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:-.322,.637,.2294;-1.0071,.0089,-.2369;.6497,.4457,-.097;4.0052,-.3182,2.0215;-3.287,-3.1626,1.0648;-1.276,3.6579,.5512;1.989,.2318,-.5702;2.1231,-.4624,-1.2208;-1.8963,-.8966,-.928;-2.1954,-1.7078,-.4537;2.724,.1627,.0843;-2.6567,-.5342,-1.3892;-2.6646,-3.1119,.335;-2.699,-3.9605,-.1129;4.0328,-.0048,1.1141;4.828,.5261,1.0273;-1.0346,3.0974,-.1904;-.5816,3.6578,-.826;-.5652,1.5962,.0769; 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 270.1445794720 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 0.003 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:-.322,.637,.2294;-1.0071,.0089,-.2369;.6497,.4457,-.097;4.0052,-.3182,2.0215;-3.287,-3.1626,1.0648;-1.276,3.6579,.5512;1.989,.2318,-.5702;2.1231,-.4624,-1.2208;-1.8963,-.8966,-.928;-2.1954,-1.7078,-.4537;2.724,.1627,.0843;-2.6567,-.5342,-1.3892;-2.6646,-3.1119,.335;-2.699,-3.9605,-.1129;4.0328,-.0048,1.1141;4.828,.5261,1.0273;-1.0346,3.0974,-.1904;-.5816,3.6578,-.826;-.5652,1.5962,.0769; -458.05313706 270.14457947 -728.19771653 -1159.55307760 431.35536107 -913.36695659 455.31381953 2.00601633 30.000001630424 30.000001630424 60.000003260848 -30.116329401428 -2.677960392117 -32.794289793545 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 -535.0513 -534.7555 -534.1832 -534.1586 -534.1575 -534.1463 -35.6044 -34.7024 -34.3718 -34.2753 -33.9561 -33.8314 -21.2191 -21.1632 -20.5839 -20.2079 -20.1627 -20.0361 -20.0327 -17.6088 -16.6609 -16.5394 -15.9228 -15.3584 -15.0774 -14.5483 -14.1535 -14.0121 -13.9419 -13.9360 -0.6191 -0.2240 -0.1880 0.7113 1.0126 1.8936 2.2849 2.3079 3.1411 4.8959 5.2310 6.6094 7.2364 17.5044 17.7312 18.5003 19.3171 19.5932 19.6725 20.1669 20.8129 21.7265 21.7720 22.0111 22.3465 22.7612 22.8954 23.2737 23.4102 24.0368 24.2733 24.7342 27.4818 27.9660 27.9951 28.2032 28.5694 28.8779 28.9926 29.5791 29.9981 30.8106 33.1687 34.5220 42.4976 43.1552 43.2146 44.2131 44.2858 44.4651 44.6271 44.6792 44.7036 44.7630 44.8391 44.8479 44.8683 45.0939 45.1923 45.5175 45.7938 46.3229 46.8838 48.3908 48.7661 49.7105 49.7706 61.3482 61.8091 61.8312 65.1412 65.3846 68.3296 68.8567 68.8753 69.9693 71.8846 72.1612 74.9621 76.5545 682.6465 684.1593 685.1361 689.4190 691.0549 694.3571 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 -0.895171 0.510365 0.511335 0.455013 0.454688 0.463466 -0.882214 0.454591 -0.882029 0.488518 0.489491 0.452691 -0.832375 0.455689 -0.833659 0.456318 -0.829802 0.462431 0.500655 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 8.8952 0.4896 0.4887 0.5450 0.5453 0.5365 8.8822 0.5454 8.8820 0.5115 0.5105 0.5473 8.8324 0.5443 8.8337 0.5437 8.8298 0.5376 0.4993 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 -0.8952 0.5104 0.5113 0.4550 0.4547 0.4635 -0.8822 0.4546 -0.8820 0.4885 0.4895 0.4527 -0.8324 0.4557 -0.8337 0.4563 -0.8298 0.4624 0.5007 1.6858 0.7629 0.7613 0.7759 0.7760 0.7685 1.6793 0.7770 1.6773 0.7846 0.7842 0.7790 1.7089 0.7751 1.7082 0.7747 1.7269 0.7695 0.7768 1.6858 0.7629 0.7613 0.7759 0.7760 0.7685 1.6793 0.7770 1.6773 0.7846 0.7842 0.7790 1.7089 0.7751 1.7082 0.7747 1.7269 0.7695 0.7768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5214 0.5172 0.5926 0.2377 0.2405 0.7746 0.7751 0.7674 0.7749 0.6321 0.6328 0.7761 0.1488 0.1493 0.7743 0.7736 0.7683 0.1798 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 -0.004553809 -458.019155972229 -0.13535 -0.07120 -0.20655 0.00977 0.25325 0.26303 0.42162 0.01932 0.44095 0.55343 1.40670 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:-.3224,.6376,.2262;-1.0078,.0089,-.2388;.6498,.4455,-.0985;4.0063,-.3202,2.0199;-3.2881,-3.162,1.0644;-1.277,3.6578,.552;1.9903,.2327,-.5697;2.1248,-.4606,-1.2205;-1.8966,-.8992,-.9278;-2.1957,-1.7098,-.4528;2.7248,.1629,.0846;-2.6571,-.5365,-1.3879;-2.6653,-3.1124,.336;-2.7003,-3.9604,-.1122;4.0317,-.003,1.1147;4.8279,.5257,1.0287;-1.0337,3.0982,-.1901;-.5805,3.6602,-.8238;-.565,1.5971,.0749; 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 270.1538328422 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 