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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6275,-.1156,.2317;-2.9081,-.6546,.1099;-.7623,-1.1848,.665;-1.1676,.3195,-1.0316;-1.564,.995,1.1426;-2.0022,.7779,1.9661;.1168,1.8684,1.409;1.1298,-.8412,1.5207;-.0139,-1.4721,-2.1704;2.775,-.5236,-1.0145;2.6406,-.5321,-.0454;1.405,1.8679,-1.3616;.5113,1.5119,-1.4047;2.132,-1.1681,-1.3459;1.9717,1.069,-1.3219;1.9882,-.4306,1.6676;1.7637,.5257,1.6919;1.0495,2.1436,1.4233;1.2665,2.227,.4749;.4647,-2.1967,-1.7582;.1011,-2.1769,-.8643; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.7098965700 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 2.238e-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 0.009 sec Total time needed 0.014 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6275,-.1156,.2317;-2.9081,-.6546,.1099;-.7623,-1.1848,.665;-1.1676,.3195,-1.0316;-1.564,.995,1.1426;-2.0022,.7779,1.9661;.1168,1.8684,1.409;1.1298,-.8412,1.5207;-.0139,-1.4721,-2.1704;2.775,-.5236,-1.0145;2.6406,-.5321,-.0454;1.405,1.8679,-1.3616;.5113,1.5119,-1.4047;2.132,-1.1681,-1.3459;1.9717,1.069,-1.3219;1.9882,-.4306,1.6676;1.7637,.5257,1.6919;1.0495,2.1436,1.4233;1.2665,2.227,.4749;.4647,-2.1967,-1.7582;.1011,-2.1769,-.8643; -781.18318247 668.70989657 -1449.89307904 -2430.33586491 980.44278586 -1557.75603170 776.57284923 2.00593677 46.000036251509 46.000036251509 92.000072503019 -49.181479484467 -4.178745839753 -53.360225324220 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 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7.4584 8.0873 8.2999 9.6834 10.1050 10.4199 11.3262 11.4555 11.7789 12.5840 12.7064 12.9371 13.0224 14.1420 16.2490 16.9616 17.7182 18.8432 26.1025 26.2248 27.1235 27.5264 28.2691 28.4599 29.1036 29.3161 29.6895 29.8944 30.1583 30.8540 30.9031 31.4039 32.1582 32.2433 32.6296 33.0435 33.4087 33.5620 34.1091 34.5909 34.6723 35.2587 35.5304 35.6026 35.9171 36.2310 36.8303 36.9401 37.4314 37.7997 38.5491 38.7334 39.2223 39.7172 40.3052 40.9379 41.2118 42.1930 42.8945 43.4255 44.0199 45.0255 46.2804 46.7226 48.6575 49.9033 50.1822 50.4863 51.7697 51.9053 52.0351 52.1136 52.1894 52.2121 52.5833 52.6698 52.7407 52.8192 52.8376 52.9991 53.1072 53.2019 53.3041 53.5398 53.6165 54.2492 55.2830 55.5880 56.2170 57.0409 57.8197 58.1411 58.6149 58.9540 60.6229 66.9960 68.9087 69.4988 70.3215 71.2980 71.6649 72.4529 72.6263 73.7967 75.5623 76.3199 76.9447 77.5868 78.1057 78.3097 78.6550 87.4869 91.0444 92.6475 92.9664 274.3854 691.5247 694.0231 696.7743 697.3778 698.3425 699.5215 893.1899 894.6657 902.2098 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689978 -0.395721 -0.440019 -0.418283 -0.715455 0.414373 0.443458 0.425220 0.428938 -0.904385 0.434730 -0.898276 0.426749 0.420888 0.435612 -0.898056 0.438718 -0.908935 0.432021 -0.858456 0.446901 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3100 9.3957 9.4400 9.4183 8.7155 0.5856 0.5565 0.5748 0.5711 8.9044 0.5653 8.8983 0.5733 0.5791 0.5644 8.8981 0.5613 8.9089 0.5680 8.8585 0.5531 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 0.6900 -0.3957 -0.4400 -0.4183 -0.7155 0.4144 0.4435 0.4252 0.4289 -0.9044 0.4347 -0.8983 0.4267 0.4209 0.4356 -0.8981 