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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6322,.2136,.0196;-.6048,-1.129,-.2562;-.4093,.4917,1.36;.3591,.887,-.752;-1.9653,.7473,-.3969;-2.8141,.0168,-.72;1.8624,.6148,-.513;1.4778,.2719,2.4394;4.3715,2.807,-1.5642;-3.6098,-3.7189,.4134;2.7821,.4484,-.1608;3.4686,1.0996,-.529;-3.6821,-.7771,-1.043;-3.5432,-1.6479,-.558;2.7274,.4343,.874;-3.6897,-.9475,-1.9912;4.5684,2.027,-1.0383;5.3601,1.6285,-1.4122;2.4318,.3362,2.3075;2.7628,.989,2.9312;-3.1346,-2.8946,.2888;-2.1963,-3.0725,.3894;-2.2754,1.5236,.0816; 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 652.4117371072 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 1.933e-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 0.012 sec Total time needed 0.019 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6322,.2136,.0196;-.6048,-1.129,-.2562;-.4093,.4917,1.36;.3591,.887,-.752;-1.9653,.7473,-.3969;-2.8141,.0168,-.72;1.8624,.6148,-.513;1.4778,.2719,2.4394;4.3715,2.807,-1.5642;-3.6098,-3.7189,.4134;2.7821,.4484,-.1608;3.4686,1.0996,-.529;-3.6821,-.7771,-1.043;-3.5432,-1.6479,-.558;2.7274,.4343,.874;-3.6897,-.9475,-1.9912;4.5684,2.027,-1.0383;5.3601,1.6285,-1.4122;2.4318,.3362,2.3075;2.7628,.989,2.9312;-3.1346,-2.8946,.2888;-2.1963,-3.0725,.3894;-2.2754,1.5236,.0816; -782.04706833 652.41173711 -1434.45880544 -2370.88770767 936.42890224 -1559.38815542 777.34108709 2.00605395 45.999984155051 45.999984155051 91.999968310102 -49.272687335138 -4.187968495568 -53.460655830706 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 -685.4604 -685.0566 -684.9036 -535.7869 -535.1263 -534.9844 -534.8894 -534.8347 -534.3402 -195.7951 -39.2121 -37.9752 -37.7826 -36.2491 -35.4907 -35.0774 -34.7888 -34.5600 -34.1999 -22.1234 -21.8069 -21.4090 -21.0943 -20.9835 -20.9153 -20.6415 -20.2453 -19.5539 -18.8805 -18.5326 -17.6384 -17.2775 -16.6533 -16.4555 -16.3768 -16.2323 -16.0186 -15.6943 -15.5803 -15.3324 -14.9658 -14.9199 -14.7814 -14.5997 -14.4582 -14.1206 -0.8397 -0.4849 -0.2430 0.3805 0.8677 1.6692 1.8547 2.2216 2.2891 4.1551 4.3579 4.5784 4.9999 5.6696 5.9389 6.2905 7.0278 8.3897 8.9977 10.3948 11.5329 16.6750 18.0049 18.1470 18.6524 18.8867 19.5036 19.6429 20.3450 20.8725 21.0295 21.5190 22.0776 22.2217 22.5172 22.7050 22.9805 23.3306 23.7557 24.2432 25.1852 25.7976 26.3774 26.7802 27.2887 27.6507 27.9134 28.0435 28.5238 28.7430 29.0318 29.3380 29.6666 30.1778 30.2584 30.7115 30.8338 31.3060 31.6822 32.0937 32.5348 33.2031 33.7627 34.3359 35.0781 36.0125 36.5551 37.0118 39.6314 41.7935 41.8510 42.1041 42.6773 43.0108 43.6795 43.7880 43.8410 43.8856 43.9876 44.0682 44.3752 44.5729 44.6697 45.0502 45.2980 45.4591 45.6596 45.8201 45.9335 46.5383 46.8477 47.2700 47.8830 48.5120 49.0433 49.5970 49.9238 52.3776 56.9491 60.6632 61.0253 61.5660 61.7437 62.6314 64.7075 65.1785 66.6818 67.8956 68.2942 69.0334 69.7544 70.1451 72.4956 73.8444 75.5355 77.8324 78.8534 84.1626 85.3701 85.8837 266.9819 683.5779 684.0286 686.8084 689.6158 693.0511 694.0416 886.6654 887.4463 895.4984 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 0.762761 -0.364161 -0.380308 -0.404298 -0.761918 0.544627 0.527119 0.480190 0.469225 0.464175 -0.877542 0.512147 -0.855177 0.506094 0.515792 0.471778 -0.829111 0.471822 -0.834939 0.466616 -0.837351 0.466919 0.485539 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 4.2372 9.3642 9.3803 9.4043 8.7619 0.4554 0.4729 0.5198 0.5308 0.5358 8.8775 0.4879 8.8552 0.4939 0.4842 0.5282 8.8291 0.5282 8.8349 0.5334 8.8374 0.5331 0.5145 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 0.7628 -0.3642 -0.3803 -0.4043 -0.7619 0.5446 0.5271 0.4802 0.4692 0.4642 -0.8775 0.5121 -0.8552 0.5061 0.5158 0.4718 -0.8291 0.4718 -0.8349 0.4666 -0.8374 0.4669 0.4855 3.5597 1.0467 1.0328 1.0073 1.8778 0.7047 0.7440 0.7702 0.7639 0.7692 1.7165 0.7662 