Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 B F F F O 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 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3549,-.7814,1.302;-1.4805,-.4828,2.0869;.2277,.43,.8476;.5827,-1.4503,2.103;-.7141,-1.5578,.1233;-1.2571,-2.3097,.3684;2.5446,-1.8368,1.2568;-2.867,1.9595,.4295;2.3291,.8082,-1.3187;-1.3842,2.9961,.1684;-1.2281,2.8515,-.7899;3.5388,.8015,.0766;3.5528,-.1662,.2584;-.7642,2.3971,.5943;2.9637,1.1504,.7626;-3.4895,1.2084,.513;-3.0603,.6337,1.155;3.232,-1.8654,.5824;2.7387,-2.1149,-.2287;1.4913,.6206,-1.7891;.8696,.5312,-1.057;-2.4534,-.0241,-1.7793;-1.8205,-.5815,-1.307;-2.9684,.3843,-1.0553;-.9729,2.2214,-2.445;-1.5217,1.4139,-2.3524;-.0667,1.8953,-2.5023;1.5551,-2.2404,-1.5704;1.6239,-1.3373,-1.9221;.7421,-2.1931,-1.0438; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.8432695122 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 2.033e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3549,-.7814,1.302;-1.4805,-.4828,2.0869;.2277,.43,.8476;.5827,-1.4503,2.103;-.7141,-1.5578,.1233;-1.2571,-2.3097,.3684;2.5446,-1.8368,1.2568;-2.867,1.9595,.4295;2.3291,.8082,-1.3187;-1.3842,2.9961,.1684;-1.2281,2.8515,-.7899;3.5388,.8015,.0766;3.5528,-.1662,.2584;-.7642,2.3971,.5943;2.9637,1.1504,.7626;-3.4895,1.2084,.513;-3.0603,.6337,1.155;3.232,-1.8654,.5824;2.7387,-2.1149,-.2287;1.4913,.6206,-1.7891;.8696,.5312,-1.057;-2.4534,-.0241,-1.7793;-1.8205,-.5815,-1.307;-2.9684,.3843,-1.0553;-.9729,2.2214,-2.445;-1.5217,1.4139,-2.3524;-.0667,1.8953,-2.5023;1.5551,-2.2404,-1.5704;1.6239,-1.3373,-1.9221;.7421,-2.1931,-1.0438; -1010.05061943 1065.84326951 -2075.89388894 -3540.12178856 1464.22789962 -2014.05581382 1004.00519439 2.00602131 61.000020250286 61.000020250286 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-6.4961 -6.3081 5.3473 6.5336 6.8280 7.5631 7.8841 8.4259 8.7936 9.2108 9.6391 10.2227 10.7360 10.9576 11.1475 11.5007 11.6422 12.0648 12.1122 12.2779 12.5392 12.7193 14.1218 15.5362 16.7434 17.2598 18.2773 25.0865 25.7781 25.9547 26.4210 26.7687 26.9530 27.4617 27.5881 27.8914 28.3724 28.6290 28.8837 29.0278 29.2691 29.4910 29.8107 30.0137 30.4053 30.7450 30.9429 31.1528 31.5078 31.7563 31.9849 32.1725 32.5842 32.8651 33.0934 33.4552 33.6916 33.8223 34.2343 34.3911 34.5543 34.7663 35.1848 35.5770 35.7625 35.9038 36.2201 36.3061 36.4244 36.4350 36.8331 37.3508 38.0018 38.4713 39.1086 39.6450 40.0072 40.3586 40.6261 41.7621 41.9834 42.3417 42.6271 43.3030 44.4672 44.6688 45.2960 46.1726 48.2557 49.3441 49.6878 50.2947 50.6412 51.1380 51.1774 51.1976 51.4466 51.4882 51.5826 51.6485 51.7733 51.7924 51.8899 51.9382 52.0961 52.1209 52.1734 52.2117 52.2674 52.3304 52.3791 52.5060 52.6187 52.7298 52.9299 53.1687 53.3366 53.4462 54.0370 54.6793 55.5574 55.7568 55.8387 56.5580 57.0359 57.5251 57.6325 57.9015 58.8142 59.3711 59.8956 65.8832 68.8524 69.3286 69.9433 70.3773 70.4710 70.9680 71.0979 71.6122 72.1267 72.5909 73.1860 74.5769 75.9070 76.3581 76.7355 77.1973 77.2999 77.5481 77.6158 77.9084 78.0373 87.4272 91.1968 92.1301 92.2786 