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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1099,-.5791,-.1794;-1.1042,-1.1414,.16;-.0719,.7064,-.733;.9335,-.4828,.9338;.7506,-1.3965,-1.2552;-1.3985,1.4813,-.1286;1.7779,-1.0537,-1.6891;3.3554,.4268,.6889;-1.1082,1.7805,3.4009;-3.6242,-.8662,-.1114;2.8683,-.6778,-2.082;2.812,-.0792,-2.836;-2.1739,1.6993,.4486;-1.8785,1.5124,1.4159;3.3614,-.21,-1.3356;-2.9418,1.0523,.192;-1.3879,1.1118,2.7698;-.713,.4244,2.7596;3.9358,.5023,-.0749;4.8259,.2984,.2267;-3.9264,.0415,-.2059;-4.8468,.0778,.0682;.7084,-2.3504,-1.1183; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.8132892137 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 1.862e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.063 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1099,-.5791,-.1794;-1.1042,-1.1414,.16;-.0719,.7064,-.733;.9335,-.4828,.9338;.7506,-1.3965,-1.2552;-1.3985,1.4813,-.1286;1.7779,-1.0537,-1.6891;3.3554,.4268,.6889;-1.1082,1.7805,3.4009;-3.6242,-.8662,-.1114;2.8683,-.6778,-2.082;2.812,-.0792,-2.836;-2.1739,1.6993,.4486;-1.8785,1.5124,1.4159;3.3614,-.21,-1.3356;-2.9418,1.0523,.192;-1.3879,1.1118,2.7698;-.713,.4244,2.7596;3.9358,.5023,-.0749;4.8259,.2984,.2267;-3.9264,.0415,-.2059;-4.8468,.0778,.0682;.7084,-2.3504,-1.1183; -782.04752788 677.81328921 -1459.86081709 -2420.90413893 961.04332183 -1559.38371498 777.33618710 2.00606088 45.999988033091 45.999988033091 91.999976066182 -49.268554767770 -4.187522594976 -53.456077362746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.7021 -685.2737 -685.2592 -536.0126 -535.1855 -535.1753 -535.1438 -535.1033 -534.7407 -196.0404 -39.4923 -38.2489 -38.0069 -36.4934 -35.7483 -35.1536 -34.9774 -34.8762 -34.5178 -21.9679 -21.8729 -21.6667 -21.3181 -21.1672 -20.9647 -20.9324 -20.5357 -19.8208 -19.0333 -18.8836 -18.0519 -17.5992 -16.7730 -16.6984 -16.6407 -16.5478 -16.1728 -15.9731 -15.8916 -15.6502 -15.2280 -15.1035 -14.9318 -14.8653 -14.6266 -14.4996 -1.0734 -0.7158 -0.3867 0.1210 0.6390 1.5429 1.6781 1.8084 1.9946 3.9222 4.2529 4.5129 4.8329 5.3813 5.6832 5.9270 6.9039 8.1142 9.1172 9.8044 11.3031 16.8090 17.7285 17.7806 18.3322 18.6458 19.1190 19.6648 20.2566 20.7123 21.0562 21.4566 21.8058 21.9898 22.3980 22.5680 22.9078 23.0276 23.8304 24.3839 25.0881 25.7118 26.3418 26.5537 27.1679 27.1965 27.7613 27.8395 28.2167 28.3790 28.8245 28.9772 29.3745 29.8361 30.2157 30.7460 31.2165 31.3670 31.5592 31.9604 32.8145 33.0711 33.2464 34.0272 34.3460 35.1005 36.2487 37.5541 38.1929 41.4437 42.0643 42.1293 42.5196 42.8665 43.0730 43.4560 43.4688 43.7657 43.8477 43.8903 43.9763 44.2167 44.2908 44.6397 44.8596 45.1515 45.3018 45.5103 45.7034 45.8363 46.1871 47.0109 47.8589 48.4576 48.7655 48.8747 51.1542 52.9940 57.2528 61.0048 61.1946 61.2731 61.4689 62.5315 64.4249 65.0267 66.2918 67.3265 68.3537 68.4748 68.8799 69.2115 72.2344 73.4894 74.6169 77.3363 78.8905 84.5373 85.2899 85.4001 267.0563 683.2421 683.8378 686.7957 689.7215 692.8137 693.6610 886.4335 887.6080 895.8731 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.737286 -0.380802 -0.399069 -0.381035 -0.756999 0.520884 0.541487 0.463516 0.470537 0.474783 -0.859835 0.476627 -0.853820 0.512453 0.501544 0.518071 -0.832200 0.479060 -0.828924 0.464361 -0.828918 0.472908 0.488087 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2627 9.3808 9.3991 9.3810 8.7570 0.4791 0.4585 0.5365 0.5295 0.5252 8.8598 0.5234 8.8538 0.4875 0.4985 0.4819 8.8322 0.5209 8.8289 0.5356 8.8289 0.5271 0.5119 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 1.0000 0.7373 -0.3808 -0.3991 -0.3810 -0.7570 0.5209 0.5415 0.4635 0.4705 0.4748 -0.8598 0.4766 -0.8538 0.5125 0.5015 0.5181 -0.8322 0.4791 -0.8289 0.4644 -0.8289 0.4729 0.4881 3.6045 1.0252 1.0157 1.0284 1.8864 0.7511 0.7089 0.7750 0.7633 0.7644 1.7257 0.7588 1.7642 0.7616 