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:-.1834,-.7418,-.2599;-1.0917,-1.6547,.2272;-.8029,.0294,-1.2797;.326,.0838,.714;.9844,-1.4729,-.87;-1.9764,1.0496,-.7589;1.9834,-.9802,-.9733;4.9547,-1.6858,1.2759;-1.7104,3.2067,2.2962;-4.6849,-.8003,.499;3.1412,-.4527,-1.1143;3.1371,.5096,-1.1212;-2.6648,1.4749,-.1858;-2.1779,2.0023,.5503;3.859,-.7532,-.4888;-3.2179,.7056,.2311;-1.3403,2.6786,1.5839;-.6375,2.1347,1.954;5.0738,-1.1555,.4841;5.9152,-1.4171,.1012;-3.85,-.4742,.8493;-3.238,-1.2209,.873;.7734,-2.0451,-1.6174; 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 655.4332114227 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 1.846e-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 0.043 sec Total time needed 0.146 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:-.1834,-.7418,-.2599;-1.0917,-1.6547,.2272;-.8029,.0294,-1.2797;.326,.0838,.714;.9844,-1.4729,-.87;-1.9764,1.0496,-.7589;1.9834,-.9802,-.9733;4.9547,-1.6858,1.2759;-1.7104,3.2067,2.2962;-4.6849,-.8003,.499;3.1412,-.4527,-1.1143;3.1371,.5096,-1.1212;-2.6648,1.4749,-.1858;-2.1779,2.0023,.5503;3.859,-.7532,-.4888;-3.2179,.7056,.2311;-1.3403,2.6786,1.5839;-.6375,2.1347,1.954;5.0738,-1.1555,.4841;5.9152,-1.4171,.1012;-3.85,-.4742,.8493;-3.238,-1.2209,.873;.7734,-2.0451,-1.6174; -782.04723659 655.43321142 -1437.48044801 -2376.55754924 939.07710123 -1559.37386524 777.32662865 2.00607288 45.999974148642 45.999974148642 91.999948297284 -49.268774189926 -4.186198131404 -53.454972321330 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 -685.5655 -685.1666 -685.1105 -535.9503 -535.2336 -535.0231 -535.0014 -534.8926 -534.5363 -195.9774 -39.3613 -38.0987 -37.9449 -36.4226 -35.5712 -35.0161 -34.8469 -34.7779 -34.3622 -21.9040 -21.8185 -21.6447 -21.3456 -20.8604 -20.8414 -20.7503 -20.3669 -19.7541 -18.9910 -18.7042 -17.8465 -17.4322 -16.6942 -16.6817 -16.4701 -16.2947 -16.1758 -15.7939 -15.6687 -15.4902 -15.0842 -14.9284 -14.7914 -14.7687 -14.6696 -14.3108 -0.8995 -0.5684 -0.2402 0.1206 0.7376 1.7172 1.7869 2.0533 2.0776 4.0517 4.1487 4.3911 4.7491 5.3751 5.7421 5.8715 7.1320 7.9709 8.8722 10.2323 11.3624 16.6896 17.6971 17.8933 18.8616 18.9366 19.2396 19.8080 20.2692 20.8339 21.2032 21.6870 21.8984 22.1084 22.4310 22.8831 23.0136 23.1706 23.7871 24.3491 25.1546 25.9921 26.4891 26.8996 27.2446 27.5485 27.7306 28.0642 28.2669 28.5774 28.9500 29.2055 29.3676 29.6397 30.0430 30.4186 30.8617 31.4442 31.7075 31.8840 32.4658 33.0310 33.3625 34.1075 34.5960 35.2962 36.7545 37.6855 38.6311 41.6911 42.0769 42.2226 42.5663 43.1594 43.4928 43.7099 43.8662 43.8879 43.9381 43.9618 44.0946 44.3536 44.4601 44.6292 44.7959 45.2281 45.2724 45.4475 45.6849 45.9525 46.1656 47.1252 48.1724 48.5484 48.7883 49.3867 49.9489 52.4525 56.4641 61.1562 61.3630 61.5000 61.7011 62.9954 63.5858 64.6856 65.9737 67.7225 68.2615 68.5315 68.6495 69.3244 72.4079 73.6974 74.4911 77.3828 78.3515 84.1984 85.2772 85.8244 266.9472 683.4388 683.6619 686.9615 689.0540 692.7432 693.5626 886.4768 887.5127 895.7888 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 0.749047 -0.362889 -0.405052 -0.371204 -0.757169 0.518943 0.548544 0.460727 0.471515 0.471095 -0.873616 0.469307 -0.855866 0.516644 0.499835 0.512131 -0.831185 0.472685 -0.830045 0.462385 -0.835604 0.479581 0.490190 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 4.2510 9.3629 9.4051 9.3712 8.7572 0.4811 0.4515 0.5393 0.5285 0.5289 8.8736 0.5307 8.8559 0.4834 0.5002 0.4879 8.8312 0.5273 8.8300 0.5376 8.8356 0.5204 0.5098 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 0.7490 -0.3629 -0.4051 -0.3712 -0.7572 0.5189 0.5485 0.4607 0.4715 0.4711 -0.8736 0.4693 -0.8559 0.5166 0.4998 0.5121 -0.8312 0.4727 -0.8300 0.4624 -0.8356 0.4796 0.4902 3.5852 1.0524 1.0099 1.0360 1.8883 0.7545 0.7042 0.7710 0.7626 0.7630 1.7010 0.7651 1.7578 0.7572 0.7754 0.7617 1.7384 0.7667 1.7238 0.7693 1.7408 0.7675 0.7447 3.5852 1.0524 1.0099 1.0360 1.8883 0.7545 0.7042 0.7710 0.7626 0.7630 1.7010 0.7651 1.7578 0.7572 0.7754 0.7617 1.7384 0.7667 1.7238 0.7693 1.7408 0.7675 0.7447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.8284 0.9805 0.7189 0.1378 0.3982 0.7326 0.6116 0.2953 0.7698 0.7595 0.7606 0.7611 0.5971 0.5417 0.5315 0.2130 0.1742 0.2277 0.7489 0.7684 0.7290 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 -0.007441562 -781.983850077607 4.76705 -3.77242 0.99463 3.99673 -3.99016 0.00656 2.89292 -2.12474 0.76818 1.25675 3.19440 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:-.1841,-.7436,-.2586;-1.0916,-1.6568,.2291;-.8035,.0263,-1.2793;.3248,.0833,.7141;.9848,-1.4753,-.868;-1.9744,1.0485,-.7585;1.9828,-.9807,-.9732;4.9522,-1.6832,1.2751;-1.7148,3.2021,2.2986;-4.6846,-.7948,.497;3.1399,-.4517,-1.1152;3.1339,.5106,-1.1208;-2.6622,1.4746,-.1852;-2.1743,2.0029,.5498;3.8581,-.7518,-.4901;-3.2154,.7058,.2329;-1.3394,2.6791,1.5847;-.634,2.1381,1.9536;5.0719,-1.1545,.4824;5.9142,-1.4156,.1012;-3.8485,-.4733,.8479;-3.2385,-1.2211,.8682;.775,-2.0477,-1.6156; 