1.7316 0.7676 0.7564 0.7631 1.7389 0.7614 1.7390 0.7670 1.7179 0.7709 0.7498 3.5597 1.0467 1.0328 1.0073 1.8778 0.7047 0.7440 0.7702 0.7639 0.7692 1.7165 0.7662 1.7316 0.7676 0.7564 0.7631 1.7389 0.7614 1.7390 0.7670 1.7179 0.7709 0.7498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9938 0.9502 0.8085 0.7451 0.1585 0.3559 0.7360 0.3421 0.5785 0.7212 0.7622 0.7658 0.5557 0.5240 0.2048 0.5805 0.7587 0.1812 0.2300 0.7598 0.7647 0.7553 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007378800 -781.982792461189 4.72805 -3.48240 1.24565 -0.65510 1.18005 0.52494 -0.78949 0.20384 -0.58565 1.47316 3.74448 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6319,.2119,.0216;-.6047,-1.1306,-.2548;-.4103,.4888,1.3621;.3594,.885,-.7496;-1.965,.747,-.3968;-2.8144,.017,-.7196;1.8626,.6138,-.5128;1.4772,.2734,2.4378;4.3736,2.8076,-1.5643;-3.6103,-3.7194,.4113;2.7829,.4477,-.1619;3.4689,1.0995,-.5305;-3.6828,-.776,-1.0423;-3.5436,-1.6471,-.558;2.7293,.4349,.873;-3.6921,-.9468,-1.9904;4.5692,2.0277,-1.0374;5.3602,1.6278,-1.411;2.4319,.3386,2.307;2.7619,.9927,2.9296;-3.135,-2.8951,.2869;-2.1965,-3.0727,.3887;-2.2752,1.5235,.0817; 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 652.3865280726 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 1.933e-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 0.135 sec Total time needed 0.201 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6319,.2119,.0216;-.6047,-1.1306,-.2548;-.4103,.4888,1.3621;.3594,.885,-.7496;-1.965,.747,-.3968;-2.8144,.017,-.7196;1.8626,.6138,-.5128;1.4772,.2734,2.4378;4.3736,2.8076,-1.5643;-3.6103,-3.7194,.4113;2.7829,.4477,-.1619;3.4689,1.0995,-.5305;-3.6828,-.776,-1.0423;-3.5436,-1.6471,-.558;2.7293,.4349,.873;-3.6921,-.9468,-1.9904;4.5692,2.0277,-1.0374;5.3602,1.6278,-1.411;2.4319,.3386,2.307;2.7619,.9927,2.9296;-3.135,-2.8951,.2869;-2.1965,-3.0727,.3887;-2.2752,1.5235,.0817; -782.04704394 652.38652807 -1434.43357201 -2370.83558383 936.40201182 -1559.38523725 777.33819331 2.00605766 45.999984769546 45.999984769546 91.999969539091 -49.272405124868 -4.187941042574 -53.460346167442 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 -685.4675 -685.0650 -684.9038 -535.7870 -535.1283 -534.9852 -534.8837 -534.8251 -534.3368 -195.7961 -39.2168 -37.9810 -37.7847 -36.2492 -35.4895 -35.0784 -34.7830 -34.5536 -34.1956 -22.1246 -21.8049 -21.4059 -21.0906 -20.9811 -20.9153 -20.6372 -20.2417 -19.5556 -18.8844 -18.5352 -17.6392 -17.2780 -16.6518 -16.4574 -16.3787 -16.2331 -16.0196 -15.6979 -15.5791 -15.3344 -14.9679 -14.9219 -14.7808 -14.5962 -14.4549 -14.1181 -0.8409 -0.4852 -0.2424 0.3803 0.8676 1.6678 1.8555 2.2210 2.2890 4.1544 4.3562 4.5778 5.0003 5.6675 5.9301 6.2915 7.0305 8.3787 9.0049 10.3931 11.5334 16.6710 18.0051 18.1482 18.6507 18.8863 19.5036 19.6426 20.3458 20.8773 21.0335 21.5161 22.0727 22.2216 22.5168 22.7043 22.9829 23.3302 23.7569 24.2424 25.1836 25.7956 26.3761 26.7806 27.2870 27.6530 27.9107 28.0456 28.5180 28.7406 29.0368 29.3390 29.6652 30.1761 30.2589 30.7101 30.8301 31.3090 31.6795 32.0945 32.5293 33.2048 33.7645 34.3407 35.0729 36.0114 36.5563 37.0190 39.6358 41.7891 41.8522 42.1056 42.6747 43.0074 43.6800 43.7859 43.8392 43.8846 43.9838 44.0725 44.3773 44.5745 44.6714 45.0555 45.2980 45.4619 45.6572 45.8203 45.9340 46.5360 46.8528 47.2703 47.8819 48.5132 49.0449 49.6000 49.9236 52.3728 56.9225 60.6640 61.0229 61.5657 61.7391 62.6261 64.7134 65.1794 66.6757 67.8925 68.2877 69.0271 69.7422 70.1354 72.4957 73.8242 75.5357 77.8228 78.8563 84.1740 85.3716 85.8804 266.9759 683.5789 684.0298 686.8065 689.6207 693.0421 694.0476 886.6638 887.4492 895.4980 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 0.762968 -0.364126 -0.380118 -0.404131 -0.762251 0.544589 0.527088 0.480221 0.469260 0.464169 -0.877447 0.512120 -0.855195 0.506094 0.515708 0.471784 -0.829048 