273.6855 690.6549 691.3971 695.4264 695.7987 696.2109 696.5643 697.6842 698.4287 698.9202 893.1687 894.3464 902.0382 -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 28 29 B F F F O 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 0.708494 -0.402822 -0.422229 -0.398320 -0.743686 0.427896 0.435357 0.438722 0.442989 -0.887849 0.441748 -0.874831 0.446230 0.421238 0.412091 -0.890099 0.431374 -0.892190 0.443010 -0.896508 0.434373 -0.899651 0.432684 0.435756 -0.896361 0.442193 0.427610 -0.888500 0.432506 0.438774 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 B F F F O 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 4.2915 9.4028 9.4222 9.3983 8.7437 0.5721 0.5646 0.5613 0.5570 8.8878 0.5583 8.8748 0.5538 0.5788 0.5879 8.8901 0.5686 8.8922 0.5570 8.8965 0.5656 8.8997 0.5673 0.5642 8.8964 0.5578 0.5724 8.8885 0.5675 0.5612 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7085 -0.4028 -0.4222 -0.3983 -0.7437 0.4279 0.4354 0.4387 0.4430 -0.8878 0.4417 -0.8748 0.4462 0.4212 0.4121 -0.8901 0.4314 -0.8922 0.4430 -0.8965 0.4344 -0.8997 0.4327 0.4358 -0.8964 0.4422 0.4276 -0.8885 0.4325 0.4388 3.6474 1.0047 0.9857 1.0094 1.8832 0.7924 0.8140 0.8337 0.8296 1.6422 0.8334 1.6493 0.8292 0.8228 0.8147 1.6437 0.8175 1.6490 0.8310 1.6565 0.8233 1.6356 0.8245 0.8359 1.6397 0.8304 0.8251 1.6548 0.8313 0.8223 3.6474 1.0047 0.9857 1.0094 1.8832 0.7924 0.8140 0.8337 0.8296 1.6422 0.8334 1.6493 0.8292 0.8228 0.8147 1.6437 0.8175 1.6490 0.8310 1.6565 0.8233 1.6356 0.8245 0.8359 1.6397 0.8304 0.8251 1.6548 0.8313 0.8223 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3559,-.7825,1.3023;-1.4807,-.4838,2.0875;.2261,.4289,.8472;.5828,-1.4506,2.1032;-.7158,-1.5597,.1248;-1.2579,-2.3114,.3713;2.5458,-1.8338,1.2574;-2.8656,1.9592,.4294;2.3301,.8069,-1.32;-1.3842,2.9965,.1675;-1.2301,2.8509,-.791;3.5408,.8021,.077;3.5528,-.1653,.2593;-.7643,2.3974,.5929;2.9649,1.1511,.7611;-3.4894,1.2094,.5132;-3.0609,.6334,1.1544;3.2305,-1.864,.5809;2.7343,-2.1178,-.2269;1.4914,.626,-1.7909;.8708,.5302,-1.0586;-2.451,-.0222,-1.7787;-1.8199,-.5827,-1.3078;-2.9686,.3803,-1.0535;-.9707,2.2221,-2.4429;-1.52,1.4146,-2.3529;-.065,1.8949,-2.4999;1.5548,-2.239,-1.572;1.6216,-1.3349,-1.9212;.7415,-2.1953,-1.0457; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.8273120353 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 2.034e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3565,-.7838,1.3025;-1.4805,-.4848,2.0882;.2251,.4273,.8463;.5833,-1.4513,2.1028;-.7174,-1.5619,.1261;-1.2588,-2.3134,.3741;2.5434,-1.8318,1.2572;-2.8656,1.9584,.4286;2.3302,.8113,-1.3206;-1.3854,2.9961,.166;-1.2294,2.8507,-.7922;3.5425,.8019,.0766;3.5532,-.1655,.2589;-.7648,2.3988,.5925;2.9664,1.1514,.76;-3.489,1.2084,.5135;-3.0606,.6335,1.1556;3.229,-1.8636,.5818;2.7334,-2.1154,-.227;1.493,.6237,-1.791;.8713,.5335,-1.059;-2.4502,-.0235,-1.779;-1.8188,-.5826,-1.3071;-2.9664,.3819,-1.0544;-.9706,2.2228,-2.4426;-1.5186,1.4144,-2.3518;-.0644,1.8968,-2.4978;1.5539,-2.2396,-1.5718;1.6211,-1.336,-1.9218;.7394,-2.1962,-1.0474; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.8038338532 