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 655.5202021385 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 1.846e-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 0.013 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:-.1841,-.7436,-.2586;-1.0916,-1.6568,.2291;-.8035,.0263,-1.2793;.3248,.0833,.7141;.9848,-1.4753,-.868;-1.9744,1.0485,-.7585;1.9828,-.9807,-.9732;4.9522,-1.6832,1.2751;-1.7148,3.2021,2.2986;-4.6846,-.7948,.497;3.1399,-.4517,-1.1152;3.1339,.5106,-1.1208;-2.6622,1.4746,-.1852;-2.1743,2.0029,.5498;3.8581,-.7518,-.4901;-3.2154,.7058,.2329;-1.3394,2.6791,1.5847;-.634,2.1381,1.9536;5.0719,-1.1545,.4824;5.9142,-1.4156,.1012;-3.8485,-.4733,.8479;-3.2385,-1.2211,.8682;.775,-2.0477,-1.6156; -782.04723924 655.52020214 -1437.56744138 -2376.72689727 939.15945589 -1559.37509271 777.32785347 2.00607129 45.999972851065 45.999972851065 91.999945702130 -49.268950091197 -4.186244000278 -53.455194091475 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 -685.5696 -685.1713 -685.1125 -535.9450 -535.2317 -535.0256 -535.0015 -534.8906 -534.5367 -195.9808 -39.3659 -38.1035 -37.9488 -36.4185 -35.5680 -35.0204 -34.8508 -34.7764 -34.3617 -21.9009 -21.8166 -21.6386 -21.3428 -20.8611 -20.8449 -20.7623 -20.3696 -19.7565 -18.9935 -18.7083 -17.8480 -17.4321 -16.6951 -16.6833 -16.4727 -16.2965 -16.1738 -15.7960 -15.6701 -15.4916 -15.0876 -14.9282 -14.7938 -14.7704 -14.6680 -14.3118 -0.8995 -0.5680 -0.2410 0.1212 0.7381 1.7171 1.7859 2.0573 2.0777 4.0484 4.1512 4.3959 4.7502 5.3733 5.7446 5.8809 7.1354 7.9553 8.8748 10.2331 11.3621 16.6820 17.7015 17.8988 18.8616 18.9370 19.2404 19.8114 20.2682 20.8369 21.1990 21.6854 21.8890 22.1049 22.4300 22.8805 23.0120 23.1678 23.7870 24.3454 25.1540 25.9985 26.4897 26.9035 27.2441 27.5486 27.7313 28.0622 28.2672 28.5794 28.9515 29.2000 29.3633 29.6377 30.0397 30.4181 30.8617 31.4443 31.7126 31.8838 32.4675 33.0279 33.3590 34.1081 34.5915 35.3014 36.7595 37.6727 38.6329 41.6921 42.0772 42.2223 42.5616 43.1601 43.4941 43.7125 43.8644 43.8870 43.9328 43.9608 44.0918 44.3587 44.4588 44.6319 44.7977 45.2272 45.2681 45.4485 45.6906 45.9558 46.1709 47.1242 48.1715 48.5453 48.7946 49.3884 49.9506 52.4482 56.4357 61.1549 61.3753 61.5014 61.6969 63.0066 63.5870 64.6920 65.9730 67.7372 68.2689 68.5316 68.6568 69.3233 72.4313 73.7145 74.5313 77.3628 78.3471 84.2042 85.2755 85.8284 266.9400 683.4432 683.6635 686.9742 689.0607 692.7606 693.5675 886.4795 887.5132 895.7933 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 0.749232 -0.362764 -0.404910 -0.370981 -0.757588 0.518870 0.548363 0.460756 0.471522 0.471146 -0.873591 0.469227 -0.856163 0.516651 0.499879 0.512120 -0.831075 0.472754 -0.830128 0.462464 -0.835597 0.479725 0.490089 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 4.2508 9.3628 9.4049 9.3710 8.7576 0.4811 0.4516 0.5392 0.5285 0.5289 8.8736 0.5308 8.8562 0.4833 0.5001 0.4879 8.8311 0.5272 8.8301 0.5375 8.8356 0.5203 0.5099 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 0.7492 -0.3628 -0.4049 -0.3710 -0.7576 0.5189 0.5484 0.4608 0.4715 0.4711 -0.8736 0.4692 -0.8562 0.5167 0.4999 0.5121 -0.8311 0.4728 -0.8301 0.4625 -0.8356 0.4797 0.4901 3.5849 1.0526 1.0101 1.0363 1.8877 0.7546 0.7043 0.7710 0.7626 0.7630 1.7010 0.7651 1.7573 0.7571 0.7754 0.7616 1.7386 0.7666 1.7238 0.7693 1.7408 0.7674 0.7448 3.5849 1.0526 1.0101 1.0363 1.8877 0.7546 0.7043 0.7710 0.7626 0.7630 1.7010 0.7651 1.7573 0.7571 0.7754 0.7616 1.7386 0.7666 1.7238 0.7693 1.7408 0.7674 0.7448 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9837 0.8286 0.9808 0.7179 0.1378 0.3985 0.7327 0.6116 0.2953 0.7697 0.7595 0.7605 0.7611 0.5970 0.5415 0.5311 0.2131 0.1742 0.2279 0.7488 0.7683 0.7288 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 -0.007443869 -781.983850711679 4.76981 -3.77795 0.99186 4.01562 -4.00320 0.01242 2.88434 -2.11521 0.76913 1.25519 3.19045 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:-.1875,-.7525,-.2534;-1.0929,-1.666,.2369;-.8052,.0108,-1.279;.3196,.0803,.714;.9866,-1.4881,-.8574;-1.9602,1.0473,-.7567;1.9798,-.9856,-.9692;4.9392,-1.671,1.2703;-1.7325,3.1825,2.3093;-4.6842,-.7708,.4875;3.1322,-.4466,-1.1203;3.1168,.5158,-1.1204;-2.6471,1.4744,-.183;-2.1581,1.9981,.556;3.8546,-.7443,-.4988;-3.2045,.7044,.2305;-1.3342,2.6831,1.5891;-.6192,2.1529,1.9546;5.0631,-1.1468,.4753;5.9081,-1.4077,.1003;-3.8427,-.4669,.8399;-3.2412,-1.2208,.8509;.7821,-2.0613,-1.6059; 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 655.9132755737 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 1.846e-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 0.019 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:1,2,3,4,11,5,7;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:-.1875,-.7525,-.2534;-1.0929,-1.666,.2369;-.8052,.0108,-1.279;.3196,.0803,.714;.9866,-1.4881,-.8574;-1.9602,1.0473,-.7567;1.9798,-.9856,-.9692;4.9392,-1.671,1.2703;-1.7325,3.1825,2.3093;-4.6842,-.7708,.4875;3.1322,-.4466,-1.1203;3.1168,.5158,-1.1204;-2.6471,1.4744,-.183;-2.1581,1.9981,.556;3.8546,-.7443,-.4988;-3.2045,.7044,.2305;-1.3342,2.6831,1.5891;-.6192,2.1529,1.9546;5.0631,-1.1468,.4753;5.9081,-1.4077,.1003;-3.8427,-.4669,.8399;-3.2412,-1.2208,.8509;.7821,-2.0613,-1.6059; -782.04724101 