23169 -1.21957 -0.99924 -0.14036 -1.13960 0.16017 -0.06916 0.09101 1.67162 4.24892 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2103,.3134,-1.5861;1.1633,.888,-.7927;.2845,.1725,-1.8512;-1.526,-.9658,-1.2686;-2.0692,1.1756,-1.2891;1.1828,1.6437,.8704;.3084,1.3481,1.1804;-1.3448,-1.8334,.217;-.3834,-1.9912,.1619;1.8013,.9981,1.2635;-1.4211,-1.0528,.7973;-1.5166,-.324,-2.0197;-1.9476,-.7609,-2.7609;-2.2286,1.9543,-.7153;-1.4542,2.5091,-.8561;-1.3914,.6624,1.5131;-1.8801,.9199,2.3016;-1.7925,1.171,.7689;1.4627,-1.8998,-.0646;1.433,-1.1433,-.7023;1.9018,-2.6184,-.5308;2.7984,-.4329,1.8726;2.3582,-.6316,2.7044;2.3955,-1.0526,1.2322; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.3292214395 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.501e-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 0.008 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2103,.3134,-1.5861;1.1633,.888,-.7927;.2845,.1725,-1.8512;-1.526,-.9658,-1.2686;-2.0692,1.1756,-1.2891;1.1828,1.6437,.8704;.3084,1.3481,1.1804;-1.3448,-1.8334,.217;-.3834,-1.9912,.1619;1.8013,.9981,1.2635;-1.4211,-1.0528,.7973;-1.5166,-.324,-2.0197;-1.9476,-.7609,-2.7609;-2.2286,1.9543,-.7153;-1.4542,2.5091,-.8561;-1.3914,.6624,1.5131;-1.8801,.9199,2.3016;-1.7925,1.171,.7689;1.4627,-1.8998,-.0646;1.433,-1.1433,-.7023;1.9018,-2.6184,-.5308;2.7984,-.4329,1.8726;2.3582,-.6316,2.7044;2.3955,-1.0526,1.2322; 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 1732 GEPOL Volume 930.8023 GEPOL Surface-area 738.5620 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30280818 499.32922144 -1109.63202962 -1835.89620164 726.26417201 -0.06574805 -1216.75645235 606.45364417 2.00634700 39.999969877824 39.999969877824 79.999939755648 -40.085218311938 -3.574776878326 -43.659995190264 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3240 -530.3193 -530.2873 -530.1586 -530.0389 -529.9202 -529.8754 -529.7484 -30.5879 -30.3720 -30.2129 -29.9821 -29.9325 -29.8567 -29.5627 -29.4102 -16.3425 -16.1957 -16.1339 -15.8850 -15.7989 -15.6743 -15.5933 -15.4631 -13.3744 -12.9218 -12.8283 -12.3655 -12.1422 -11.9741 -11.8925 -11.4088 -10.2303 -10.1823 -10.1396 -10.0507 -9.9226 -9.8954 -9.8618 -9.6837 2.7811 4.0382 4.4493 4.8738 5.1408 6.1402 6.4712 7.1672 8.0003 8.2310 8.7241 8.9892 9.3127 9.3341 9.4324 9.5899 22.5913 22.7387 23.1949 23.2579 23.7760 23.9869 24.2752 24.8765 25.0824 25.2272 25.5680 26.0518 26.5879 26.6210 27.2371 27.5314 27.6016 27.8837 28.0733 28.6485 29.2500 30.2199 30.4368 30.7050 30.9019 31.1886 31.8877 32.1906 32.4946 32.7627 33.2434 33.3186 33.8438 34.1505 34.9481 36.0947 37.4070 38.6938 39.2382 39.5878 46.1913 46.7353 48.1122 48.1324 48.2087 48.3448 48.3783 48.4047 48.5424 48.5877 48.6234 48.7074 48.7362 48.8218 48.9372 48.9622 49.1142 49.2293 49.2810 49.4557 49.5093 49.8831 50.2928 51.6981 52.5666 53.2233 53.6085 54.0744 54.4562 54.7957 55.2219 55.6554 67.8548 68.0471 68.8867 69.3573 69.4237 69.9155 70.0905 70.8220 73.3108 73.6402 74.2722 74.3057 74.3875 74.5871 74.8466 74.8887 