0.4387 -0.9089 0.4320 -0.8585 0.4469 3.6703 1.0071 0.9656 0.9839 1.8946 0.8013 0.8206 0.8256 0.8084 1.6267 0.8377 1.6290 0.8243 0.8413 0.8392 1.6331 0.8369 1.6335 0.8385 1.6674 0.8096 3.6703 1.0071 0.9656 0.9839 1.8946 0.8013 0.8206 0.8256 0.8084 1.6267 0.8377 1.6290 0.8243 0.8413 0.8392 1.6331 0.8369 1.6335 0.8385 1.6674 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.7934 0.8573 0.9617 0.7920 0.1031 0.7139 0.7618 0.7840 0.6914 0.7349 0.1543 0.1465 0.7599 0.6858 0.1382 0.1068 0.6771 0.1623 0.7024 0.7388 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008340780 -781.114185657582 14.90193 -15.98496 -1.08303 3.14842 -3.60525 -0.45682 0.01410 0.30531 0.31942 1.21806 3.09607 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6299,-.1153,.2316;-2.9103,-.6529,.1106;-.7648,-1.1856,.6632;-1.1695,.3191,-1.0317;-1.5649,.9946,1.1434;-2.0022,.7778,1.9673;.118,1.866,1.4091;1.1332,-.8416,1.5212;-.0106,-1.4773,-2.1751;2.7719,-.5215,-1.0145;2.6409,-.5371,-.0451;1.4051,1.8688,-1.3617;.5116,1.5128,-1.4061;2.1318,-1.1679,-1.3476;1.9722,1.0703,-1.3228;1.99,-.4274,1.668;1.7616,.5279,1.6938;1.049,2.1457,1.4242;1.2693,2.223,.4764;.4653,-2.1994,-1.7567;.1024,-2.1701,-.8633; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.6008320764 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 2.236e-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 0.011 sec Total time needed 0.020 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6299,-.1153,.2316;-2.9103,-.6529,.1106;-.7648,-1.1856,.6632;-1.1695,.3191,-1.0317;-1.5649,.9946,1.1434;-2.0022,.7778,1.9673;.118,1.866,1.4091;1.1332,-.8416,1.5212;-.0106,-1.4773,-2.1751;2.7719,-.5215,-1.0145;2.6409,-.5371,-.0451;1.4051,1.8688,-1.3617;.5116,1.5128,-1.4061;2.1318,-1.1679,-1.3476;1.9722,1.0703,-1.3228;1.99,-.4274,1.668;1.7616,.5279,1.6938;1.049,2.1457,1.4242;1.2693,2.223,.4764;.4653,-2.1994,-1.7567;.1024,-2.1701,-.8633; -781.18312950 668.60083208 -1449.78396158 -2430.11642763 980.33246606 -1557.76055445 776.57742495 2.00593077 46.000034858524 46.000034858524 92.000069717048 -49.182097634568 -4.178775858832 -53.360873493399 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 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6.2927 7.4583 8.0805 8.3039 9.6779 10.1044 10.4300 11.3280 11.4571 11.7805 12.5841 12.7027 12.9404 13.0268 14.1453 16.2481 16.9664 17.7324 18.8525 26.0989 26.2199 27.1266 27.5287 28.2747 28.4616 29.0980 29.3201 29.6928 29.8875 30.1542 30.8432 30.9045 31.4018 32.1625 32.2315 32.6224 33.0351 33.4154 33.5720 34.1134 34.5872 34.6671 35.2562 35.5380 35.6042 35.9182 36.2367 36.8317 36.9402 37.4290 37.8003 38.5460 38.7299 39.2237 39.7107 40.3089 40.9461 41.2203 42.1893 42.8919 43.4296 44.0102 45.0508 46.2632 46.7045 48.6571 49.9169 50.2086 50.4967 51.7599 51.9040 52.0309 52.1205 52.1862 52.2151 52.5773 52.6728 52.7405 52.8234 52.8386 52.9904 53.0995 53.1970 53.3049 53.5391 53.6220 54.2454 55.2785 55.5767 56.2179 57.0498 57.8084 58.1424 58.6144 58.9607 60.6318 67.0017 68.9164 69.5500 70.3310 71.2883 71.6550 72.4450 72.6363 73.8005 75.5694 76.3632 76.9670 77.5424 78.1408 78.3260 78.6632 87.4950 91.0433 92.6546 92.9905 274.3933 691.5279 694.0453 696.7667 697.3742 698.3418 699.5263 