655.91327557 -1437.96051658 -2377.49610300 939.53558642 -1559.37631630 777.32907529 2.00606971 45.999965851424 45.999965851424 91.999931702847 -49.268922636754 -4.186380715010 -53.455303351764 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 -685.5902 -685.1916 -685.1231 -535.9088 -535.2153 -535.0402 -535.0320 -534.8782 -534.5446 -195.9929 -39.3848 -38.1234 -37.9661 -36.3953 -35.5526 -35.0413 -34.8656 -34.7697 -34.3592 -21.8856 -21.8011 -21.6108 -21.3290 -20.8655 -20.8529 -20.8086 -20.3812 -19.7662 -19.0033 -18.7253 -17.8519 -17.4316 -16.7002 -16.6902 -16.4838 -16.3044 -16.1658 -15.8052 -15.6763 -15.4975 -15.1033 -14.9268 -14.8116 -14.7831 -14.6585 -14.3188 -0.9033 -0.5685 -0.2535 0.1224 0.7399 1.7110 1.7780 2.0589 2.0749 4.0296 4.1621 4.4155 4.7514 5.3615 5.7527 5.9141 7.1461 7.8952 8.8847 10.2370 11.3596 16.6541 17.7177 17.9135 18.8640 18.9430 19.2510 19.8306 20.2631 20.8509 21.1793 21.6781 21.8481 22.0674 22.4265 22.8736 22.9999 23.1576 23.7849 24.3250 25.1542 26.0249 26.4843 26.9129 27.2377 27.5207 27.7418 28.0636 28.2676 28.5850 28.9671 29.1762 29.3480 29.6295 30.0264 30.4186 30.8549 31.4393 31.7185 31.8847 32.4778 33.0027 33.3435 34.1054 34.5591 35.3097 36.7826 37.6198 38.6238 41.6995 42.0809 42.2218 42.5405 43.1692 43.5014 43.7194 43.8510 43.8801 43.9060 43.9525 44.0731 44.3821 44.4529 44.6378 44.8020 45.2218 45.2492 45.4516 45.7131 45.9721 46.1960 47.1218 48.1675 48.5439 48.8277 49.3917 49.9575 52.4337 56.3270 61.1364 61.3981 61.5005 61.6791 63.0518 63.5973 64.7163 65.9736 67.7840 68.2672 68.5273 68.6602 69.3088 72.5121 73.7680 74.6804 77.2795 78.3272 84.2283 85.2625 85.8456 266.9141 683.4469 683.6663 687.0340 689.0901 692.8560 693.5892 886.4835 887.5119 895.8120 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 0.749911 -0.362142 -0.404538 -0.370450 -0.758817 0.518459 0.547493 0.460890 0.471449 0.471607 -0.873489 0.468923 -0.856794 0.516163 0.499898 0.511845 -0.829825 0.472818 -0.830428 0.462785 -0.835935 0.480574 0.489604 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 4.2501 9.3621 9.4045 9.3704 8.7588 0.4815 0.4525 0.5391 0.5286 0.5284 8.8735 0.5311 8.8568 0.4838 0.5001 0.4882 8.8298 0.5272 8.8304 0.5372 8.8359 0.5194 0.5104 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 0.7499 -0.3621 -0.4045 -0.3704 -0.7588 0.5185 0.5475 0.4609 0.4714 0.4716 -0.8735 0.4689 -0.8568 0.5162 0.4999 0.5118 -0.8298 0.4728 -0.8304 0.4628 -0.8359 0.4806 0.4896 3.5840 1.0536 1.0107 1.0370 1.8862 0.7548 0.7053 0.7709 0.7626 0.7626 1.7010 0.7654 1.7560 0.7573 0.7753 0.7614 1.7403 0.7664 1.7235 0.7691 1.7407 0.7668 0.7452 3.5840 1.0536 1.0107 1.0370 1.8862 0.7548 0.7053 0.7709 0.7626 0.7626 1.7010 0.7654 1.7560 0.7573 0.7753 0.7614 1.7403 0.7664 1.7235 0.7691 1.7407 0.7668 0.7452 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9843 0.8293 0.9818 0.7144 0.1374 0.3997 0.7332 0.6123 0.2952 0.7696 0.7595 0.7600 0.7613 0.5967 0.5403 0.5297 0.2144 0.1743 0.2292 0.7490 0.7680 0.7278 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 -0.007454536 -781.983825411802 4.78112 -3.80586 0.97526 4.09413 -4.07033 0.02380 2.85655 -2.07742 0.77913 1.24850 3.17343 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:-.1874,-.7542,-.2532;-1.0929,-1.6667,.2385;-.8051,.007,-1.2803;.3194,.0807,.7129;.9868,-1.4904,-.8555;-1.9591,1.0459,-.7573;1.9786,-.9861,-.9698;4.9377,-1.6693,1.2697;-1.7332,3.1795,2.3117;-4.6841,-.7688,.4847;3.1307,-.4458,-1.121;3.1143,.5164,-1.1216;-2.6445,1.475,-.1833;-2.1541,2.0018,.5527;3.853,-.7421,-.4985;-3.2014,.7065,.2341;-1.3339,2.6828,1.5912;-.619,2.1524,1.9569;5.0621,-1.1448,.475;5.9068,-1.4064,.0997;-3.8423,-.4663,.838;-3.2419,-1.2216,.849;.782,-2.0646,-1.6031; 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 655.9472259057 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 1.845e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.030 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:-.1874,-.7542,-.2532;-1.0929,-1.6667,.2385;-.8051,.007,-1.2803;.3194,.0807,.7129;.9868,-1.4904,-.8555;-1.9591,1.0459,-.7573;1.9786,-.9861,-.9698;4.9377,-1.6693,1.2697;-1.7332,3.1795,2.3117;-4.6841,-.7688,.4847;3.1307,-.4458,-1.121;3.1143,.5164,-1.1216;-2.6445,1.475,-.1833;-2.1541,2.0018,.5527;3.853,-.7421,-.4985;-3.2014,.7065,.2341;-1.3339,2.6828,1.5912;-.619,2.1524,1.9569;5.0621,-1.1448,.475;5.9068,-1.4064,.0997;-3.8423,-.4663,.838;-3.2419,-1.2216,.849;.782,-2.0646,-1.6031; -782.04724669 655.94722591 -1437.99447260 -2377.56326442 939.56879182 -1559.37616708 777.32892039 2.00606992 45.999964967447 45.999964967447 91.999929934895 -49.268912828283 -4.186372999943 -53.455285828225 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 -685.5851 -685.1898 -685.1246 -535.9178 -535.2253 -535.0417 -535.0253 -534.8786 -534.5419 -195.9931 -39.3833 -38.1205 -37.9666 -36.3967 -35.5568 -35.0417 -34.8652 -34.7714 -34.3590 -21.8879 -21.8021 -21.6144 -21.3328 -20.8679 -20.8527 -20.8017 -20.3799 -19.7662 -19.0029 -18.7244 -17.8531 -17.4323 -16.7014 -16.6914 -16.4832 -16.3044 -16.1675 -15.8050 -15.6764 -15.4984 -15.1027 -14.9299 -14.8104 -14.7822 -14.6597 -14.3174 -0.9034 -0.5681 -0.2536 0.1215 0.7396 1.7120 1.7769 2.0564 2.0753 4.0268 4.1617 4.4159 4.7482 5.3620 5.7514 5.9136 7.1443 7.8976 8.8837 10.2340 11.3587 16.6563 17.7205 17.9194 18.8632 18.9399 19.2497 19.8280 20.2583 20.8490 21.1807 21.6782 21.8585 22.0680 22.4264 22.8712 23.0014 23.1578 23.7850 24.3188 25.1551 26.0281 26.4830 26.9179 27.2406 27.5314 27.7403 28.0605 28.2677 28.5870 28.9664 29.1725 29.3428 29.6298 30.0260 30.4221 30.8505 31.4374 31.7250 31.8805 32.4774 33.0048 33.3388 34.1065 34.5581 35.3100 36.7763 37.6122 38.6228 41.6969 42.0820 42.2201 42.5369 43.1618 43.5008 43.7202 43.8529 43.8826 43.9054 43.9563 44.0697 44.3843 44.4540 44.6371 44.8014 45.2190 45.2434 45.4495 45.7108 45.9714 46.1969 47.1171 48.1657 48.5386 48.8277 49.3933 49.9609 52.4364 56.3377 61.1417 61.3905 61.5013 61.6856 63.0489 63.6011 64.7248 65.9744 67.7844 68.2676 68.5287 68.6577 69.3034 72.5044 73.7557 74.6860 77.2734 78.3358 84.2285 85.2594 85.8460 266.9154 683.4460 683.6662 687.0271 689.0898 692.8466 693.5869 886.4849 887.5123 895.8137 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 0.749678 -0.362078 -0.404522 -0.370649 -0.758632 0.518505 0.547527 0.460833 0.471446 0.471578 -0.873516 0.468897 -0.857154 0.516438 0.499863 0.512047 -0.829963 0.472852 -0.830328 0.462766 -0.835837 0.480538 0.489709 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 4.2503 9.3621 9.4045 9.3706 8.7586 0.4815 0.4525 0.5392 0.5286 0.5284 8.8735 0.5311 8.8572 0.4836 0.5001 0.4880 8.8300 0.5271 8.8303 0.5372 8.8358 0.5195 0.5103 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 0.7497 -0.3621 -0.4045 -0.3706 -0.7586 0.5185 0.5475 0.4608 0.4714 0.4716 -0.8735 0.4689 -0.8572 0.5164 0.4999 0.5120 -0.8300 0.4729 -0.8303 0.4628 -0.8358 0.4805 0.4897 3.5844 1.0537 1.0108 1.0368 1.8865 0.7548 0.7052 0.7709 0.7626 0.7626 1.7010 0.7654 1.7558 0.7571 0.7753 0.7612 1.7401 0.7664 1.7236 0.7691 1.7407 0.7669 0.7451 3.5844 1.0537 1.0108 1.0368 1.8865 0.7548 0.7052 0.7709 0.7626 0.7626 1.7010 0.7654 1.7558 0.7571 0.7753 0.7612 1.7401 0.7664 1.7236 0.7691 1.7407 0.7669 0.7451 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9844 0.8294 0.9815 0.7147 0.1374 0.3998 0.7331 0.6122 0.2951 0.7696 0.7595 0.7600 0.7614 0.5968 0.5402 0.5295 0.2142 0.1744 0.2291 0.7491 0.7680 0.7278 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 -0.007455024 -781.983825145139 4.77903 -3.80709 0.97195 4.10678 -4.08127 0.02551 2.85708 -2.07785 0.77923 1.24601 3.16710 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:-.187,-.7572,-.254;-1.093,-1.6675,.2407;-.8045,-.0002,-1.2847;.3187,.0823,.7096;.9869,-1.4948,-.8513;-1.9544,1.0469,-.7589;1.9762,-.988,-.9695;4.9348,-1.6655,1.2686;-1.733,3.1743,2.3172;-4.6837,-.766,.481;3.1274,-.4446,-1.1226;3.109,.5175,-1.1242;-2.6384,1.4767,-.1844;-2.1487,2.0021,.553;3.8504,-.7385,-.4996;-3.1973,.7082,.2313;-1.3328,2.6822,1.5958;-.6183,2.1513,1.9618;5.0602,-1.1396,.4749;5.9041,-1.4029,.099;-3.842,-.4632,.835;-3.2433,-1.2204,.8479;.7812,-2.072,-1.5964; 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 656.0181675230 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 1.842e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.049 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:-.187,-.7572,-.254;-1.093,-1.6675,.2407;-.8045,-.0002,-1.2847;.3187,.0823,.7096;.9869,-1.4948,-.8513;-1.9544,1.0469,-.7589;1.9762,-.988,-.9695;4.9348,-1.6655,1.2686;-1.733,3.1743,2.3172;-4.6837,-.766,.481;3.1274,-.4446,-1.1226;3.109,.5175,-1.1242;-2.6384,1.4767,-.1844;-2.1487,2.0021,.553;3.8504,-.7385,-.4996;-3.1973,.7082,.2313;-1.3328,2.6822,1.5958;-.6183,2.1513,1.9618;5.0602,-1.1396,.4749;5.9041,-1.4029,.099;-3.842,-.4632,.835;-3.2433,-1.2204,.8479;.7812,-2.072,-1.5964; -782.04725477 656.01816752 -1438.06542229 -2377.70161266 939.63619036 -1559.37732692 777.33007215 2.00606844 45.999964019549 45.999964019549 91.999928039097 -49.269002162565 -4.186351798643 -53.455353961207 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 -685.5795 -685.1876 -685.1253 -535.9252 -535.2351 -535.0401 -535.0291 -534.8780 -534.5414 -195.9908 -39.3786 -38.1137 -37.9652 -36.4010 -35.5658 -35.0462 -34.8689 -34.7755 -34.3598 -21.8933 -21.8028 -21.6250 -21.3413 -20.8681 -20.8503 -20.7924 -20.3773 -19.7650 -19.0006 -18.7208 -17.8531 -17.4344 -16.7059 -16.6933 -16.4826 -16.3041 -16.1729 -15.8040 -15.6764 -15.4998 -15.1009 -14.9354 -14.8124 -14.7841 -14.6622 -14.3162 -0.9029 -0.5679 -0.2537 0.1189 0.7384 1.7115 1.7751 2.0489 2.0751 4.0221 4.1612 4.4145 4.7447 5.3620 5.7462 5.9060 7.1397 7.9133 8.8797 10.2276 11.3552 16.6673 17.7198 17.9175 18.8615 18.9388 19.2512 19.8259 20.2489 20.8453 21.1842 21.6795 