0.7719 0.7550 1.7396 0.7608 1.7312 0.7682 1.7440 0.7614 0.7457 3.6045 1.0252 1.0157 1.0284 1.8864 0.7511 0.7089 0.7750 0.7633 0.7644 1.7257 0.7588 1.7642 0.7616 0.7719 0.7550 1.7396 0.7608 1.7312 0.7682 1.7440 0.7614 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9676 0.8383 0.9629 0.7487 0.1328 0.3612 0.7344 0.6147 0.3389 0.7556 0.7607 0.7478 0.7548 0.5769 0.5451 0.5309 0.2124 0.1911 0.2201 0.7410 0.7665 0.7580 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007939494 -781.983441450093 0.55231 -0.34524 0.20707 3.68140 -3.60842 0.07298 1.23031 -0.32769 0.90262 0.92894 2.36117 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1107,-.5776,-.1767;-1.1029,-1.1404,.1618;-.0698,.7082,-.731;.9341,-.4817,.9372;.7518,-1.3958,-1.2535;-1.401,1.4829,-.1296;1.7794,-1.0544,-1.6884;3.3575,.4277,.6893;-1.1108,1.7842,3.4014;-3.629,-.8697,-.1266;2.8689,-.6768,-2.084;2.8122,-.0821,-2.8406;-2.175,1.6978,.45;-1.874,1.5144,1.4158;3.3621,-.208,-1.339;-2.9411,1.0469,.1997;-1.3884,1.1121,2.7723;-.7111,.427,2.7647;3.9373,.5005,-.075;4.8268,.2949,.2254;-3.9291,.0412,-.2076;-4.8495,.0767,.0679;.7048,-2.3498,-1.1187; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.5942530511 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 1.867e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.208 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1107,-.5776,-.1767;-1.1029,-1.1404,.1618;-.0698,.7082,-.731;.9341,-.4817,.9372;.7518,-1.3958,-1.2535;-1.401,1.4829,-.1296;1.7794,-1.0544,-1.6884;3.3575,.4277,.6893;-1.1108,1.7842,3.4014;-3.629,-.8697,-.1266;2.8689,-.6768,-2.084;2.8122,-.0821,-2.8406;-2.175,1.6978,.45;-1.874,1.5144,1.4158;3.3621,-.208,-1.339;-2.9411,1.0469,.1997;-1.3884,1.1121,2.7723;-.7111,.427,2.7647;3.9373,.5005,-.075;4.8268,.2949,.2254;-3.9291,.0412,-.2076;-4.8495,.0767,.0679;.7048,-2.3498,-1.1187; -782.04750163 677.59425305 -1459.64175468 -2420.47823433 960.83647965 -1559.37873374 777.33123211 2.00606726 45.999988940671 45.999988940671 91.999977881343 -49.267925713645 -4.187380209020 -53.455305922665 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6961 -685.2777 -685.2605 -536.0304 -535.2167 -535.1678 -535.1046 -535.0953 -534.7248 -196.0397 -39.4859 -38.2457 -38.0055 -36.5056 -35.7450 -35.1423 -34.9673 -34.8625 -34.5131 -21.9659 -21.8747 -21.6618 -21.3161 -21.1797 -20.9558 -20.9207 -20.5330 -19.8119 -19.0265 -18.8809 -18.0460 -17.5926 -16.7664 -16.6949 -16.6349 -16.5426 -16.1769 -15.9683 -15.8888 -15.6506 -15.2264 -15.0975 -14.9277 -14.8601 -14.6200 -14.4913 -1.0720 -0.7119 -0.3924 0.1282 0.6431 1.5444 1.6716 1.8032 2.0021 3.9165 4.2553 4.5139 4.8337 5.3620 5.6767 5.9181 6.9018 8.1004 9.1150 9.8143 11.3023 16.8132 17.7278 17.7813 18.3563 18.6603 19.1274 19.6665 20.2573 20.7265 21.0516 21.4571 21.7926 21.9831 22.4052 22.5720 22.9053 23.0336 23.8178 24.3882 25.0851 25.7221 26.3516 26.5609 27.1642 27.2149 27.7659 27.8381 28.2229 28.3828 28.8183 28.9839 29.3697 29.8393 30.2078 30.7478 31.2068 31.3671 31.5484 31.9589 32.8171 33.0431 33.2443 34.0208 34.3385 35.0989 36.2450 37.5535 38.1923 41.4439 42.0534 42.1221 42.5141 42.8614 43.0741 43.4562 43.4676 43.7729 43.8455 43.8965 43.9884 44.2184 44.2950 44.6363 44.8721 45.1564 45.2975 45.5211 45.7028 45.8334 46.1886 47.0157 47.8663 48.4526 48.7735 48.8685 51.1588 52.9933 57.2137 60.9985 61.1859 61.2891 61.4623 62.5390 64.4377 65.0393 66.2726 67.2949 68.3314 68.4764 68.8870 69.2066 72.2105 73.4384 74.5906 77.3152 78.8609 84.5350 85.2977 85.3881 267.0403 683.2268 683.8364 686.8069 689.7168 692.8082 693.6440 886.4196 887.6092 895.8709 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.737984 -0.380336 -0.399421 -0.381235 -0.757516 0.520830 0.541529 0.463507 0.470319 0.474745 -0.860335 0.476807 -0.853383 0.512361 0.501798 0.518027 -0.831790 0.478965 -0.829043 0.464257 -0.828808 0.472892 0.487845 