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 2.034e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.035 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 4 211.8008096 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9153 0.8231 0.9229 0.8792 0.7841 0.7584 0.1471 0.6882 0.1389 0.6922 0.6774 0.7752 0.1564 0.6680 0.8058 0.1614 0.7618 0.1437 0.6773 0.1554 0.7351 0.1105 0.7404 0.6937 0.1492 0.6808 0.7547 0.7231 0.7255 0 1 0 2 0 3 0 4 4 5 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013096072 -1009.956581015880 2.70758 -2.53960 0.16798 5.24139 -6.13002 -0.88863 -14.11997 14.97193 0.85196 1.24246 3.15809 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 B F F F O 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 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3568,-.7849,1.3024;-1.4798,-.4856,2.0893;.2247,.4259,.8448;.5841,-1.452,2.1021;-.7188,-1.5637,.1269;-1.26,-2.3152,.3762;2.5395,-1.8312,1.2569;-2.8659,1.9584,.4287;2.3316,.8095,-1.323;-1.3863,2.9963,.1653;-1.2289,2.8508,-.793;3.5429,.8028,.076;3.5537,-.1651,.2566;-.7655,2.3995,.5926;2.968,1.1518,.7613;-3.4884,1.2074,.5132;-3.0604,.6336,1.1565;3.2269,-1.8623,.583;2.7336,-2.1119,-.2279;1.4919,.6257,-1.7907;.8728,.5333,-1.0568;-2.4486,-.0243,-1.7792;-1.8186,-.584,-1.306;-2.9647,.3833,-1.0557;-.9698,2.2232,-2.4421;-1.5175,1.4147,-2.351;-.0633,1.8977,-2.498;1.5522,-2.24,-1.5723;1.6214,-1.3361,-1.9213;.7381,-2.196,-1.0474; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.8408706112 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 2.032e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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 4 211.8008096 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5.3472 6.5354 6.8313 7.5609 7.8925 8.4251 8.7952 9.2075 9.6392 10.2198 10.7357 10.9558 11.1459 11.5113 11.6435 12.0744 12.1116 12.2762 12.5520 12.7326 14.1251 15.5454 16.7414 17.2619 18.2813 25.0889 25.7779 25.9606 26.4201 26.7623 26.9564 27.4661 27.5848 27.8824 28.3792 28.6310 28.8940 29.0366 29.2723 29.4912 29.8126 30.0142 30.4018 30.7457 30.9404 31.1517 31.5042 31.7548 31.9895 32.1682 32.5834 32.8699 33.0959 33.4566 33.6889 33.8136 34.2381 34.4027 34.5664 34.7767 35.1912 35.5679 35.7725 35.9070 36.2202 36.2955 36.4274 36.4433 36.8245 37.3468 38.0009 38.4675 39.0962 39.6412 40.0118 40.3613 40.6236 41.7505 41.9844 42.3382 42.6224 43.3077 44.4783 44.6505 45.3011 46.1860 48.2671 49.3523 49.6929 50.2945 50.6402 51.1316 51.1766 51.1941 51.4469 51.4933 51.5848 51.6536 51.7726 51.7939 51.8903 51.9311 52.0969 52.1210 52.1752 52.2117 52.2632 52.3312 52.3801 52.5073 52.6117 52.7355 52.9289 53.1793 53.3419 53.4423 54.0379 54.6899 55.5555 55.7577 55.8540 56.5560 57.0373 57.5273 57.6358 57.9041 58.8064 59.3766 59.9076 65.9019 68.8630 69.3384 69.9526 70.3754 70.4829 70.9760 71.1137 71.6229 72.1388 72.5938 73.2033 74.5916 75.9108 76.3620 76.7507 77.1880 77.3072 77.5561 77.6243 77.9559 78.0379 87.4338 91.2007 92.1370 92.2839 273.6995 690.6571 691.4009 695.4247 695.7894 