2.284e-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:-.3224,.6376,.2262;-1.0078,.0089,-.2388;.6498,.4455,-.0985;4.0063,-.3202,2.0199;-3.2881,-3.162,1.0644;-1.277,3.6578,.552;1.9903,.2327,-.5697;2.1248,-.4606,-1.2205;-1.8966,-.8992,-.9278;-2.1957,-1.7098,-.4528;2.7248,.1629,.0846;-2.6571,-.5365,-1.3879;-2.6653,-3.1124,.336;-2.7003,-3.9604,-.1122;4.0317,-.003,1.1147;4.8279,.5257,1.0287;-1.0337,3.0982,-.1901;-.5805,3.6602,-.8238;-.565,1.5971,.0749; -458.05312998 270.15383284 -728.20696282 -1159.56881175 431.36184893 -913.37478769 455.32165771 2.00599899 30.000001987807 30.000001987807 60.000003975614 -30.117393101501 -2.678062318210 -32.795455419712 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 -535.0489 -534.7553 -534.1823 -534.1564 -534.1561 -534.1430 -35.6004 -34.7029 -34.3784 -34.2836 -33.9615 -33.8350 -21.2210 -21.1620 -20.5814 -20.2111 -20.1665 -20.0468 -20.0395 -17.6072 -16.6649 -16.5414 -15.9214 -15.3585 -15.0758 -14.5485 -14.1527 -14.0115 -13.9453 -13.9389 -0.6168 -0.2202 -0.1819 0.7165 1.0183 1.8932 2.2910 2.3145 3.1425 4.9040 5.2414 6.6159 7.2389 17.5111 17.7342 18.4990 19.3058 19.5942 19.6686 20.1687 20.8121 21.7268 21.7731 22.0201 22.3517 22.7610 22.9081 23.2773 23.4184 24.0400 24.2780 24.7329 27.4835 27.9715 27.9976 28.2085 28.5844 28.8764 28.9934 29.5808 30.0039 30.8089 33.1737 34.5262 42.5027 43.1598 43.2194 44.2146 44.2866 44.4680 44.6273 44.6782 44.7026 44.7609 44.8333 44.8444 44.8679 45.0916 45.1924 45.5177 45.7914 46.3190 46.8961 48.3838 48.7586 49.7078 49.7698 61.3476 61.8292 61.8524 65.1699 65.4025 68.3280 68.8841 68.9052 69.9862 71.9205 72.2080 74.9614 76.5344 682.6520 684.1652 685.1396 689.4321 691.0660 694.3550 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 -0.895442 0.510413 0.511424 0.455070 0.454749 0.463451 -0.882233 0.454493 -0.882021 0.488532 0.489609 0.452592 -0.832417 0.455757 -0.833813 0.456368 -0.829784 0.462453 0.500801 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 8.8954 0.4896 0.4886 0.5449 0.5453 0.5365 8.8822 0.5455 8.8820 0.5115 0.5104 0.5474 8.8324 0.5442 8.8338 0.5436 8.8298 0.5375 0.4992 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 -0.8954 0.5104 0.5114 0.4551 0.4547 0.4635 -0.8822 0.4545 -0.8820 0.4885 0.4896 0.4526 -0.8324 0.4558 -0.8338 0.4564 -0.8298 0.4625 0.5008 1.6854 0.7629 0.7612 0.7759 0.7760 0.7685 1.6793 0.7771 1.6773 0.7846 0.7841 0.7790 1.7090 0.7750 1.7081 0.7746 1.7269 0.7695 0.7766 1.6854 0.7629 0.7612 0.7759 0.7760 0.7685 1.6793 0.7771 1.6773 0.7846 0.7841 0.7790 1.7090 0.7750 1.7081 0.7746 1.7269 0.7695 0.7766 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5212 0.5171 0.5923 0.2377 0.2404 0.7746 0.7750 0.7674 0.7750 0.6321 0.6327 0.7762 0.1489 0.1492 0.7743 0.7736 0.7683 0.1798 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 -0.004553293 -458.019156040006 -0.13463 -0.07144 -0.20607 0.00697 0.25331 0.26029 0.42314 0.01948 0.44261 0.55328 1.40633 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:-.3224,.6376,.2262;-1.0078,.0089,-.2388;.6498,.4455,-.0985;4.0063,-.3202,2.0199;-3.2881,-3.162,1.0644;-1.277,3.6578,.552;1.9903,.2327,-.5697;2.1248,-.4606,-1.2205;-1.8966,-.8992,-.9278;-2.1957,-1.7098,-.4528;2.7248,.1629,.0846;-2.6571,-.5365,-1.3879;-2.6653,-3.1124,.336;-2.7003,-3.9604,-.1122;4.0317,-.003,1.1147;4.8279,.5257,1.0287;-1.0337,3.0982,-.1901;-.5805,3.6602,-.8238;-.565,1.5971,.0749; 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 270.1538328422 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 2.284e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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:-.3224,.6376,.2262;-1.0078,.0089,-.2388;.6498,.4455,-.0985;4.0063,-.3202,2.0199;-3.2881,-3.162,1.0644;-1.277,3.6578,.552;1.9903,.2327,-.5697;2.1248,-.4606,-1.2205;-1.8966,-.8992,-.9278;-2.1957,-1.7098,-.4528;2.7248,.1629,.0846;-2.6571,-.5365,-1.3879;-2.6653,-3.1124,.336;-2.7003,-3.9604,-.1122;4.0317,-.003,1.1147;4.8279,.5257,1.0287;-1.0337,3.0982,-.1901;-.5805,3.6602,-.8238;-.565,1.5971,.0749; 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