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2620 9.3803 9.3994 9.3812 8.7575 0.4792 0.4585 0.5365 0.5297 0.5253 8.8603 0.5232 8.8534 0.4876 0.4982 0.4820 8.8318 0.5210 8.8290 0.5357 8.8288 0.5271 0.5122 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 1.0000 0.7380 -0.3803 -0.3994 -0.3812 -0.7575 0.5208 0.5415 0.4635 0.4703 0.4747 -0.8603 0.4768 -0.8534 0.5124 0.5018 0.5180 -0.8318 0.4790 -0.8290 0.4643 -0.8288 0.4729 0.4878 3.6037 1.0259 1.0153 1.0282 1.8858 0.7512 0.7089 0.7750 0.7635 0.7643 1.7250 0.7587 1.7645 0.7619 0.7717 0.7552 1.7402 0.7609 1.7309 0.7683 1.7440 0.7614 0.7459 3.6037 1.0259 1.0153 1.0282 1.8858 0.7512 0.7089 0.7750 0.7635 0.7643 1.7250 0.7587 1.7645 0.7619 0.7717 0.7552 1.7402 0.7609 1.7309 0.7683 1.7440 0.7614 0.7459 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9685 0.8383 0.9628 0.7474 0.1324 0.3616 0.7346 0.6153 0.3384 0.7557 0.7610 0.7481 0.7546 0.5771 0.5451 0.5310 0.2127 0.1907 0.2201 0.7412 0.7666 0.7580 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007933621 -781.983487526873 0.54169 -0.34272 0.19897 3.67038 -3.59802 0.07236 1.20165 -0.31277 0.88888 0.91375 2.32257 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1129,-.5747,-.1714;-1.0996,-1.1384,.1652;-.066,.7119,-.7259;.9361,-.4795,.9433;.7546,-1.3934,-1.2502;-1.4024,1.4879,-.1241;1.7808,-1.0532,-1.6877;3.3618,.4287,.6885;-1.1137,1.7935,3.4009;-3.6381,-.8752,-.1528;2.8702,-.6759,-2.0878;2.8147,-.0879,-2.8491;-2.1787,1.6945,.4542;-1.8803,1.5067,1.4193;3.3647,-.2071,-1.3447;-2.9415,1.0431,.1983;-1.3876,1.1133,2.778;-.7044,.4337,2.7749;3.9411,.4969,-.0762;4.8296,.2871,.2227;-3.9352,.04,-.2106;-4.8543,.0736,.0702;.6992,-2.3475,-1.1198; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.1637454622 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 1.872e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1129,-.5747,-.1714;-1.0996,-1.1384,.1652;-.066,.7119,-.7259;.9361,-.4795,.9433;.7546,-1.3934,-1.2502;-1.4024,1.4879,-.1241;1.7808,-1.0532,-1.6877;3.3618,.4287,.6885;-1.1137,1.7935,3.4009;-3.6381,-.8752,-.1528;2.8702,-.6759,-2.0878;2.8147,-.0879,-2.8491;-2.1787,1.6945,.4542;-1.8803,1.5067,1.4193;3.3647,-.2071,-1.3447;-2.9415,1.0431,.1983;-1.3876,1.1133,2.778;-.7044,.4337,2.7749;3.9411,.4969,-.0762;4.8296,.2871,.2227;-3.9352,.04,-.2106;-4.8543,.0736,.0702;.6992,-2.3475,-1.1198; -782.04739163 677.16374546 -1459.21113709 -2419.63981516 960.42867807 -1559.37115582 777.32376419 2.00607678 45.999989122831 45.999989122831 91.999978245662 -49.267192365375 -4.187160620913 -53.454352986288 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6817 -685.2797 -685.2463 -536.0554 -535.2012 -535.1589 -535.1028 -535.0891 -534.7099 -196.0362 -39.4739 -38.2376 -37.9977 -36.5255 -35.7308 -35.1257 -34.9543 -34.8495 -34.5030 -21.9686 -21.8837 -21.6595 -21.3191 -21.1832 -20.9410 -20.9083 -20.5268 -19.7983 -19.0140 -18.8734 -18.0384 -17.5781 -16.7597 -16.6919 -16.6225 -16.5331 -16.1813 -15.9571 -15.8828 -15.6425 -15.2186 -15.0848 -14.9179 -14.8515 -14.6161 -14.4786 -1.0693 -0.7050 -0.4014 0.1365 0.6510 1.5481 1.6613 1.7925 2.0139 3.9042 4.2646 4.5200 4.8285 5.3459 5.6727 5.9089 6.9043 8.0762 9.1118 9.8341 11.3063 16.8231 17.7426 17.7910 18.3879 18.6814 19.1357 19.6617 20.2658 20.7432 21.0465 21.4494 21.7746 21.9786 22.4164 22.5702 22.9036 23.0383 23.7991 24.3950 25.0814 25.7323 26.3648 26.5814 27.1783 27.2362 27.7762 27.8420 28.2134 28.3934 28.8041 28.9926 29.3621 29.8396 30.2153 30.7372 31.2086 31.3726 31.5481 31.9580 32.8162 33.0096 33.2446 34.0029 34.3317 35.1035 36.2278 37.5561 38.2073 41.4434 42.0427 42.1134 42.5052 42.8519 43.0785 43.4558 43.4795 43.7916 43.8539 43.9086 44.0055 44.2170 44.2996 44.6308 44.8908 45.1500 45.2954 45.5379 45.7059 45.8243 46.1942 47.0388 47.8736 48.4394 48.7884 48.8652 51.1578 52.9833 57.1467 60.9909 61.1662 61.3035 