0.471772 -0.835034 0.466562 -0.837387 0.466950 0.485451 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 4.2370 9.3641 9.3801 9.4041 8.7623 0.4554 0.4729 0.5198 0.5307 0.5358 8.8774 0.4879 8.8552 0.4939 0.4843 0.5282 8.8290 0.5282 8.8350 0.5334 8.8374 0.5330 0.5145 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 0.7630 -0.3641 -0.3801 -0.4041 -0.7623 0.5446 0.5271 0.4802 0.4693 0.4642 -0.8774 0.5121 -0.8552 0.5061 0.5157 0.4718 -0.8290 0.4718 -0.8350 0.4666 -0.8374 0.4670 0.4855 3.5594 1.0467 1.0331 1.0075 1.8773 0.7047 0.7440 0.7702 0.7638 0.7692 1.7167 0.7662 1.7315 0.7677 0.7565 0.7631 1.7390 0.7614 1.7389 0.7670 1.7178 0.7709 0.7498 3.5594 1.0467 1.0331 1.0075 1.8773 0.7047 0.7440 0.7702 0.7638 0.7692 1.7167 0.7662 1.7315 0.7677 0.7565 0.7631 1.7390 0.7614 1.7389 0.7670 1.7178 0.7709 0.7498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9938 0.9504 0.8087 0.7445 0.1585 0.3560 0.7361 0.3421 0.5786 0.7210 0.7622 0.7657 0.5556 0.5242 0.2048 0.5805 0.7587 0.1812 0.2299 0.7599 0.7647 0.7552 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007379031 -781.982764281897 4.72756 -3.48226 1.24529 -0.63829 1.16687 0.52857 -0.80717 0.21572 -0.59146 1.47647 3.75289 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6311,.2075,.0259;-.6049,-1.1352,-.2494;-.4107,.4841,1.3663;.3604,.8792,-.7452;-1.9645,.745,-.3949;-2.8158,.0169,-.7169;1.864,.6112,-.5142;1.4747,.2824,2.4345;4.3783,2.809,-1.563;-3.6122,-3.7206,.4063;2.7852,.446,-.1649;3.4704,1.0997,-.5325;-3.6855,-.7737,-1.0405;-3.5471,-1.6453,-.5568;2.7318,.4361,.8698;-3.6957,-.9456,-1.9883;4.5714,2.0281,-1.0363;5.3629,1.6278,-1.4084;2.4302,.3458,2.3046;2.762,.9993,2.9265;-3.1367,-2.8962,.283;-2.1976,-3.0744,.3815;-2.2744,1.5222,.0829; 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 652.3676973942 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 1.934e-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 0.029 sec Total time needed 0.035 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6311,.2075,.0259;-.6049,-1.1352,-.2494;-.4107,.4841,1.3663;.3604,.8792,-.7452;-1.9645,.745,-.3949;-2.8158,.0169,-.7169;1.864,.6112,-.5142;1.4747,.2824,2.4345;4.3783,2.809,-1.563;-3.6122,-3.7206,.4063;2.7852,.446,-.1649;3.4704,1.0997,-.5325;-3.6855,-.7737,-1.0405;-3.5471,-1.6453,-.5568;2.7318,.4361,.8698;-3.6957,-.9456,-1.9883;4.5714,2.0281,-1.0363;5.3629,1.6278,-1.4084;2.4302,.3458,2.3046;2.762,.9993,2.9265;-3.1367,-2.8962,.283;-2.1976,-3.0744,.3815;-2.2744,1.5222,.0829; -782.04710138 652.36769739 -1434.41479877 -2370.79541184 936.38061307 -1559.38341822 777.33631684 2.00606016 45.999985286376 45.999985286376 91.999970572751 -49.271976263375 -4.187916624335 -53.459892887710 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 -685.4739 -685.0689 -684.9073 -535.7938 -535.1332 -534.9838 -534.8779 -534.8299 -534.3385 -195.8057 -39.2261 -37.9914 -37.7900 -36.2527 -35.4885 -35.0809 -34.7742 -34.5483 -34.1927 -22.1305 -21.8006 -21.4015 -21.0876 -20.9746 -20.9174 -20.6327 -20.2404 -19.5608 -18.8927 -18.5418 -17.6437 -17.2813 -16.6476 -16.4624 -16.3829 -16.2366 -16.0239 -15.7046 -15.5788 -15.3393 -14.9717 -14.9255 -14.7799 -14.5904 -14.4542 -14.1171 -0.8426 -0.4855 -0.2391 0.3804 0.8682 1.6645 1.8577 2.2259 2.2901 4.1532 4.3537 4.5759 5.0014 5.6600 5.9194 6.2880 7.0316 8.3504 9.0124 10.3889 11.5313 16.6592 18.0068 18.1540 18.6441 18.8789 19.5017 19.6443 20.3563 20.8803 21.0423 21.5117 22.0656 22.2212 22.5186 22.7016 22.9831 23.3320 23.7608 24.2459 25.1788 25.7904 26.3729 26.7890 27.2829 27.6491 27.9070 28.0483 28.5095 28.7338 29.0457 29.3429 29.6621 30.1759 30.2564 30.7003 30.8283 31.3167 31.6695 32.0941 32.5201 33.2073 33.7760 34.3508 35.0638 36.0078 36.5597 37.0358 39.6411 41.7801 41.8585 42.1054 42.6686 43.0040 43.6800 43.7830 43.8359 43.8846 43.9791 44.0823 44.3779 44.5765 44.6713 45.0560 45.3001 45.4689 