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:1.3176,.3837,.1817;.3144,1.0203,.9228;1.9592,1.3242,-.6105;2.1627,-.3292,.9808;.6659,-.6263,-.7761;.4622,-1.5654,-.3548;-.1238,-.2663,-1.2576;-.4513,3.3014,-.619;-1.6683,.5248,1.2854;-2.2725,-1.5245,1.3827;-1.4422,.6268,-1.7918;-1.088,1.5522,-1.7376;.203,-2.8192,.2805;-.6511,-2.7659,.7958;-1.7645,.503,-2.6873;.9026,-2.9585,.9236;-2.4601,.107,.9289;-2.3769,.2388,-.0257;-.2353,2.9776,-1.4986;.6721,2.6517,-1.4073;-2.0225,-2.4584,1.5762;-2.7899,-2.9979,1.38; 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 684.9750186332 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 2.040e-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 0.019 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:1.3176,.3837,.1817;.3144,1.0203,.9228;1.9592,1.3242,-.6105;2.1627,-.3292,.9808;.6659,-.6263,-.7761;.4622,-1.5654,-.3548;-.1238,-.2663,-1.2576;-.4513,3.3014,-.619;-1.6683,.5248,1.2854;-2.2725,-1.5245,1.3827;-1.4422,.6268,-1.7918;-1.088,1.5522,-1.7376;.203,-2.8192,.2805;-.6511,-2.7659,.7958;-1.7645,.503,-2.6873;.9026,-2.9585,.9236;-2.4601,.107,.9289;-2.3769,.2388,-.0257;-.2353,2.9776,-1.4986;.6721,2.6517,-1.4073;-2.0225,-2.4584,1.5762;-2.7899,-2.9979,1.38; -781.69297531 684.97501863 -1466.66799394 -2448.54821348 981.88021953 -1558.68950691 776.99653160 2.00604436 45.999955007699 45.999955007699 91.999910015397 -49.229909504800 -4.187002579168 -53.416912083968 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7334 -681.6281 -681.3946 -531.5301 -531.4187 -531.1793 -530.9370 -530.6124 -530.5525 -192.2860 -35.6628 -34.3632 -34.3378 -31.8721 -31.4353 -31.0056 -30.9387 -30.6421 -30.2684 -17.9748 -17.6972 -17.2761 -16.9405 -16.8457 -16.6142 -16.4150 -15.9040 -15.2814 -15.0226 -14.1646 -13.6761 -13.3912 -12.8555 -12.7024 -12.5874 -12.4537 -12.2449 -11.8973 -11.7906 -11.4641 -11.4133 -11.2273 -10.8953 -10.6871 -10.5283 -10.3149 2.2517 3.1934 3.6577 4.0577 4.6942 5.5149 6.3107 6.5913 7.4028 7.7557 8.1640 8.3271 8.6172 9.0420 9.4579 10.5191 11.0242 12.9381 14.2577 15.0731 21.1445 22.3862 22.5937 22.7221 23.2922 23.6246 23.8853 24.3660 24.7268 25.0391 25.7947 26.2548 26.4792 27.0474 27.5084 27.6370 28.0347 28.6570 29.4523 30.0372 30.2387 30.7074 30.8995 31.3152 31.6102 31.9198 32.4937 32.5120 33.1188 33.2262 33.3998 33.5148 33.9435 34.5123 35.1121 35.2591 35.3485 35.8611 35.9771 36.8147 37.2969 37.6092 37.7294 39.7153 40.3687 41.1215 41.5308 45.1891 45.5582 45.8841 46.7455 46.9081 47.2469 47.4020 47.7603 47.8282 47.8566 47.9976 48.2019 48.3236 48.3690 48.4404 48.5200 48.7796 48.9488 49.0555 49.2716 49.4982 50.5007 51.6343 52.3731 52.5143 53.0071 53.5629 53.9027 54.9981 57.3252 59.0439 65.2780 65.8218 66.8649 67.6465 68.2876 68.7843 69.1031 69.1979 69.9222 72.3134 73.1105 73.9667 74.0711 74.5073 76.3425 79.4036 81.9660 88.3120 89.1677 89.8533 270.1724 687.2263 688.4499 691.9321 693.8232 695.0958 697.7384 890.5270 891.8891 899.9652 -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 0.736972 -0.403636 -0.380729 -0.353930 -0.808153 0.521024 0.494683 0.441846 0.450649 0.463634 -0.881871 0.471638 -0.875624 0.475011 0.442363 0.448198 -0.867508 0.444072 -0.839044 0.467844 -0.875015 0.427575 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 4.2630 9.4036 9.3807 9.3539 8.8082 0.4790 0.5053 0.5582 0.5494 0.5364 8.8819 0.5284 8.8756 0.5250 0.5576 0.5518 8.8675 0.5559 8.8390 0.5322 8.8750 0.5724 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 0.7370 -0.4036 -0.3807 -0.3539 -0.8082 0.5210 0.4947 0.4418 0.4506 0.4636 -0.8819 0.4716 -0.8756 0.4750 0.4424 0.4482 -0.8675 0.4441 -0.8390 0.4678 -0.8750 0.4276 3.6093 1.0057 1.0338 1.0603 1.8269 0.7475 0.7791 0.7887 0.8001 0.8090 1.6923 0.8015 1.6912 0.8007 0.7876 0.7838 1.6816 0.8130 1.7216 0.7887 1.6627 0.7987 3.6093 1.0057 1.0338 1.0603 1.8269 0.7475 0.7791 0.7887 0.8001 0.8090 1.6923 0.8015 1.6912 0.8007 0.7876 0.7838 1.6816 0.8130 1.7216 0.7887 1.6627 0.7987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9030 0.9291 1.0185 0.6808 0.4879 0.6041 0.2538 0.1673 0.7847 0.7446 0.1620 0.6462 0.6244 0.7841 0.1741 0.6092 0.7773 0.1886 0.7342 0.7185 0.7971 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008598128 -781.622294453896 -15.76160 14.09415 -1.66745 -5.47080 5.08598 -0.38483 -3.69713 2.80725 -0.88988 1.92883 4.90268 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:1.3224,.3847,.1822;.3217,1.0281,.9214;1.9706,1.3208,-.6107;2.1619,-.333,.9837;.6639,-.6215,-.7737;.4607,-1.5615,-.3545;-.1264,-.2598,-1.2538;-.4528,3.306,-.6271;-1.6719,.5245,1.2831;-2.2741,-1.5265,1.3805;-1.4449,.6275,-1.7904;-1.0869,1.5516,-1.7394;.2025,-2.8178,.2783;-.6509,-2.7651,.7949;-1.7653,.501,-2.6861;.9043,-2.9611,.9198;-2.4649,.1045,.9322;-2.3879,.2368,-.0225;-.2327,2.9731,-1.5017;.6728,2.6475,-1.4011;-2.0214,-2.4593,1.5762;-2.7872,-3.0007,1.3803; 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 684.7074603812 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 2.041e-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 0.014 sec Total time needed 0.024 