61.4431 62.5530 64.4614 65.0686 66.2448 67.2526 68.2945 68.4777 68.8933 69.1991 72.1828 73.3835 74.5674 77.2973 78.8231 84.5327 85.3144 85.3829 267.0172 683.2007 683.8366 686.7947 689.6940 692.7880 693.6323 886.4102 887.6204 895.8762 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.738981 -0.379445 -0.399838 -0.381350 -0.759089 0.520749 0.541716 0.463525 0.470090 0.474787 -0.860641 0.476813 -0.853101 0.512688 0.501957 0.518488 -0.831524 0.478882 -0.829310 0.464079 -0.829166 0.472901 0.487808 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2610 9.3794 9.3998 9.3814 8.7591 0.4793 0.4583 0.5365 0.5299 0.5252 8.8606 0.5232 8.8531 0.4873 0.4980 0.4815 8.8315 0.5211 8.8293 0.5359 8.8292 0.5271 0.5122 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 1.0000 0.7390 -0.3794 -0.3998 -0.3814 -0.7591 0.5207 0.5417 0.4635 0.4701 0.4748 -0.8606 0.4768 -0.8531 0.5127 0.5020 0.5185 -0.8315 0.4789 -0.8293 0.4641 -0.8292 0.4729 0.4878 3.6025 1.0272 1.0149 1.0282 1.8838 0.7514 0.7087 0.7750 0.7636 0.7642 1.7246 0.7588 1.7650 0.7617 0.7716 0.7550 1.7405 0.7609 1.7303 0.7684 1.7433 0.7614 0.7461 3.6025 1.0272 1.0149 1.0282 1.8838 0.7514 0.7087 0.7750 0.7636 0.7642 1.7246 0.7588 1.7650 0.7617 0.7716 0.7550 1.7405 0.7609 1.7303 0.7684 1.7433 0.7614 0.7461 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9701 0.8385 0.9629 0.7449 0.1319 0.3620 0.7346 0.6160 0.3378 0.7557 0.7611 0.7484 0.7545 0.5777 0.5450 0.5314 0.2127 0.1899 0.2193 0.7413 0.7667 0.7579 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007922049 -781.983514071862 0.51344 -0.33473 0.17872 3.64841 -3.57718 0.07122 1.14158 -0.28243 0.85915 0.88043 2.23787 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.115,-.572,-.1684;-1.097,-1.1364,.1668;-.0638,.715,-.7219;.9384,-.4775,.946;.7569,-1.3906,-1.248;-1.4059,1.4878,-.1214;1.7814,-1.0521,-1.6875;3.365,.4284,.6862;-1.116,1.7993,3.4013;-3.6442,-.8766,-.1669;2.8712,-.6766,-2.09;2.8169,-.0917,-2.8538;-2.1823,1.691,.4576;-1.8824,1.5037,1.4222;3.3667,-.2076,-1.3481;-2.9437,1.0387,.2014;-1.3881,1.1153,2.7821;-.7021,.4386,2.7812;3.9451,.4949,-.0781;4.8327,.2809,.221;-3.9393,.039,-.215;-4.8573,.0714,.0691;.6966,-2.3448,-1.1207; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 676.9179326801 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 1.871e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.068 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.115,-.572,-.1684;-1.097,-1.1364,.1668;-.0638,.715,-.7219;.9384,-.4775,.946;.7569,-1.3906,-1.248;-1.4059,1.4878,-.1214;1.7814,-1.0521,-1.6875;3.365,.4284,.6862;-1.116,1.7993,3.4013;-3.6442,-.8766,-.1669;2.8712,-.6766,-2.09;2.8169,-.0917,-2.8538;-2.1823,1.691,.4576;-1.8824,1.5037,1.4222;3.3667,-.2076,-1.3481;-2.9437,1.0387,.2014;-1.3881,1.1153,2.7821;-.7021,.4386,2.7812;3.9451,.4949,-.0781;4.8327,.2809,.221;-3.9393,.039,-.215;-4.8573,.0714,.0691;.6966,-2.3448,-1.1207; -782.04733355 676.91793268 -1458.96526623 -2419.15439799 960.18913176 -1559.37300415 777.32567060 2.00607424 45.999989049930 45.999989049930 91.999978099860 -49.267486384071 -4.187126744961 -53.454613129033 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6785 -685.2784 -685.2439 -536.0556 -535.1922 -535.1616 -535.0972 -535.0926 -534.7011 -196.0341 -39.4714 -38.2347 -37.9969 -36.5310 -35.7240 -35.1298 -34.9606 -34.8424 -34.4951 -21.9681 -21.8889 -21.6626 -21.3196 -21.1803 -20.9423 -20.9143 -20.5181 -19.7939 -19.0115 -18.8711 -18.0359 -17.5707 -16.7613 -16.6932 -16.6155 -16.5312 -16.1829 -15.9534 -15.8809 -15.6383 -15.2162 -15.0776 -14.9195 -14.8552 -14.6140 -14.4701 -1.0676 -0.7018 -0.4033 0.1404 0.6539 1.5484 1.6596 1.7891 2.0173 3.8977 4.2711 4.5229 4.8295 5.3374 5.6723 5.9069 6.9122 8.0685 9.1147 9.8482 11.3118 16.8196 17.7445 17.8046 18.4029 18.6933 19.1394 19.6591 20.2683 20.7491 21.0469 21.4458 21.7775 