45.6522 45.8220 45.9391 46.5267 46.8561 47.2676 47.8756 48.5183 49.0418 49.6002 49.9208 52.3610 56.8658 60.6589 61.0182 61.5864 61.7361 62.6143 64.7202 65.1723 66.6564 67.8836 68.2830 69.0220 69.7195 70.1222 72.4943 73.8019 75.5326 77.8026 78.8530 84.1839 85.3797 85.8721 266.9614 683.5770 684.0291 686.8056 689.6127 693.0236 694.0470 886.6684 887.4563 895.4997 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 0.763468 -0.363858 -0.379451 -0.403627 -0.763372 0.544460 0.526972 0.480328 0.469316 0.464178 -0.876961 0.512024 -0.855139 0.506023 0.515503 0.471744 -0.829030 0.471810 -0.835614 0.466495 -0.837533 0.467011 0.485251 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 4.2365 9.3639 9.3795 9.4036 8.7634 0.4555 0.4730 0.5197 0.5307 0.5358 8.8770 0.4880 8.8551 0.4940 0.4845 0.5283 8.8290 0.5282 8.8356 0.5335 8.8375 0.5330 0.5147 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 0.7635 -0.3639 -0.3795 -0.4036 -0.7634 0.5445 0.5270 0.4803 0.4693 0.4642 -0.8770 0.5120 -0.8551 0.5060 0.5155 0.4717 -0.8290 0.4718 -0.8356 0.4665 -0.8375 0.4670 0.4853 3.5586 1.0471 1.0341 1.0080 1.8758 0.7049 0.7440 0.7703 0.7638 0.7692 1.7175 0.7662 1.7315 0.7677 0.7567 0.7631 1.7390 0.7614 1.7380 0.7671 1.7177 0.7709 0.7500 3.5586 1.0471 1.0341 1.0080 1.8758 0.7049 0.7440 0.7703 0.7638 0.7692 1.7175 0.7662 1.7315 0.7677 0.7567 0.7631 1.7390 0.7614 1.7380 0.7671 1.7177 0.7709 0.7500 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9941 0.9507 0.8094 0.7424 0.1583 0.3563 0.7363 0.3420 0.5788 0.7204 0.7621 0.7657 0.5555 0.5249 0.2049 0.5806 0.7587 0.1812 0.2295 0.7599 0.7647 0.7550 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007380103 -781.982792995150 4.72637 -3.47634 1.25002 -0.59525 1.13490 0.53965 -0.84786 0.24357 -0.60429 1.48961 3.78630 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6302,.1999,.033;-.6067,-1.1424,-.2434;-.415,.4744,1.3741;.3631,.871,-.7352;-1.9627,.7416,-.3921;-2.8157,.0164,-.7163;1.8672,.604,-.5159;1.4745,.295,2.4283;4.3866,2.8108,-1.5613;-3.6154,-3.7242,.3968;2.7903,.443,-.169;3.4728,1.0997,-.5374;-3.6908,-.7696,-1.036;-3.5517,-1.6433,-.5564;2.7372,.4395,.8652;-3.7078,-.9403,-1.984;4.5754,2.0293,-1.034;5.3673,1.6272,-1.4032;2.4303,.3591,2.3017;2.7601,1.0156,2.9212;-3.1402,-2.8995,.2746;-2.201,-3.0769,.3734;-2.2726,1.5186,.086; 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 652.2570590821 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 1.934e-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 0.009 sec Total time needed 0.016 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6302,.1999,.033;-.6067,-1.1424,-.2434;-.415,.4744,1.3741;.3631,.871,-.7352;-1.9627,.7416,-.3921;-2.8157,.0164,-.7163;1.8672,.604,-.5159;1.4745,.295,2.4283;4.3866,2.8108,-1.5613;-3.6154,-3.7242,.3968;2.7903,.443,-.169;3.4728,1.0997,-.5374;-3.6908,-.7696,-1.036;-3.5517,-1.6433,-.5564;2.7372,.4395,.8652;-3.7078,-.9403,-1.984;4.5754,2.0293,-1.034;5.3673,1.6272,-1.4032;2.4303,.3591,2.3017;2.7601,1.0156,2.9212;-3.1402,-2.8995,.2746;-2.201,-3.0769,.3734;-2.2726,1.5186,.086; -782.04710979 652.25705908 -1434.30416887 -2370.56695217 936.26278329 -1559.38303230 777.33592251 2.00606068 45.999987235566 45.999987235566 91.999974471132 -49.271842704188 -4.187903281024 -53.459745985212 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 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70.1024 72.5013 73.7590 75.5137 77.7844 78.8460 84.1994 85.3842 85.8648 266.9459 683.5747 684.0337 686.8074 689.6144 692.9960 694.0558 886.6659 887.4636 895.5038 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 0.764025 -0.363577 -0.378703 -0.403201 -0.764422 0.544253 0.526860 0.480354 0.469421 0.464204 -0.876323 0.511918 -0.855105 0.506001 0.515195 0.471619 -0.828971 0.471819 -0.836177 0.466420 -0.837754 0.467103 0.485041 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 