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:-2.5562,-.0384,1.7338;-3.0473,.6592,2.1731;-1.7493,-.1704,2.2462;1.1488,.6799,1.6953;1.7715,-1.8668,-.7974;-.4087,-2.7301,-.2485;-3.4566,-.3164,-2.7184;-4.3959,-.3908,-2.5415;1.5658,1.4601,1.2272;2.3892,1.1336,.6473;-3.3808,.015,-3.6154;.8521,1.8898,.6149;2.7225,-1.726,-.9518;2.9207,-2.0466,-1.8337;.3592,-.6544,2.2039;.7456,-1.1495,2.9317;.0456,-1.8848,-.193;-.5811,-1.1992,-.5462;3.3995,.6663,-.1996;4.3001,.7034,.1322;3.2231,-.2569,-.5338;-1.6281,.0959,-.7618;-2.2908,-.0147,-1.4781;-2.1148,.0853,.0976;-.2415,2.3412,-.2651;-.0402,2.9301,-.9956;-.7819,1.59,-.6035;.2911,-1.2609,1.4322; 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 600.3616086370 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 2.304e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.081 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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65.4648 65.8623 66.0611 68.1413 68.7388 69.0322 69.2861 69.6666 70.0024 70.3511 71.4701 72.5653 72.8862 74.7182 76.7762 682.8897 685.2522 685.5089 686.7846 688.8608 690.5187 691.7491 693.1230 694.3541 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 -0.844006 0.448209 0.448778 0.490850 0.462708 0.452234 -0.831095 0.451778 -0.887079 0.504652 0.451059 0.504989 -0.868138 0.445261 -0.876945 0.457854 -0.884464 0.477465 -0.882477 0.456894 0.483862 -0.934373 0.480391 0.471425 -0.875239 0.453376 0.473421 0.468610 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 8.8440 0.5518 0.5512 0.5091 0.5373 0.5478 8.8311 0.5482 8.8871 0.4953 0.5489 0.4950 8.8681 0.5547 8.8769 0.5421 8.8845 0.5225 8.8825 0.5431 0.5161 8.9344 0.5196 0.5286 8.8752 0.5466 0.5266 0.5314 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.4964 0.5357 0.2654 0.2324 0.7836 0.1810 0.7723 0.6490 0.6214 0.1473 0.1721 0.7723 0.6062 0.6509 0.6376 0.1505 0.7755 0.6424 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009894950 -686.864793953433 -1.31743 0.52299 -0.79443 -1.05918 0.54083 -0.51834 -1.14328 0.28570 -0.85758 1.27877 3.25036 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:-2.5563,-.0377,1.7335;-3.047,.6607,2.1721;-1.7502,-.1705,2.247;1.1496,.6807,1.6971;1.7716,-1.8673,-.799;-.4084,-2.729,-.2482;-3.4572,-.3142,-2.7185;-4.397,-.3965,-2.5408;1.5664,1.4609,1.229;2.3893,1.1343,.6483;-3.3826,.0156,-3.6165;.8525,1.89,.6165;2.723,-1.7272,-.9524;2.9216,-2.0486,-1.834;.3605,-.6544,2.2045;.7466,-1.1502,2.9318;.0454,-1.8833,-.194;-.5825,-1.1989,-.5471;3.3991,.6667,-.199;4.2994,.7018,.1341;3.2227,-.2553,-.5368;-1.6283,.0965,-.7625;-2.2904,-.0147,-1.4792;-2.1156,.0848,.0966;-.2406,2.3403,-.265;-.0394,2.9295,-.9953;-.7826,1.5902,-.6034;.2915,-1.2605,1.4326; 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 600.3039993285 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 2.306e-02 Time for diagonalization 0.036 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.081 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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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 -0.8440 0.4482 0.4487 0.4909 0.4626 0.4520 -0.8312 0.4518 -0.8869 0.5047 0.4512 0.5050 -0.8680 0.4451 -0.8769 0.4578 -0.8844 0.4774 -0.8824 0.4569 0.4838 -0.9344 0.4805 0.4714 -0.8754 0.4533 0.4735 0.4685 1.6959 0.7822 0.8024 0.7875 0.8018 0.7792 1.7064 0.7783 1.6952 0.7662 0.7788 0.7695 1.6769 0.7851 1.6990 0.7751 1.6976 0.7953 1.6798 0.7757 0.7907 1.6665 0.7949 0.7985 1.6813 0.7791 0.7970 0.8004 1.6959 0.7822 0.8024 0.7875 0.8018 0.7792 1.7064 0.7783 1.6952 0.7662 0.7788 0.7695 1.6769 0.7851 1.6990 0.7751 1.6976 0.7953 1.6798 0.7757 0.7907 1.6665 0.7949 0.7985 1.6813 0.7791 0.7970 0.8004 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7816 0.7383 0.1570 0.6024 0.1816 0.6861 0.1133 0.7769 0.7778 0.7782 0.1406 0.4965 0.5359 0.2653 0.2322 0.7837 0.1809 0.7723 0.6492 0.6214 0.1472 0.1721 0.7722 0.6065 0.6508 0.6378 0.1504 0.7755 0.6423 