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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.0995,-.8017,-.4206;-.804,-1.3154,.6613;1.2445,-1.0735,-.3085;-.6207,-1.1949,-1.6307;-.2873,.7401,-.3485;.3231,1.1823,.3489;-.2579,1.1878,-1.2377;-.2108,-.8167,2.4812;-.3685,1.6308,-2.8157;-1.274,1.8811,-3.0167;1.1891,1.5838,1.5138;2.0776,1.2577,1.3447;-.2396,.7782,-3.245;.8369,1.0147,2.2408;.072,-.2022,3.1722;-.7367,.0911,3.5969; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 452.8731299669 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.103 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.0995,-.8017,-.4206;-.804,-1.3154,.6613;1.2445,-1.0735,-.3085;-.6207,-1.1949,-1.6307;-.2873,.7401,-.3485;.3231,1.1823,.3489;-.2579,1.1878,-1.2377;-.2108,-.8167,2.4812;-.3685,1.6308,-2.8157;-1.274,1.8811,-3.0167;1.1891,1.5838,1.5138;2.0776,1.2577,1.3447;-.2396,.7782,-3.245;.8369,1.0147,2.2408;.072,-.2022,3.1722;-.7367,.0911,3.5969; -629.11315252 452.87312997 -1081.98628249 -1775.33431924 693.34803675 -1254.48466629 625.37151377 2.00598307 35.999974141746 35.999974141746 71.999948283493 -39.207159248623 -3.289527875586 -42.496687124209 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5716 -681.4465 -681.2801 -531.7503 -531.5882 -531.0067 -530.9186 -192.1799 -35.5230 -34.3014 -34.1394 -32.0095 -31.5676 -31.0771 -30.6631 -18.0649 -17.5427 -17.4651 -16.8895 -16.6912 -15.7627 -15.1553 -14.9232 -13.8140 -13.4979 -13.0262 -12.6283 -12.5362 -12.3765 -12.0403 -11.8032 -11.4264 -11.2820 -11.1819 -10.8287 -10.5960 2.4466 2.9393 4.0171 4.7521 5.6760 6.3621 7.4781 7.5410 7.9660 8.6264 9.5129 10.0407 10.8177 13.2774 14.2492 15.2424 21.4398 22.1480 22.6624 23.8181 23.9849 24.6547 24.9982 25.5779 25.9872 26.2888 27.0133 28.0340 29.1779 29.9487 30.1998 30.3531 30.9670 31.4918 31.6000 32.0019 32.5680 33.1515 33.6088 33.8149 34.1032 34.7605 35.1272 35.3419 35.7038 36.0269 36.4568 37.1769 37.5820 37.7254 39.9952 40.6098 40.8931 45.3609 45.5209 45.7165 46.8192 47.1242 47.3763 47.4647 47.6520 47.7705 47.8885 48.1978 48.7633 48.8584 49.0640 49.3535 49.7787 51.5021 52.2666 52.7537 53.7648 54.3745 56.6531 58.3060 63.7048 65.9200 66.6439 67.1601 67.7437 69.6533 70.1443 71.9864 73.0229 73.6668 74.2719 77.5931 81.1474 88.7328 89.0627 89.5004 270.0387 687.4221 688.7672 693.2967 697.1175 890.8160 891.5874 899.9066 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.738077 -0.383973 -0.371568 -0.374605 -0.815111 0.510013 0.504871 0.467313 -0.814760 0.444643 -0.859975 0.442921 0.457387 0.468019 -0.846175 0.432924 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2619 9.3840 9.3716 9.3746 8.8151 0.4900 0.4951 0.5327 8.8148 0.5554 8.8600 0.5571 0.5426 0.5320 8.8462 0.5671 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7381 -0.3840 -0.3716 -0.3746 -0.8151 0.5100 0.5049 0.4673 -0.8148 0.4446 -0.8600 0.4429 0.4574 0.4680 -0.8462 0.4329 3.6095 1.0312 1.0410 1.0346 1.8218 0.7621 0.7666 0.7898 1.7404 0.7834 1.7082 0.7875 0.7794 0.8044 1.6973 0.7938 3.6095 1.0312 1.0410 1.0346 1.8218 0.7621 0.7666 0.7898 1.7404 0.7834 1.7082 0.7875 0.7794 0.8044 1.6973 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9194 0.9995 0.9817 0.6495 0.5282 0.5924 0.2291 0.1701 0.7129 0.7834 0.7634 0.7832 0.6456 0.1588 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 13 14 14 15 -0.005380758 -629.061345544243 0.57314 -1.15900 -0.58586 10.44220 -9.08755 1.35466 3.93823 -4.19454 -0.25631 1.49800 3.80763 