21.9851 22.4205 22.5719 22.8999 23.0422 23.7902 24.3999 25.0767 25.7332 26.3679 26.5873 27.1808 27.2458 27.7797 27.8446 28.2064 28.4002 28.7949 28.9976 29.3563 29.8386 30.2154 30.7374 31.2077 31.3711 31.5442 31.9510 32.8143 32.9838 33.2469 34.0013 34.3262 35.1000 36.2141 37.5590 38.2214 41.4503 42.0487 42.1131 42.5026 42.8469 43.0797 43.4531 43.4895 43.7896 43.8483 43.9054 44.0058 44.2196 44.3064 44.6299 44.8984 45.1485 45.2965 45.5504 45.7066 45.8190 46.1964 47.0573 47.8788 48.4375 48.7988 48.8756 51.1535 52.9840 57.1205 60.9950 61.1763 61.2993 61.4264 62.5715 64.4763 65.0784 66.2385 67.2321 68.3055 68.4845 68.8939 69.2021 72.1692 73.3598 74.5454 77.3162 78.8268 84.5372 85.3190 85.3917 267.0165 683.1900 683.8391 686.7944 689.6912 692.7888 693.6354 886.4113 887.6250 895.8817 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.739005 -0.379197 -0.399857 -0.381152 -0.759547 0.520696 0.541802 0.463447 0.470072 0.474722 -0.860907 0.476774 -0.852749 0.512778 0.501910 0.518454 -0.831399 0.478887 -0.829273 0.463953 -0.829116 0.472885 0.487814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2610 9.3792 9.3999 9.3812 8.7595 0.4793 0.4582 0.5366 0.5299 0.5253 8.8609 0.5232 8.8527 0.4872 0.4981 0.4815 8.8314 0.5211 8.8293 0.5360 8.8291 0.5271 0.5122 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 1.0000 0.7390 -0.3792 -0.3999 -0.3812 -0.7595 0.5207 0.5418 0.4634 0.4701 0.4747 -0.8609 0.4768 -0.8527 0.5128 0.5019 0.5185 -0.8314 0.4789 -0.8293 0.4640 -0.8291 0.4729 0.4878 3.6026 1.0275 1.0149 1.0285 1.8830 0.7515 0.7087 0.7751 0.7636 0.7641 1.7241 0.7589 1.7654 0.7617 0.7717 0.7551 1.7407 0.7609 1.7302 0.7685 1.7433 0.7614 0.7461 3.6026 1.0275 1.0149 1.0285 1.8830 0.7515 0.7087 0.7751 0.7636 0.7641 1.7241 0.7589 1.7654 0.7617 0.7717 0.7551 1.7407 0.7609 1.7302 0.7685 1.7433 0.7614 0.7461 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9707 0.8389 0.9633 0.7438 0.1316 0.3624 0.7346 0.6164 0.3373 0.7558 0.7612 0.7488 0.7545 0.5780 0.5448 0.5316 0.2128 0.1896 0.2191 0.7415 0.7668 0.7580 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007915397 -781.983523415171 0.49083 -0.32633 0.16450 3.62666 -3.55957 0.06709 1.11029 -0.26289 0.84740 0.86582 2.20074 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1196,-.5653,-.1639;-1.0918,-1.1314,.1703;-.0611,.7219,-.7147;.9446,-.4719,.9486;.7607,-1.3837,-1.2446;-1.4131,1.4851,-.1142;1.7821,-1.0506,-1.6874;3.3728,.4254,.6794;-1.1201,1.8099,3.4031;-3.6548,-.8787,-.1861;2.8739,-.6794,-2.094;2.8222,-.0969,-2.8599;-2.1905,1.6837,.4648;-1.89,1.4973,1.4298;3.3727,-.2113,-1.3542;-2.9502,1.032,.2043;-1.3903,1.1205,2.7899;-.7008,.4475,2.7919;3.9551,.4905,-.0835;4.8405,.2684,.2177;-3.9472,.0363,-.224;-4.8637,.0667,.0642;.6931,-2.3378,-1.1224; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 676.4607813000 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 1.869e-02 Time for diagonalization 0.019 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 0.169 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1196,-.5653,-.1639;-1.0918,-1.1314,.1703;-.0611,.7219,-.7147;.9446,-.4719,.9486;.7607,-1.3837,-1.2446;-1.4131,1.4851,-.1142;1.7821,-1.0506,-1.6874;3.3728,.4254,.6794;-1.1201,1.8099,3.4031;-3.6548,-.8787,-.1861;2.8739,-.6794,-2.094;2.8222,-.0969,-2.8599;-2.1905,1.6837,.4648;-1.89,1.4973,1.4298;3.3727,-.2113,-1.3542;-2.9502,1.032,.2043;-1.3903,1.1205,2.7899;-.7008,.4475,2.7919;3.9551,.4905,-.0835;4.8405,.2684,.2177;-3.9472,.0363,-.224;-4.8637,.0667,.0642;.6931,-2.3378,-1.1224; -782.04724325 676.46078130 -1458.50802455 -2418.24658909 959.73856454 -1559.38119769 777.33395444 2.00606340 45.999988690110 45.999988690110 91.999977380221 -49.268522193695 -4.187142145579 -53.455664339274 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6705 -685.2723 -685.2386 -536.0638 -535.1694 -535.1689 -535.1070 -535.0992 -534.6851 -196.0284 -39.4690 -38.2281 -37.9960 -36.5366 -35.7139 -35.1434 -34.9768 -34.8379 -34.4824 -21.9678 -21.9033 -21.6713 -21.3232 -21.1635 -20.9514 -20.9288 -20.4982 -19.7909 -19.0102 -18.8664 -18.0350 -17.5614 -16.7675 -16.6971 -16.6042 -16.5290 -16.1846 -15.9500 -15.8779 -15.6301 -15.2112 -15.0669 -14.9261 -14.8629 -14.6153 -14.4545 -1.0653 -0.6966 -0.4056 0.1445 0.6594 1.5470 1.6596 1.7857 2.0208 3.8872 4.2788 4.5276 4.8331 5.3367 5.6732 5.9103 6.9213 8.0644 9.1255 9.8710 11.3242 16.8049 17.7496 17.8401 18.4154 18.7056 19.1417 19.6528 20.2721 20.7502 21.0547 21.4364 21.7877 21.9989 22.4308 22.5781 22.8936 23.0489 23.7837 24.4088 25.0679 25.7291 26.3674 26.5956 27.1917 27.2529 27.7860 27.8522 28.1881 28.4116 28.7822 29.0035 29.3464 29.8334 30.2209 30.7409 31.2059 31.3671 31.5399 31.9341 32.8055 32.9431 33.2566 34.0097 34.3196 35.0864 36.1843 37.5647 38.2494 41.4657 42.0678 42.1185 42.4987 42.8375 43.0823 43.4470 43.5094 43.7837 43.8388 43.8972 44.0027 44.2270 44.3203 44.6302 44.9080 45.1450 45.3025 45.5659 45.7084 45.8116 46.1998 47.0839 47.8822 48.4431 48.8094 48.8953 51.1311 52.9830 57.0951 61.0036 61.1935 61.2829 61.3991 62.6103 64.5008 65.0912 66.2419 67.2166 68.3347 68.4925 68.8964 69.2097 72.1530 73.3507 74.5145 77.3648 78.8422 84.5525 85.3153 85.4217 267.0298 683.1780 683.8463 686.7902 689.6857 692.7833 693.6363 886.4311 887.6278 895.8928 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.738673 -0.379425 -0.399338 -0.380415 -0.760059 0.520757 0.541880 0.463209 0.470225 0.474530 -0.861252 0.476522 -0.852986 0.513207 0.501577 0.518514 -0.831267 0.478984 -0.828994 0.463682 -0.828885 0.472823 0.488038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2613 9.3794 9.3993 9.3804 8.7601 0.4792 0.4581 0.5368 0.5298 0.5255 8.8613 0.5235 8.8530 0.4868 0.4984 0.4815 8.8313 0.5210 8.8290 0.5363 8.8289 0.5272 0.5120 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 1.0000 0.7387 -0.3794 -0.3993 -0.3804 -0.7601 0.5208 0.5419 0.4632 0.4702 0.4745 -0.8613 0.4765 -0.8530 0.5132 0.5016 0.5185 -0.8313 0.4790 -0.8290 0.4637 -0.8289 0.4728 0.4880 3.6032 1.0270 1.0156 1.0294 1.8820 0.7515 0.7087 0.7753 0.7634 0.7640 1.7234 0.7591 1.7650 0.7612 0.7721 0.7552 1.7410 0.7606 1.7304 0.7688 1.7436 0.7614 0.7460 3.6032 1.0270 1.0156 1.0294 1.8820 0.7515 0.7087 0.7753 0.7634 0.7640 1.7234 0.7591 1.7650 0.7612 0.7721 0.7552 1.7410 0.7606 1.7304 0.7688 1.7436 0.7614 0.7460 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9706 0.8402 0.9646 0.7422 0.1312 0.3636 0.7344 0.6167 0.3361 0.7560 0.7610 0.7494 0.7547 0.5787 0.5441 0.5319 0.2130 0.1893 0.2188 0.7417 0.7671 0.7581 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007903390 -781.983530794140 0.44465 -0.30789 0.13676 3.57257 -3.51844 0.05413 1.06345 -0.22735 0.83610 0.84894 2.15783 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.123,-.5589,-.1604;-1.0873,-1.1272,.1752;-.0612,.7281,-.7093;.9505,-.4657,.9496;.7621,-1.3766,-1.243;-1.4191,1.4832,-.1078;1.7813,-1.0474,-1.6876;3.381,.4233,.6733;-1.1249,1.8191,3.4044;-3.6625,-.8826,-.2055;2.8771,-.6832,-2.0971;2.8289,-.1019,-2.864;-2.1974,1.6782,.4711;-1.8964,1.4931,1.4365;3.3793,-.2161,-1.3592;-2.9557,1.0266,.2072;-1.3938,1.1248,2.7959;-.7016,.4546,2.8003;3.9652,.4852,-.0886;4.8483,.2569,.2147;-3.9537,.0343,-.2284;-4.8698,.0612,.0619;.6905,-2.331,-1.1243; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 676.0441235022 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 1.868e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.123,-.5589,-.1604;-1.0873,-1.1272,.1752;-.0612,.7281,-.7093;.9505,-.4657,.9496;.7621,-1.3766,-1.243;-1.4191,1.4832,-.1078;1.7813,-1.0474,-1.6876;3.381,.4233,.6733;-1.1249,1.8191,3.4044;-3.6625,-.8826,-.2055;2.8771,-.6832,-2.0971;2.8289,-.1019,-2.864;-2.1974,1.6782,.4711;-1.8964,1.4931,1.4365;3.3793,-.2161,-1.3592;-2.9557,1.0266,.2072;-1.3938,1.1248,2.7959;-.7016,.4546,2.8003;3.9652,.4852,-.0886;4.8483,.2569,.2147;-3.9537,.0343,-.2284;-4.8698,.0612,.0619;.6905,-2.331,-1.1243; -782.04718117 