686.6537 688.0624 692.4458 693.1697 693.8367 694.9139 695.6318 696.6410 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.940558 0.447147 0.452590 0.464473 0.465260 -0.944952 0.445097 -0.936254 0.452452 0.444254 0.452943 -0.899842 0.471436 -0.909261 0.459814 -0.897275 0.468291 0.466221 -0.897355 0.463426 0.468674 -0.911407 0.457221 0.457605 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9406 0.5529 0.5474 0.5355 0.5347 8.9450 0.5549 8.9363 0.5475 0.5557 0.5471 8.8998 0.5286 8.9093 0.5402 8.8973 0.5317 0.5338 8.8974 0.5366 0.5313 8.9114 0.5428 0.5424 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9406 0.4471 0.4526 0.4645 0.4653 -0.9450 0.4451 -0.9363 0.4525 0.4443 0.4529 -0.8998 0.4714 -0.9093 0.4598 -0.8973 0.4683 0.4662 -0.8974 0.4634 0.4687 -0.9114 0.4572 0.4576 1.6013 0.8275 0.8171 0.8102 0.8065 1.5874 0.8253 1.6090 0.8176 0.8292 0.8160 1.6834 0.7638 1.6377 0.7741 1.6840 0.7663 0.8053 1.6867 0.8115 0.7657 1.6249 0.7755 0.8136 1.6013 0.8275 0.8171 0.8102 0.8065 1.5874 0.8253 1.6090 0.8176 0.8292 0.8160 1.6834 0.7638 1.6377 0.7741 1.6840 0.7663 0.8053 1.6867 0.8115 0.7657 1.6249 0.7755 0.8136 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6775 0.7000 0.1775 0.1511 0.1145 0.1735 0.6329 0.1376 0.6687 0.6999 0.6908 0.1231 0.6953 0.6961 0.1228 0.1401 0.1214 0.7604 0.7725 0.1640 0.7642 0.6391 0.6288 0.7640 0.1323 0.7770 0.6803 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009312854 -610.240300597834 -0.97695 -0.23669 -1.21364 -1.00023 -0.14252 -1.14275 0.15297 -0.06979 0.08318 1.66905 4.24239 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2103,.3134,-1.5861;1.1633,.888,-.7927;.2845,.1725,-1.8512;-1.526,-.9658,-1.2686;-2.0692,1.1756,-1.2891;1.1828,1.6437,.8704;.3084,1.3481,1.1804;-1.3448,-1.8334,.217;-.3834,-1.9912,.1619;1.8013,.9981,1.2635;-1.4211,-1.0528,.7973;-1.5166,-.324,-2.0197;-1.9476,-.7609,-2.7609;-2.2286,1.9543,-.7153;-1.4542,2.5091,-.8561;-1.3914,.6624,1.5131;-1.8801,.9199,2.3016;-1.7925,1.171,.7689;1.4627,-1.8998,-.0646;1.433,-1.1433,-.7023;1.9018,-2.6184,-.5308;2.7984,-.4329,1.8726;2.3582,-.6316,2.7044;2.3955,-1.0526,1.2322; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.3292214395 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.501e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2103,.3134,-1.5861;1.1633,.888,-.7927;.2845,.1725,-1.8512;-1.526,-.9658,-1.2686;-2.0692,1.1756,-1.2891;1.1828,1.6437,.8704;.3084,1.3481,1.1804;-1.3448,-1.8334,.217;-.3834,-1.9912,.1619;1.8013,.9981,1.2635;-1.4211,-1.0528,.7973;-1.5166,-.324,-2.0197;-1.9476,-.7609,-2.7609;-2.2286,1.9543,-.7153;-1.4542,2.5091,-.8561;-1.3914,.6624,1.5131;-1.8801,.9199,2.3016;-1.7925,1.171,.7689;1.4627,-1.8998,-.0646;1.433,-1.1433,-.7023;1.9018,-2.6184,-.5308;2.7984,-.4329,1.8726;2.3582,-.6316,2.7044;2.3955,-1.0526,1.2322; 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 1732 GEPOL Volume 930.8023 GEPOL Surface-area 738.5620 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30281260 499.32922144 -1109.63203404 -1835.89641994 726.26438590 -0.06574915 -1216.75661045 606.45379785 2.00634676 39.999969878985 39.999969878985 79.999939757971 -40.085225117451 -3.574777269492 -43.660002386943 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3242 -530.3198 -530.2912 -530.1547 -530.0411 -529.9226 -529.8763 -529.7449 -30.5883 -30.3723 -30.2137 -29.9826 -29.9321 -29.8566 -29.5632 -29.4095 -16.3427 -16.1959 -16.1350 -15.8848 -15.7990 -15.6744 -15.5940 -15.4626 -13.3746 -12.9218 -12.8285 -12.3655 -12.1417 -11.9742 -11.8925 -11.4089 -10.2304 -10.1830 -10.1405 -10.0501 -9.9230 -9.8956 -9.8622 -9.6823 2.7811 4.0381 4.4491 4.8736 5.1409 6.1405 6.4708 7.1671 8.0003 8.2311 8.7239 8.9887 9.3128 9.3339 9.4325 9.5897 22.5910 22.7391 23.1949 23.2576 23.7760 23.9866 24.2750 24.8765 25.0824 25.2276 25.5679 26.0516 26.5881 26.6211 27.2371 27.5312 27.6013 27.8834 28.0730 28.6487 29.2501 30.2195 30.4368 30.7046 30.9013 31.1885 31.8875 32.1907 32.4948 32.7625 33.2426 33.3187 33.8434 34.1504 34.9480 36.0947 37.4069 38.6936 39.2380 39.5878 46.1910 46.7353 48.1121 48.1321 48.2085 48.3444 48.3785 48.4046 48.5422 48.5876 48.6231 48.7069 48.7363 48.8214 48.9379 48.9618 49.1147 49.2294 49.2813 49.4555 49.5098 49.8829 50.2934 51.6981 52.5665 53.2229 53.6080 54.0741 54.4563 54.7953 55.2219 55.6556 67.8548 68.0473 68.8864 69.3572 69.4236 69.9149 70.0902 70.8224 73.3109 73.6400 74.2716 74.3052 74.3874 74.5866 74.8472 74.8893 686.6533 688.0621 692.4444 693.1705 693.8361 694.9140 695.6315 696.6409 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.940622 0.447146 0.452606 0.464481 0.465241 -0.944937 0.445129 -0.936265 0.452472 0.444229 0.452953 -0.899847 0.471443 -0.909186 0.459802 -0.897330 0.468321 0.466218 -0.897366 0.463436 0.468676 -0.911446 0.457236 0.457609 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9406 0.5529 0.5474 0.5355 0.5348 8.9449 0.5549 8.9363 0.5475 0.5558 0.5470 8.8998 0.5286 8.9092 0.5402 8.8973 0.5317 0.5338 8.8974 0.5366 0.5313 8.9114 0.5428 0.5424 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9406 0.4471 0.4526 0.4645 0.4652 -0.9449 0.4451 -0.9363 0.4525 0.4442 0.4530 -0.8998 0.4714 -0.9092 0.4598 -0.8973 0.4683 0.4662 -0.8974 0.4634 0.4687 -0.9114 0.4572 0.4576 1.6012 0.8275 0.8170 0.8101 0.8065 1.5874 0.8253 1.6089 0.8175 0.8292 0.8160 1.6834 0.7638 1.6378 0.7741 1.6840 0.7663 0.8053 1.6867 0.8115 0.7657 1.6248 0.7755 0.8136 1.6012 0.8275 0.8170 0.8101 0.8065 1.5874 0.8253 1.6089 0.8175 0.8292 0.8160 1.6834 0.7638 1.6378 0.7741 1.6840 0.7663 0.8053 1.6867 0.8115 0.7657 1.6248 0.7755 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6774 0.7000 0.1775 0.1511 0.1145 0.1735 0.6329 0.1375 0.6687 0.6998 0.6908 0.1231 0.6953 0.6961 0.1228 0.1401 0.1213 0.7604 0.7725 0.1640 0.7642 0.6391 0.6288 0.7640 0.1323 0.7769 0.6803 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 18 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009312854 -610.240305016280 -0.97695 -0.23709 -1.21404 -1.00023 -0.14244 -1.14268 0.15297 -0.06968 0.08328 1.66929 4.24300