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:1.3224,.3847,.1822;.3217,1.0281,.9214;1.9706,1.3208,-.6107;2.1619,-.333,.9837;.6639,-.6215,-.7737;.4607,-1.5615,-.3545;-.1264,-.2598,-1.2538;-.4528,3.306,-.6271;-1.6719,.5245,1.2831;-2.2741,-1.5265,1.3805;-1.4449,.6275,-1.7904;-1.0869,1.5516,-1.7394;.2025,-2.8178,.2783;-.6509,-2.7651,.7949;-1.7653,.501,-2.6861;.9043,-2.9611,.9198;-2.4649,.1045,.9322;-2.3879,.2368,-.0225;-.2327,2.9731,-1.5017;.6728,2.6475,-1.4011;-2.0214,-2.4593,1.5762;-2.7872,-3.0007,1.3803; -781.69286030 684.70746038 -1466.40032069 -2448.01768899 981.61736830 -1558.68833508 776.99547478 2.00604558 45.999950593699 45.999950593699 91.999901187398 -49.229952258990 -4.186946390086 -53.416898649077 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 -681.7110 -681.6191 -681.3898 -531.5335 -531.4194 -531.1903 -530.9175 -530.6239 -530.5607 -192.2817 -35.6488 -34.3499 -34.3270 -31.8695 -31.4426 -31.0092 -30.9464 -30.6459 -30.2719 -17.9748 -17.6951 -17.2791 -16.9311 -16.8579 -16.6148 -16.4150 -15.9008 -15.2711 -15.0128 -14.1657 -13.6727 -13.3901 -12.8487 -12.7003 -12.5868 -12.4538 -12.2380 -11.8914 -11.7915 -11.4562 -11.4050 -11.2262 -10.9063 -10.6780 -10.5320 -10.3245 2.2495 3.1930 3.6561 4.0532 4.6797 5.5130 6.3080 6.5783 7.4003 7.7609 8.1639 8.3359 8.6262 9.0452 9.4729 10.5357 11.0341 12.9406 14.2718 15.0720 21.1504 22.3880 22.5842 22.7130 23.2938 23.6217 23.8936 24.3646 24.7197 25.0379 25.7945 26.2592 26.4831 27.0497 27.4800 27.6303 28.0241 28.6603 29.4540 30.0476 30.2454 30.7001 30.9139 31.3209 31.5984 31.9069 32.4927 32.5159 33.1303 33.2195 33.3982 33.5217 33.9328 34.5163 35.1124 35.2236 35.3427 35.8714 35.9792 36.8149 37.2960 37.6037 37.7362 39.6965 40.3632 41.1128 41.5457 45.2089 45.5390 45.8748 46.7483 46.9066 47.2532 47.4047 47.7687 47.8269 47.8484 47.9980 48.2023 48.3143 48.3682 48.4390 48.5283 48.7606 48.9434 49.0444 49.2841 49.5042 50.5050 51.6338 52.3695 52.5115 52.9818 53.5475 53.8980 54.9968 57.3415 59.0583 65.3101 65.7820 66.8696 67.6329 68.2865 68.8013 69.1189 69.1995 69.9249 72.3271 73.0602 74.0042 74.1111 74.5360 76.3638 79.4110 81.9765 88.3157 89.1530 89.8471 270.1648 687.2424 688.4319 691.9376 693.8346 695.1127 697.7484 890.5267 891.8897 899.9727 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 0.737667 -0.404060 -0.380976 -0.354389 -0.808448 0.521040 0.494717 0.441896 0.450532 0.463646 -0.881984 0.471820 -0.875533 0.474972 0.442280 0.448039 -0.866667 0.444067 -0.839285 0.468161 -0.875000 0.427507 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 4.2623 9.4041 9.3810 9.3544 8.8084 0.4790 0.5053 0.5581 0.5495 0.5364 8.8820 0.5282 8.8755 0.5250 0.5577 0.5520 8.8667 0.5559 8.8393 0.5318 8.8750 0.5725 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 0.7377 -0.4041 -0.3810 -0.3544 -0.8084 0.5210 0.4947 0.4419 0.4505 0.4636 -0.8820 0.4718 -0.8755 0.4750 0.4423 0.4480 -0.8667 0.4441 -0.8393 0.4682 -0.8750 0.4275 3.6086 1.0048 1.0336 1.0599 1.8263 0.7476 0.7792 0.7886 0.8001 0.8089 1.6922 0.8012 1.6912 0.8007 0.7876 0.7840 1.6823 0.8127 1.7213 0.7885 1.6627 0.7987 3.6086 1.0048 1.0336 1.0599 1.8263 0.7476 0.7792 0.7886 0.8001 0.8089 1.6922 0.8012 1.6912 0.8007 0.7876 0.7840 1.6823 0.8127 1.7213 0.7885 1.6627 0.7987 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9031 0.9288 1.0179 0.6813 0.4879 0.6031 0.2539 0.1684 0.7848 0.7452 0.1620 0.6461 0.6241 0.7842 0.1741 0.6092 0.7774 0.1886 0.7349 0.7181 0.7971 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008591659 -781.622333056661 -15.80933 14.12790 -1.68142 -5.47276 5.09327 -0.37949 -3.70456 2.81039 -0.89416 1.94184 4.93576 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:1.3329,.387,.1859;.342,1.048,.9249;1.9944,1.3107,-.6122;2.1631,-.3431,.9881;.6563,-.6087,-.7651;.4617,-1.5532,-.3532;-.1396,-.2457,-1.2372;-.4554,3.3204,-.652;-1.6834,.5231,1.2787;-2.2759,-1.5302,1.3871;-1.4513,.6289,-1.7874;-1.0915,1.5528,-1.7372;.2028,-2.8145,.271;-.6485,-2.763,.7911;-1.7603,.4966,-2.6862;.9089,-2.964,.908;-2.4779,.0966,.939;-2.4158,.2325,-.0157;-.2245,2.9607,-1.5133;.6779,2.6357,-1.3901;-2.019,-2.4644,1.5728;-2.7836,-3.0064,1.375; 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 683.9781989380 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 2.043e-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:1.3329,.387,.1859;.342,1.048,.9249;1.9944,1.3107,-.6122;2.1631,-.3431,.9881;.6563,-.6087,-.7651;.4617,-1.5532,-.3532;-.1396,-.2457,-1.2372;-.4554,3.3204,-.652;-1.6834,.5231,1.2787;-2.2759,-1.5302,1.3871;-1.4513,.6289,-1.7874;-1.0915,1.5528,-1.7372;.2028,-2.8145,.271;-.6485,-2.763,.7911;-1.7603,.4966,-2.6862;.9089,-2.964,.908;-2.4779,.0966,.939;-2.4158,.2325,-.0157;-.2245,2.9607,-1.5133;.6779,2.6357,-1.3901;-2.019,-2.4644,1.5728;-2.7836,-3.0064,1.375; -781.69249921 683.97819894 -1465.67069815 -2446.58161359 980.91091544 -1558.68348359 776.99098438 2.00605093 45.999936823492 45.999936823492 91.999873646983 -49.229584403845 -4.186774943701 -53.416359347546 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6863 -681.5965 -681.3773 -531.5077 -531.4149 -531.2069 -530.9106 -530.6679 -530.5589 -192.2648 -35.6142 -34.3197 -34.3006 -31.8563 -31.4475 -31.0116 -30.9548 -30.6611 -30.2762 -17.9680 -17.6856 -17.2822 -16.9229 -16.8742 -16.6244 -16.4159 -15.8909 -15.2443 -14.9879 -14.1655 -13.6684 -13.3798 -12.8323 -12.6974 -12.5795 -12.4515 -12.2197 -11.8748 -11.7907 -11.4378 -11.3854 -11.2204 -10.9201 -10.6605 -10.5512 -10.3375 2.2398 3.1911 3.6448 4.0474 4.6321 5.5149 6.2894 6.5516 7.3945 7.7694 8.1586 8.3492 8.6443 9.0641 9.5025 10.5829 11.0635 12.9568 14.3066 15.0704 21.1422 22.3820 22.5680 22.7023 23.3032 23.6202 23.9068 24.3438 24.7120 25.0290 25.7938 26.2515 26.4902 27.0431 27.4006 27.6078 27.9892 28.6595 29.4575 30.0831 30.2565 30.6951 30.9376 31.3285 31.5486 31.8908 32.4917 32.5372 33.1422 33.2091 33.3984 33.5324 33.9211 34.5042 35.0930 35.1661 35.3412 35.8728 35.9958 36.8163 37.2973 37.5976 37.7506 39.6378 40.3615 41.0914 41.5744 45.2321 45.5001 45.8302 46.7597 46.9102 47.2583 47.4107 47.7730 47.8295 47.8485 47.9956 48.2091 48.2910 48.3679 48.4337 48.5519 48.7207 48.9331 49.0124 49.3364 49.5259 50.5298 51.6363 52.3559 52.5006 52.9069 53.5301 53.8893 54.9824 57.3682 59.1010 65.3483 65.6707 66.8677 67.5908 68.3223 68.7810 69.1130 69.2226 69.9516 72.3043 72.9388 74.1061 74.1830 74.6311 76.4071 79.4983 82.0086 88.3137 89.1281 89.8244 270.1517 687.2706 688.3795 691.9224 693.8370 695.1373 697.8030 890.5066 891.8808 899.9697 -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 0.739558 -0.405432 -0.381610 -0.355841 -0.809122 0.521203 0.495084 0.441695 0.450007 0.464007 -0.882416 0.472157 -0.875933 0.475146 0.442347 0.447898 -0.864875 0.444241 -0.839651 0.469079 -0.875066 0.427521 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 4.2604 9.4054 9.3816 9.3558 8.8091 0.4788 0.5049 0.5583 0.5500 0.5360 8.8824 0.5278 8.8759 0.5249 0.5577 0.5521 8.8649 0.5558 8.8397 0.5309 8.8751 0.5725 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 0.7396 -0.4054 -0.3816 -0.3558 -0.8091 0.5212 0.4951 0.4417 0.4500 0.4640 -0.8824 0.4722 -0.8759 0.4751 0.4423 0.4479 -0.8649 0.4442 -0.8397 0.4691 -0.8751 0.4275 3.6067 1.0024 1.0329 1.0584 1.8250 0.7476 0.7791 0.7886 0.7999 0.8083 1.6916 0.8008 1.6907 0.8004 0.7876 0.7843 1.6837 0.8119 1.7209 0.7879 1.6626 0.7987 3.6067 1.0024 1.0329 1.0584 1.8250 0.7476 0.7791 0.7886 0.7999 0.8083 1.6916 0.8008 1.6907 0.8004 0.7876 0.7843 1.6837 0.8119 1.7209 0.7879 1.6626 0.7987 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9033 0.9279 1.0159 0.6829 0.4880 0.6002 0.2538 0.1708 0.7852 0.7470 0.1612 0.6463 0.6232 0.7841 0.1745 0.6091 0.7774 0.1882 0.7362 0.7168 0.7971 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008574107 -781.622368337333 -15.92693 14.20685 -1.72008 -5.46427 5.11099 -0.35328 -3.72304 2.83088 -0.89216 1.96963 5.00639 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:1.3317,.3867,.1869;.3432,1.0476,.9288;1.9923,1.3106,-.6114;2.1632,-.3444,.9867;.6531,-.6074,-.7638;.4592,-1.5522,-.3527;-.1436,-.2442,-1.2345;-.4533,3.3231,-.6538;-1.6823,.5244,1.28;-2.2769,-1.5323,1.3819;-1.4538,.6308,-1.785;-1.0876,1.5528,-1.7419;.2042,-2.8147,.2706;-.6478,-2.764,.7898;-1.7581,.4924,-2.6847;.9093,-2.9617,.9082;-2.4773,.0984,.941;-2.4165,.2329,-.014;-.2236,2.9615,-1.5144;.6783,2.6338,-1.3923;-2.0186,-2.4649,1.5725;-2.7815,-3.0094,1.3741; 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 684.0020624858 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 2.042e-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 0.009 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:1.3317,.3867,.1869;.3432,1.0476,.9288;1.9923,1.3106,-.6114;2.1632,-.3444,.9867;.6531,-.6074,-.7638;.4592,-1.5522,-.3527;-.1436,-.2442,-1.2345;-.4533,3.3231,-.6538;-1.6823,.5244,1.28;-2.2769,-1.5323,1.3819;-1.4538,.6308,-1.785;-1.0876,1.5528,-1.7419;.2042,-2.8147,.2706;-.6478,-2.764,.7898;-1.7581,.4924,-2.6847;.9093,-2.9617,.9082;-2.4773,.0984,.941;-2.4165,.2329,-.014;-.2236,2.9615,-1.5144;.6783,2.6338,-1.3923;-2.0186,-2.4649,1.5725;-2.7815,-3.0094,1.3741; -781.69253138 684.00206249 -1465.69459386 -2446.62371896 980.92912509 -1558.68473758 776.99220621 2.00604939 45.999936178350 45.999936178350 91.999872356701 -49.229721109684 -4.186803974278 -53.416525083962 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 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-11.7920 -11.4383 -11.3873 -11.2215 -10.9231 -10.6637 -10.5474 -10.3412 2.2384 3.1897 3.6433 4.0510 4.6331 5.5144 6.2901 6.5549 7.3949 7.7658 8.1604 8.3494 8.6424 9.0624 9.4956 10.5809 11.0687 12.9604 14.3036 15.0737 21.1407 22.3882 22.5672 22.7020 23.3020 23.6225 23.9050 24.3488 24.7124 25.0321 25.7927 26.2442 26.4924 27.0461 27.4056 27.6055 27.9961 28.6725 29.4562 30.0855 30.2635 30.6979 30.9361 31.3209 31.5476 31.8776 32.4929 32.5306 33.1398 33.2080 33.3897 33.5309 33.9221 34.4967 35.1006 35.1630 35.3393 35.8615 35.9925 36.8181 37.2985 37.5991 37.7494 39.6429 40.3678 41.0829 41.5758 45.2298 45.5093 45.8360 46.7618 46.9116 47.2561 47.4150 47.7712 47.8313 47.8433 47.9963 48.2076 48.2924 48.3668 48.4305 48.5576 48.7173 48.9346 49.0184 49.3342 49.5266 50.5307 51.6367 52.3555 52.4914 52.9014 53.5336 53.8904 54.9815 57.3701 59.1111 65.3465 65.6734 