21.8828 22.0763 22.4265 22.8703 23.0034 23.1674 23.7841 24.3052 25.1593 26.0307 26.4795 26.9226 27.2407 27.5319 27.7400 28.0613 28.2663 28.5869 28.9714 29.1684 29.3403 29.6322 30.0262 30.4315 30.8370 31.4334 31.7270 31.8728 32.4770 33.0038 33.3330 34.1055 34.5482 35.2991 36.7730 37.6069 38.6053 41.6941 42.0841 42.2182 42.5316 43.1534 43.5009 43.7164 43.8532 43.8831 43.9055 43.9487 44.0614 44.3833 44.4549 44.6320 44.7983 45.2137 45.2342 45.4450 45.7039 45.9711 46.1992 47.1119 48.1649 48.5393 48.8299 49.3939 49.9647 52.4470 56.3810 61.1522 61.3798 61.5008 61.7032 63.0357 63.6042 64.7330 65.9760 67.7671 68.2706 68.5306 68.6554 69.2910 72.4833 73.7028 74.6745 77.2760 78.3612 84.2231 85.2497 85.8435 266.9236 683.4392 683.6649 687.0235 689.0910 692.8373 693.5854 886.4777 887.5090 895.8121 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 0.749141 -0.362047 -0.404773 -0.371409 -0.757621 0.518554 0.547630 0.460734 0.471351 0.471537 -0.873563 0.468896 -0.857058 0.516614 0.499716 0.512138 -0.829780 0.472721 -0.830162 0.462699 -0.835713 0.480473 0.489924 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 4.2509 9.3620 9.4048 9.3714 8.7576 0.4814 0.4524 0.5393 0.5286 0.5285 8.8736 0.5311 8.8571 0.4834 0.5003 0.4879 8.8298 0.5273 8.8302 0.5373 8.8357 0.5195 0.5101 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 0.7491 -0.3620 -0.4048 -0.3714 -0.7576 0.5186 0.5476 0.4607 0.4714 0.4715 -0.8736 0.4689 -0.8571 0.5166 0.4997 0.5121 -0.8298 0.4727 -0.8302 0.4627 -0.8357 0.4805 0.4899 3.5853 1.0537 1.0105 1.0357 1.8879 0.7548 0.7052 0.7710 0.7626 0.7627 1.7010 0.7654 1.7560 0.7570 0.7754 0.7610 1.7404 0.7665 1.7237 0.7691 1.7409 0.7669 0.7449 3.5853 1.0537 1.0105 1.0357 1.8879 0.7548 0.7052 0.7710 0.7626 0.7627 1.7010 0.7654 1.7560 0.7570 0.7754 0.7610 1.7404 0.7665 1.7237 0.7691 1.7409 0.7669 0.7449 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9846 0.8295 0.9805 0.7163 0.1371 0.4000 0.7329 0.6125 0.2949 0.7697 0.7596 0.7601 0.7614 0.5969 0.5401 0.5294 0.2141 0.1743 0.2290 0.7493 0.7681 0.7279 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 -0.007456114 -781.983817056390 4.77526 -3.80964 0.96562 4.12015 -4.10116 0.01899 2.86866 -2.08810 0.78056 1.24180 3.15639 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:-.1877,-.7594,-.2546;-1.0941,-1.6683,.2422;-.8045,-.006,-1.2884;.3167,.0842,.7066;.9868,-1.4991,-.8469;-1.9504,1.0477,-.7605;1.9747,-.9912,-.9673;4.9319,-1.6607,1.2678;-1.7355,3.167,2.3237;-4.6823,-.7622,.4766;3.1243,-.4441,-1.1246;3.1035,.518,-1.127;-2.6329,1.4781,-.185;-2.143,2.0017,.5536;3.8485,-.7356,-.502;-3.1935,.7103,.2295;-1.3305,2.6814,1.5996;-.616,2.1501,1.9651;5.0579,-1.1345,.4744;5.9017,-1.3986,.0987;-3.841,-.4598,.8321;-3.2434,-1.2179,.8466;.7814,-2.0797,-1.5897; 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 656.1306106333 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 1.841e-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 0.011 sec Total time needed 0.018 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:-.1877,-.7594,-.2546;-1.0941,-1.6683,.2422;-.8045,-.006,-1.2884;.3167,.0842,.7066;.9868,-1.4991,-.8469;-1.9504,1.0477,-.7605;1.9747,-.9912,-.9673;4.9319,-1.6607,1.2678;-1.7355,3.167,2.3237;-4.6823,-.7622,.4766;3.1243,-.4441,-1.1246;3.1035,.518,-1.127;-2.6329,1.4781,-.185;-2.143,2.0017,.5536;3.8485,-.7356,-.502;-3.1935,.7103,.2295;-1.3305,2.6814,1.5996;-.616,2.1501,1.9651;5.0579,-1.1345,.4744;5.9017,-1.3986,.0987;-3.841,-.4598,.8321;-3.2434,-1.2179,.8466;.7814,-2.0797,-1.5897; -782.04727533 656.13061063 -1438.17788596 -2377.92284857 939.74496261 -1559.37623516 777.32895983 2.00606991 45.999963795161 45.999963795161 91.999927590323 -49.268781096252 -4.186329001704 -53.455110097957 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 -685.5773 -685.1890 -685.1277 -535.9280 -535.2428 -535.0479 -535.0294 -534.8771 -534.5414 -195.9930 -39.3780 -38.1114 -37.9671 -36.4042 -35.5703 -35.0461 -34.8696 -34.7778 -34.3602 -21.8957 -21.8027 -21.6303 -21.3476 -20.8641 -20.8485 -20.7921 -20.3766 -19.7658 -19.0002 -18.7213 -17.8521 -17.4359 -16.7083 -16.6947 -16.4833 -16.3057 -16.1765 -15.8048 -15.6780 -15.5022 -15.1021 -14.9396 -14.8145 -14.7851 -14.6628 -14.3163 -0.9055 -0.5689 -0.2565 0.1163 0.7364 1.7053 1.7701 2.0467 2.0742 4.0168 4.1621 4.4162 4.7438 5.3616 5.7432 5.9047 7.1354 7.9152 8.8764 10.2223 11.3505 16.6741 17.7192 17.9149 18.8618 18.9388 19.2541 19.8278 20.2438 20.8452 21.1828 21.6754 21.8788 22.0778 22.4253 22.8693 23.0017 23.1711 23.7835 24.2955 25.1627 26.0376 26.4772 26.9232 27.2411 27.5253 27.7393 28.0609 28.2654 28.5833 28.9766 29.1635 29.3379 29.6290 30.0280 30.4372 30.8260 31.4275 31.7298 31.8683 32.4777 33.0019 33.3308 34.1032 34.5427 35.2938 36.7723 37.6080 38.5911 41.6927 42.0845 42.2148 42.5246 43.1481 43.5009 43.7160 43.8520 43.8810 43.9042 43.9451 44.0565 44.3806 44.4547 44.6287 44.7958 45.2101 45.2244 45.4419 45.7045 45.9737 46.2037 47.1089 48.1629 48.5420 48.8385 49.3910 49.9656 52.4528 56.3936 