Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.193,.9705,.3119;-1.1357,.8223,1.3015;-.0084,2.2942,-.0582;1.0353,.4162,.7117;-.7005,.2303,-.9153;-.8529,-.7851,-.8413;-.2214,.4346,-1.7873;1.8733,2.4918,-1.0461;-1.1833,-4.0416,1.9022;-.6336,-.61,3.0718;.6166,.7368,-3.0442;1.3952,1.2171,-2.6742;-1.0021,-2.2738,-.8398;-1.2042,-2.6554,.0556;.1741,1.3495,-3.6391;-.2032,-2.7138,-1.1428;-1.3641,-3.1501,1.6027;-.8574,-2.539,2.1843;2.4956,2.0492,-1.6366;2.9311,1.3982,-1.0765;.0116,-1.322,3.0142;.6732,-.9562,2.4169; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9684547571 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.101e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.193,.9705,.3119;-1.1357,.8223,1.3015;-.0084,2.2942,-.0582;1.0353,.4162,.7117;-.7005,.2303,-.9153;-.8529,-.7851,-.8413;-.2214,.4346,-1.7873;1.8733,2.4918,-1.0461;-1.1833,-4.0416,1.9022;-.6336,-.61,3.0718;.6166,.7368,-3.0442;1.3952,1.2171,-2.6742;-1.0021,-2.2738,-.8398;-1.2042,-2.6554,.0556;.1741,1.3495,-3.6391;-.2032,-2.7138,-1.1428;-1.3641,-3.1501,1.6027;-.8574,-2.539,2.1843;2.4956,2.0492,-1.6366;2.9311,1.3982,-1.0765;.0116,-1.322,3.0142;.6732,-.9562,2.4169; -781.68661292 668.96845476 -1450.65506768 -2416.83374952 966.17868184 -1558.67817194 776.99155902 2.00604261 46.000069271887 46.000069271887 92.000138543774 -49.229123418351 -4.183882327624 -53.413005745975 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6975 -681.6123 -681.4832 -531.3714 -531.0404 -531.0254 -530.8041 -530.7302 -530.4278 -192.2819 -35.6384 -34.3522 -34.3063 -31.7213 -31.1740 -30.9281 -30.7694 -30.6125 -30.1983 -17.7870 -17.6917 -16.9349 -16.8340 -16.7285 -16.4772 -16.3276 -16.0017 -15.2521 -15.0125 -13.7897 -13.4172 -13.2808 -13.0462 -12.6334 -12.5710 -12.3460 -12.1804 -11.9056 -11.7499 -11.4972 -11.3377 -10.9015 -10.6674 -10.5918 -10.4552 -10.2647 2.6040 3.0300 3.7432 4.0141 4.3383 5.5059 5.8085 6.4435 7.5977 7.7035 8.2115 8.3696 8.6329 9.0762 9.8468 10.4184 11.0791 13.0800 14.5048 15.1236 21.9066 22.1872 22.6194 22.6716 23.3062 23.6168 24.0975 24.4718 24.9274 25.3527 25.8764 26.3256 26.5239 26.7461 27.1510 27.6901 28.3947 28.6327 29.5678 29.9291 30.2544 30.6630 30.9576 31.1268 31.4712 31.5468 32.2047 32.5226 32.5744 32.8095 33.4020 33.7720 34.0794 34.1146 34.4385 34.6778 35.2615 35.8539 36.4646 36.6561 37.2984 37.6873 39.0584 39.7072 40.3870 40.8095 42.0691 45.2236 45.7864 46.0305 46.8454 47.1058 47.3221 47.5924 47.6626 47.8009 47.9705 48.1370 48.1845 48.2465 48.3357 48.4941 48.5823 48.6739 48.8138 48.9445 49.1021 49.1983 49.6120 51.4995 52.1439 52.5303 52.6298 53.1932 53.6980 56.8218 57.2409 59.6065 65.0861 65.2577 66.7426 67.5348 68.0098 68.8209 69.2832 69.4765 69.8047 72.2040 72.4113 73.6719 74.3006 75.5416 76.2930 79.9191 82.1830 88.2350 89.0029 89.4504 270.0601 687.2092 687.9453 691.4198 693.3624 695.1691 697.8283 890.4906 892.1643 899.9083 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726911 -0.367552 -0.383044 -0.412068 -0.805989 0.522861 0.506782 0.461438 0.425525 0.452278 -0.864042 0.464930 -0.873326 0.479899 0.437523 0.427745 -0.877072 0.460799 -0.834718 0.440689 -0.841366 0.451797 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2731 9.3676 9.3830 9.4121 8.8060 0.4771 0.4932 0.5386 0.5745 0.5477 8.8640 0.5351 8.8733 0.5201 0.5625 0.5723 8.8771 0.5392 8.8347 0.5593 8.8414 0.5482 5.0000 9.0000 9.0000 9.0000 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 0.7269 -0.3676 -0.3830 -0.4121 -0.8060 0.5229 0.5068 0.4614 0.4255 0.4523 -0.8640 0.4649 -0.8733 0.4799 0.4375 0.4277 -0.8771 0.4608 -0.8347 0.4407 -0.8414 0.4518 3.6322 1.0465 1.0286 0.9915 1.8281 0.7490 0.7681 0.7900 0.8006 0.7884 1.6938 0.8070 1.6802 0.7960 0.7906 0.7983 1.6545 0.8111 1.7190 0.7908 1.7141 0.7959 3.6322 1.0465 1.0286 0.9915 1.8281 0.7490 0.7681 0.7900 0.8006 0.7884 1.6938 0.8070 1.6802 0.7960 0.7906 0.7983 1.6545 0.8111 1.7190 0.7908 1.7141 0.7959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9825 0.9384 0.8994 0.7144 0.5181 0.5432 0.2235 0.2176 0.7347 0.7984 0.7627 0.6491 0.7892 0.1567 0.6182 0.7950 0.1749 0.6505 0.1595 0.7841 0.7509 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007989150 -781.619696352444 2.08084 -1.12911 0.95173 -11.47859 10.34521 -1.13338 -4.88269 4.21810 -0.66459 1.62235 4.12368 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1905,.9679,.3106;-1.1347,.8228,1.2997;-.0016,2.2909,-.0585;1.0351,.409,.7113;-.6991,.2298,-.9172;-.8527,-.7848,-.8431;-.2196,.4343,-1.789;1.866,2.4908,-1.0493;-1.1812,-4.0402,1.8997;-.6319,-.6103,3.0802;.6198,.7365,-3.0442;1.3956,1.2204,-2.6751;-1.0046,-2.2721,-.8401;-1.2039,-2.6532,.0563;.1782,1.345,-3.6412;-.2089,-2.7127,-1.1461;-1.3632,-3.1487,1.6013;-.8598,-2.538,2.1859;2.4949,2.0547,-1.6371;2.9241,1.4035,-1.0757;.0117,-1.3234,3.0207;.6725,-.9586,2.4222; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 