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:.7163,-.0506,-.1771;.2492,-.5591,.6023;.0748,.106,-.9804;-.2744,-.9736,4.9108;-.6975,-.1102,-2.8985;-2.827,2.8457,-2.7986;2.8757,-1.2595,-.9663;3.7109,-.7851,-.9685;-.3533,-1.3086,1.6749;-.3663,-.9381,2.5888;3.0731,-2.1641,-.7111;-1.2287,-1.6685,1.511;-.8786,.2979,-2.0483;-1.2356,1.1968,-2.2339;-.5245,-.4105,4.1754;-.4234,.4948,4.4768;-1.8882,2.6884,-2.6792;-1.4566,3.5445,-2.7036;1.5529,-.5219,-.4612; 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 268.7490255665 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 2.302e-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 0.008 sec Total time needed 0.011 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:.7163,-.0506,-.1771;.2492,-.5591,.6023;.0748,.106,-.9804;-.2744,-.9736,4.9108;-.6975,-.1102,-2.8985;-2.827,2.8457,-2.7986;2.8757,-1.2595,-.9663;3.7109,-.7851,-.9685;-.3533,-1.3086,1.6749;-.3663,-.9381,2.5888;3.0731,-2.1641,-.7111;-1.2287,-1.6685,1.511;-.8786,.2979,-2.0483;-1.2356,1.1968,-2.2339;-.5245,-.4105,4.1754;-.4234,.4948,4.4768;-1.8882,2.6884,-2.6792;-1.4566,3.5445,-2.7036;1.5529,-.5219,-.4612; -458.05314713 268.74902557 -726.80217269 -1156.74850453 429.94633183 -913.36949139 455.31634427 2.00601077 30.000001298835 30.000001298835 60.000002597669 -30.117156284409 -2.677852193716 -32.795008478125 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 -535.0894 -534.7585 -534.1739 -534.1701 -534.1654 -534.1122 -35.6277 -34.7105 -34.3728 -34.2658 -33.9594 -33.8469 -21.2759 -21.2222 -20.5836 -20.1733 -20.1525 -20.0367 -20.0128 -17.6123 -16.7034 -16.5728 -15.9075 -15.3239 -15.1002 -14.5496 -14.1661 -14.0357 -13.9435 -13.9040 -0.6169 -0.2114 -0.1734 0.7261 1.0204 1.8937 2.3071 2.3438 3.1073 4.8383 5.1704 6.5867 7.2262 17.6550 17.7315 18.3528 19.1870 19.6145 19.6640 20.1410 20.5964 21.7433 21.8789 22.0541 22.3402 22.7579 22.9177 23.3470 23.4960 24.0496 24.3832 24.6787 27.3841 27.7979 27.9245 28.1604 28.4163 28.6894 29.4233 29.7195 30.0836 30.7453 33.1814 34.4055 42.4794 43.1434 43.2077 44.2135 44.2865 44.4237 44.5736 44.6680 44.6850 44.7407 44.8319 44.8461 44.8877 45.1139 45.2701 45.6079 45.7498 46.2459 46.9356 48.3551 48.7279 49.6782 49.7595 61.3452 61.8490 61.8771 64.9760 65.0503 68.3396 68.9197 68.9325 70.0489 71.8300 72.0300 74.8531 76.4152 682.6476 684.1500 685.1088 689.2728 690.9325 694.2961 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 -0.897005 0.511711 0.511611 0.455703 0.453911 0.456122 -0.829633 0.463429 -0.881712 0.488564 0.462554 0.454000 -0.882076 0.490448 -0.832368 0.454460 -0.836603 0.455204 0.501681 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 8.8970 0.4883 0.4884 0.5443 0.5461 0.5439 8.8296 0.5366 8.8817 0.5114 0.5374 0.5460 8.8821 0.5096 8.8324 0.5455 8.8366 0.5448 0.4983 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 -0.8970 0.5117 0.5116 0.4557 0.4539 0.4561 -0.8296 0.4634 -0.8817 0.4886 0.4626 0.4540 -0.8821 0.4904 -0.8324 0.4545 -0.8366 0.4552 0.5017 1.6829 0.7613 0.7616 0.7751 0.7776 0.7749 1.7274 0.7685 1.6799 0.7854 0.7694 0.7772 1.6793 0.7831 1.7101 0.7763 1.7032 0.7759 0.7762 1.6829 0.7613 0.7616 0.7751 0.7776 0.7749 1.7274 0.7685 1.6799 0.7854 0.7694 0.7772 1.6793 0.7831 1.7101 0.7763 1.7032 0.7759 0.7762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5178 0.5200 0.5909 0.2396 0.2371 0.7743 0.7755 0.7738 0.7674 0.7682 0.1803 0.6332 0.7755 0.1497 0.6358 0.1445 0.7752 0.7745 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004522155 -458.019204486138 0.21865 0.25349 0.47214 0.46175 -0.09494 0.36680 0.31213 -0.07308 0.23905 0.64390 1.63667 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:.7165,-.0494,-.176;.2491,-.5578,.6038;.0741,.108,-.9785;-.2741,-.9707,4.911;-.699,-.1134,-2.8956;-2.8244,2.8472,-2.7951;2.8749,-1.2565,-.9674;3.711,-.7832,-.9689;-.3537,-1.3088,1.6741;-.3658,-.9424,2.5897;3.0712,-2.1625,-.7148;-1.2285,-1.6697,1.5092;-.88,.2968,-2.0463;-1.2358,1.196,-2.2334;-.5251,-.4106,4.1729;-.4262,.4959,4.4713;-1.8863,2.6865,-2.6748;-1.4516,3.5409,-2.7066;1.5524,-.5217,-.4612; 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 268.8423717780 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 