66.8723 67.5972 68.3298 68.7902 69.1162 69.2303 69.9558 72.3109 72.9344 74.1115 74.1781 74.6232 76.3850 79.4966 82.0154 88.3220 89.1338 89.8253 270.1616 687.2718 688.3791 691.9264 693.8459 695.1348 697.8096 890.5119 891.8815 899.9703 -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 0.739177 -0.405072 -0.381490 -0.355855 -0.809139 0.521104 0.494747 0.441946 0.450107 0.463745 -0.882304 0.472289 -0.875822 0.474921 0.442259 0.448025 -0.864855 0.444306 -0.839801 0.469052 -0.874782 0.427442 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 4.2608 9.4051 9.3815 9.3559 8.8091 0.4789 0.5053 0.5581 0.5499 0.5363 8.8823 0.5277 8.8758 0.5251 0.5577 0.5520 8.8649 0.5557 8.8398 0.5309 8.8748 0.5726 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 0.7392 -0.4051 -0.3815 -0.3559 -0.8091 0.5211 0.4947 0.4419 0.4501 0.4637 -0.8823 0.4723 -0.8758 0.4749 0.4423 0.4480 -0.8649 0.4443 -0.8398 0.4691 -0.8748 0.4274 3.6071 1.0029 1.0330 1.0583 1.8248 0.7478 0.7796 0.7884 0.7999 0.8086 1.6918 0.8006 1.6909 0.8007 0.7876 0.7842 1.6838 0.8118 1.7207 0.7879 1.6629 0.7987 3.6071 1.0029 1.0330 1.0583 1.8248 0.7478 0.7796 0.7884 0.7999 0.8086 1.6918 0.8006 1.6909 0.8007 0.7876 0.7842 1.6838 0.8118 1.7207 0.7879 1.6629 0.7987 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9039 0.9278 1.0159 0.6829 0.4880 0.5998 0.2540 0.1715 0.7850 0.7469 0.1613 0.6465 0.6229 0.7842 0.1747 0.6093 0.7773 0.1883 0.7363 0.7166 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008575341 -781.622385767360 -15.91805 14.20306 -1.71499 -5.46728 5.10735 -0.35993 -3.74039 2.83729 -0.90311 1.97138 5.01086 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:1.3266,.3856,.1889;.3394,1.0408,.9357;1.9823,1.3135,-.608;2.1623,-.3449,.9842;.6492,-.6082,-.763;.4552,-1.5528,-.3523;-.1474,-.2447,-1.2334;-.4486,3.3269,-.6592;-1.6796,.5265,1.2848;-2.2753,-1.5342,1.3805;-1.455,.6314,-1.7835;-1.0912,1.5545,-1.7387;.2072,-2.8164,.2713;-.6452,-2.767,.7897;-1.7529,.4914,-2.685;.9112,-2.958,.9099;-2.4731,.1011,.942;-2.4114,.2381,-.0127;-.2214,2.9625,-1.5189;.6804,2.6319,-1.3996;-2.0184,-2.467,1.5702;-2.781,-3.0112,1.369; 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 684.2609139501 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 2.039e-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 0.033 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:1.3266,.3856,.1889;.3394,1.0408,.9357;1.9823,1.3135,-.608;2.1623,-.3449,.9842;.6492,-.6082,-.763;.4552,-1.5528,-.3523;-.1474,-.2447,-1.2334;-.4486,3.3269,-.6592;-1.6796,.5265,1.2848;-2.2753,-1.5342,1.3805;-1.455,.6314,-1.7835;-1.0912,1.5545,-1.7387;.2072,-2.8164,.2713;-.6452,-2.767,.7897;-1.7529,.4914,-2.685;.9112,-2.958,.9099;-2.4731,.1011,.942;-2.4114,.2381,-.0127;-.2214,2.9625,-1.5189;.6804,2.6319,-1.3996;-2.0184,-2.467,1.5702;-2.781,-3.0112,1.369; -781.69267096 684.26091395 -1465.95358491 -2447.13761134 981.18402643 -1558.69068725 776.99801629 2.00604204 45.999936215288 45.999936215288 91.999872430575 -49.230459676373 -4.186939322672 -53.417398999046 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 -681.6849 -681.6059 -681.3752 -531.5098 -531.4273 -531.2043 -530.9102 -530.6475 -530.5649 -192.2612 -35.6260 -34.3313 -34.3034 -31.8668 -31.4497 -31.0148 -30.9497 -30.6546 -30.2794 -17.9734 -17.6935 -17.2889 -16.9288 -16.8844 -16.6212 -16.4221 -15.8950 -15.2550 -14.9940 -14.1690 -13.6662 -13.3767 -12.8359 -12.6938 -12.5793 -12.4540 -12.2257 -11.8810 -11.7882 -11.4401 -11.3895 -11.2246 -10.9205 -10.6667 -10.5423 -10.3358 2.2411 3.1909 3.6443 4.0589 4.6440 5.5228 6.3022 6.5707 7.4017 7.7585 8.1603 8.3429 8.6450 9.0673 9.4896 10.5737 11.0726 12.9664 14.2944 15.0841 21.1365 22.3907 22.5754 22.7149 23.3067 23.6300 23.8987 24.3526 24.7181 25.0317 25.7950 26.2361 26.4948 27.0491 27.4201 27.6156 28.0056 28.6741 29.4581 30.0939 30.2603 30.7119 30.9308 31.3110 31.5593 31.8825 32.5059 32.5267 33.1367 33.2046 33.3854 33.5241 33.9397 34.4897 35.1160 35.1807 35.3405 35.8242 35.9886 36.8220 37.3019 37.6076 37.7478 39.6611 40.3868 41.0976 41.5705 45.2296 45.5327 45.8599 46.7641 46.9121 47.2505 47.4115 47.7708 47.8347 47.8471 47.9977 48.2111 48.3011 48.3666 48.4362 48.5584 48.7309 48.9359 49.0408 49.3299 49.5255 50.5333 51.6444 52.3621 52.4927 52.9094 53.5448 53.9027 54.9904 57.3596 59.1267 65.3543 65.7100 66.8962 67.6140 68.3375 68.7580 69.1027 69.2432 69.9636 72.3309 72.9740 74.1090 74.1523 74.6174 76.3588 79.4940 82.0284 88.3452 89.1471 89.8428 270.1932 687.2747 688.3902 691.9223 693.8359 695.1157 697.8176 890.5307 891.8862 899.9758 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 0.737860 -0.404024 -0.381235 -0.355638 -0.809129 0.520953 0.494728 0.441976 0.450261 0.463653 -0.882041 0.472220 -0.875631 0.474822 0.442418 0.448160 -0.865505 0.444303 -0.840092 0.469081 -0.874617 0.427477 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 4.2621 9.4040 9.3812 9.3556 8.8091 0.4790 0.5053 0.5580 0.5497 0.5363 8.8820 0.5278 8.8756 0.5252 0.5576 0.5518 8.8655 0.5557 8.8401 0.5309 8.8746 0.5725 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 0.7379 -0.4040 -0.3812 -0.3556 -0.8091 