669.0293398715 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1905,.9679,.3106;-1.1347,.8228,1.2997;-.0016,2.2909,-.0585;1.0351,.409,.7113;-.6991,.2298,-.9172;-.8527,-.7848,-.8431;-.2196,.4343,-1.789;1.866,2.4908,-1.0493;-1.1812,-4.0402,1.8997;-.6319,-.6103,3.0802;.6198,.7365,-3.0442;1.3956,1.2204,-2.6751;-1.0046,-2.2721,-.8401;-1.2039,-2.6532,.0563;.1782,1.345,-3.6412;-.2089,-2.7127,-1.1461;-1.3632,-3.1487,1.6013;-.8598,-2.538,2.1859;2.4949,2.0547,-1.6371;2.9241,1.4035,-1.0757;.0117,-1.3234,3.0207;.6725,-.9586,2.4222; -781.68667690 669.02933987 -1450.71601677 -2416.93567433 966.21965756 -1558.69414048 777.00746358 2.00602210 46.000072234799 46.000072234799 92.000144469598 -49.231157673491 -4.184067216106 -53.415224889597 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7016 -681.6257 -681.4796 -531.3711 -531.0309 -531.0280 -530.7991 -530.7327 -530.4358 -192.2845 -35.6444 -34.3618 -34.3066 -31.7305 -31.1904 -30.9357 -30.7818 -30.6239 -30.2079 -17.7921 -17.7018 -16.9513 -16.8426 -16.7255 -16.4816 -16.3347 -16.0061 -15.2577 -15.0179 -13.7967 -13.4236 -13.2843 -13.0550 -12.6401 -12.5759 -12.3540 -12.1876 -11.9071 -11.7568 -11.5006 -11.3413 -10.9057 -10.6711 -10.5943 -10.4595 -10.2714 2.6113 3.0374 3.7501 4.0272 4.3371 5.5219 5.8122 6.4525 7.5995 7.7064 8.2095 8.3753 8.6342 9.0754 9.8542 10.4261 11.0788 13.0806 14.4982 15.1207 21.9020 22.1818 22.6105 22.6702 23.3072 23.6137 24.0956 24.4795 24.9363 25.3606 25.8863 26.3442 26.5358 26.7474 27.1548 27.6982 28.3965 28.6345 29.5710 29.9178 30.2535 30.6575 30.9523 31.1309 31.4728 31.5546 32.2041 32.5249 32.5786 32.8116 33.4029 33.7761 34.0769 34.1104 34.4336 34.6733 35.2589 35.8549 36.4576 36.6525 37.3018 37.6898 39.0498 39.7587 40.3728 40.8205 42.0817 45.2233 45.7859 46.0330 46.8407 47.1044 47.3174 47.5771 47.6595 47.7865 47.9657 48.1327 48.1900 48.2428 48.3359 48.4877 48.5844 48.6691 48.8207 48.9385 49.1008 49.1921 49.6130 51.4993 52.1364 52.5375 52.6415 53.1899 53.6996 56.8223 57.1995 59.6090 65.1590 65.2563 66.7476 67.5434 68.0634 68.8678 69.2877 69.4679 69.8124 72.2628 72.4143 73.7049 74.2974 75.5671 76.3264 79.9602 82.1868 88.2425 89.0099 89.4425 270.0643 687.2169 687.9730 691.4351 693.3726 695.1797 697.8405 890.4876 892.1571 899.9046 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726678 -0.367729 -0.382750 -0.411782 -0.806031 0.523067 0.506782 0.461301 0.425675 0.452063 -0.864118 0.464684 -0.873657 0.480022 0.437668 0.427857 -0.876904 0.460848 -0.834953 0.440606 -0.841131 0.451802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2733 9.3677 9.3828 9.4118 8.8060 0.4769 0.4932 0.5387 0.5743 0.5479 8.8641 0.5353 8.8737 0.5200 0.5623 0.5721 8.8769 0.5392 8.8350 0.5594 8.8411 0.5482 5.0000 9.0000 9.0000 9.0000 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 0.7267 -0.3677 -0.3828 -0.4118 -0.8060 0.5231 0.5068 0.4613 0.4257 0.4521 -0.8641 0.4647 -0.8737 0.4800 0.4377 0.4279 -0.8769 0.4608 -0.8350 0.4406 -0.8411 0.4518 3.6324 1.0461 1.0292 0.9918 1.8280 0.7488 0.7680 0.7905 0.8005 0.7884 1.6937 0.8074 1.6798 0.7958 0.7904 0.7981 1.6548 0.8111 1.7189 0.7908 1.7142 0.7959 3.6324 1.0461 1.0292 0.9918 1.8280 0.7488 0.7680 0.7905 0.8005 0.7884 1.6937 0.8074 1.6798 0.7958 0.7904 0.7981 1.6548 0.8111 1.7189 0.7908 1.7142 0.7959 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9827 0.9378 0.8999 0.7146 0.5178 0.5432 0.2236 0.2175 0.7341 0.7983 0.7633 0.6492 0.7891 0.1572 0.6178 0.7949 0.1751 0.6508 0.1593 0.7842 0.7510 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007990402 -781.619761339536 2.05144 -1.11616 0.93528 -11.45654 10.31821 -1.13833 -4.87715 4.21177 -0.66537 1.61656 4.10897 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1841,.9599,.3078;-1.1301,.8193,1.2964;.0129,2.2826,-.0573;1.0369,.3915,.7073;-.6964,.2289,-.9223;-.8532,-.7847,-.8488;-.216,.4348,-1.7935;1.8509,2.4972,-1.0542;-1.1767,-4.0362,1.8922;-.6281,-.6102,3.1051;.6264,.7341,-3.0458;1.4008,1.2206,-2.6798;-1.0132,-2.2686,-.8413;-1.2055,-2.6472,.0584;.1894,1.3361,-3.6503;-.2244,-2.7128,-1.1561;-1.3622,-3.1437,1.5991;-.862,-2.5362,2.1888;2.4883,2.0694,-1.6389;2.9109,1.4198,-1.073;.0109,-1.3267,3.0393;.6705,-.9644,2.4384; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 669.0400224439 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.092e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1841,.9599,.3078;-1.1301,.8193,1.2964;.0129,2.2826,-.0573;1.0369,.3915,.7073;-.6964,.2289,-.9223;-.8532,-.7847,-.8488;-.216,.4348,-1.7935;1.8509,2.4972,-1.0542;-1.1767,-4.0362,1.8922;-.6281,-.6102,3.1051;.6264,.7341,-3.0458;1.4008,1.2206,-2.6798;-1.0132,-2.2686,-.8413;-1.2055,-2.6472,.0584;.1894,1.3361,-3.6503;-.2244,-2.7128,-1.1561;-1.3622,-3.1437,1.5991;-.862,-2.5362,2.1888;2.4883,2.0694,-1.6389;2.9109,1.4198,-1.073;.0109,-1.3267,3.0393;.6705,-.9644,2.4384; -781.68672346 