61.1390 61.3776 61.4997 61.7102 63.0288 63.5995 64.7332 65.9747 67.7499 68.2627 68.5305 68.6434 69.2777 72.4851 73.6718 74.6869 77.2704 78.3674 84.2211 85.2374 85.8442 266.9235 683.4340 683.6640 687.0278 689.0930 692.8381 693.5828 886.4747 887.5018 895.8124 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 0.748977 -0.362061 -0.404788 -0.371831 -0.757297 0.518601 0.547612 0.460673 0.471322 0.471527 -0.873546 0.468900 -0.857002 0.516628 0.499595 0.512153 -0.829604 0.472689 -0.830076 0.462664 -0.835686 0.480475 0.490074 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 4.2510 9.3621 9.4048 9.3718 8.7573 0.4814 0.4524 0.5393 0.5287 0.5285 8.8735 0.5311 8.8570 0.4834 0.5004 0.4878 8.8296 0.5273 8.8301 0.5373 8.8357 0.5195 0.5099 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 0.7490 -0.3621 -0.4048 -0.3718 -0.7573 0.5186 0.5476 0.4607 0.4713 0.4715 -0.8735 0.4689 -0.8570 0.5166 0.4996 0.5122 -0.8296 0.4727 -0.8301 0.4627 -0.8357 0.4805 0.4901 3.5856 1.0537 1.0105 1.0352 1.8884 0.7548 0.7052 0.7710 0.7626 0.7627 1.7010 0.7654 1.7560 0.7570 0.7755 0.7610 1.7407 0.7665 1.7238 0.7691 1.7410 0.7669 0.7448 3.5856 1.0537 1.0105 1.0352 1.8884 0.7548 0.7052 0.7710 0.7626 0.7627 1.7010 0.7654 1.7560 0.7570 0.7755 0.7610 1.7407 0.7665 1.7238 0.7691 1.7410 0.7669 0.7448 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9846 0.8299 0.9798 0.7168 0.1368 0.4001 0.7328 0.6128 0.2948 0.7698 0.7597 0.7601 0.7614 0.5971 0.5399 0.5294 0.2143 0.1743 0.2290 0.7493 0.7681 0.7279 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 -0.007459157 -781.983807509561 4.77952 -3.81802 0.96150 4.12982 -4.11670 0.01311 2.88123 -2.09655 0.78468 1.24112 3.15467 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:-.189,-.7601,-.2558;-1.0953,-1.6676,.2441;-.8053,-.0111,-1.293;.3144,.0885,.7019;.9862,-1.5025,-.8429;-1.9465,1.0501,-.7628;1.9725,-.9931,-.9682;4.9304,-1.6558,1.268;-1.7351,3.1604,2.3296;-4.68,-.7596,.4723;3.1218,-.4451,-1.1264;3.0994,.517,-1.1317;-2.6281,1.4799,-.1861;-2.1389,1.9996,.5554;3.8455,-.7333,-.502;-3.191,.7122,.2247;-1.3282,2.6773,1.6045;-.6142,2.145,1.9697;5.0559,-1.1292,.4748;5.8996,-1.3931,.0987;-3.8401,-.456,.8298;-3.2423,-1.2135,.8471;.7808,-2.089,-1.5811; 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 656.2829762105 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 1.840e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.238 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:-.189,-.7601,-.2558;-1.0953,-1.6676,.2441;-.8053,-.0111,-1.293;.3144,.0885,.7019;.9862,-1.5025,-.8429;-1.9465,1.0501,-.7628;1.9725,-.9931,-.9682;4.9304,-1.6558,1.268;-1.7351,3.1604,2.3296;-4.68,-.7596,.4723;3.1218,-.4451,-1.1264;3.0994,.517,-1.1317;-2.6281,1.4799,-.1861;-2.1389,1.9996,.5554;3.8455,-.7333,-.502;-3.191,.7122,.2247;-1.3282,2.6773,1.6045;-.6142,2.145,1.9697;5.0559,-1.1292,.4748;5.8996,-1.3931,.0987;-3.8401,-.456,.8298;-3.2423,-1.2135,.8471;.7808,-2.089,-1.5811; -782.04730743 656.28297621 -1438.33028364 -2378.22162351 939.89133987 -1559.37626003 777.32895260 2.00606996 45.999966034171 45.999966034171 91.999932068342 -49.268754300806 -4.186324266470 -53.455078567276 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 -685.5761 -685.1924 -685.1318 -535.9318 -535.2498 -535.0471 -535.0289 -534.8763 -534.5409 -195.9966 -39.3789 -38.1106 -37.9707 -36.4098 -35.5745 -35.0453 -34.8705 -34.7798 -34.3607 -21.8985 -21.8039 -21.6362 -21.3549 -20.8617 -20.8479 -20.7934 -20.3753 -19.7677 -19.0008 -18.7236 -17.8509 -17.4367 -16.7097 -16.6953 -16.4844 -16.3089 -16.1795 -15.8073 -15.6809 -15.5051 -15.1049 -14.9434 -14.8144 -14.7856 -14.6647 -14.3156 -0.9054 -0.5689 -0.2551 0.1142 0.7345 1.7018 1.7685 2.0469 2.0742 4.0131 4.1614 4.4175 4.7435 5.3605 5.7380 5.9021 7.1336 7.9140 8.8738 10.2166 11.3444 16.6857 17.7153 17.9043 18.8640 18.9402 19.2545 19.8281 20.2403 20.8454 21.1836 21.6745 21.8778 22.0811 22.4235 22.8670 23.0032 23.1786 23.7839 24.2860 25.1654 26.0450 26.4772 26.9271 27.2411 27.5160 27.7329 28.0615 28.2614 28.5790 28.9828 29.1614 29.3420 29.6257 30.0325 30.4453 30.8126 31.4184 31.7316 31.8589 32.4786 33.0030 33.3329 34.0988 34.5447 35.2894 36.7802 37.6144 38.5753 41.6930 42.0838 42.2108 42.5167 43.1446 43.5000 43.7114 43.8494 43.8816 43.9050 43.9398 44.0566 44.3731 44.4546 44.6255 44.7964 45.2086 45.2114 45.4393 45.7047 45.9774 46.2077 47.1045 48.1622 48.5454 48.8461 49.3881 49.9664 52.4580 56.3987 61.1380 61.3834 61.5002 61.7230 63.0199 63.5907 64.7354 65.9672 67.7270 68.2650 68.5319 68.6412 69.2673 72.4842 73.6286 74.6979 77.2602 78.3732 84.2206 85.2233 85.8444 266.9213 683.4318 683.6635 687.0366 689.0948 692.8354 693.5804 886.4735 887.4914 895.8129 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 0.748906 -0.362212 -0.404699 -0.372163 -0.757109 0.518675 0.547618 0.460609 0.471279 0.471482 -0.873500 0.468888 -0.856769 0.516666 0.499522 0.512083 -0.829534 0.472675 -0.830002 0.462625 -0.835656 0.480440 0.490174 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 