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 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4734,-1.8284,-1.0538;-2.4474,-2.7832,-1.1394;-1.7303,-1.4692,-1.5665;.1621,.9828,.6499;2.4838,-1.7898,-.8727;-.1617,-1.4073,3.7278;2.6574,2.2499,2.907;3.5804,2.115,3.1364;-.6914,1.143,.0701;-1.4504,.6563,.5258;2.5388,3.1976,2.8128;-.5345,.6552,-.8383;2.1182,-.9105,-.9878;2.1025,-.4958,-.1114;1.3093,.4839,1.4064;1.8221,1.1423,1.931;-.1178,-1.2866,2.7772;-1.025,-1.1613,2.4664;-2.4257,-.4416,1.15;-2.5395,-1.0713,.3847;-3.3038,-.1453,1.4067;-.1667,.9711,-4.3233;-.9011,.9678,-4.9415;.6323,1.0416,-4.8501;-.2641,-.2698,-1.9522;-.221,.1627,-2.8376;.6379,-.6189,-1.7359;.915,-.1719,2.0337; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.2121714323 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 2.593e-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 0.010 sec Total time needed 0.016 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4734,-1.8284,-1.0538;-2.4474,-2.7832,-1.1394;-1.7303,-1.4692,-1.5665;.1621,.9828,.6499;2.4838,-1.7898,-.8727;-.1617,-1.4073,3.7278;2.6574,2.2499,2.907;3.5804,2.115,3.1364;-.6914,1.143,.0701;-1.4504,.6563,.5258;2.5388,3.1976,2.8128;-.5345,.6552,-.8383;2.1182,-.9105,-.9878;2.1025,-.4958,-.1114;1.3093,.4839,1.4064;1.8221,1.1423,1.931;-.1178,-1.2866,2.7772;-1.025,-1.1613,2.4664;-2.4257,-.4416,1.15;-2.5395,-1.0713,.3847;-3.3038,-.1453,1.4067;-.1667,.9711,-4.3233;-.9011,.9678,-4.9415;.6323,1.0416,-4.8501;-.2641,-.2698,-1.9522;-.221,.1627,-2.8376;.6379,-.6189,-1.7359;.915,-.1719,2.0337; -686.92729370 588.21217143 -1275.13946513 -2106.59425797 831.45479284 -1369.64695118 682.71965748 2.00616305 45.000068131891 45.000068131891 90.000136263783 -45.140964005193 -4.024216972872 -49.165180978065 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.6505 -19.5870 -19.4656 -17.4855 -16.7616 -16.6282 -16.1702 -15.6040 -15.5768 -15.2982 -15.1785 -14.7579 -14.1317 -13.9461 -13.8926 -13.8377 -13.6587 -13.5466 -13.4748 -13.3971 -0.6031 -0.0076 0.0993 0.6714 0.7505 1.2923 2.1938 2.3697 2.4633 2.8819 3.5804 3.8348 4.6994 4.9742 5.9232 6.0430 6.1569 6.4808 6.8556 17.4175 17.5646 17.8758 19.4006 19.6858 19.9005 19.9756 20.3423 20.6435 20.9621 21.3418 21.5964 22.2430 22.4735 22.7288 22.8781 22.9669 23.0813 23.2201 23.4517 23.5008 24.0390 24.3356 24.7441 25.2830 26.0276 26.6253 26.6603 27.7088 27.9896 28.1993 28.5216 28.8453 28.9569 28.9804 29.1751 29.5373 29.7810 30.5642 31.2924 31.8284 33.4041 33.9382 34.2257 34.5787 34.7282 42.1103 43.1192 43.1655 44.3840 44.5454 44.5734 44.7018 44.7387 44.9254 44.9575 45.0088 45.0305 45.0493 45.0875 45.1181 45.2196 45.2603 45.3042 45.3432 45.3828 45.4580 45.6120 45.7167 46.0175 46.3322 47.0167 47.2981 47.9172 49.2572 49.4906 49.9793 50.2118 50.4303 50.5637 50.9069 61.9213 62.0389 63.0614 63.6072 63.9031 65.9607 67.5473 68.6375 68.8469 69.0412 69.1371 69.2754 69.9653 70.2893 71.9684 72.6228 72.6477 73.7584 75.0057 682.5562 684.6316 685.5933 687.1399 687.3855 690.1815 691.4879 692.8625 694.6644 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.861219 0.446740 0.461429 0.496618 0.442993 0.446986 -0.828675 0.453104 -0.877845 0.487574 0.452931 0.496483 -0.858250 0.457141 -0.935397 0.486208 -0.854837 0.453663 -0.887219 0.481556 0.457232 -0.829253 0.453305 0.453103 -0.936387 0.488557 0.476446 0.477013 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8612 0.5533 0.5386 0.5034 0.5570 0.5530 8.8287 0.5469 8.8778 0.5124 0.5471 0.5035 8.8582 0.5429 8.9354 0.5138 8.8548 0.5463 8.8872 0.5184 0.5428 8.8293 0.5467 0.5469 8.9364 0.5114 0.5236 0.5230 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8612 0.4467 0.4614 0.4966 0.4430 0.4470 -0.8287 0.4531 -0.8778 0.4876 0.4529 0.4965 -0.8582 0.4571 -0.9354 