669.04002244 -1450.72674590 -2416.95151340 966.22476750 -1558.70885186 777.02212840 2.00600317 46.000076031539 46.000076031539 92.000152063078 -49.233001030604 -4.184241610412 -53.417242641016 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6981 -681.6374 -681.4657 -531.3612 -531.0290 -531.0115 -530.7892 -530.7385 -530.4530 -192.2791 -35.6449 -34.3682 -34.2976 -31.7325 -31.1975 -30.9420 -30.7889 -30.6300 -30.2225 -17.7892 -17.7096 -16.9610 -16.8499 -16.7015 -16.4839 -16.3496 -16.0034 -15.2581 -15.0175 -13.8022 -13.4285 -13.2807 -13.0616 -12.6414 -12.5735 -12.3621 -12.1925 -11.8997 -11.7654 -11.4967 -11.3380 -10.9070 -10.6639 -10.5899 -10.4658 -10.2846 2.6215 3.0452 3.7515 4.0404 4.3314 5.5454 5.8163 6.4696 7.5993 7.7057 8.2028 8.3927 8.6346 9.0760 9.8742 10.4422 11.0897 13.0897 14.4843 15.1212 21.9016 22.1672 22.6006 22.6700 23.3028 23.6151 24.0883 24.4903 24.9441 25.3652 25.8972 26.3633 26.5532 26.7547 27.1640 27.7034 28.4053 28.6398 29.5804 29.8998 30.2446 30.6390 30.9455 31.1418 31.4740 31.5737 32.2058 32.5251 32.5920 32.8271 33.4041 33.7839 34.0626 34.1020 34.4262 34.6726 35.2530 35.8665 36.4509 36.6523 37.3144 37.6910 39.0339 39.8478 40.3256 40.8477 42.1096 45.2345 45.7834 46.0483 46.8328 47.1105 47.3209 47.5625 47.6594 47.7815 47.9659 48.1346 48.2062 48.2391 48.3372 48.4757 48.5825 48.6735 48.8422 48.9260 49.1032 49.1814 49.6184 51.5007 52.1280 52.5554 52.6647 53.1866 53.7074 56.8285 57.1375 59.6262 65.2359 65.2575 66.7622 67.5577 68.0841 68.9231 69.2979 69.4591 69.8318 72.3301 72.4059 73.7176 74.2847 75.6124 76.3916 80.0342 82.2032 88.2575 89.0320 89.4332 270.0824 687.2151 688.0123 691.4440 693.3610 695.2066 697.8713 890.4908 892.1481 899.9029 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726138 -0.368048 -0.382594 -0.411241 -0.806056 0.523404 0.506925 0.461149 0.425852 0.451653 -0.864345 0.464506 -0.874170 0.480297 0.437822 0.427933 -0.876288 0.460939 -0.835502 0.440294 -0.840383 0.451715 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2739 9.3680 9.3826 9.4112 8.8061 0.4766 0.4931 0.5389 0.5741 0.5483 8.8643 0.5355 8.8742 0.5197 0.5622 0.5721 8.8763 0.5391 8.8355 0.5597 8.8404 0.5483 5.0000 9.0000 9.0000 9.0000 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 0.7261 -0.3680 -0.3826 -0.4112 -0.8061 0.5234 0.5069 0.4611 0.4259 0.4517 -0.8643 0.4645 -0.8742 0.4803 0.4378 0.4279 -0.8763 0.4609 -0.8355 0.4403 -0.8404 0.4517 3.6330 1.0454 1.0300 0.9923 1.8279 0.7483 0.7679 0.7912 0.8003 0.7883 1.6933 0.8077 1.6790 0.7954 0.7903 0.7980 1.6558 0.8112 1.7186 0.7910 1.7146 0.7957 3.6330 1.0454 1.0300 0.9923 1.8279 0.7483 0.7679 0.7912 0.8003 0.7883 1.6933 0.8077 1.6790 0.7954 0.7903 0.7980 1.6558 0.8112 1.7186 0.7910 1.7146 0.7957 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9833 0.9361 0.9013 0.7153 0.5172 0.5432 0.2238 0.2172 0.7329 0.7982 0.7645 0.6493 0.7890 0.1575 0.6168 0.7947 0.1756 0.6514 0.1588 0.7845 0.7515 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007987753 -781.619840253468 1.99093 -1.07513 0.91580 -11.38802 10.24245 -1.14557 -4.86528 4.19673 -0.66855 1.61183 4.09694 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1816,.9559,.307;-1.1269,.8134,1.2959;.0158,2.2799,-.0541;1.0392,.3857,.7041;-.6954,.2289,-.9247;-.8541,-.7848,-.8522;-.2142,.4354,-1.7954;1.8461,2.5025,-1.0585;-1.1737,-4.0338,1.8895;-.6269,-.612,3.1164;.6303,.732,-3.0472;1.4014,1.2238,-2.6804;-1.0182,-2.2676,-.8428;-1.2073,-2.6445,.0585;.1932,1.3296,-3.657;-.2322,-2.7146,-1.1616;-1.3614,-3.141,1.5985;-.8658,-2.5336,2.1921;2.4873,2.075,-1.6395;2.909,1.4275,-1.0696;.0116,-1.3285,3.0471;.67,-.9654,2.4452; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.9227946634 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.093e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1816,.9559,.307;-1.1269,.8134,1.2959;.0158,2.2799,-.0541;1.0392,.3857,.7041;-.6954,.2289,-.9247;-.8541,-.7848,-.8522;-.2142,.4354,-1.7954;1.8461,2.5025,-1.0585;-1.1737,-4.0338,1.8895;-.6269,-.612,3.1164;.6303,.732,-3.0472;1.4014,1.2238,-2.6804;-1.0182,-2.2676,-.8428;-1.2073,-2.6445,.0585;.1932,1.3296,-3.657;-.2322,-2.7146,-1.1616;-1.3614,-3.141,1.5985;-.8658,-2.5336,2.1921;2.4873,2.075,-1.6395;2.909,1.4275,-1.0696;.0116,-1.3285,3.0471;.67,-.9654,2.4452; -781.68669391 668.92279466 -1450.60948858 -2416.72740166 966.11791308 -1558.70428346 777.01758954 2.00600901 46.000075541986 46.000075541986 92.000151083973 -49.232391234648 -4.184163887422 -53.416555122070 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6926 -681.6343 -681.4608 -531.3578 -531.0313 -531.0090 -530.7878 -530.7403 -530.4569 -192.2743 -35.6406 -34.3635 -34.2932 -31.7276 -31.1905 -30.9399 -30.7848 -30.6263 -30.2231 -17.7830 -17.7080 -16.9559 -16.8466 -16.6900 -16.4855 -16.3519 -15.9990 -15.2548 -15.0130 -13.7998 -13.4251 -13.2748 -13.0598 -12.6384 -12.5692 -12.3621 -12.1895 -11.8955 -11.7642 -11.4916 -11.3344 -10.9030 -10.6619 -10.5875 -10.4678 -10.2852 2.6208 3.0430 3.7456 4.0362 4.3295 5.5446 5.8129 6.4707 7.5984 7.7027 8.2018 8.3993 8.6296 9.0747 9.8787 10.4443 11.0952 13.0931 14.4773 15.1258 21.9023 22.1727 22.6005 22.6710 23.3013 23.6224 24.0896 24.4916 24.9395 25.3614 25.8994 26.3659 26.5506 26.7518 27.1609 27.6985 28.4047 28.6390 29.5802 29.8939 30.2388 30.6333 30.9363 31.1434 31.4771 31.5774 32.2054 32.5223 32.5981 32.8316 33.3991 33.7849 34.0546 34.1004 34.4193 34.6770 35.2529 35.8772 36.4490 36.6515 37.3209 37.6926 39.0319 39.8649 40.3019 40.8522 42.1168 45.2364 45.7852 46.0666 46.8307 47.1182 47.3251 47.5663 47.6614 47.7824 47.9665 48.1373 48.2080 48.2407 48.3430 48.4707 48.5843 48.6741 48.8479 48.9213 49.1101 49.1806 49.6196 51.5042 52.1258 52.5591 52.6676 53.1838 53.7080 56.8309 57.1328 59.6366 65.2314 65.2517 66.7705 67.5580 68.0897 68.9209 69.2874 69.4504 69.8336 72.3125 72.4033 73.7075 74.2771 75.6080 76.4074 80.0345 82.2078 88.2600 89.0407 89.4319 270.0881 687.2051 688.0087 691.4453 693.3625 695.2124 697.8771 890.4943 892.1481 899.9020 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725951 -0.368075 -0.382847 -0.411029 -0.806037 0.523486 0.506815 0.460983 0.425913 0.451397 -0.864339 0.464447 -0.874248 0.480477 0.437697 0.427983 -0.876224 0.461034 -0.835503 0.440402 -0.840084 0.451802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2740 9.3681 9.3828 9.4110 8.8060 0.4765 0.4932 0.5390 0.5741 0.5486 8.8643 0.5356 8.8742 0.5195 0.5623 0.5720 8.8762 0.5390 8.8355 0.5596 8.8401 0.5482 5.0000 9.0000 9.0000 9.0000 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 0.7260 -0.3681 -0.3828 -0.4110 -0.8060 0.5235 0.5068 0.4610 0.4259 0.4514 -0.8643 0.4644 -0.8742 0.4805 0.4377 0.4280 -0.8762 0.4610 -0.8355 0.4404 -0.8401 0.4518 3.6332 1.0452 1.0297 0.9925 1.8279 0.7482 0.7680 0.7914 0.8002 0.7883 1.6932 0.8078 1.6789 0.7952 0.7904 0.7980 1.6560 0.8111 1.7187 0.7910 1.7149 0.7955 3.6332 1.0452 1.0297 0.9925 1.8279 0.7482 0.7680 0.7914 0.8002 0.7883 1.6932 0.8078 1.6789 0.7952 0.7904 0.7980 1.6560 0.8111 1.7187 0.7910 1.7149 0.7955 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9835 0.9355 0.9020 0.7155 0.5169 0.5433 0.2240 0.2173 0.7328 0.7982 0.7650 0.6492 0.7891 0.1577 0.6166 0.7947 0.1756 0.6515 0.1586 0.7844 0.7517 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007983259 -781.619865647850 1.96271 -1.05850 0.90421 -11.34971 10.20622 -1.14349 -4.86450 4.19511 -0.66939 1.60413 4.07738 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1747,.9451,.3054;-1.1171,.7958,1.2956;.0215,2.2732,-.0451;1.0469,.3725,.6947;-.6928,.2283,-.9302;-.8576,-.7859,-.8598;-.2093,.4341,-1.7997;1.8342,2.5187,-1.0656;-1.1685,-4.0272,1.8821;-.6255,-.6154,3.145;.6404,.7264,-3.0508;1.4062,1.2265,-2.6824;-1.0336,-2.2655,-.847;-1.2138,-2.6375,.0586;.2055,1.3144,-3.6735;-.255,-2.7202,-1.1762;-1.3615,-3.1327,1.5992;-.8656,-2.529,2.1959;2.481,2.0914,-1.6411;2.9057,1.4497,-1.0643;.0122,-1.3319,3.0675;.6674,-.9671,2.4631; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.6238275119 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1747,.9451,.3054;-1.1171,.7958,1.2956;.0215,2.2732,-.0451;1.0469,.3725,.6947;-.6928,.2283,-.9302;-.8576,-.7859,-.8598;-.2093,.4341,-1.7997;1.8342,2.5187,-1.0656;-1.1685,-4.0272,1.8821;-.6255,-.6154,3.145;.6404,.7264,-3.0508;1.4062,1.2265,-2.6824;-1.0336,-2.2655,-.847;-1.2138,-2.6375,.0586;.2055,1.3144,-3.6735;-.255,-2.7202,-1.1762;-1.3615,-3.1327,1.5992;-.8656,-2.529,2.1959;2.481,2.0914,-1.6411;2.9057,1.4497,-1.0643;.0122,-1.3319,3.0675;.6674,-.9671,2.4631; -781.68659145 668.62382751 -1450.31041896 -2416.16002594 965.84960699 -1558.69119732 777.00460588 2.00602569 46.000072739520 46.000072739520 92.000145479041 -49.230675435298 -4.183943409649 -53.414618844948 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6770 -681.6184 -681.4515 -531.3504 -531.0269 -531.0008 -530.7922 -530.7449 -530.4645 -192.2620 -35.6265 -34.3457 -34.2829 -31.7125 -31.1698 -30.9359 -30.7718 -30.6155 -30.2261 -17.7652 -17.7006 -16.9372 -16.8381 -16.6704 -16.4842 -16.3608 -15.9863 -15.2435 -14.9994 -13.7916 -13.4143 -13.2575 -13.0511 -12.6258 -12.5559 -12.3585 -12.1810 -11.8840 -11.7638 -11.4773 -11.3246 -10.8924 -10.6526 -10.5815 -10.4694 -10.2903 2.6193 3.0378 3.7298 4.0265 4.3244 5.5445 5.8039 6.4715 7.5979 7.6925 8.1986 8.4154 8.6175 9.0738 9.8802 10.4453 11.1075 13.1004 14.4603 15.1385 21.9039 22.1899 22.6062 22.6742 23.3032 23.6442 24.0946 24.4920 24.9341 25.3481 25.9026 26.3680 26.5479 26.7543 27.1538 27.6839 28.3989 28.6384 29.5772 29.8835 30.2257 30.6191 30.9260 31.1554 31.4833 31.5920 32.2070 