0.5210 0.4947 0.4420 0.4503 0.4637 -0.8820 0.4722 -0.8756 0.4748 0.4424 0.4482 -0.8655 0.4443 -0.8401 0.4691 -0.8746 0.4275 3.6087 1.0043 1.0333 1.0584 1.8246 0.7479 0.7796 0.7883 0.7999 0.8088 1.6924 0.8008 1.6913 0.8007 0.7875 0.7841 1.6830 0.8118 1.7204 0.7881 1.6630 0.7987 3.6087 1.0043 1.0333 1.0584 1.8246 0.7479 0.7796 0.7883 0.7999 0.8088 1.6924 0.8008 1.6913 0.8007 0.7875 0.7841 1.6830 0.8118 1.7204 0.7881 1.6630 0.7987 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9052 0.9276 1.0160 0.6830 0.4881 0.5996 0.2540 0.1718 0.7850 0.7464 0.1609 0.6471 0.6230 0.7840 0.1747 0.6098 0.7771 0.1880 0.7361 0.7162 0.7971 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008580620 -781.622403756314 -15.87567 14.16990 -1.70577 -5.45253 5.09819 -0.35434 -3.76090 2.85346 -0.90745 1.96435 4.99298 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:1.3239,.3854,.1916;.3378,1.0393,.9404;1.9794,1.3147,-.6041;2.1599,-.3475,.9849;.6455,-.606,-.7615;.4554,-1.5526,-.3535;-.1525,-.2421,-1.23;-.445,3.3348,-.6686;-1.6789,.5251,1.2882;-2.2732,-1.5354,1.3845;-1.4576,.6334,-1.7817;-1.0901,1.5552,-1.7417;.2087,-2.8169,.2697;-.6429,-2.7685,.7891;-1.7517,.4888,-2.6837;.9142,-2.9563,.9077;-2.4731,.1013,.9451;-2.4127,.2402,-.0093;-.2178,2.9609,-1.5246;.6826,2.6277,-1.4014;-2.0177,-2.4698,1.5679;-2.7808,-3.0119,1.3631; 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 684.2896949324 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 2.040e-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 0.009 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:1.3239,.3854,.1916;.3378,1.0393,.9404;1.9794,1.3147,-.6041;2.1599,-.3475,.9849;.6455,-.606,-.7615;.4554,-1.5526,-.3535;-.1525,-.2421,-1.23;-.445,3.3348,-.6686;-1.6789,.5251,1.2882;-2.2732,-1.5354,1.3845;-1.4576,.6334,-1.7817;-1.0901,1.5552,-1.7417;.2087,-2.8169,.2697;-.6429,-2.7685,.7891;-1.7517,.4888,-2.6837;.9142,-2.9563,.9077;-2.4731,.1013,.9451;-2.4127,.2402,-.0093;-.2178,2.9609,-1.5246;.6826,2.6277,-1.4014;-2.0177,-2.4698,1.5679;-2.7808,-3.0119,1.3631; -781.69271667 684.28969493 -1465.98241160 -2447.19696302 981.21455141 -1558.68972814 776.99701147 2.00604340 45.999933028869 45.999933028869 91.999866057739 -49.230378779461 -4.186958136194 -53.417336915655 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6848 -681.6086 -681.3762 -531.5081 -531.4291 -531.2060 -530.9110 -530.6408 -530.5625 -192.2615 -35.6274 -34.3335 -34.3043 -31.8658 -31.4492 -31.0136 -30.9460 -30.6504 -30.2775 -17.9750 -17.6937 -17.2900 -16.9264 -16.8860 -16.6223 -16.4195 -15.8934 -15.2567 -14.9948 -14.1705 -13.6632 -13.3756 -12.8363 -12.6922 -12.5793 -12.4529 -12.2263 -11.8824 -11.7874 -11.4405 -11.3894 -11.2240 -10.9220 -10.6649 -10.5414 -10.3295 2.2434 3.1900 3.6420 4.0590 4.6474 5.5263 6.3042 6.5763 7.4011 7.7606 8.1611 8.3409 8.6512 9.0699 9.4921 10.5749 11.0778 12.9669 14.2899 15.0807 21.1237 22.3926 22.5779 22.7214 23.3109 23.6335 23.8979 24.3494 24.7214 25.0248 25.7973 26.2286 26.4966 27.0530 27.4223 27.6153 28.0022 28.6810 29.4566 30.0991 30.2640 30.7210 30.9278 31.3072 31.5626 31.8859 32.5043 32.5263 33.1305 33.2062 33.3885 33.5196 33.9506 34.4796 35.1262 35.1889 35.3379 35.7942 35.9958 36.8224 37.3008 37.6078 37.7482 39.6644 40.3963 41.0914 41.5707 45.2313 45.5257 45.8542 46.7695 46.9120 47.2497 47.4168 47.7723 47.8372 47.8475 47.9969 48.2130 48.3079 48.3680 48.4394 48.5714 48.7382 48.9413 49.0386 49.3385 49.5271 50.5390 51.6453 52.3619 52.4861 52.9103 53.5513 53.9065 54.9867 57.3570 59.1324 65.3679 65.7205 66.8999 67.6104 68.3363 68.7623 69.0862 69.2479 69.9651 72.3394 72.9943 74.1027 74.1635 74.6275 76.3512 79.4962 82.0278 88.3507 89.1420 89.8411 270.2002 687.2863 688.3913 691.9248 693.8392 695.1092 697.8217 890.5313 891.8792 899.9708 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 0.737910 -0.403526 -0.381395 -0.355920 -0.809364 0.520974 0.494670 0.442027 0.450310 0.463653 -0.881942 0.472390 -0.875558 0.474889 0.442381 0.448136 -0.865690 0.444366 -0.840448 0.469233 -0.874641 0.427547 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 4.2621 9.4035 9.3814 9.3559 8.8094 0.4790 0.5053 0.5580 0.5497 0.5363 8.8819 0.5276 8.8756 0.5251 0.5576 0.5519 8.8657 0.5556 8.8404 0.5308 8.8746 0.5725 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 0.7379 -0.4035 -0.3814 -0.3559 -0.8094 0.5210 0.4947 0.4420 0.4503 0.4637 -0.8819 0.4724 -0.8756 0.4749 0.4424 0.4481 -0.8657 0.4444 -0.8404 0.4692 -0.8746 0.4275 3.6086 1.0050 1.0333 1.0580 1.8242 0.7479 0.7797 0.7882 0.7999 0.8089 1.6926 0.8006 1.6915 0.8006 0.7875 0.7842 1.6828 0.8117 1.7199 0.7881 1.6630 0.7986 3.6086 1.0050 1.0333 1.0580 1.8242 0.7479 0.7797 0.7882 0.7999 0.8089 1.6926 0.8006 1.6915 0.8006 0.7875 0.7842 1.6828 0.8117 1.7199 0.7881 1.6630 0.7986 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9059 0.9268 1.0155 0.6833 0.4881 0.5988 0.2541 0.1726 0.7851 0.7462 0.1606 0.6474 0.6228 0.7840 0.1748 0.6100 0.7771 0.1877 0.7363 0.7155 0.7971 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008580207 -781.622411354226 -15.85066 14.15237 -1.69829 -5.44342 5.09561 -0.34781 -3.78601 2.87447 -0.91155 1.95859 4.97834 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:1.3209,.385,.1959;.3356,1.0405,.9438;1.9804,1.3142,-.5978;2.1541,-.3517,.9892;.6416,-.6029,-.7598;.4542,-1.5512,-.355;-.1574,-.2376,-1.2266;-.4413,3.3445,-.6849;-1.6779,.524,1.2926;-2.272,-1.5387,1.383;-1.4597,.6355,-1.7804;-1.092,1.5573,-1.7418;.2111,-2.8175,.2668;-.6404,-2.7705,.7862;-1.7526,.4888,-2.6822;.9178,-2.9543,.9049;-2.4737,.101,.9518;-2.417,.2421,-.0024;-.2113,2.9577,-1.5348;.6865,2.621,-1.4022;-2.0157,-2.4725,1.5665;-2.7775,-3.0152,1.3592; 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 684.2382220044 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 2.041e-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:1.3209,.385,.1959;.3356,1.0405,.9438;1.9804,1.3142,-.5978;2.1541,-.3517,.9892;.6416,-.6029,-.7598;.4542,-1.5512,-.355;-.1574,-.2376,-1.2266;-.4413,3.3445,-.6849;-1.6779,.524,1.2926;-2.272,-1.5387,1.383;-1.4597,.6355,-1.7804;-1.092,1.5573,-1.7418;.2111,-2.8175,.2668;-.6404,-2.7705,.7862;-1.7526,.4888,-2.6822;.9178,-2.9543,.9049;-2.4737,.101,.9518;-2.417,.2421,-.0024;-.2113,2.9577,-1.5348;.6865,2.621,-1.4022;-2.0157,-2.4725,1.5665;-2.7775,-3.0152,1.3592; -781.69271596 684.23822200 -1465.93093796 -2447.09457353 981.16363557 -1558.68700155 776.99428559 2.00604693 45.999932800389 45.999932800389 91.999865600778 -49.230029318783 -4.186923738918 -53.416953057701 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 -681.6869 -681.6085 -681.3781 -531.5061 -531.4266 -531.2093 -530.9105 -530.6426 -530.5638 -192.2641 -35.6258 -34.3313 -34.3054 -31.8641 -31.4489 -31.0125 -30.9447 -30.6494 -30.2789 -17.9776 -17.6925 -17.2927 -16.9229 -16.8864 -16.6208 -16.4202 -15.8909 -15.2556 -14.9940 -14.1713 -13.6591 -13.3752 -12.8355 -12.6921 -12.5804 -12.4520 -12.2275 -11.8829 -11.7894 -11.4405 -11.3890 -11.2242 -10.9235 -10.6626 -10.5401 -10.3321 2.2442 3.1879 3.6387 4.0584 4.6450 5.5291 6.3003 6.5747 7.3991 7.7613 8.1600 8.3386 8.6578 9.0743 9.4953 10.5771 11.0832 12.9636 14.2853 15.0715 21.1150 22.3896 22.5738 22.7268 23.3143 23.6363 23.9002 24.3522 24.7180 25.0200 25.7969 26.2216 26.4972 27.0548 27.4048 27.6130 27.9981 28.6783 29.4538 30.1080 30.2653 30.7254 30.9327 31.3035 31.5614 31.8875 32.5055 32.5232 33.1258 33.2060 33.3833 33.5206 33.9614 34.4738 35.1288 35.1910 35.3326 35.7626 36.0004 36.8224 37.2955 37.6059 37.7443 39.6699 40.4028 41.0857 41.5780 45.2289 45.5084 45.8431 46.7778 46.9152 47.2500 47.4198 47.7748 47.8364 47.8516 47.9967 48.2126 48.3076 48.3689 48.4388 48.5849 48.7365 48.9449 49.0297 49.3437 49.5324 50.5390 51.6432 52.3538 52.4916 52.8972 53.5470 53.9112 54.9766 57.3465 59.1356 65.3854 65.7082 66.8909 67.5977 68.3252 68.7543 69.0932 69.2493 69.9622 72.3386 72.9778 74.1117 74.1827 74.6514 76.3402 79.4890 82.0265 88.3471 89.1339 89.8282 270.1933 687.3050 688.3806 691.9265 693.8375 695.1114 697.8319 890.5251 891.8668 899.9586 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 0.738549 -0.403213 -0.381796 -0.356390 -0.809645 0.520907 0.494804 0.441871 0.450543 0.463478 -0.881925 0.472436 -0.875435 0.474780 0.442401 0.448192 -0.865378 0.444051 -0.840750 0.469499 -0.874447 0.427468 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 4.2615 9.4032 9.3818 9.3564 8.8096 0.4791 0.5052 0.5581 0.5495 0.5365 8.8819 0.5276 8.8754 0.5252 0.5576 0.5518 8.8654 0.5559 8.8408 0.5305 8.8744 0.5725 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 0.7385 -0.4032 -0.3818 -0.3564 -0.8096 0.5209 0.4948 0.4419 0.4505 0.4635 -0.8819 0.4724 -0.8754 0.4748 0.4424 0.4482 -0.8654 0.4441 -0.8408 0.4695 -0.8744 0.4275 3.6078 1.0055 1.0329 1.0575 1.8239 0.7480 0.7796 0.7882 0.7998 0.8091 1.6925 0.8005 1.6918 0.8008 0.7875 0.7842 1.6831 0.8118 1.7195 0.7880 1.6631 0.7987 3.6078 1.0055 1.0329 1.0575 1.8239 0.7480 0.7796 0.7882 0.7998 0.8091 1.6925 0.8005 1.6918 0.8008 0.7875 0.7842 1.6831 0.8118 1.7195 0.7880 1.6631 0.7987 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9064 0.9257 1.0148 0.6838 0.4882 0.5978 0.2541 0.1735 0.7854 0.7458 0.1606 0.6477 0.6227 0.7840 0.1749 0.6103 0.7770 0.1875 0.7371 0.7147 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008578236 -781.622412778206 -15.83204 14.13094 -1.70110 -5.43127 5.09267 -0.33861 -3.82484 2.90665 -0.91820 1.96252 4.98833 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:1.3162,.3844,.2027;.3324,1.0453,.9475;1.985,1.3117,-.5869;2.1431,-.3585,.9979;.6347,-.5975,-.7572;.4491,-1.5478,-.3568;-.1648,-.2296,-1.2222;-.4343,3.3606,-.7128;-1.6792,.5223,1.3003;-2.2687,-1.5438,1.387;-1.4641,.64,-1.7772;-1.0915,1.5603,-1.7453;.216,-2.8183,.2613;-.6349,-2.7739,.7817;-1.7563,.4874,-2.6783;.9244,-2.9504,.8986;-2.4758,.0977,.9632;-2.426,.2447,.0096;-.1996,2.9536,-1.5518;.6935,2.6105,-1.4026;-2.0118,-2.479,1.5628;-2.7736,-3.0198,1.3504; 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 684.0770210376 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 2.043e-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 0.021 