4.2360 9.3636 9.3787 9.4032 8.7644 0.4557 0.4731 0.5196 0.5306 0.5358 8.8763 0.4881 8.8551 0.4940 0.4848 0.5284 8.8290 0.5282 8.8362 0.5336 8.8378 0.5329 0.5150 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 0.7640 -0.3636 -0.3787 -0.4032 -0.7644 0.5443 0.5269 0.4804 0.4694 0.4642 -0.8763 0.5119 -0.8551 0.5060 0.5152 0.4716 -0.8290 0.4718 -0.8362 0.4664 -0.8378 0.4671 0.4850 3.5577 1.0475 1.0352 1.0084 1.8743 0.7052 0.7441 0.7705 0.7637 0.7692 1.7186 0.7662 1.7315 0.7677 0.7572 0.7632 1.7392 0.7613 1.7372 0.7672 1.7174 0.7709 0.7502 3.5577 1.0475 1.0352 1.0084 1.8743 0.7052 0.7441 0.7705 0.7637 0.7692 1.7186 0.7662 1.7315 0.7677 0.7572 0.7632 1.7392 0.7613 1.7372 0.7672 1.7174 0.7709 0.7502 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9943 0.9511 0.8101 0.7403 0.1580 0.3566 0.7365 0.3419 0.5792 0.7198 0.7621 0.7657 0.5554 0.5259 0.2051 0.5807 0.7589 0.1812 0.2291 0.7599 0.7648 0.7548 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007380004 -781.982776966454 4.73010 -3.47499 1.25512 -0.52489 1.08155 0.55667 -0.91906 0.29037 -0.62869 1.51011 3.83840 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6309,.1989,.0332;-.6078,-1.1432,-.2442;-.4153,.4732,1.3744;.3636,.8699,-.7342;-1.9625,.7409,-.3912;-2.8169,.0164,-.7127;1.8686,.6032,-.5159;1.4759,.2968,2.4282;4.3879,2.8105,-1.5615;-3.6164,-3.7265,.3943;2.7917,.4427,-.169;3.4738,1.0992,-.538;-3.6918,-.7695,-1.0351;-3.5533,-1.6443,-.5571;2.7384,.4395,.8651;-3.7095,-.9373,-1.9836;4.5764,2.029,-1.0341;5.3689,1.6271,-1.4023;2.4312,.3626,2.3016;2.7588,1.0216,2.9199;-3.1417,-2.9017,.2716;-2.2028,-3.0779,.3731;-2.2712,1.5178,.0876; 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 652.1960940548 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 1.935e-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 0.019 sec Total time needed 0.026 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6309,.1989,.0332;-.6078,-1.1432,-.2442;-.4153,.4732,1.3744;.3636,.8699,-.7342;-1.9625,.7409,-.3912;-2.8169,.0164,-.7127;1.8686,.6032,-.5159;1.4759,.2968,2.4282;4.3879,2.8105,-1.5615;-3.6164,-3.7265,.3943;2.7917,.4427,-.169;3.4738,1.0992,-.538;-3.6918,-.7695,-1.0351;-3.5533,-1.6443,-.5571;2.7384,.4395,.8651;-3.7095,-.9373,-1.9836;4.5764,2.029,-1.0341;5.3689,1.6271,-1.4023;2.4312,.3626,2.3016;2.7588,1.0216,2.9199;-3.1417,-2.9017,.2716;-2.2028,-3.0779,.3731;-2.2712,1.5178,.0876; -782.04711139 652.19609405 -1434.24320545 -2370.44538956 936.20218411 -1559.38434085 777.33722945 2.00605899 45.999986791360 45.999986791360 91.999973582719 -49.272063828692 -4.187914100762 -53.459977929454 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 -685.4841 -685.0750 -684.9107 -535.8025 -535.1401 -534.9804 -534.8679 -534.8258 -534.3319 -195.8098 -39.2337 -38.0013 -37.7956 -36.2623 -35.4841 -35.0861 -34.7689 -34.5440 -34.1886 -22.1435 -21.7975 -21.3947 -21.0854 -20.9690 -20.9216 -20.6282 -20.2388 -19.5639 -18.9015 -18.5473 -17.6483 -17.2849 -16.6473 -16.4682 -16.3871 -16.2396 -16.0305 -15.7114 -15.5736 -15.3440 -14.9768 -14.9316 -14.7771 -14.5851 -14.4522 -14.1127 -0.8456 -0.4824 -0.2358 0.3849 0.8711 1.6594 1.8549 2.2344 2.2978 4.1564 4.3470 4.5797 5.0047 5.6583 5.9054 6.2835 7.0296 8.3372 9.0170 10.3929 11.5306 16.6344 18.0161 18.1574 18.6336 18.8818 19.4967 19.6403 20.3574 20.8831 21.0553 21.5041 22.0745 22.2195 22.5195 22.7032 22.9860 23.3302 23.7705 24.2389 25.1728 25.7816 26.3746 26.7950 27.2764 27.6512 27.9025 28.0623 28.4917 28.7271 29.0544 29.3488 29.6657 30.1755 30.2556 30.6957 30.8298 31.3389 31.6608 32.0924 32.5084 33.2082 33.7803 34.3627 35.0379 36.0060 36.5697 37.0666 39.6360 41.7856 41.8512 42.0931 42.6576 42.9929 43.6795 43.7762 43.8291 43.8859 43.9733 44.0880 44.3781 44.5800 44.6740 45.0726 45.3073 45.4607 45.6483 45.8261 45.9402 46.5098 46.8605 47.2703 47.8711 48.5235 49.0343 49.5953 