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.0972,-.8029,-.4212;-.8007,-1.318,.6608;1.2473,-1.0737,-.3099;-.6186,-1.1954,-1.6317;-.2871,.7382,-.3479;.3214,1.1822,.3494;-.2584,1.1875,-1.2362;-.2126,-.8151,2.481;-.3681,1.6302,-2.8154;-1.2735,1.8847,-3.0125;1.1907,1.5831,1.5126;2.0784,1.2536,1.3446;-.2447,.778,-3.2461;.8363,1.0169,2.2412;.07,-.2007,3.1726;-.739,.0947,3.595; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 452.8505554706 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.057e-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 0.015 sec Total time needed 0.037 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.0972,-.8029,-.4212;-.8007,-1.318,.6608;1.2473,-1.0737,-.3099;-.6186,-1.1954,-1.6317;-.2871,.7382,-.3479;.3214,1.1822,.3494;-.2584,1.1875,-1.2362;-.2126,-.8151,2.481;-.3681,1.6302,-2.8154;-1.2735,1.8847,-3.0125;1.1907,1.5831,1.5126;2.0784,1.2536,1.3446;-.2447,.778,-3.2461;.8363,1.0169,2.2412;.07,-.2007,3.1726;-.739,.0947,3.595; -629.11314305 452.85055547 -1081.96369852 -1775.28805157 693.32435305 -1254.48376630 625.37062326 2.00598448 35.999974057272 35.999974057272 71.999948114544 -39.207054742398 -3.289499177907 -42.496553920305 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5742 -681.4460 -681.2793 -531.7492 -531.5911 -531.0081 -530.9188 -192.1831 -35.5221 -34.3016 -34.1377 -32.0124 -31.5698 -31.0771 -30.6627 -18.0658 -17.5498 -17.4665 -16.8860 -16.6915 -15.7644 -15.1550 -14.9226 -13.8131 -13.4975 -13.0265 -12.6278 -12.5359 -12.3780 -12.0416 -11.8038 -11.4267 -11.2818 -11.1837 -10.8294 -10.5951 2.4473 2.9379 4.0173 4.7554 5.6748 6.3587 7.4743 7.5393 7.9551 8.6207 9.5095 10.0406 10.8185 13.2728 14.2443 15.2354 21.4466 22.1481 22.6693 23.8132 23.9775 24.6546 24.9992 25.5782 25.9904 26.2901 27.0112 28.0339 29.1852 29.9487 30.1996 30.3529 30.9582 31.4822 31.6013 31.9951 32.5720 33.1551 33.6116 33.8199 34.1023 34.7605 35.1203 35.3423 35.7032 36.0219 36.4550 37.1760 37.5802 37.7230 39.9983 40.6154 40.8934 45.3552 45.5167 45.7144 46.8165 47.1263 47.3770 47.4672 47.6556 47.7691 47.8834 48.1975 48.7603 48.8526 49.0599 49.3522 49.7755 51.5037 52.2662 52.7536 53.7650 54.3651 56.6446 58.3108 63.7057 65.9221 66.6259 67.1557 67.7143 69.6423 70.1360 72.0007 73.0217 73.6551 74.2472 77.5965 81.1458 88.7238 89.0583 89.5007 270.0385 687.4195 688.7658 693.2757 697.1023 890.8118 891.5799 899.8989 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.738449 -0.384004 -0.371599 -0.374753 -0.814842 0.509968 0.504777 0.467236 -0.814731 0.444481 -0.860042 0.443067 0.457423 0.467858 -0.846131 0.432842 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2616 9.3840 9.3716 9.3748 8.8148 0.4900 0.4952 0.5328 8.8147 0.5555 8.8600 0.5569 0.5426 0.5321 8.8461 0.5672 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7384 -0.3840 -0.3716 -0.3748 -0.8148 0.5100 0.5048 0.4672 -0.8147 0.4445 -0.8600 0.4431 0.4574 0.4679 -0.8461 0.4328 3.6090 1.0312 1.0410 1.0343 1.8221 0.7622 0.7667 0.7899 1.7404 0.7835 1.7081 0.7874 0.7793 0.8045 1.6973 0.7938 3.6090 1.0312 1.0410 1.0343 1.8221 0.7622 0.7667 0.7899 1.7404 0.7835 1.7081 0.7874 0.7793 0.8045 1.6973 0.7938 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9192 0.9994 0.9814 0.6494 0.5285 0.5926 0.2290 0.1701 0.7129 0.7836 0.7633 0.7830 0.6459 0.1587 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 13 14 14 15 -0.005380653 -629.061345837158 0.54883 -1.14482 -0.59598 10.45477 -9.09364 1.36113 3.94612 -4.19903 -0.25291 1.50726 