32.5047 32.6040 32.8439 33.3850 33.7810 34.0290 34.0977 34.4034 34.6913 35.2558 35.9000 36.4488 36.6573 37.3352 37.6958 39.0365 39.8874 40.2462 40.8675 42.1288 45.2391 45.7882 46.1114 46.8275 47.1403 47.3366 47.5826 47.6699 47.7923 47.9681 48.1395 48.2110 48.2420 48.3454 48.4649 48.5797 48.6724 48.8590 48.9026 49.1295 49.1767 49.6166 51.5104 52.1242 52.5658 52.6726 53.1789 53.7110 56.8381 57.1401 59.6572 65.2140 65.2343 66.7916 67.5514 68.0712 68.9018 69.2762 69.4449 69.8349 72.2935 72.3897 73.6785 74.2732 75.5908 76.4012 80.0157 82.2165 88.2591 89.0575 89.4333 270.0987 687.1797 687.9962 691.4402 693.3564 695.2299 697.8844 890.5054 892.1505 899.8994 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725731 -0.368111 -0.383635 -0.410603 -0.805980 0.523564 0.506648 0.460841 0.425809 0.450995 -0.864578 0.464486 -0.874158 0.480625 0.437425 0.428047 -0.875662 0.461001 -0.835680 0.440578 -0.839190 0.451847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2743 9.3681 9.3836 9.4106 8.8060 0.4764 0.4934 0.5392 0.5742 0.5490 8.8646 0.5355 8.8742 0.5194 0.5626 0.5720 8.8757 0.5390 8.8357 0.5594 8.8392 0.5482 5.0000 9.0000 9.0000 9.0000 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 0.7257 -0.3681 -0.3836 -0.4106 -0.8060 0.5236 0.5066 0.4608 0.4258 0.4510 -0.8646 0.4645 -0.8742 0.4806 0.4374 0.4280 -0.8757 0.4610 -0.8357 0.4406 -0.8392 0.4518 3.6335 1.0449 1.0288 0.9928 1.8282 0.7478 0.7683 0.7917 0.8002 0.7883 1.6925 0.8077 1.6790 0.7949 0.7907 0.7980 1.6567 0.8113 1.7186 0.7910 1.7156 0.7951 3.6335 1.0449 1.0288 0.9928 1.8282 0.7478 0.7683 0.7917 0.8002 0.7883 1.6925 0.8077 1.6790 0.7949 0.7907 0.7980 1.6567 0.8113 1.7186 0.7910 1.7156 0.7951 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.9341 0.9036 0.7158 0.5162 0.5437 0.2244 0.2170 0.7326 0.7983 0.7660 0.6489 0.7893 0.1578 0.6161 0.7946 0.1758 0.6519 0.1584 0.7842 0.7523 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007971826 -781.619898227966 1.89968 -1.00821 0.89147 -11.25396 10.11199 -1.14197 -4.86934 4.19148 -0.67786 1.59947 4.06554 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1716,.9414,.3053;-1.112,.7873,1.2965;.0218,2.2712,-.0416;1.0518,.3699,.6905;-.6915,.2275,-.9315;-.8606,-.7865,-.8618;-.2061,.4306,-1.8003;1.8287,2.5242,-1.0638;-1.1656,-4.0243,1.8814;-.6257,-.6192,3.1525;.6458,.7229,-3.0517;1.4102,1.2246,-2.6821;-1.0415,-2.2651,-.8502;-1.2197,-2.6347,.0565;.2115,1.3086,-3.6764;-.2649,-2.7222,-1.1802;-1.3603,-3.1301,1.5991;-.8683,-2.5254,2.1985;2.4757,2.0999,-1.6412;2.9069,1.4605,-1.0668;.0142,-1.3332,3.0712;.6675,-.9641,2.4675; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.5997415221 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.100e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1716,.9414,.3053;-1.112,.7873,1.2965;.0218,2.2712,-.0416;1.0518,.3699,.6905;-.6915,.2275,-.9315;-.8606,-.7865,-.8618;-.2061,.4306,-1.8003;1.8287,2.5242,-1.0638;-1.1656,-4.0243,1.8814;-.6257,-.6192,3.1525;.6458,.7229,-3.0517;1.4102,1.2246,-2.6821;-1.0415,-2.2651,-.8502;-1.2197,-2.6347,.0565;.2115,1.3086,-3.6764;-.2649,-2.7222,-1.1802;-1.3603,-3.1301,1.5991;-.8683,-2.5254,2.1985;2.4757,2.0999,-1.6412;2.9069,1.4605,-1.0668;.0142,-1.3332,3.0712;.6675,-.9641,2.4675; -781.68658984 668.59974152 -1450.28633136 -2416.11760183 965.83127047 -1558.69092159 777.00433176 2.00602604 46.000071480595 46.000071480595 92.000142961189 -49.230750775345 -4.183940075480 -53.414690850825 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6744 -681.6155 -681.4547 -531.3513 -531.0164 -530.9935 -530.7937 -530.7471 -530.4597 -192.2626 -35.6249 -34.3428 -34.2840 -31.7100 -31.1655 -30.9352 -30.7702 -30.6140 -30.2243 -17.7634 -17.6974 -16.9317 -16.8360 -16.6749 -16.4869 -16.3597 -15.9853 -15.2424 -14.9981 -13.7898 -13.4131 -13.2538 -13.0498 -12.6224 -12.5514 -12.3596 -12.1790 -11.8828 -11.7622 -11.4765 -11.3236 -10.8892 -10.6481 -10.5794 -10.4709 -10.2856 2.6237 3.0417 3.7294 4.0315 4.3276 5.5509 5.8011 6.4722 7.6010 7.6923 8.1981 8.4193 8.6159 9.0752 9.8752 10.4423 11.1057 13.0985 14.4566 15.1406 21.9009 22.1997 22.6086 22.6744 23.3110 23.6583 24.0927 24.4984 24.9347 25.3465 25.9138 26.3692 26.5466 26.7500 27.1524 27.6783 28.3954 28.6418 29.5723 29.8856 30.2295 30.6193 30.9433 31.1608 31.4892 31.6013 32.2070 32.5001 32.6086 32.8476 33.3808 33.7808 34.0218 34.0989 34.3961 34.6991 35.2574 35.9046 36.4490 36.6574 37.3354 37.6955 39.0433 39.8861 40.2319 40.8772 42.1314 45.2379 45.7826 46.1221 46.8311 47.1484 47.3372 47.5880 47.6723 47.7990 47.9642 48.1399 48.2060 48.2391 48.3518 48.4641 48.5835 48.6681 48.8576 48.8916 49.1357 49.1776 49.6138 51.5110 52.1259 52.5664 52.6749 53.1772 53.7133 56.8376 57.1572 59.6520 65.2177 65.2491 66.8018 67.5435 68.0704 68.8910 69.2692 69.4409 69.8276 72.3220 72.3905 73.6990 74.2838 