2.300e-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 0.006 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:.7165,-.0494,-.176;.2491,-.5578,.6038;.0741,.108,-.9785;-.2741,-.9707,4.911;-.699,-.1134,-2.8956;-2.8244,2.8472,-2.7951;2.8749,-1.2565,-.9674;3.711,-.7832,-.9689;-.3537,-1.3088,1.6741;-.3658,-.9424,2.5897;3.0712,-2.1625,-.7148;-1.2285,-1.6697,1.5092;-.88,.2968,-2.0463;-1.2358,1.196,-2.2334;-.5251,-.4106,4.1729;-.4262,.4959,4.4713;-1.8863,2.6865,-2.6748;-1.4516,3.5409,-2.7066;1.5524,-.5217,-.4612; -458.05316556 268.84237178 -726.89553734 -1156.93951476 430.04397743 -913.36713734 455.31397178 2.00601605 30.000001347068 30.000001347068 60.000002694136 -30.116883505127 -2.677884829976 -32.794768335102 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 -535.0815 -534.7601 -534.1701 -534.1690 -534.1655 -534.1167 -35.6198 -34.7059 -34.3722 -34.2665 -33.9577 -33.8430 -21.2699 -21.2152 -20.5795 -20.1737 -20.1541 -20.0357 -20.0132 -17.6115 -16.7040 -16.5718 -15.9060 -15.3197 -15.0923 -14.5486 -14.1618 -14.0326 -13.9460 -13.9081 -0.6184 -0.2137 -0.1750 0.7259 1.0217 1.8889 2.3017 2.3394 3.1136 4.8503 5.1835 6.5984 7.2339 17.6578 17.7317 18.3537 19.1873 19.6112 19.6540 20.1340 20.5982 21.7449 21.8700 22.0456 22.3340 22.7566 22.9151 23.3448 23.4898 24.0525 24.3825 24.6772 27.3894 27.7991 27.9220 28.1699 28.4341 28.7107 29.4327 29.7128 30.0746 30.7563 33.1829 34.4033 42.4837 43.1508 43.2156 44.2158 44.2909 44.4268 44.5816 44.6721 44.6891 44.7446 44.8321 44.8482 44.8860 45.1146 45.2716 45.6124 45.7475 46.2534 46.9378 48.3570 48.7291 49.6725 49.7579 61.3326 61.8373 61.8675 64.9923 65.0739 68.3187 68.9042 68.9221 70.0686 71.8771 72.0702 74.8708 76.4279 682.6468 684.1508 685.1122 689.2956 690.9531 694.3056 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 -0.897184 0.511777 0.511520 0.455741 0.453788 0.456242 -0.829633 0.463518 -0.881972 0.488705 0.462537 0.454040 -0.882174 0.490551 -0.832331 0.454533 -0.836576 0.455240 0.501679 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 8.8972 0.4882 0.4885 0.5443 0.5462 0.5438 8.8296 0.5365 8.8820 0.5113 0.5375 0.5460 8.8822 0.5094 8.8323 0.5455 8.8366 0.5448 0.4983 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 -0.8972 0.5118 0.5115 0.4557 0.4538 0.4562 -0.8296 0.4635 -0.8820 0.4887 0.4625 0.4540 -0.8822 0.4906 -0.8323 0.4545 -0.8366 0.4552 0.5017 1.6827 0.7612 0.7617 0.7750 0.7777 0.7748 1.7274 0.7684 1.6796 0.7854 0.7694 0.7772 1.6791 0.7830 1.7102 0.7763 1.7034 0.7758 0.7761 1.6827 0.7612 0.7617 0.7750 0.7777 0.7748 1.7274 0.7684 1.6796 0.7854 0.7694 0.7772 1.6791 0.7830 1.7102 0.7763 1.7034 0.7758 0.7761 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5176 0.5200 0.5908 0.2396 0.2372 0.7743 0.7756 0.7737 0.7673 0.7682 0.1804 0.6328 0.7755 0.1500 0.6354 0.1448 0.7752 0.7744 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004524386 -458.019206544200 0.22172 0.25234 0.47406 0.46000 -0.09328 0.36671 0.30408 -0.07140 0.23268 0.64292 1.63418 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:.7165,-.0494,-.176;.2491,-.5578,.6038;.0741,.108,-.9785;-.2741,-.9707,4.911;-.699,-.1134,-2.8956;-2.8244,2.8472,-2.7951;2.8749,-1.2565,-.9674;3.711,-.7832,-.9689;-.3537,-1.3088,1.6741;-.3658,-.9424,2.5897;3.0712,-2.1625,-.7148;-1.2285,-1.6697,1.5092;-.88,.2968,-2.0463;-1.2358,1.196,-2.2334;-.5251,-.4106,4.1729;-.4262,.4959,4.4713;-1.8863,2.6865,-2.6748;-1.4516,3.5409,-2.7066;1.5524,-.5217,-.4612; 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 268.8423717780 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 2.300e-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 0.010 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 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:.7165,-.0494,-.176;.2491,-.5578,.6038;.0741,.108,-.9785;-.2741,-.9707,4.911;-.699,-.1134,-2.8956;-2.8244,2.8472,-2.7951;2.8749,-1.2565,-.9674;3.711,-.7832,-.9689;-.3537,-1.3088,1.6741;-.3658,-.9424,2.5897;3.0712,-2.1625,-.7148;-1.2285,-1.6697,1.5092;-.88,.2968,-2.0463;-1.2358,1.196,-2.2334;-.5251,-.4106,4.1729;-.4262,.4959,4.4713;-1.8863,2.6865,-2.6748;-1.4516,3.5409,-2.7066;1.5524,-.5217,-.4612; 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