3.83116 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.0972,-.8029,-.4212;-.8007,-1.318,.6608;1.2473,-1.0737,-.3099;-.6186,-1.1954,-1.6317;-.2871,.7382,-.3479;.3214,1.1822,.3494;-.2584,1.1875,-1.2362;-.2126,-.8151,2.481;-.3681,1.6302,-2.8154;-1.2735,1.8847,-3.0125;1.1907,1.5831,1.5126;2.0784,1.2536,1.3446;-.2447,.778,-3.2461;.8363,1.0169,2.2412;.07,-.2007,3.1726;-.739,.0947,3.595; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 452.8505554706 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.057e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.159 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.0972,-.8029,-.4212;-.8007,-1.318,.6608;1.2473,-1.0737,-.3099;-.6186,-1.1954,-1.6317;-.2871,.7382,-.3479;.3214,1.1822,.3494;-.2584,1.1875,-1.2362;-.2126,-.8151,2.481;-.3681,1.6302,-2.8154;-1.2735,1.8847,-3.0125;1.1907,1.5831,1.5126;2.0784,1.2536,1.3446;-.2447,.778,-3.2461;.8363,1.0169,2.2412;.07,-.2007,3.1726;-.739,.0947,3.595; -629.11314507 452.85055547 -1081.96370054 -1775.28812696 693.32442642 -1254.48386876 625.37072369 2.00598432 35.999974057223 35.999974057223 71.999948114445 -39.207058259032 -3.289499053672 -42.496557312705 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5744 -681.4444 -681.2780 -531.7492 -531.5961 -531.0072 -530.9180 -192.1817 -35.5215 -34.3011 -34.1370 -32.0132 -31.5703 -31.0771 -30.6625 -18.0669 -17.5502 -17.4665 -16.8859 -16.6913 -15.7642 -15.1546 -14.9220 -13.8130 -13.4974 -13.0266 -12.6274 -12.5354 -12.3779 -12.0416 -11.8033 -11.4267 -11.2813 -11.1842 -10.8294 -10.5949 2.4472 2.9380 4.0176 4.7555 5.6748 6.3585 7.4746 7.5394 7.9550 8.6209 9.5091 10.0403 10.8188 13.2734 14.2449 15.2361 21.4461 22.1480 22.6692 23.8132 23.9776 24.6548 24.9991 25.5783 25.9902 26.2901 27.0111 28.0340 29.1852 29.9485 30.1996 30.3531 30.9582 31.4821 31.6015 31.9952 32.5722 33.1554 33.6119 33.8200 34.1024 34.7608 35.1202 35.3426 35.7037 36.0221 36.4553 37.1763 37.5804 37.7235 39.9979 40.6152 40.8933 45.3554 45.5170 45.7147 46.8165 47.1264 47.3769 47.4672 47.6558 47.7690 47.8833 48.1976 48.7602 48.8527 49.0601 49.3523 49.7750 51.5032 52.2660 52.7538 53.7649 54.3654 56.6446 58.3107 63.7057 65.9222 66.6263 67.1561 67.7145 69.6428 70.1365 72.0008 73.0218 73.6549 74.2467 77.5957 81.1455 88.7244 89.0591 89.5012 270.0397 687.4193 688.7662 693.2759 697.0990 890.8122 891.5812 899.8998 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.738485 -0.384014 -0.371595 -0.374747 -0.814924 0.509983 0.504797 0.467231 -0.814728 0.444479 -0.860027 0.443066 0.457425 0.467852 -0.846117 0.432835 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2615 9.3840 9.3716 9.3747 8.8149 0.4900 0.4952 0.5328 8.8147 0.5555 8.8600 0.5569 0.5426 0.5321 8.8461 0.5672 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7385 -0.3840 -0.3716 -0.3747 -0.8149 0.5100 0.5048 0.4672 -0.8147 0.4445 -0.8600 0.4431 0.4574 0.4679 -0.8461 0.4328 3.6089 1.0312 1.0410 1.0344 1.8220 0.7622 0.7667 0.7899 1.7404 0.7835 1.7081 0.7874 0.7793 0.8045 1.6973 0.7938 3.6089 1.0312 1.0410 1.0344 1.8220 0.7622 0.7667 0.7899 1.7404 0.7835 1.7081 0.7874 0.7793 0.8045 1.6973 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9192 0.9995 0.9814 0.6494 0.5285 0.5926 0.2290 0.1701 0.7129 0.7836 0.7633 0.7830 0.6459 0.1587 0.7946 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 13 14 14 15 -0.005380653 -629.061347859716 0.54883 -1.14464 -0.59580 10.45477 -9.09374 1.36103 3.94612 -4.19911 -0.25299 1.50711 3.83077