75.5812 76.3902 79.9950 82.2101 88.2547 89.0557 89.4350 270.0961 687.1803 688.0002 691.4405 693.3562 695.2228 697.8776 890.5071 892.1508 899.8966 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725916 -0.368168 -0.383802 -0.410467 -0.806003 0.523527 0.506531 0.461063 0.425800 0.450739 -0.864785 0.464538 -0.873952 0.480774 0.437359 0.428162 -0.875998 0.461072 -0.835924 0.440536 -0.839019 0.452100 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2741 9.3682 9.3838 9.4105 8.8060 0.4765 0.4935 0.5389 0.5742 0.5493 8.8648 0.5355 8.8740 0.5192 0.5626 0.5718 8.8760 0.5389 8.8359 0.5595 8.8390 0.5479 5.0000 9.0000 9.0000 9.0000 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 0.7259 -0.3682 -0.3838 -0.4105 -0.8060 0.5235 0.5065 0.4611 0.4258 0.4507 -0.8648 0.4645 -0.8740 0.4808 0.4374 0.4282 -0.8760 0.4611 -0.8359 0.4405 -0.8390 0.4521 3.6333 1.0448 1.0287 0.9929 1.8283 0.7478 0.7685 0.7916 0.8002 0.7884 1.6922 0.8076 1.6795 0.7948 0.7907 0.7979 1.6562 0.8112 1.7184 0.7910 1.7159 0.7948 3.6333 1.0448 1.0287 0.9929 1.8283 0.7478 0.7685 0.7916 0.8002 0.7884 1.6922 0.8076 1.6795 0.7948 0.7907 0.7979 1.6562 0.8112 1.7184 0.7910 1.7159 0.7948 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9839 0.9337 0.9041 0.7156 0.5160 0.5441 0.2246 0.2167 0.7322 0.7983 0.7663 0.6488 0.7893 0.1579 0.6164 0.7946 0.1754 0.6519 0.1584 0.7842 0.7523 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007969708 -781.619900326040 1.87098 -0.98509 0.88589 -11.22048 10.08110 -1.13938 -4.86659 4.19424 -0.67236 1.59218 4.04700 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1692,.9397,.306;-1.1077,.781,1.298;.02,2.2706,-.0391;1.0566,.3714,.688;-.6896,.2262,-.9312;-.8638,-.787,-.8616;-.2017,.4254,-1.799;1.8225,2.5257,-1.0617;-1.1667,-4.0223,1.8819;-.6269,-.6214,3.153;.6534,.718,-3.0507;1.4123,1.2269,-2.6797;-1.0508,-2.265,-.8529;-1.2274,-2.6336,.0539;.2155,1.2993,-3.6761;-.275,-2.7232,-1.1822;-1.3607,-3.1278,1.6007;-.8605,-2.5249,2.195;2.4725,2.108,-1.6407;2.9103,1.4705,-1.0703;.0152,-1.333,3.0715;.6678,-.961,2.4686; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.6030787922 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.102e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1692,.9397,.306;-1.1077,.781,1.298;.02,2.2706,-.0391;1.0566,.3714,.688;-.6896,.2262,-.9312;-.8638,-.787,-.8616;-.2017,.4254,-1.799;1.8225,2.5257,-1.0617;-1.1667,-4.0223,1.8819;-.6269,-.6214,3.153;.6534,.718,-3.0507;1.4123,1.2269,-2.6797;-1.0508,-2.265,-.8529;-1.2274,-2.6336,.0539;.2155,1.2993,-3.6761;-.275,-2.7232,-1.1822;-1.3607,-3.1278,1.6007;-.8605,-2.5249,2.195;2.4725,2.108,-1.6407;2.9103,1.4705,-1.0703;.0152,-1.333,3.0715;.6678,-.961,2.4686; -781.68662284 668.60307879 -1450.28970163 -2416.11070635 965.82100472 -1558.69500895 777.00838611 2.00602083 46.000070730987 46.000070730987 92.000141461974 -49.231238033931 -4.183976828722 -53.415214862653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6783 -681.6214 -681.4641 -531.3594 -531.0108 -530.9913 -530.8024 -530.7479 -530.4545 -192.2699 -35.6314 -34.3491 -34.2911 -31.7166 -31.1688 -30.9387 -30.7740 -30.6188 -30.2260 -17.7715 -17.6993 -16.9315 -16.8378 -16.6843 -16.4855 -16.3610 -15.9917 -15.2484 -15.0043 -13.7908 -13.4151 -13.2564 -13.0541 -12.6270 -12.5521 -12.3649 -12.1849 -11.8892 -11.7689 -11.4830 -11.3297 -10.8885 -10.6517 -10.5842 -10.4695 -10.2858 2.6254 3.0448 3.7301 4.0371 4.3306 5.5545 5.7987 6.4685 7.6056 7.6940 8.1989 8.4169 8.6156 9.0776 9.8580 10.4368 11.0946 13.0919 14.4558 15.1381 21.8917 22.2140 22.6056 22.6747 23.3241 23.6629 24.0970 24.4986 24.9418 25.3408 25.9247 26.3714 26.5471 26.7526 27.1489 27.6840 28.3886 28.6421 29.5664 29.8852 30.2363 30.6216 30.9598 31.1694 31.4865 31.6104 32.2015 32.4859 32.6036 32.8452 33.3731 33.7721 34.0125 34.0985 34.3869 34.7002 35.2608 35.9005 36.4454 36.6584 37.3304 37.6937 39.0601 39.8800 40.2260 40.8829 42.1333 45.2303 45.7738 46.1260 46.8348 47.1521 47.3293 47.5875 47.6741 47.7969 47.9548 48.1301 48.1992 48.2332 48.3481 48.4717 48.5858 48.6570 48.8505 48.8808 49.1339 49.1734 49.6027 51.5042 52.1289 52.5621 52.6746 53.1744 53.7148 56.8300 57.1712 59.6356 65.2218 65.2724 66.8090 67.5300 68.1027 68.8768 69.2834 69.4490 69.8166 72.3430 72.3884 73.7365 74.3069 75.5621 76.3481 79.9650 82.1934 88.2475 89.0512 89.4335 270.0884 687.1839 688.0064 691.4525 693.3844 695.2175 697.8627 890.5049 892.1492 899.8919 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726200 -0.368217 -0.383611 -0.410322 -0.805976 0.523402 0.506210 0.461320 0.425619 0.450794 -0.864882 0.464438 -0.873534 0.480635 0.437223 0.428237 -0.876159 0.460879 -0.836127 0.440561 -0.838825 0.452136 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2738 9.3682 9.3836 9.4103 8.8060 0.4766 0.4938 0.5387 0.5744 0.5492 8.8649 0.5356 8.8735 