4.2511 9.3622 9.4047 9.3722 8.7571 0.4813 0.4524 0.5394 0.5287 0.5285 8.8735 0.5311 8.8568 0.4833 0.5005 0.4879 8.8295 0.5273 8.8300 0.5374 8.8357 0.5196 0.5098 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 0.7489 -0.3622 -0.4047 -0.3722 -0.7571 0.5187 0.5476 0.4606 0.4713 0.4715 -0.8735 0.4689 -0.8568 0.5167 0.4995 0.5121 -0.8295 0.4727 -0.8300 0.4626 -0.8357 0.4804 0.4902 3.5859 1.0535 1.0107 1.0348 1.8888 0.7547 0.7052 0.7711 0.7627 0.7627 1.7011 0.7654 1.7562 0.7570 0.7756 0.7612 1.7408 0.7665 1.7238 0.7692 1.7411 0.7669 0.7447 3.5859 1.0535 1.0107 1.0348 1.8888 0.7547 0.7052 0.7711 0.7627 0.7627 1.7011 0.7654 1.7562 0.7570 0.7756 0.7612 1.7408 0.7665 1.7238 0.7692 1.7411 0.7669 0.7447 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9842 0.8305 0.9792 0.7171 0.1364 0.4002 0.7327 0.6131 0.2947 0.7698 0.7597 0.7602 0.7614 0.5972 0.5397 0.5294 0.2145 0.1743 0.2291 0.7493 0.7682 0.7279 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 -0.007463175 -781.983798750805 4.78933 -3.82854 0.96079 4.12715 -4.12065 0.00650 2.89747 -2.11072 0.78675 1.24182 3.15647 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:-.1906,-.7585,-.2569;-1.0975,-1.6651,.2437;-.8055,-.0112,-1.2958;.3122,.092,.6995;.9851,-1.5033,-.8405;-1.9461,1.0518,-.7648;1.9722,-.9958,-.966;4.9303,-1.6519,1.2691;-1.7331,3.1561,2.3326;-4.6783,-.7592,.4698;3.1207,-.4472,-1.1282;3.0977,.5149,-1.1355;-2.6269,1.4814,-.1871;-2.1369,1.9995,.555;3.8455,-.734,-.5046;-3.1902,.7142,.2236;-1.3269,2.6726,1.6076;-.6139,2.1387,1.9723;5.0553,-1.1256,.4756;5.8993,-1.3889,.0997;-3.8396,-.4543,.8289;-3.2407,-1.2109,.8479;.7804,-2.0942,-1.5753; 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 656.4069118250 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 1.842e-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 0.044 sec Total time needed 0.051 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:-.1906,-.7585,-.2569;-1.0975,-1.6651,.2437;-.8055,-.0112,-1.2958;.3122,.092,.6995;.9851,-1.5033,-.8405;-1.9461,1.0518,-.7648;1.9722,-.9958,-.966;4.9303,-1.6519,1.2691;-1.7331,3.1561,2.3326;-4.6783,-.7592,.4698;3.1207,-.4472,-1.1282;3.0977,.5149,-1.1355;-2.6269,1.4814,-.1871;-2.1369,1.9995,.555;3.8455,-.734,-.5046;-3.1902,.7142,.2236;-1.3269,2.6726,1.6076;-.6139,2.1387,1.9723;5.0553,-1.1256,.4756;5.8993,-1.3889,.0997;-3.8396,-.4543,.8289;-3.2407,-1.2109,.8479;.7804,-2.0942,-1.5753; -782.04734968 656.40691183 -1438.45426151 -2378.46557839 940.01131688 -1559.37625474 777.32890505 2.00607007 45.999968501359 45.999968501359 91.999937002718 -49.268792850903 -4.186335808934 -53.455128659837 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 -685.5763 -685.1960 -685.1349 -535.9359 -535.2505 -535.0423 -535.0257 -534.8773 -534.5421 -195.9997 -39.3814 -38.1124 -37.9744 -36.4132 -35.5750 -35.0428 -34.8688 -34.7804 -34.3619 -21.8999 -21.8042 -21.6390 -21.3592 -20.8623 -20.8490 -20.7921 -20.3759 -19.7699 -19.0026 -18.7271 -17.8507 -17.4377 -16.7095 -16.6944 -16.4853 -16.3125 -16.1802 -15.8096 -15.6834 -15.5075 -15.1077 -14.9436 -14.8115 -14.7840 -14.6656 -14.3168 -0.9033 -0.5697 -0.2510 0.1132 0.7337 1.7024 1.7708 2.0499 2.0729 4.0130 4.1624 4.4177 4.7438 5.3592 5.7345 5.8997 7.1315 7.9104 8.8735 10.2148 11.3412 16.6952 17.7082 17.8957 18.8668 18.9409 19.2570 19.8334 20.2437 20.8473 21.1821 21.6734 21.8800 22.0828 22.4212 22.8653 23.0002 23.1819 23.7845 24.2877 25.1689 26.0551 26.4788 26.9224 27.2420 27.5129 27.7296 28.0597 28.2643 28.5751 28.9848 29.1611 29.3454 29.6187 30.0384 30.4467 30.8058 31.4112 31.7367 31.8565 32.4796 33.0085 33.3402 34.0995 34.5521 35.2879 36.7789 37.6397 38.5670 41.6931 42.0838 42.2105 42.5159 43.1441 43.4968 43.7126 43.8499 43.8794 43.9072 43.9410 44.0612 44.3613 44.4529 44.6227 44.7963 45.2067 45.2105 45.4378 45.7066 45.9787 46.2095 47.1083 48.1618 48.5486 48.8475 49.3841 49.9633 52.4618 56.3916 61.1460 61.3884 61.4986 61.7267 63.0158 63.5811 64.7283 65.9630 67.7168 68.2716 68.5316 68.6459 69.2638 72.4811 73.6068 74.7008 77.2666 78.3694 84.2254 85.2169 85.8461 266.9228 683.4349 683.6638 687.0393 689.0909 692.8285 693.5764 886.4759 887.4832 895.8150 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 0.749011 -0.362359 -0.404419 -0.372184 -0.757361 0.518746 0.547620 0.460598 0.471269 0.471437 -0.873487 0.468949 -0.856653 0.516786 0.499457 0.512057 -0.829705 0.472724 -0.829951 0.462568 -0.835732 0.480415 0.490215 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 4.2510 9.3624 9.4044 9.3722 8.7574 0.4813 0.4524 0.5394 0.5287 0.5286 8.8735 0.5311 8.8567 0.4832 0.5005 0.4879 8.8297 0.5273 8.8300 0.5374 8.8357 0.5196 0.5098 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 0.7490 -0.3624 -0.4044 -0.3722 -0.7574 0.5187 0.5476 0.4606 0.4713 0.4714 -0.8735 0.4689 -0.8567 0.5168 0.4995 0.5121 -0.8297 0.4727 -0.8300 0.4626 -0.8357 0.4804 0.4902 3.5857 1.0534 1.0111 1.0348 1.8884 0.7547 0.7053 0.7711 0.7627 0.7627 1.7011 0.7654 1.7564 0.7569 0.7757 0.7613 1.7406 0.7665 1.7239 