49.9289 52.3407 56.8211 60.6714 61.0126 61.6197 61.7441 62.6117 64.7342 65.1774 66.6423 67.8713 68.2792 69.0279 69.6866 70.1052 72.5097 73.7632 75.5084 77.7929 78.8438 84.1818 85.3815 85.8741 266.9504 683.5742 684.0337 686.8079 689.6149 692.9938 694.0524 886.6635 887.4608 895.4985 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 0.763865 -0.363535 -0.378951 -0.403501 -0.763760 0.544274 0.526810 0.480312 0.469430 0.464237 -0.876239 0.511925 -0.855298 0.506111 0.515279 0.471681 -0.829005 0.471831 -0.836181 0.466418 -0.837879 0.467125 0.485049 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 4.2361 9.3635 9.3790 9.4035 8.7638 0.4557 0.4732 0.5197 0.5306 0.5358 8.8762 0.4881 8.8553 0.4939 0.4847 0.5283 8.8290 0.5282 8.8362 0.5336 8.8379 0.5329 0.5150 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 0.7639 -0.3635 -0.3790 -0.4035 -0.7638 0.5443 0.5268 0.4803 0.4694 0.4642 -0.8762 0.5119 -0.8553 0.5061 0.5153 0.4717 -0.8290 0.4718 -0.8362 0.4664 -0.8379 0.4671 0.4850 3.5579 1.0476 1.0349 1.0080 1.8752 0.7051 0.7442 0.7705 0.7637 0.7691 1.7188 0.7662 1.7313 0.7676 0.7571 0.7632 1.7391 0.7613 1.7372 0.7672 1.7172 0.7709 0.7501 3.5579 1.0476 1.0349 1.0080 1.8752 0.7051 0.7442 0.7705 0.7637 0.7691 1.7188 0.7662 1.7313 0.7676 0.7571 0.7632 1.7391 0.7613 1.7372 0.7672 1.7172 0.7709 0.7501 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9944 0.9508 0.8098 0.7412 0.1579 0.3568 0.7365 0.3417 0.5794 0.7199 0.7620 0.7656 0.5554 0.5260 0.2051 0.5807 0.7588 0.1811 0.2289 0.7599 0.7648 0.7548 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007378577 -781.982780641298 4.73226 -3.47783 1.25443 -0.51414 1.07511 0.56097 -0.91845 0.29213 -0.62632 1.51015 3.83850 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6316,.195,.0349;-.6089,-1.1462,-.2458;-.4152,.4674,1.377;.3655,.8674,-.7295;-1.9611,.738,-.3881;-2.8165,.0154,-.7089;1.8731,.5997,-.5163;1.4786,.304,2.4282;4.3929,2.8093,-1.5626;-3.6207,-3.7336,.385;2.7961,.4413,-.1686;3.4771,1.0972,-.5401;-3.6959,-.7678,-1.03;-3.558,-1.646,-.5581;2.7412,.4438,.8654;-3.7213,-.9276,-1.9798;4.5796,2.0274,-1.0355;5.3749,1.6268,-1.3992;2.4334,.3741,2.3019;2.755,1.0406,2.9158;-3.1468,-2.9083,.2628;-2.2082,-3.0829,.3682;-2.2681,1.514,.0932; 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 651.9874984779 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 1.933e-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 0.021 sec Total time needed 0.090 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6316,.195,.0349;-.6089,-1.1462,-.2458;-.4152,.4674,1.377;.3655,.8674,-.7295;-1.9611,.738,-.3881;-2.8165,.0154,-.7089;1.8731,.5997,-.5163;1.4786,.304,2.4282;4.3929,2.8093,-1.5626;-3.6207,-3.7336,.385;2.7961,.4413,-.1686;3.4771,1.0972,-.5401;-3.6959,-.7678,-1.03;-3.558,-1.646,-.5581;2.7412,.4438,.8654;-3.7213,-.9276,-1.9798;4.5796,2.0274,-1.0355;5.3749,1.6268,-1.3992;2.4334,.3741,2.3019;2.755,1.0406,2.9158;-3.1468,-2.9083,.2628;-2.2082,-3.0829,.3682;-2.2681,1.514,.0932; -782.04710731 651.98749848 -1434.03460578 -2370.03369559 935.99908981 -1559.38589186 777.33878455 2.00605698 45.999985956626 45.999985956626 91.999971913251 -49.272316527218 -4.187911719696 -53.460228246914 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 -685.4719 -685.0688 -684.9072 -535.8042 -535.1382 -534.9791 -534.8684 -534.8344 -534.3284 -195.8037 -39.2226 -37.9876 -37.7913 -36.2665 -35.4838 -35.0852 -34.7706 -34.5536 -34.1890 -22.1445 -21.7966 -21.3986 -21.0903 -20.9745 -20.9237 -20.6238 -20.2374 -19.5598 -18.8942 -18.5403 -17.6462 -17.2838 -16.6487 -16.4637 -16.3827 -16.2356 -16.0313 -15.7023 -15.5692 -15.3385 -14.9726 -14.9299 -14.7794 -14.5860 -14.4586 -14.1103 -0.8447 -0.4814 -0.2349 0.3837 0.8705 1.6607 1.8529 2.2352 2.3003 4.1594 4.3474 4.5784 5.0062 5.6628 5.9088 6.2799 7.0246 8.3613 9.0037 10.3999 11.5319 16.6328 18.0249 18.1612 