0.5194 0.5628 0.5718 8.8762 0.5391 8.8361 0.5594 8.8388 0.5479 5.0000 9.0000 9.0000 9.0000 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 0.7262 -0.3682 -0.3836 -0.4103 -0.8060 0.5234 0.5062 0.4613 0.4256 0.4508 -0.8649 0.4644 -0.8735 0.4806 0.4372 0.4282 -0.8762 0.4609 -0.8361 0.4406 -0.8388 0.4521 3.6329 1.0447 1.0290 0.9931 1.8283 0.7479 0.7689 0.7916 0.8003 0.7884 1.6920 0.8078 1.6802 0.7950 0.7908 0.7978 1.6558 0.8114 1.7183 0.7909 1.7162 0.7947 3.6329 1.0447 1.0290 0.9931 1.8283 0.7479 0.7689 0.7916 0.8003 0.7884 1.6920 0.8078 1.6802 0.7950 0.7908 0.7978 1.6558 0.8114 1.7183 0.7909 1.7162 0.7947 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9836 0.9336 0.9046 0.7151 0.5160 0.5447 0.2248 0.2167 0.7316 0.7985 0.7662 0.6486 0.7894 0.1583 0.6171 0.7945 0.1749 0.6517 0.1588 0.7842 0.7523 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007970295 -781.619892207857 1.84999 -0.96792 0.88208 -11.21003 10.06841 -1.14161 -4.87342 4.20006 -0.67335 1.59209 4.04676 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1676,.9394,.3065;-1.1061,.781,1.2986;.0213,2.2701,-.0387;1.0581,.3713,.6883;-.6882,.2258,-.9307;-.8661,-.7865,-.861;-.1981,.4227,-1.7975;1.8172,2.528,-1.061;-1.166,-4.0224,1.8829;-.6255,-.6227,3.1532;.6588,.7135,-3.0486;1.4149,1.2271,-2.6788;-1.0579,-2.2641,-.8538;-1.2315,-2.6335,.0532;.2198,1.2908,-3.6773;-.2843,-2.724,-1.1864;-1.3597,-3.1282,1.6006;-.8603,-2.5246,2.1949;2.4692,2.1147,-1.6408;2.9115,1.4803,-1.0707;.0172,-1.3339,3.0709;.6692,-.9611,2.4679; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.6117027752 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.101e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1676,.9394,.3065;-1.1061,.781,1.2986;.0213,2.2701,-.0387;1.0581,.3713,.6883;-.6882,.2258,-.9307;-.8661,-.7865,-.861;-.1981,.4227,-1.7975;1.8172,2.528,-1.061;-1.166,-4.0224,1.8829;-.6255,-.6227,3.1532;.6588,.7135,-3.0486;1.4149,1.2271,-2.6788;-1.0579,-2.2641,-.8538;-1.2315,-2.6335,.0532;.2198,1.2908,-3.6773;-.2843,-2.724,-1.1864;-1.3597,-3.1282,1.6006;-.8603,-2.5246,2.1949;2.4692,2.1147,-1.6408;2.9115,1.4803,-1.0707;.0172,-1.3339,3.0709;.6692,-.9611,2.4679; -781.68666922 668.61170278 -1450.29837199 -2416.12699753 965.82862554 -1558.69672222 777.01005301 2.00601873 46.000070539432 46.000070539432 92.000141078864 -49.231418510314 -4.184014663194 -53.415433173507 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6785 -681.6253 -681.4654 -531.3598 -531.0096 -530.9888 -530.8055 -530.7486 -530.4517 -192.2710 -35.6348 -34.3532 -34.2925 -31.7183 -31.1687 -30.9376 -30.7733 -30.6182 -30.2236 -17.7753 -17.7000 -16.9290 -16.8355 -16.6825 -16.4842 -16.3595 -15.9937 -15.2511 -15.0069 -13.7918 -13.4169 -13.2573 -13.0565 -12.6269 -12.5521 -12.3670 -12.1870 -11.8896 -11.7693 -11.4846 -11.3301 -10.8884 -10.6509 -10.5835 -10.4695 -10.2835 2.6270 3.0463 3.7288 4.0375 4.3310 5.5608 5.8000 6.4709 7.6092 7.6963 8.1999 8.4183 8.6175 9.0798 9.8585 10.4400 11.0906 13.0929 14.4574 15.1389 21.8854 22.2155 22.6053 22.6759 23.3281 23.6653 24.0981 24.5002 24.9400 25.3366 25.9268 26.3722 26.5480 26.7541 27.1497 27.6846 28.3882 28.6411 29.5683 29.8862 30.2401 30.6208 30.9709 31.1693 31.4869 31.6158 32.2023 32.4870 32.6045 32.8458 33.3744 33.7731 34.0094 34.0985 34.3801 34.7000 35.2563 35.8996 36.4461 36.6567 37.3302 37.6881 39.0595 39.8898 40.2310 40.8912 42.1399 45.2303 45.7738 46.1335 46.8367 47.1548 47.3271 47.5872 47.6747 47.7983 47.9540 48.1297 48.1990 48.2332 48.3523 48.4748 48.5913 48.6587 48.8527 48.8808 49.1357 49.1745 49.6031 51.5054 52.1308 52.5634 52.6791 53.1734 53.7170 56.8267 57.1705 59.6305 65.2238 65.2956 66.8156 67.5256 68.1075 68.8725 69.2784 69.4500 69.8141 72.3589 72.3880 73.7472 74.3083 75.5673 76.3461 79.9733 82.1890 88.2530 89.0579 89.4327 270.0917 687.1877 688.0168 691.4567 693.3920 695.2163 697.8635 890.5072 892.1502 899.8934 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726217 -0.368283 -0.383336 -0.410083 -0.806032 0.523381 0.506167 0.461470 0.425631 0.450742 -0.864953 0.464480 -0.873529 0.480674 0.437139 0.428248 -0.876341 0.460893 -0.836363 0.440487 -0.838834 0.452225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2738 9.3683 9.3833 9.4101 8.8060 0.4766 0.4938 0.5385 0.5744 0.5493 8.8650 0.5355 8.8735 0.5193 0.5629 0.5718 8.8763 0.5391 8.8364 0.5595 8.8388 0.5478 5.0000 9.0000 9.0000 9.0000 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 0.7262 -0.3683 -0.3833 -0.4101 -0.8060 0.5234 0.5062 0.4615 0.4256 0.4507 -0.8650 0.4645 -0.8735 0.4807 0.4371 0.4282 -0.8763 0.4609 -0.8364 0.4405 -0.8388 0.4522 3.6328 1.0446 1.0295 0.9934 1.8281 0.7480 0.7689 0.7916 0.8003 0.7885 1.6919 0.8077 1.6803 0.7949 0.7909 0.7978 1.6555 0.8114 1.7180 0.7909 1.7163 0.7946 3.6328 1.0446 1.0295 0.9934 1.8281 0.7480 0.7689 0.7916 0.8003 