0.7692 1.7410 0.7670 0.7446 3.5857 1.0534 1.0111 1.0348 1.8884 0.7547 0.7053 0.7711 0.7627 0.7627 1.7011 0.7654 1.7564 0.7569 0.7757 0.7613 1.7406 0.7665 1.7239 0.7692 1.7410 0.7670 0.7446 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9838 0.8311 0.9790 0.7169 0.1362 0.4002 0.7326 0.6132 0.2948 0.7698 0.7597 0.7602 0.7613 0.5973 0.5397 0.5295 0.2144 0.1743 0.2291 0.7491 0.7682 0.7277 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 -0.007466695 -781.983800919829 4.80528 -3.83787 0.96742 4.10909 -4.10864 0.00045 2.91071 -2.12208 0.78862 1.24813 3.17249 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:-.1906,-.7585,-.2569;-1.0975,-1.6651,.2437;-.8055,-.0112,-1.2958;.3122,.092,.6995;.9851,-1.5033,-.8405;-1.9461,1.0518,-.7648;1.9722,-.9958,-.966;4.9303,-1.6519,1.2691;-1.7331,3.1561,2.3326;-4.6783,-.7592,.4698;3.1207,-.4472,-1.1282;3.0977,.5149,-1.1355;-2.6269,1.4814,-.1871;-2.1369,1.9995,.555;3.8455,-.734,-.5046;-3.1902,.7142,.2236;-1.3269,2.6726,1.6076;-.6139,2.1387,1.9723;5.0553,-1.1256,.4756;5.8993,-1.3889,.0997;-3.8396,-.4543,.8289;-3.2407,-1.2109,.8479;.7804,-2.0942,-1.5753; 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 656.4069118250 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 1.842e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.234 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:-.1906,-.7585,-.2569;-1.0975,-1.6651,.2437;-.8055,-.0112,-1.2958;.3122,.092,.6995;.9851,-1.5033,-.8405;-1.9461,1.0518,-.7648;1.9722,-.9958,-.966;4.9303,-1.6519,1.2691;-1.7331,3.1561,2.3326;-4.6783,-.7592,.4698;3.1207,-.4472,-1.1282;3.0977,.5149,-1.1355;-2.6269,1.4814,-.1871;-2.1369,1.9995,.555;3.8455,-.734,-.5046;-3.1902,.7142,.2236;-1.3269,2.6726,1.6076;-.6139,2.1387,1.9723;5.0553,-1.1256,.4756;5.8993,-1.3889,.0997;-3.8396,-.4543,.8289;-3.2407,-1.2109,.8479;.7804,-2.0942,-1.5753; -782.04735447 656.40691183 -1438.45426629 -2378.46577565 940.01150936 -1559.37655875 777.32920428 2.00606969 45.999968501714 45.999968501714 91.999937003428 -49.268801504962 -4.186336027088 -53.455137532050 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 -685.5754 -685.1964 -685.1351 -535.9384 -535.2508 -535.0434 -535.0257 -534.8765 -534.5414 -195.9992 -39.3812 -38.1121 -37.9745 -36.4140 -35.5748 -35.0430 -34.8690 -34.7802 -34.3617 -21.9001 -21.8046 -21.6389 -21.3594 -20.8625 -20.8489 -20.7922 -20.3758 -19.7697 -19.0025 -18.7271 -17.8509 -17.4376 -16.7096 -16.6944 -16.4853 -16.3125 -16.1806 -15.8095 -15.6833 -15.5075 -15.1077 -14.9435 -14.8118 -14.7843 -14.6654 -14.3166 -0.9034 -0.5697 -0.2510 0.1132 0.7338 1.7023 1.7707 2.0499 2.0729 4.0130 4.1625 4.4177 4.7438 5.3592 5.7346 5.8993 7.1317 7.9106 8.8738 10.2150 11.3414 16.6951 17.7083 17.8956 18.8667 18.9408 19.2570 19.8334 20.2437 20.8473 21.1822 21.6733 21.8799 22.0827 22.4213 22.8651 23.0003 23.1819 23.7846 24.2876 25.1689 26.0551 26.4787 26.9225 27.2419 27.5127 27.7296 28.0595 28.2643 28.5752 28.9847 29.1612 29.3454 29.6189 30.0385 30.4468 30.8058 31.4112 31.7365 31.8566 32.4796 33.0084 33.3403 34.0995 34.5521 35.2878 36.7788 37.6396 38.5670 41.6930 42.0839 42.2101 42.5157 43.1440 43.4969 43.7126 43.8498 43.8796 43.9070 43.9409 44.0610 44.3614 44.4530 44.6229 44.7962 45.2068 45.2104 45.4379 45.7065 45.9786 46.2091 47.1084 48.1618 48.5486 48.8473 49.3843 49.9633 52.4619 56.3917 61.1458 61.3883 61.4988 61.7269 63.0160 63.5813 64.7286 65.9631 67.7165 68.2715 68.5317 68.6457 69.2640 72.4813 73.6063 74.7003 77.2668 78.3695 84.2257 85.2170 85.8462 266.9233 683.4342 683.6641 687.0389 689.0911 692.8267 693.5766 886.4764 887.4830 895.8150 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 0.749026 -0.362366 -0.404411 -0.372192 -0.757369 0.518756 0.547619 0.460594 0.471274 0.471437 -0.873477 0.468947 -0.856689 0.516797 0.499451 0.512065 -0.829717 0.472731 -0.829942 0.462563 -0.835729 0.480415 0.490216 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 4.2510 9.3624 9.4044 9.3722 8.7574 0.4812 0.4524 0.5394 0.5287 0.5286 8.8735 0.5311 8.8567 0.4832 0.5005 0.4879 8.8297 0.5273 8.8299 0.5374 8.8357 0.5196 0.5098 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 0.7490 -0.3624 -0.4044 -0.3722 -0.7574 0.5188 0.5476 0.4606 0.4713 0.4714 -0.8735 0.4689 -0.8567 0.5168 0.4995 0.5121 -0.8297 0.4727 -0.8299 0.4626 -0.8357 0.4804 0.4902 3.5857 1.0533 1.0111 1.0348 1.8883 0.7546 0.7053 0.7711 0.7627 0.7627 1.7012 0.7654 1.7564 0.7569 0.7757 0.7613 1.7406 0.7665 1.7239 0.7692 1.7410 0.7670 0.7446 3.5857 1.0533 1.0111 1.0348 1.8883 0.7546 0.7053 0.7711 0.7627 0.7627 1.7012 0.7654 1.7564 0.7569 0.7757 0.7613 1.7406 0.7665 1.7239 0.7692 1.7410 0.7670 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.8311 0.9790 0.7169 0.1362 0.4002 0.7326 0.6132 0.2948 0.7698 0.7597 0.7602 0.7613 0.5973 0.5397 0.5295 0.2144 0.1743 0.2291 0.7491 0.7682 0.7277 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 -0.007466695 -781.983805701673 4.80528 -3.83787 0.96741 4.10909 -4.10861 0.00048 2.91071 -2.12211 0.78859 1.24810 3.17243