676.04412350 -1458.09130468 -2417.42271960 959.33141492 -1559.37933037 777.33214919 2.00606566 45.999987931955 45.999987931955 91.999975863909 -49.268342689258 -4.187097409522 -53.455440098780 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6685 -685.2688 -685.2364 -536.0592 -535.1723 -535.1572 -535.1082 -535.0978 -534.6782 -196.0264 -39.4679 -38.2247 -37.9951 -36.5319 -35.7055 -35.1431 -34.9723 -34.8366 -34.4754 -21.9662 -21.9087 -21.6722 -21.3230 -21.1473 -20.9540 -20.9213 -20.4870 -19.7891 -19.0104 -18.8622 -18.0307 -17.5562 -16.7658 -16.6977 -16.5972 -16.5262 -16.1801 -15.9484 -15.8761 -15.6248 -15.2084 -15.0599 -14.9285 -14.8595 -14.6159 -14.4456 -1.0655 -0.6943 -0.4146 0.1463 0.6641 1.5434 1.6583 1.7780 2.0225 3.8785 4.2807 4.5327 4.8351 5.3393 5.6709 5.9218 6.9283 8.0589 9.1341 9.8829 11.3293 16.7931 17.7647 17.8672 18.4232 18.7141 19.1419 19.6460 20.2738 20.7524 21.0606 21.4254 21.7750 21.9928 22.4410 22.5808 22.8893 23.0550 23.7787 24.4181 25.0575 25.7240 26.3651 26.6050 27.1976 27.2690 27.7885 27.8577 28.1742 28.4215 28.7752 29.0105 29.3390 29.8255 30.2262 30.7452 31.2114 31.3717 31.5399 31.9167 32.7937 32.9103 33.2625 34.0146 34.3158 35.0692 36.1602 37.5665 38.2684 41.4755 42.0756 42.1295 42.4977 42.8302 43.0902 43.4434 43.5238 43.7898 43.8352 43.9043 44.0093 44.2341 44.3288 44.6290 44.9169 45.1451 45.3037 45.5738 45.7113 45.8162 46.2098 47.0939 47.8826 48.4496 48.8160 48.8946 51.1059 52.9747 57.0778 60.9947 61.1737 61.2635 61.3863 62.6340 64.5140 65.1069 66.2471 67.2264 68.3065 68.4831 68.8998 69.2035 72.1433 73.3705 74.5226 77.3878 78.8290 84.5643 85.3080 85.4349 267.0339 683.1703 683.8484 686.7910 689.6779 692.7949 693.6373 886.4434 887.6254 895.8949 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.738573 -0.379913 -0.398893 -0.379854 -0.759916 0.520743 0.541818 0.463090 0.470323 0.474455 -0.861628 0.476236 -0.853340 0.513503 0.501289 0.518656 -0.830964 0.479071 -0.828936 0.463553 -0.828845 0.472812 0.488168 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2614 9.3799 9.3989 9.3799 8.7599 0.4793 0.4582 0.5369 0.5297 0.5255 8.8616 0.5238 8.8533 0.4865 0.4987 0.4813 8.8310 0.5209 8.8289 0.5364 8.8288 0.5272 0.5118 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 1.0000 0.7386 -0.3799 -0.3989 -0.3799 -0.7599 0.5207 0.5418 0.4631 0.4703 0.4745 -0.8616 0.4762 -0.8533 0.5135 0.5013 0.5187 -0.8310 0.4791 -0.8289 0.4636 -0.8288 0.4728 0.4882 3.6034 1.0262 1.0163 1.0301 1.8820 0.7515 0.7089 0.7753 0.7633 0.7639 1.7229 0.7593 1.7645 0.7608 0.7724 0.7552 1.7415 0.7604 1.7303 0.7689 1.7435 0.7614 0.7459 3.6034 1.0262 1.0163 1.0301 1.8820 0.7515 0.7089 0.7753 0.7633 0.7639 1.7229 0.7593 1.7645 0.7608 0.7724 0.7552 1.7415 0.7604 1.7303 0.7689 1.7435 0.7614 0.7459 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9702 0.8411 0.9658 0.7411 0.1310 0.3649 0.7343 0.6168 0.3350 0.7561 0.7609 0.7498 0.7549 0.5793 0.5432 0.5320 0.2134 0.1890 0.2185 0.7419 0.7672 0.7581 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007893070 -781.983534954096 0.41287 -0.29541 0.11746 3.52147 -3.47946 0.04201 1.02236 -0.19819 0.82418 0.83356 2.11875 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.123,-.5589,-.1604;-1.0873,-1.1272,.1752;-.0612,.7281,-.7093;.9505,-.4657,.9496;.7621,-1.3766,-1.243;-1.4191,1.4832,-.1078;1.7813,-1.0474,-1.6876;3.381,.4233,.6733;-1.1249,1.8191,3.4044;-3.6625,-.8826,-.2055;2.8771,-.6832,-2.0971;2.8289,-.1019,-2.864;-2.1974,1.6782,.4711;-1.8964,1.4931,1.4365;3.3793,-.2161,-1.3592;-2.9557,1.0266,.2072;-1.3938,1.1248,2.7959;-.7016,.4546,2.8003;3.9652,.4852,-.0886;4.8483,.2569,.2147;-3.9537,.0343,-.2284;-4.8698,.0612,.0619;.6905,-2.331,-1.1243; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 