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009892396 -686.864788975332 -1.32197 0.52394 -0.79803 -1.06964 0.54328 -0.52635 -1.14463 0.28664 -0.85799 1.28454 3.26504 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:-2.5568,-.0374,1.7332;-3.0467,.6623,2.1708;-1.7508,-.1699,2.2469;1.1503,.6815,1.699;1.7717,-1.8674,-.8011;-.4097,-2.7274,-.2489;-3.4585,-.3137,-2.7189;-4.3977,-.4029,-2.5407;1.5671,1.4617,1.2309;2.3893,1.1342,.6495;-3.3856,.017,-3.6168;.8532,1.8899,.6179;2.7232,-1.7281,-.954;2.922,-2.0503,-1.8352;.3612,-.6542,2.2053;.7478,-1.1507,2.9319;.0454,-1.8825,-.1946;-.5814,-1.1971,-.548;3.3987,.6667,-.1987;4.2985,.7023,.1356;3.2237,-.256,-.5345;-1.6294,.0963,-.7637;-2.2923,-.0142,-1.4798;-2.116,.0863,.0957;-.2399,2.339,-.2648;-.0387,2.9288,-.9945;-.781,1.5886,-.604;.2935,-1.2591,1.4325; 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 600.2292304562 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 2.307e-02 Time for diagonalization 0.006 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 0.022 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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65.4646 65.8659 66.0466 68.1339 68.7269 68.9929 69.2833 69.6622 69.9929 70.3616 71.4793 72.5624 72.8423 74.7005 76.7633 682.8869 685.2486 685.5049 686.7766 688.8515 690.5115 691.7222 693.1240 694.3488 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 -0.843817 0.448147 0.448699 0.490861 0.462522 0.452038 -0.831428 0.451893 -0.886738 0.504519 0.451279 0.504980 -0.868059 0.445149 -0.876871 0.457815 -0.884455 0.477431 -0.882114 0.456909 0.483761 -0.934357 0.480567 0.471373 -0.875488 0.453376 0.473509 0.468497 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 8.8438 0.5519 0.5513 0.5091 0.5375 0.5480 8.8314 0.5481 8.8867 0.4955 0.5487 0.4950 8.8681 0.5549 8.8769 0.5422 8.8845 0.5226 8.8821 0.5431 0.5162 8.9344 0.5194 0.5286 8.8755 0.5466 0.5265 0.5315 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 -0.8438 0.4481 0.4487 0.4909 0.4625 0.4520 -0.8314 0.4519 -0.8867 0.5045 0.4513 0.5050 -0.8681 0.4451 -0.8769 0.4578 -0.8845 0.4774 -0.8821 0.4569 0.4838 -0.9344 0.4806 0.4714 -0.8755 0.4534 0.4735 0.4685 1.6961 0.7822 0.8023 0.7875 0.8019 0.7792 1.7062 0.7782 1.6955 0.7664 0.7787 0.7696 1.6767 0.7850 1.6990 0.7751 1.6976 0.7953 1.6802 0.7756 0.7908 1.6664 0.7948 0.7986 1.6812 0.7791 0.7970 0.8005 1.6961 0.7822 0.8023 0.7875 0.8019 0.7792 1.7062 0.7782 1.6955 0.7664 0.7787 0.7696 1.6767 0.7850 1.6990 0.7751 1.6976 0.7953 1.6802 0.7756 0.7908 1.6664 0.7948 0.7986 1.6812 0.7791 0.7970 0.8005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7817 0.7384 0.1570 0.6024 0.1817 0.6862 0.1132 0.7770 0.7777 0.7781 0.1406 0.4966 0.5361 0.2653 0.2321 0.7837 0.1807 0.7724 0.6493 0.6214 0.1471 0.1721 0.7723 0.6069 0.6507 0.6379 0.1505 0.7755 0.6423 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009890534 -686.864790290710 -1.31958 0.52403 -0.79555 -1.07056 0.54454 -0.52603 -1.14305 0.28704 -0.85602 1.28155 3.25744 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:-2.5568,-.0374,1.7332;-3.0467,.6623,2.1708;-1.7508,-.1699,2.2469;1.1503,.6815,1.699;1.7717,-1.8674,-.8011;-.4097,-2.7274,-.2489;-3.4585,-.3137,-2.7189;-4.3977,-.4029,-2.5407;1.5671,1.4617,1.2309;2.3893,1.1342,.6495;-3.3856,.017,-3.6168;.8532,1.8899,.6179;2.7232,-1.7281,-.954;2.922,-2.0503,-1.8352;.3612,-.6542,2.2053;.7478,-1.1507,2.9319;.0454,-1.8825,-.1946;-.5814,-1.1971,-.548;3.3987,.6667,-.1987;4.2985,.7023,.1356;3.2237,-.256,-.5345;-1.6294,.0963,-.7637;-2.2923,-.0142,-1.4798;-2.116,.0863,.0957;-.2399,2.339,-.2648;-.0387,2.9288,-.9945;-.781,1.5886,-.604;.2935,-1.2591,1.4325; 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 600.2292304562 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 2.307e-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 0.048 sec Total time needed 0.093 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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