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:1.3162,.3844,.2027;.3324,1.0453,.9475;1.985,1.3117,-.5869;2.1431,-.3585,.9979;.6347,-.5975,-.7572;.4491,-1.5478,-.3568;-.1648,-.2296,-1.2222;-.4343,3.3606,-.7128;-1.6792,.5223,1.3003;-2.2687,-1.5438,1.387;-1.4641,.64,-1.7772;-1.0915,1.5603,-1.7453;.216,-2.8183,.2613;-.6349,-2.7739,.7817;-1.7563,.4874,-2.6783;.9244,-2.9504,.8986;-2.4758,.0977,.9632;-2.426,.2447,.0096;-.1996,2.9536,-1.5518;.6935,2.6105,-1.4026;-2.0118,-2.479,1.5628;-2.7736,-3.0198,1.3504; -781.69264666 684.07702104 -1465.76966769 -2446.77393049 981.00426280 -1558.68399191 776.99134526 2.00605065 45.999932736545 45.999932736545 91.999865473089 -49.229648223566 -4.186853405710 -53.416501629276 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6870 -681.6048 -681.3807 -531.5043 -531.4278 -531.2154 -530.9068 -530.6486 -530.5617 -192.2667 -35.6216 -34.3244 -34.3054 -31.8644 -31.4502 -31.0134 -30.9434 -30.6514 -30.2787 -17.9816 -17.6903 -17.2938 -16.9181 -16.8903 -16.6191 -16.4175 -15.8877 -15.2519 -14.9915 -14.1719 -13.6546 -13.3748 -12.8336 -12.6937 -12.5822 -12.4526 -12.2256 -11.8811 -11.7921 -11.4389 -11.3883 -11.2234 -10.9294 -10.6606 -10.5417 -10.3308 2.2437 3.1867 3.6336 4.0625 4.6362 5.5309 6.2903 6.5702 7.3981 7.7615 8.1566 8.3336 8.6644 9.0846 9.4992 10.5812 11.0920 12.9599 14.2815 15.0633 21.1049 22.3923 22.5662 22.7371 23.3196 23.6370 23.9086 24.3517 24.7170 25.0132 25.7984 26.2133 26.5015 27.0548 27.3809 27.6053 27.9894 28.6839 29.4494 30.1154 30.2717 30.7295 30.9377 31.3011 31.5548 31.8863 32.4995 32.5242 33.1197 33.2051 33.3782 33.5233 33.9700 34.4678 35.1298 35.1917 35.3237 35.7236 36.0033 36.8261 37.2919 37.6043 37.7419 39.6674 40.4043 41.0671 41.5833 45.2183 45.4935 45.8372 46.7866 46.9182 47.2497 47.4265 47.7763 47.8335 47.8535 47.9945 48.2141 48.3078 48.3731 48.4342 48.6074 48.7388 48.9445 49.0260 49.3481 49.5431 50.5342 51.6421 52.3366 52.4925 52.8755 53.5341 53.9204 54.9634 57.3348 59.1433 65.4118 65.6823 66.8696 67.5810 68.3225 68.7432 69.0856 69.2605 69.9619 72.3412 72.9501 74.1244 74.2092 74.6787 76.3286 79.4728 82.0312 88.3399 89.1313 89.8032 270.1773 687.3303 688.3595 691.9266 693.8347 695.1075 697.8534 890.5187 891.8529 899.9403 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 0.739438 -0.402975 -0.382302 -0.356982 -0.810020 0.520688 0.494846 0.441727 0.450788 0.463457 -0.881832 0.472487 -0.875174 0.474718 0.442320 0.448291 -0.864891 0.443771 -0.841184 0.469843 -0.874405 0.427391 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 4.2606 9.4030 9.3823 9.3570 8.8100 0.4793 0.5052 0.5583 0.5492 0.5365 8.8818 0.5275 8.8752 0.5253 0.5577 0.5517 8.8649 0.5562 8.8412 0.5302 8.8744 0.5726 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 0.7394 -0.4030 -0.3823 -0.3570 -0.8100 0.5207 0.4948 0.4417 0.4508 0.4635 -0.8818 0.4725 -0.8752 0.4747 0.4423 0.4483 -0.8649 0.4438 -0.8412 0.4698 -0.8744 0.4274 3.6067 1.0059 1.0323 1.0569 1.8232 0.7483 0.7797 0.7881 0.7996 0.8091 1.6925 0.8005 1.6923 0.8008 0.7875 0.7843 1.6836 0.8116 1.7188 0.7880 1.6631 0.7987 3.6067 1.0059 1.0323 1.0569 1.8232 0.7483 0.7797 0.7881 0.7996 0.8091 1.6925 0.8005 1.6923 0.8008 0.7875 0.7843 1.6836 0.8116 1.7188 0.7880 1.6631 0.7987 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9071 0.9243 1.0138 0.6844 0.4882 0.5963 0.2545 0.1750 0.7857 0.7456 0.1602 0.6480 0.6226 0.7841 0.1750 0.6108 0.7767 0.1870 0.7384 0.7136 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008572520 -781.622402696644 -15.80765 14.09810 -1.70955 -5.41003 5.09051 -0.31952 -3.88743 2.96050 -0.92693 1.97075 5.00924 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:1.3179,.385,.2012;.3338,1.0459,.9461;1.9853,1.3112,-.5899;2.1459,-.3559,.9965;.6365,-.5984,-.7574;.4522,-1.5488,-.3565;-.1637,-.2323,-1.2219;-.4348,3.3579,-.7086;-1.681,.5223,1.2997;-2.2702,-1.5437,1.3857;-1.4634,.6397,-1.7777;-1.0906,1.5598,-1.7455;.2143,-2.8176,.2622;-.6363,-2.7726,.783;-1.7576,.4883,-2.6785;.9223,-2.9513,.8991;-2.4769,.0969,.9617;-2.4251,.2426,.0081;-.2009,2.9547,-1.5488;.6932,2.6146,-1.4026;-2.013,-2.4784,1.5637;-2.7745,-3.02,1.3522; 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 684.0340824193 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 2.042e-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 0.010 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:1.3179,.385,.2012;.3338,1.0459,.9461;1.9853,1.3112,-.5899;2.1459,-.3559,.9965;.6365,-.5984,-.7574;.4522,-1.5488,-.3565;-.1637,-.2323,-1.2219;-.4348,3.3579,-.7086;-1.681,.5223,1.2997;-2.2702,-1.5437,1.3857;-1.4634,.6397,-1.7777;-1.0906,1.5598,-1.7455;.2143,-2.8176,.2622;-.6363,-2.7726,.783;-1.7576,.4883,-2.6785;.9223,-2.9513,.8991;-2.4769,.0969,.9617;-2.4251,.2426,.0081;-.2009,2.9547,-1.5488;.6932,2.6146,-1.4026;-2.013,-2.4784,1.5637;-2.7745,-3.02,1.3522; -781.69260531 684.03408242 -1465.72668773 -2446.68855045 980.96186273 -1558.68780551 776.99520020 2.00604560 45.999932448201 45.999932448201 91.999864896403 -49.230199606067 -4.186879246280 -53.417078852347 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 -681.6830 -681.6009 -681.3794 -531.5031 -531.4236 -531.2064 -530.9069 -530.6506 -530.5631 -192.2624 -35.6202 -34.3230 -34.3038 -31.8629 -31.4503 -31.0158 -30.9459 -30.6547 -30.2804 -17.9792 -17.6895 -17.2899 -16.9209 -16.8926 -16.6192 -16.4188 -15.8881 -15.2507 -14.9905 -14.1695 -13.6575 -13.3734 -12.8317 -12.6936 -12.5809 -12.4517 -12.2250 -11.8799 -11.7923 -11.4366 -11.3865 -11.2214 -10.9270 -10.6600 -10.5428 -10.3336 2.2456 3.1880 3.6395 4.0622 4.6343 5.5360 6.2898 6.5700 7.4001 7.7638 8.1581 8.3372 8.6636 9.0816 9.4993 10.5842 11.0896 12.9671 14.2886 15.0724 21.1068 22.3961 22.5670 22.7327 23.3183 23.6372 23.9072 24.3550 24.7201 25.0198 25.8001 26.2266 26.5024 27.0581 27.3840 27.6044 27.9916 28.6820 29.4503 30.1122 30.2718 30.7260 30.9384 31.3034 31.5570 31.8861 32.4998 32.5221 33.1219 33.2089 33.3801 33.5222 33.9655 34.4695 35.1283 35.1891 35.3263 35.7365 36.0071 36.8295 37.2978 37.6048 37.7475 39.6598 40.4015 41.0636 41.5801 45.2245 45.5057 45.8384 46.7845 46.9177 47.2499 47.4293 47.7743 47.8339 47.8518 47.9933 48.2138 48.3049 48.3722 48.4352 48.6026 48.7321 48.9427 49.0314 49.3523 49.5450 50.5384 51.6397 52.3397 52.4946 52.8818 53.5403 53.9159 54.9668 57.3419 59.1421 65.4233 65.6794 66.8756 67.5881 68.3370 68.7494 69.0900 69.2634 69.9710 72.3625 72.9472 74.1272 74.2044 74.6760 76.3362 79.4948 82.0329 88.3464 89.1387 89.8130 270.1854 687.3262 688.3608 691.9268 693.8338 695.1143 697.8466 890.5227 891.8615 899.9500 -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 0.739010 -0.403217 -0.381961 -0.356715 -0.810015 0.520817 0.494820 0.441734 0.450716 0.463474 -0.881870 0.472515 -0.875284 0.474738 0.442243 0.448246 -0.864747 0.443823 -0.841018 0.469713 -0.874418 0.427394 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 4.2610 9.4032 9.3820 9.3567 8.8100 0.4792 0.5052 0.5583 0.5493 0.5365 8.8819 0.5275 8.8753 0.5253 0.5578 0.5518 8.8647 0.5562 8.8410 0.5303 8.8744 0.5726 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 0.7390 -0.4032 -0.3820 -0.3567 -0.8100 0.5208 0.4948 0.4417 0.4507 0.4635 -0.8819 0.4725 -0.8753 0.4747 0.4422 0.4482 -0.8647 0.4438 -0.8410 0.4697 -0.8744 0.4274 3.6072 1.0055 1.0326 1.0572 1.8232 0.7482 0.7797 0.7881 0.7996 0.8090 1.6923 0.8004 1.6921 0.8008 0.7876 0.7843 1.6837 0.8116 1.7189 0.7880 1.6631 0.7987 3.6072 1.0055 1.0326 1.0572 1.8232 0.7482 0.7797 0.7881 0.7996 0.8090 1.6923 0.8004 1.6921 0.8008 0.7876 0.7843 1.6837 0.8116 1.7189 0.7880 1.6631 0.7987 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9069 0.9252 1.0142 0.6840 0.4881 0.5969 0.2544 0.1744 0.7857 0.7459 0.1604 0.6478 0.6228 0.7842 0.1747 0.6106 0.7768 0.1872 0.7382 0.7141 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 13 20 16 17 18 19 20 21 -0.008570358 -781.622407622061 -15.81942 14.11028 -1.70914 -5.41914 5.09458 -0.32456 -3.87306 2.94858 -0.92448 1.97007 5.00751 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:1.3179,.385,.2012;.3338,1.0459,.9461;1.9853,1.3112,-.5899;2.1459,-.3559,.9965;.6365,-.5984,-.7574;.4522,-1.5488,-.3565;-.1637,-.2323,-1.2219;-.4348,3.3579,-.7086;-1.681,.5223,1.2997;-2.2702,-1.5437,1.3857;-1.4634,.6397,-1.7777;-1.0906,1.5598,-1.7455;.2143,-2.8176,.2622;-.6363,-2.7726,.783;-1.7576,.4883,-2.6785;.9223,-2.9513,.8991;-2.4769,.0969,.9617;-2.4251,.2426,.0081;-.2009,2.9547,-1.5488;.6932,2.6146,-1.4026;-2.013,-2.4784,1.5637;-2.7745,-3.02,1.3522; 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 684.0340824193 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 2.042e-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 0.017 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:1.3179,.385,.2012;.3338,1.0459,.9461;1.9853,1.3112,-.5899;2.1459,-.3559,.9965;.6365,-.5984,-.7574;.4522,-1.5488,-.3565;-.1637,-.2323,-1.2219;-.4348,3.3579,-.7086;-1.681,.5223,1.2997;-2.2702,-1.5437,1.3857;-1.4634,.6397,-1.7777;-1.0906,1.5598,-1.7455;.2143,-2.8176,.2622;-.6363,-2.7726,.783;-1.7576,.4883,-2.6785;.9223,-2.9513,.8991;-2.4769,.0969,.9617;-2.4251,.2426,.0081;-.2009,2.9547,-1.5488;.6932,2.6146,-1.4026;-2.013,-2.4784,1.5637;-2.7745,-3.02,1.3522; -781.69261620 684.03408242 -1465.72669862 -2446.68906934 980.96237072 -1558.68848454 776.99586834 2.00604475 45.999932448690 45.999932448690 91.999864897380 -49.230219389747 -4.186880001925 -53.417099391672 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 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270.1854 687.3241 688.3605 691.9251 693.8331 695.1142 697.8464 890.5232 891.8612 899.9502 -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 0.739010 -0.403207 -0.381961 -0.356721 -0.810015 0.520820 0.494821 0.441766 0.450719 0.463471 -0.881856 0.472521 -0.875308 0.474746 0.442237 0.448255 -0.864759 0.443828 -0.841093 0.469741 -0.874406 0.427390 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 4.2610 9.4032 9.3820 9.3567 8.8100 0.4792 0.5052 0.5582 0.5493 0.5365 8.8819 0.5275 8.8753 0.5253 0.5578 0.5517 8.8648 0.5562 8.8411 0.5303 8.8744 0.5726 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 0.7390 -0.4032 -0.3820 -0.3567 -0.8100 0.5208 0.4948 0.4418 0.4507 0.4635 -0.8819 0.4725 -0.8753 0.4747 0.4422 0.4483 -0.8648 0.4438 -0.8411 0.4697 -0.8744 0.4274 3.6072 1.0055 1.0326 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