Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.2243,.6936,.1801;-.7931,-.0533,-.2756;.7805,.621,-.0737;4.2222,-.3867,1.9938;-4.1039,-2.7807,.2249;-1.3437,3.6702,.2465;2.1628,.4767,-.4788;2.6039,1.2368,-.8659;-1.6149,-1.0329,-.9238;-2.2114,-1.5868,-.3651;2.8023,.0479,.1372;-1.1744,-1.6278,-1.5365;-3.2007,-2.6125,.5036;-3.1834,-2.7152,1.4574;3.9058,-.7051,1.1458;4.5632,-1.3228,.8188;-1.0575,3.0693,-.4464;-1.6405,3.2152,-1.196;-.5795,1.6004,-.0548; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1397843213 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 2.277e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.2243,.6936,.1801;-.7931,-.0533,-.2756;.7805,.621,-.0737;4.2222,-.3867,1.9938;-4.1039,-2.7807,.2249;-1.3437,3.6702,.2465;2.1628,.4767,-.4788;2.6039,1.2368,-.8659;-1.6149,-1.0329,-.9238;-2.2114,-1.5868,-.3651;2.8023,.0479,.1372;-1.1744,-1.6278,-1.5365;-3.2007,-2.6125,.5036;-3.1834,-2.7152,1.4574;3.9058,-.7051,1.1458;4.5632,-1.3228,.8188;-1.0575,3.0693,-.4464;-1.6405,3.2152,-1.196;-.5795,1.6004,-.0548; -458.05320062 270.13978432 -728.19298494 -1159.52109157 431.32810664 -913.37455311 455.32135250 2.00599982 29.999985965545 29.999985965545 59.999971931089 -30.117095970157 -2.678140185111 -32.795236155267 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0567 -534.7755 -534.1888 -534.1689 -534.1669 -534.1407 -35.6116 -34.7203 -34.3882 -34.2925 -33.9661 -33.8374 -21.2077 -21.1888 -20.5934 -20.1927 -20.1716 -20.0604 -20.0476 -17.6154 -16.6872 -16.5613 -15.9287 -15.3507 -15.0928 -14.5647 -14.1628 -14.0211 -13.9561 -13.9336 -0.6296 -0.2217 -0.1918 0.7188 1.0114 1.8790 2.2888 2.3053 3.1360 4.9010 5.2317 6.5965 7.2564 17.5002 17.7548 18.4310 19.3142 19.5917 19.6459 20.1782 20.7099 21.7083 21.7934 22.0219 22.3261 22.7322 22.9153 23.3144 23.4047 24.0953 24.2853 24.7886 27.3875 27.8911 27.9438 28.1584 28.5332 28.8297 29.1860 29.5577 30.0438 30.7734 33.1852 34.5219 42.5070 43.1487 43.2073 44.1886 44.2343 44.4566 44.5933 44.6557 44.7005 44.7644 44.8179 44.8379 44.8522 45.0832 45.1539 45.5361 45.7947 46.3155 46.8802 48.4043 48.7250 49.7024 49.7590 61.3322 61.8210 61.8425 65.1018 65.3604 68.3156 68.8917 68.8927 69.9638 72.0154 72.2141 75.0632 76.4876 682.6471 684.1787 685.1459 689.4510 691.0778 694.3642 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896065 0.510670 0.510668 0.455283 0.456198 0.463395 -0.882599 0.452129 -0.881005 0.488508 0.489484 0.454345 -0.831554 0.454802 -0.833956 0.456104 -0.829194 0.462512 0.500272 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8961 0.4893 0.4893 0.5447 0.5438 0.5366 8.8826 0.5479 8.8810 0.5115 0.5105 0.5457 8.8316 0.5452 8.8340 0.5439 8.8292 0.5375 0.4997 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 -0.8961 0.5107 0.5107 0.4553 0.4562 0.4634 -0.8826 0.4521 -0.8810 0.4885 0.4895 0.4543 -0.8316 0.4548 -0.8340 0.4561 -0.8292 0.4625 0.5003 1.6842 0.7618 0.7629 0.7756 0.7746 0.7685 1.6768 0.7793 1.6812 0.7853 0.7838 0.7771 1.7118 0.7760 1.7071 0.7748 1.7280 0.7694 0.7771 1.6842 0.7618 0.7629 0.7756 0.7746 0.7685 1.6768 0.7793 1.6812 0.7853 0.7838 0.7771 1.7118 0.7760 1.7071 0.7748 1.7280 0.7694 0.7771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5149 0.5223 0.5921 0.2433 0.2367 0.7744 0.7738 0.7675 0.7766 0.6328 0.6307 0.7752 0.1521 0.1480 0.7749 0.7739 0.7682 0.1806 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.004559194 -458.019179763524 0.00359 -0.11888 -0.11529 0.13081 0.23111 0.36192 0.45637 -0.00411 0.45227 0.59061 1.50122 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.223,.6946,.1772;-.7925,-.0528,-.2776;.7824,.6218,-.0761;4.225,-.3813,1.9928;-4.1068,-2.7809,.2291;-1.3419,3.6735,.2471;2.1649,.4739,-.4794;2.6065,1.2328,-.8676;-1.6172,-1.0325,-.9234;-2.2115,-1.5879,-.3642;2.8029,.0471,.1391;-1.1781,-1.6257,-1.5382;-3.202,-2.6139,.502;-3.1788,-2.7218,1.4553;3.9027,-.7079,1.1502;4.5625,-1.3224,.8215;-1.0596,3.0706,-.4457;-1.6433,3.2187,-1.1943;-.5788,1.6015,-.0561; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0832530531 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 2.282e-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 