0.7885 1.6919 0.8077 1.6803 0.7949 0.7909 0.7978 1.6555 0.8114 1.7180 0.7909 1.7163 0.7946 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9835 0.9335 0.9050 0.7149 0.5160 0.5447 0.2248 0.2167 0.7310 0.7985 0.7663 0.6484 0.7895 0.1584 0.6173 0.7945 0.1747 0.6516 0.1589 0.7844 0.7522 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007969734 -781.619896154396 1.83573 -0.95726 0.87847 -11.20990 10.06691 -1.14300 -4.87896 4.20384 -0.67511 1.59183 4.04612 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1676,.9394,.3065;-1.1061,.781,1.2986;.0213,2.2701,-.0387;1.0581,.3713,.6883;-.6882,.2258,-.9307;-.8661,-.7865,-.861;-.1981,.4227,-1.7975;1.8172,2.528,-1.061;-1.166,-4.0224,1.8829;-.6255,-.6227,3.1532;.6588,.7135,-3.0486;1.4149,1.2271,-2.6788;-1.0579,-2.2641,-.8538;-1.2315,-2.6335,.0532;.2198,1.2908,-3.6773;-.2843,-2.724,-1.1864;-1.3597,-3.1282,1.6006;-.8603,-2.5246,2.1949;2.4692,2.1147,-1.6408;2.9115,1.4803,-1.0707;.0172,-1.3339,3.0709;.6692,-.9611,2.4679; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 668.6117027752 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.101e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.044 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.1676,.9394,.3065;-1.1061,.781,1.2986;.0213,2.2701,-.0387;1.0581,.3713,.6883;-.6882,.2258,-.9307;-.8661,-.7865,-.861;-.1981,.4227,-1.7975;1.8172,2.528,-1.061;-1.166,-4.0224,1.8829;-.6255,-.6227,3.1532;.6588,.7135,-3.0486;1.4149,1.2271,-2.6788;-1.0579,-2.2641,-.8538;-1.2315,-2.6335,.0532;.2198,1.2908,-3.6773;-.2843,-2.724,-1.1864;-1.3597,-3.1282,1.6006;-.8603,-2.5246,2.1949;2.4692,2.1147,-1.6408;2.9115,1.4803,-1.0707;.0172,-1.3339,3.0709;.6692,-.9611,2.4679; -781.68666817 668.61170278 -1450.29837094 -2416.12678891 965.82841797 -1558.69665562 777.00998745 2.00601882 46.000070539428 46.000070539428 92.000141078856 -49.231416225145 -4.184014353536 -53.415430578681 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6778 -681.6277 -681.4652 -531.3621 -531.0065 -530.9898 -530.8031 -530.7485 -530.4515 -192.2707 -35.6350 -34.3537 -34.2923 -31.7186 -31.1684 -30.9375 -30.7729 -30.6178 -30.2234 -17.7757 -17.7003 -16.9281 -16.8350 -16.6827 -16.4840 -16.3594 -15.9939 -15.2512 -15.0071 -13.7914 -13.4168 -13.2573 -13.0566 -12.6266 -12.5521 -12.3671 -12.1872 -11.8897 -11.7694 -11.4848 -11.3301 -10.8879 -10.6506 -10.5831 -10.4694 -10.2834 2.6271 3.0464 3.7289 4.0375 4.3311 5.5608 5.7999 6.4710 7.6094 7.6966 8.2001 8.4182 8.6175 9.0800 9.8586 10.4400 11.0905 13.0929 14.4573 15.1389 21.8855 22.2157 22.6053 22.6759 23.3281 23.6653 24.0985 24.5003 24.9401 25.3366 25.9269 26.3724 26.5482 26.7542 27.1498 27.6847 28.3883 28.6412 29.5683 29.8862 30.2401 30.6210 30.9708 31.1695 31.4871 31.6162 32.2024 32.4872 32.6046 32.8458 33.3745 33.7733 34.0095 34.0987 34.3799 34.7000 35.2563 35.8996 36.4461 36.6567 37.3302 37.6882 39.0595 39.8897 40.2309 40.8910 42.1397 45.2303 45.7738 46.1333 46.8367 47.1548 47.3273 47.5879 47.6748 47.7985 47.9544 48.1299 48.1989 48.2334 48.3525 48.4748 48.5917 48.6588 48.8527 48.8808 49.1358 49.1748 49.6035 51.5055 52.1308 52.5634 52.6792 53.1736 53.7173 56.8267 57.1705 59.6303 65.2238 65.2955 66.8156 67.5257 68.1082 68.8728 69.2786 69.4501 69.8142 72.3588 72.3881 73.7479 74.3085 75.5672 76.3465 79.9731 82.1888 88.2531 89.0578 89.4327 270.0919 687.1881 688.0170 691.4572 693.3932 695.2173 697.8626 890.5070 892.1494 899.8930 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.726247 -0.368282 -0.383358 -0.410076 -0.806074 0.523385 0.506170 0.461478 0.425629 0.450740 -0.864907 0.464468 -0.873494 0.480664 0.437120 0.428234 -0.876339 0.460892 -0.836380 0.440492 -0.838833 0.452225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2738 9.3683 9.3834 9.4101 8.8061 0.4766 0.4938 0.5385 0.5744 0.5493 8.8649 0.5355 8.8735 0.5193 0.5629 0.5718 8.8763 0.5391 8.8364 0.5595 8.8388 0.5478 5.0000 9.0000 9.0000 9.0000 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 0.7262 -0.3683 -0.3834 -0.4101 -0.8061 0.5234 0.5062 0.4615 0.4256 0.4507 -0.8649 0.4645 -0.8735 0.4807 0.4371 0.4282 -0.8763 0.4609 -0.8364 0.4405 -0.8388 0.4522 3.6327 1.0446 1.0295 0.9934 1.8281 0.7480 0.7689 0.7916 0.8003 0.7885 1.6919 0.8077 1.6803 0.7949 0.7909 0.7978 1.6555 0.8114 1.7180 0.7909 1.7163 0.7946 3.6327 1.0446 1.0295 0.9934 1.8281 0.7480 0.7689 0.7916 0.8003 0.7885 1.6919 0.8077 1.6803 0.7949 0.7909 0.7978 1.6555 0.8114 1.7180 0.7909 1.7163 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9835 0.9334 0.9050 0.7149 0.5160 0.5447 0.2248 0.2167 0.7310 0.7985 0.7663 0.6485 0.7895 0.1584 0.6173 0.7946 0.1747 0.6516 0.1589 0.7844 0.7522 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007969734 -781.619895103323 1.83573 -0.95723 0.87850 -11.20990 10.06686 -1.14305 -4.87896 4.20386 -0.67510 1.59188 4.04624