0.4862 -0.8548 0.4537 -0.8872 0.4816 0.4572 -0.8293 0.4533 0.4531 -0.9364 0.4886 0.4764 0.4770 1.6849 0.7841 0.7997 0.7769 0.7868 0.7837 1.7142 0.7771 1.7087 0.7914 0.7773 0.7774 1.6839 0.8024 1.6646 0.7911 1.6847 0.8023 1.7000 0.7918 0.7754 1.7123 0.7770 0.7772 1.6678 0.7872 0.7985 0.7957 1.6849 0.7841 0.7997 0.7769 0.7868 0.7837 1.7142 0.7771 1.7087 0.7914 0.7773 0.7774 1.6839 0.8024 1.6646 0.7911 1.6847 0.8023 1.7000 0.7918 0.7754 1.7123 0.7770 0.7772 1.6678 0.7872 0.7985 0.7957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7822 0.6999 0.1781 0.5273 0.2482 0.7857 0.7828 0.7765 0.7766 0.1507 0.5873 0.5281 0.2021 0.2485 0.7095 0.1655 0.6359 0.6325 0.7228 0.1592 0.6106 0.7727 0.7762 0.7765 0.1496 0.6338 0.6293 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009582879 -686.861749493847 0.55782 -0.10569 0.45214 -0.35317 0.47730 0.12413 0.16180 -0.06954 0.09226 0.47786 1.21461 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 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4721,-1.8286,-1.0537;-2.445,-2.7834,-1.1401;-1.7306,-1.4677,-1.5675;.1629,.9823,.6482;2.4818,-1.7908,-.8703;-.1614,-1.4054,3.7275;2.6577,2.2488,2.9065;3.5811,2.1155,3.1307;-.6914,1.1428,.0701;-1.4498,.6564,.5272;2.5373,3.1967,2.8162;-.5364,.6547,-.8386;2.1173,-.9114,-.9866;2.102,-.4951,-.1107;1.3099,.4828,1.4062;1.8218,1.1423,1.9304;-.1175,-1.2874,2.7766;-1.0247,-1.1604,2.4661;-2.4255,-.4423,1.1499;-2.541,-1.0701,.3833;-3.3029,-.1452,1.4076;-.1668,.9714,-4.3221;-.8998,.9659,-4.9411;.6325,1.0439,-4.848;-.2636,-.2706,-1.9519;-.2238,.1612,-2.8379;.6401,-.6165,-1.7371;.9139,-.1714,2.0342; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.2986572294 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 2.595e-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 0.200 sec Total time needed 0.208 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 5 143.9946 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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63.6208 63.9101 65.9759 67.5344 68.6505 68.8565 69.0607 69.1481 69.2755 69.9682 70.3010 71.9797 72.6283 72.6470 73.7493 74.9937 682.5587 684.6348 685.5968 687.1451 687.3922 690.1865 691.4918 692.8667 694.6589 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.861438 0.446819 0.461499 0.496547 0.443083 0.446927 -0.828689 0.453140 -0.877785 0.487538 0.452909 0.496511 -0.858526 0.457316 -0.935405 0.486172 -0.854633 0.453671 -0.887262 0.481732 0.457159 -0.829279 0.453286 0.453169 -0.936562 0.488472 0.476705 0.476922 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8614 0.5532 0.5385 0.5035 0.5569 0.5531 8.8287 0.5469 8.8778 0.5125 0.5471 0.5035 8.8585 0.5427 8.9354 0.5138 8.8546 0.5463 8.8873 0.5183 0.5428 8.8293 0.5467 0.5468 8.9366 0.5115 0.5233 0.5231 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4721,-1.8286,-1.0537;-2.445,-2.7834,-1.1401;-1.7306,-1.4677,-1.5675;.1629,.9823,.6482;2.4818,-1.7908,-.8703;-.1614,-1.4054,3.7275;2.6577,2.2488,2.9065;3.5811,2.1155,3.1307;-.6914,1.1428,.0701;-1.4498,.6564,.5272;2.5373,3.1967,2.8162;-.5364,.6547,-.8386;2.1173,-.9114,-.9866;2.102,-.4951,-.1107;1.3099,.4828,1.4062;1.8218,1.1423,1.9304;-.1175,-1.2874,2.7766;-1.0247,-1.1604,2.4661;-2.4255,-.4423,1.1499;-2.541,-1.0701,.3833;-3.3029,-.1452,1.4076;-.1668,.9714,-4.3221;-.8998,.9659,-4.9411;.6325,1.0439,-4.848;-.2636,-.2706,-1.9519;-.2238,.1612,-2.8379;.6401,-.6165,-1.7371;.9139,-.1714,2.0342; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.2986572294 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 2.595e-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 1.719 sec Total time needed 1.726 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 5 143.9946 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