18.6337 18.8932 19.4935 19.6336 20.3483 20.8863 21.0509 21.5048 22.0880 22.2201 22.5154 22.7056 22.9852 23.3260 23.7780 24.2260 25.1702 25.7769 26.3798 26.7943 27.2769 27.6566 27.9050 28.0698 28.4887 28.7291 29.0484 29.3506 29.6742 30.1765 30.2556 30.6961 30.8388 31.3525 31.6624 32.0923 32.5139 33.2076 33.7760 34.3494 35.0344 36.0027 36.5717 37.0758 39.6166 41.7874 41.8526 42.0938 42.6543 42.9945 43.6788 43.7781 43.8291 43.8869 43.9794 44.0847 44.3808 44.5801 44.6764 45.0859 45.3074 45.4582 45.6469 45.8301 45.9380 46.4989 46.8574 47.2632 47.8689 48.5199 49.0245 49.5834 49.9400 52.3402 56.8811 60.6811 61.0155 61.6226 61.7467 62.6148 64.7191 65.1854 66.6486 67.8712 68.2743 69.0245 69.6702 70.0966 72.5196 73.7589 75.4714 77.8234 78.8364 84.1380 85.3770 85.8931 266.9579 683.5692 684.0318 686.8112 689.6131 692.9889 694.0484 886.6559 887.4578 895.4867 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 0.763536 -0.363380 -0.379492 -0.404249 -0.762415 0.544341 0.526618 0.480260 0.469485 0.464317 -0.875817 0.511957 -0.855727 0.506315 0.515236 0.471732 -0.829232 0.471895 -0.836030 0.466318 -0.838066 0.467156 0.485243 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 4.2365 9.3634 9.3795 9.4042 8.7624 0.4557 0.4734 0.5197 0.5305 0.5357 8.8758 0.4880 8.8557 0.4937 0.4848 0.5283 8.8292 0.5281 8.8360 0.5337 8.8381 0.5328 0.5148 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 0.7635 -0.3634 -0.3795 -0.4042 -0.7624 0.5443 0.5266 0.4803 0.4695 0.4643 -0.8758 0.5120 -0.8557 0.5063 0.5152 0.4717 -0.8292 0.4719 -0.8360 0.4663 -0.8381 0.4672 0.4852 3.5583 1.0477 1.0341 1.0069 1.8770 0.7051 0.7444 0.7706 0.7637 0.7691 1.7194 0.7662 1.7308 0.7674 0.7571 0.7631 1.7388 0.7613 1.7374 0.7672 1.7170 0.7708 0.7499 3.5583 1.0477 1.0341 1.0069 1.8770 0.7051 0.7444 0.7706 0.7637 0.7691 1.7194 0.7662 1.7308 0.7674 0.7571 0.7631 1.7388 0.7613 1.7374 0.7672 1.7170 0.7708 0.7499 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9947 0.9499 0.8092 0.7431 0.1575 0.3569 0.7364 0.3415 0.5801 0.7199 0.7620 0.7656 0.5555 0.5260 0.2050 0.5806 0.7587 0.1809 0.2290 0.7598 0.7649 0.7548 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007374150 -781.982779089853 4.72826 -3.47974 1.24852 -0.47566 1.05140 0.57575 -0.93595 0.30430 -0.63165 1.51303 3.84582 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6307,.1937,.0359;-.6082,-1.1475,-.2449;-.4146,.4656,1.3782;.3657,.8668,-.7288;-1.9606,.7369,-.3863;-2.8166,.0151,-.7067;1.8741,.5993,-.5159;1.4786,.3068,2.4279;4.3948,2.8081,-1.5641;-3.6229,-3.7361,.3807;2.7971,.4412,-.1683;3.4781,1.0972,-.5398;-3.6972,-.7668,-1.0279;-3.5597,-1.6459,-.5579;2.7423,.4442,.8658;-3.7245,-.9248,-1.9778;4.5813,2.0267,-1.036;5.3766,1.6256,-1.3991;2.4336,.3789,2.3023;2.7533,1.048,2.9141;-3.1485,-2.911,.2591;-2.2099,-3.0861,.3645;-2.2671,1.5131,.0952; 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 651.9029667341 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 1.932e-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 0.016 sec Total time needed 0.107 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6307,.1937,.0359;-.6082,-1.1475,-.2449;-.4146,.4656,1.3782;.3657,.8668,-.7288;-1.9606,.7369,-.3863;-2.8166,.0151,-.7067;1.8741,.5993,-.5159;1.4786,.3068,2.4279;4.3948,2.8081,-1.5641;-3.6229,-3.7361,.3807;2.7971,.4412,-.1683;3.4781,1.0972,-.5398;-3.6972,-.7668,-1.0279;-3.5597,-1.6459,-.5579;2.7423,.4442,.8658;-3.7245,-.9248,-1.9778;4.5813,2.0267,-1.036;5.3766,1.6256,-1.3991;2.4336,.3789,2.3023;2.7533,1.048,2.9141;-3.1485,-2.911,.2591;-2.2099,-3.0861,.3645;-2.2671,1.5131,.0952; -782.04710125 651.90296673 -1433.95006798 -2369.86532016 935.91525218 -1559.38467253 777.33757128 2.00605854 45.999985508787 45.999985508787 91.999971017575 -49.272179494949 -4.187886928825 -53.460066423775 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 -685.4721 -685.0691 -684.9073 -535.8074 -535.1383 -534.9757 -534.8689 -534.8365 -534.3285 -195.8054 -39.2222 -37.9886 -37.7914 -36.2676 -35.4832 -35.0851 -34.7702 -34.5527 -34.1879 -22.1446 -21.7962 -21.3981 -21.0913 -20.9734 -20.9234 -20.6242 -20.2361 -19.5594 -18.8952 -18.5402 -17.6463 -17.2840 -16.6492 -16.4642 -16.3833 -16.2352 -16.0323 -15.7037 -15.5676 -15.3390 -14.9729 -14.9299 -14.7781 -14.5856 -14.4583 -14.1095 -0.8454 -0.4811 -0.2348 0.3835 0.8715 1.6609 1.8506 2.2347 2.2998 4.1591 4.3447 4.5792 5.0045 5.6632 5.9050 6.2764 7.0262 8.3585 9.0044 10.3990 11.5310 16.6335 18.0283 18.1619 18.6351 18.8937 19.4911 19.6331 20.3431 20.8893 21.0525 21.5051 22.0853 22.2204 22.5159 22.7062 22.9856 23.3233 23.7793 24.2250 25.1701 25.7775 26.3793 26.7950 27.2775 27.6586 27.9063 28.0713 28.4900 28.7299 29.0504 29.3538 29.6748 30.1742 30.2554 30.6952 30.8397 31.3535 31.6602 32.0879 32.5097 33.2063 33.7729 34.3425 35.0331 36.0004 36.5755 37.0790 39.6096 41.7928 41.8476 42.0886 42.6528 42.9880 43.6788 43.7775 43.8294 43.8878 43.9789 44.0850 44.3804 44.5800 44.6765 45.0899 45.3062 45.4523 45.6444 45.8273 45.9360 46.4994 46.8613 47.2637 47.8668 48.5193 49.0219 49.5828 49.9406 52.3378 56.8680 60.6791 61.0154 61.6235 61.7446 62.6177 64.7192 65.1896 66.6458 67.8712 68.2702 69.0194 69.6610 70.0922 72.5233 73.7434 75.4604 77.8230 78.8367 84.1448 85.3760 85.8848 266.9545 683.5676 684.0302 686.8095 689.6117 692.9805 694.0496 886.6495 887.4588 895.4882 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 0.763661 -0.363257 -0.379504 -0.404222 -0.762613 0.544348 0.526595 0.480324 0.469473 0.464337 -0.875822 0.511957 -0.855721 0.506318 0.515306 0.471706 -0.829222 0.471892 -0.836150 0.466334 -0.838139 0.467161 0.485239 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 4.2363 9.3633 9.3795 9.4042 8.7626 0.4557 0.4734 0.5197 0.5305 0.5357 8.8758 0.4880 8.8557 0.4937 0.4847 0.5283 8.8292 0.5281 8.8362 0.5337 8.8381 0.5328 0.5148 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 0.7637 -0.3633 -0.3795 -0.4042 -0.7626 0.5443 0.5266 0.4803 0.4695 0.4643 -0.8758 0.5120 -0.8557 0.5063 0.5153 0.4717 -0.8292 0.4719 -0.8362 0.4663 -0.8381 0.4672 0.4852 3.5582 1.0479 1.0341 1.0070 1.8767 0.7051 0.7445 0.7706 0.7637 0.7691 1.7194 0.7662 1.7307 0.7674 0.7571 0.7632 1.7388 0.7613 1.7373 0.7672 1.7168 0.7708 0.7500 3.5582 1.0479 1.0341 1.0070 1.8767 0.7051 0.7445 0.7706 0.7637 0.7691 1.7194 0.7662 1.7307 0.7674 0.7571 0.7632 1.7388 0.7613 1.7373 0.7672 1.7168 0.7708 0.7500 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9949 0.9498 0.8094 0.7427 0.1575 0.3570 0.7364 0.3414 0.5802 0.7197 0.7620 0.7656 0.5555 0.5259 0.2050 0.5807 0.7587 0.1808 0.2290 0.7598 0.7649 0.7549 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007372873 -781.982779420455 4.72134 -3.47479 1.24655 -0.46493 1.04280 0.57787 -0.94607 0.31042 -0.63565 1.51389 3.84801 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.6307,.1937,.0359;-.6082,-1.1475,-.2449;-.4146,.4656,1.3782;.3657,.8668,-.7288;-1.9606,.7369,-.3863;-2.8166,.0151,-.7067;1.8741,.5993,-.5159;1.4786,.3068,2.4279;4.3948,2.8081,-1.5641;-3.6229,-3.7361,.3807;2.7971,.4412,-.1683;3.4781,1.0972,-.5398;-3.6972,-.7668,-1.0279;-3.5597,-1.6459,-.5579;2.7423,.4442,.8658;-3.7245,-.9248,-1.9778;4.5813,2.0267,-1.036;5.3766,1.6256,-1.3991;2.4336,.3789,2.3023;2.7533,1.048,2.9141;-3.1485,-2.911,.2591;-2.2099,-3.0861,.3645;-2.2671,1.5131,.0952; 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 651.9029667341 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 1.932e-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 0.046 sec Total time needed 0.124 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 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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 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