676.0441235022 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 1.868e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.123,-.5589,-.1604;-1.0873,-1.1272,.1752;-.0612,.7281,-.7093;.9505,-.4657,.9496;.7621,-1.3766,-1.243;-1.4191,1.4832,-.1078;1.7813,-1.0474,-1.6876;3.381,.4233,.6733;-1.1249,1.8191,3.4044;-3.6625,-.8826,-.2055;2.8771,-.6832,-2.0971;2.8289,-.1019,-2.864;-2.1974,1.6782,.4711;-1.8964,1.4931,1.4365;3.3793,-.2161,-1.3592;-2.9557,1.0266,.2072;-1.3938,1.1248,2.7959;-.7016,.4546,2.8003;3.9652,.4852,-.0886;4.8483,.2569,.2147;-3.9537,.0343,-.2284;-4.8698,.0612,.0619;.6905,-2.331,-1.1243; -782.04717966 676.04412350 -1458.09130316 -2417.42267676 959.33137361 -1559.37923476 777.33205511 2.00606578 45.999987932465 45.999987932465 91.999975864929 -49.268340054439 -4.187097308848 -53.455437363287 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.6685 -685.2685 -685.2363 -536.0597 -535.1722 -535.1560 -535.1096 -535.0968 -534.6785 -196.0265 -39.4679 -38.2246 -37.9950 -36.5321 -35.7054 -35.1430 -34.9721 -34.8369 -34.4754 -21.9663 -21.9088 -21.6723 -21.3232 -21.1470 -20.9540 -20.9210 -20.4871 -19.7892 -19.0104 -18.8622 -18.0307 -17.5562 -16.7658 -16.6978 -16.5972 -16.5261 -16.1801 -15.9484 -15.8761 -15.6247 -15.2083 -15.0599 -14.9285 -14.8592 -14.6161 -14.4457 -1.0655 -0.6943 -0.4145 0.1462 0.6642 1.5433 1.6583 1.7780 2.0225 3.8784 4.2807 4.5327 4.8350 5.3393 5.6709 5.9217 6.9282 8.0587 9.1341 9.8829 11.3293 16.7930 17.7646 17.8671 18.4232 18.7141 19.1419 19.6460 20.2737 20.7524 21.0606 21.4253 21.7751 21.9929 22.4410 22.5809 22.8894 23.0550 23.7787 24.4180 25.0575 25.7239 26.3650 26.6051 27.1976 27.2691 27.7886 27.8577 28.1741 28.4215 28.7752 29.0105 29.3390 29.8256 30.2262 30.7452 31.2114 31.3717 31.5398 31.9167 32.7937 32.9103 33.2625 34.0146 34.3158 35.0692 36.1601 37.5664 38.2683 41.4755 42.0755 42.1294 42.4976 42.8301 43.0903 43.4434 43.5240 43.7900 43.8352 43.9044 44.0093 44.2341 44.3287 44.6290 44.9169 45.1452 45.3038 45.5737 45.7113 45.8162 46.2098 47.0940 47.8825 48.4496 48.8160 48.8946 51.1058 52.9746 57.0775 60.9947 61.1737 61.2634 61.3862 62.6339 64.5140 65.1072 66.2469 67.2263 68.3066 68.4831 68.8997 69.2034 72.1435 73.3704 74.5225 77.3876 78.8289 84.5642 85.3080 85.4349 267.0337 683.1705 683.8484 686.7914 689.6774 692.7946 693.6374 886.4435 887.6256 895.8951 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.738572 -0.379909 -0.398892 -0.379851 -0.759937 0.520746 0.541817 0.463091 0.470323 0.474451 -0.861609 0.476231 -0.853348 0.513505 0.501285 0.518655 -0.830962 0.479070 -0.828941 0.463554 -0.828831 0.472806 0.488175 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2614 9.3799 9.3989 9.3799 8.7599 0.4793 0.4582 0.5369 0.5297 0.5255 8.8616 0.5238 8.8533 0.4865 0.4987 0.4813 8.8310 0.5209 8.8289 0.5364 8.8288 0.5272 0.5118 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 1.0000 0.7386 -0.3799 -0.3989 -0.3799 -0.7599 0.5207 0.5418 0.4631 0.4703 0.4745 -0.8616 0.4762 -0.8533 0.5135 0.5013 0.5187 -0.8310 0.4791 -0.8289 0.4636 -0.8288 0.4728 0.4882 3.6034 1.0263 1.0163 1.0302 1.8820 0.7515 0.7089 0.7753 0.7633 0.7639 1.7229 0.7593 1.7644 0.7608 0.7724 0.7552 1.7415 0.7604 1.7303 0.7689 1.7435 0.7614 0.7459 3.6034 1.0263 1.0163 1.0302 1.8820 0.7515 0.7089 0.7753 0.7633 0.7639 1.7229 0.7593 1.7644 0.7608 0.7724 0.7552 1.7415 0.7604 1.7303 0.7689 1.7435 0.7614 0.7459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9702 0.8411 0.9658 0.7411 0.1310 0.3648 0.7343 0.6168 0.3350 0.7561 0.7609 0.7498 0.7549 0.5793 0.5432 0.5320 0.2134 0.1890 0.2185 0.7419 0.7672 0.7581 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007893070 -781.983533436379 0.41287 -0.29540 0.11747 3.52147 -3.47946 0.04201 1.02236 -0.19820 0.82416 0.83355 2.11872