0.009 sec Total time needed 0.017 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.223,.6946,.1772;-.7925,-.0528,-.2776;.7824,.6218,-.0761;4.225,-.3813,1.9928;-4.1068,-2.7809,.2291;-1.3419,3.6735,.2471;2.1649,.4739,-.4794;2.6065,1.2328,-.8676;-1.6172,-1.0325,-.9234;-2.2115,-1.5879,-.3642;2.8029,.0471,.1391;-1.1781,-1.6257,-1.5382;-3.202,-2.6139,.502;-3.1788,-2.7218,1.4553;3.9027,-.7079,1.1502;4.5625,-1.3224,.8215;-1.0596,3.0706,-.4457;-1.6433,3.2187,-1.1943;-.5788,1.6015,-.0561; -458.05319549 270.08325305 -728.13644855 -1159.40897323 431.27252468 -913.37512545 455.32192996 2.00599854 29.999985356007 29.999985356007 59.999970712014 -30.117176117129 -2.678132101208 -32.795308218338 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0580 -534.7712 -534.1858 -534.1700 -534.1652 -534.1422 -35.6061 -34.7167 -34.3902 -34.2947 -33.9680 -33.8402 -21.2065 -21.1856 -20.5889 -20.1983 -20.1713 -20.0574 -20.0462 -17.6124 -16.6875 -16.5598 -15.9270 -15.3547 -15.0938 -14.5610 -14.1633 -14.0221 -13.9548 -13.9346 -0.6277 -0.2199 -0.1908 0.7200 1.0136 1.8816 2.2921 2.3026 3.1323 4.9021 5.2344 6.5947 7.2488 17.5140 17.7620 18.4329 19.3011 19.5870 19.6400 20.1796 20.7080 21.7117 21.7950 22.0281 22.3311 22.7346 22.9225 23.3187 23.4110 24.0948 24.2853 24.7852 27.3880 27.8919 27.9438 28.1646 28.5475 28.8296 29.1655 29.5544 30.0419 30.7691 33.1873 34.5270 42.5075 43.1541 43.2129 44.1943 44.2459 44.4582 44.5901 44.6567 44.6947 44.7586 44.8204 44.8367 44.8510 45.0841 45.1384 45.5284 45.7949 46.3076 46.8888 48.3977 48.7213 49.7026 49.7582 61.3351 61.8274 61.8401 65.1196 65.3769 68.3176 68.8910 68.8989 69.9625 72.0227 72.2320 75.0373 76.4457 682.6477 684.1790 685.1428 689.4516 691.0791 694.3555 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896285 0.510727 0.510696 0.455162 0.456261 0.463368 -0.882392 0.452050 -0.880908 0.488575 0.489351 0.454277 -0.831562 0.454677 -0.833613 0.456030 -0.829362 0.462515 0.500433 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8963 0.4893 0.4893 0.5448 0.5437 0.5366 8.8824 0.5479 8.8809 0.5114 0.5106 0.5457 8.8316 0.5453 8.8336 0.5440 8.8294 0.5375 0.4996 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 -0.8963 0.5107 0.5107 0.4552 0.4563 0.4634 -0.8824 0.4521 -0.8809 0.4886 0.4894 0.4543 -0.8316 0.4547 -0.8336 0.4560 -0.8294 0.4625 0.5004 1.6839 0.7617 0.7629 0.7757 0.7746 0.7686 1.6771 0.7794 1.6814 0.7853 0.7839 0.7771 1.7117 0.7761 1.7076 0.7748 1.7277 0.7694 0.7769 1.6839 0.7617 0.7629 0.7757 0.7746 0.7686 1.6771 0.7794 1.6814 0.7853 0.7839 0.7771 1.7117 0.7761 1.7076 0.7748 1.7277 0.7694 0.7769 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5148 0.5220 0.5922 0.2433 0.2368 0.7745 0.7738 0.7675 0.7767 0.6327 0.6307 0.7753 0.1520 0.1482 0.7750 0.7739 0.7682 0.1804 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.004557116 -458.019182602141 0.01777 -0.11881 -0.10104 0.14199 0.23013 0.37212 0.45529 -0.00500 0.45029 0.59283 1.50685 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.223,.6946,.1772;-.7925,-.0528,-.2776;.7824,.6218,-.0761;4.225,-.3813,1.9928;-4.1068,-2.7809,.2291;-1.3419,3.6735,.2471;2.1649,.4739,-.4794;2.6065,1.2328,-.8676;-1.6172,-1.0325,-.9234;-2.2115,-1.5879,-.3642;2.8029,.0471,.1391;-1.1781,-1.6257,-1.5382;-3.202,-2.6139,.502;-3.1788,-2.7218,1.4553;3.9027,-.7079,1.1502;4.5625,-1.3224,.8215;-1.0596,3.0706,-.4457;-1.6433,3.2187,-1.1943;-.5788,1.6015,-.0561; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0832530531 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 2.282e-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 0.009 sec Total time needed 0.017 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.223,.6946,.1772;-.7925,-.0528,-.2776;.7824,.6218,-.0761;4.225,-.3813,1.9928;-4.1068,-2.7809,.2291;-1.3419,3.6735,.2471;2.1649,.4739,-.4794;2.6065,1.2328,-.8676;-1.6172,-1.0325,-.9234;-2.2115,-1.5879,-.3642;2.8029,.0471,.1391;-1.1781,-1.6257,-1.5382;-3.202,-2.6139,.502;-3.1788,-2.7218,1.4553;3.9027,-.7079,1.1502;4.5625,-1.3224,.8215;-1.0596,3.0706,-.4457;-1.6433,3.2187,-1.1943;-.5788,1.6015,-.0561; 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