696.2194 696.5851 697.6778 698.4311 698.9362 893.1766 894.3489 902.0428 -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 28 29 B F F F O 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 0.707824 -0.402297 -0.422246 -0.398834 -0.743337 0.427899 0.435721 0.438800 0.442961 -0.888036 0.442037 -0.874947 0.446153 0.420952 0.411984 -0.890213 0.431311 -0.892544 0.442839 -0.896295 0.434377 -0.899656 0.432930 0.435711 -0.896435 0.442281 0.427943 -0.888026 0.432283 0.438862 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 B F F F O 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 4.2922 9.4023 9.4222 9.3988 8.7433 0.5721 0.5643 0.5612 0.5570 8.8880 0.5580 8.8749 0.5538 0.5790 0.5880 8.8902 0.5687 8.8925 0.5572 8.8963 0.5656 8.8997 0.5671 0.5643 8.8964 0.5577 0.5721 8.8880 0.5677 0.5611 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7078 -0.4023 -0.4222 -0.3988 -0.7433 0.4279 0.4357 0.4388 0.4430 -0.8880 0.4420 -0.8749 0.4462 0.4210 0.4120 -0.8902 0.4313 -0.8925 0.4428 -0.8963 0.4344 -0.8997 0.4329 0.4357 -0.8964 0.4423 0.4279 -0.8880 0.4323 0.4389 3.6483 1.0053 0.9856 1.0088 1.8835 0.7924 0.8140 0.8337 0.8296 1.6420 0.8332 1.6489 0.8293 0.8228 0.8147 1.6434 0.8175 1.6488 0.8311 1.6568 0.8234 1.6357 0.8243 0.8360 1.6401 0.8303 0.8250 1.6551 0.8315 0.8221 3.6483 1.0053 0.9856 1.0088 1.8835 0.7924 0.8140 0.8337 0.8296 1.6420 0.8332 1.6489 0.8293 0.8228 0.8147 1.6434 0.8175 1.6488 0.8311 1.6568 0.8234 1.6357 0.8243 0.8360 1.6401 0.8303 0.8250 1.6551 0.8315 0.8221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9155 0.8230 0.9224 0.8793 0.7841 0.7578 0.1471 0.6881 0.1387 0.6924 0.6770 0.7754 0.1566 0.6681 0.8058 0.1614 0.7619 0.1436 0.6775 0.1554 0.7348 0.1104 0.7403 0.6937 0.1492 0.6807 0.7544 0.7234 0.7253 0 1 0 2 0 3 0 4 4 5 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013097100 -1009.956583251236 2.71166 -2.53968 0.17198 5.25076 -6.13839 -0.88762 -14.11712 14.97071 0.85359 1.24341 3.16050 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 B F F F O 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 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3568,-.7849,1.3024;-1.4798,-.4856,2.0893;.2247,.4259,.8448;.5841,-1.452,2.1021;-.7188,-1.5637,.1269;-1.26,-2.3152,.3762;2.5395,-1.8312,1.2569;-2.8659,1.9584,.4287;2.3316,.8095,-1.323;-1.3863,2.9963,.1653;-1.2289,2.8508,-.793;3.5429,.8028,.076;3.5537,-.1651,.2566;-.7655,2.3995,.5926;2.968,1.1518,.7613;-3.4884,1.2074,.5132;-3.0604,.6336,1.1565;3.2269,-1.8623,.583;2.7336,-2.1119,-.2279;1.4919,.6257,-1.7907;.8728,.5333,-1.0568;-2.4486,-.0243,-1.7792;-1.8186,-.584,-1.306;-2.9647,.3833,-1.0557;-.9698,2.2232,-2.4421;-1.5175,1.4147,-2.351;-.0633,1.8977,-2.498;1.5522,-2.24,-1.5723;1.6214,-1.3361,-1.9213;.7381,-2.196,-1.0474; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.8408706112 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 2.032e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.029 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 4 211.8008096 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