893.2010 894.6772 902.2161 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689644 -0.395166 -0.440233 -0.418336 -0.715453 0.414340 0.443507 0.424940 0.428628 -0.904361 0.434847 -0.898294 0.426665 0.420815 0.435974 -0.897806 0.438621 -0.908918 0.432067 -0.858663 0.447180 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3104 9.3952 9.4402 9.4183 8.7155 0.5857 0.5565 0.5751 0.5714 8.9044 0.5652 8.8983 0.5733 0.5792 0.5640 8.8978 0.5614 8.9089 0.5679 8.8587 0.5528 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 0.6896 -0.3952 -0.4402 -0.4183 -0.7155 0.4143 0.4435 0.4249 0.4286 -0.9044 0.4348 -0.8983 0.4267 0.4208 0.4360 -0.8978 0.4386 -0.9089 0.4321 -0.8587 0.4472 3.6707 1.0078 0.9653 0.9836 1.8945 0.8014 0.8206 0.8256 0.8084 1.6267 0.8375 1.6291 0.8243 0.8414 0.8388 1.6331 0.8372 1.6336 0.8386 1.6671 0.8097 3.6707 1.0078 0.9653 0.9836 1.8945 0.8014 0.8206 0.8256 0.8084 1.6267 0.8375 1.6291 0.8243 0.8414 0.8388 1.6331 0.8372 1.6336 0.8386 1.6671 0.8097 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9753 0.7929 0.8579 0.9616 0.7920 0.1031 0.7139 0.7624 0.7846 0.6915 0.7348 0.1541 0.1463 0.7602 0.6856 0.1383 0.1069 0.6767 0.1628 0.7022 0.7379 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008336609 -781.114197292582 14.92675 -15.99856 -1.07181 3.13892 -3.60541 -0.46649 0.01174 0.30228 0.31402 1.21037 3.07651 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6311,-.1151,.2316;-2.9114,-.6521,.1116;-.7653,-1.1859,.6616;-1.1712,.3195,-1.0316;-1.5651,.9941,1.1442;-2.0017,.7773,1.9684;.1174,1.8669,1.4099;1.1327,-.8413,1.5217;-.0089,-1.4836,-2.1806;2.7723,-.522,-1.0153;2.6405,-.5328,-.046;1.4068,1.8686,-1.3613;.5127,1.5145,-1.4064;2.1308,-1.168,-1.3463;1.9725,1.0691,-1.3224;1.9901,-.4286,1.6685;1.7639,.5274,1.6923;1.0494,2.1429,1.4245;1.2682,2.2246,.4767;.4676,-2.2004,-1.7541;.1003,-2.1654,-.8628; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.5740794828 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 2.235e-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 0.012 sec Total time needed 0.020 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 4 163.80260959999998 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6.2953 7.4572 8.0791 8.3082 9.6861 10.0982 10.4343 11.3287 11.4601 11.7848 12.5836 12.7126 12.9473 13.0259 14.1459 16.2465 16.9680 17.7391 18.8570 26.0994 26.2212 27.1274 27.5314 28.2765 28.4639 29.1037 29.3205 29.6883 29.8910 30.1577 30.8474 30.9077 31.4000 32.1580 32.2369 32.6210 33.0401 33.4188 33.5724 34.1267 34.5926 34.6599 35.2515 35.5447 35.6065 35.9206 36.2438 36.8312 36.9406 37.4319 37.7988 38.5449 38.7279 39.2265 39.7180 40.3097 40.9481 41.2188 42.1776 42.8876 43.4234 43.9883 45.0436 46.2847 46.7047 48.6588 49.9248 50.2192 50.5026 51.7616 51.9087 52.0304 52.1208 52.1893 52.2161 52.5804 52.6714 52.7400 52.8260 52.8432 52.9937 53.1004 53.1938 53.2985 53.5388 53.6303 54.2472 55.2795 55.5742 56.2243 57.0581 57.8038 58.1548 58.6201 58.9596 60.6290 67.0003 68.9209 69.5827 70.3378 71.2990 71.6512 72.4436 72.6317 73.8022 75.5711 76.3868 76.9735 77.5889 78.1310 78.3274 78.6730 87.4974 91.0495 92.6565 92.9990 274.3976 691.5359 694.0590 696.7677 697.3871 698.3419 699.5260 893.2045 894.6826 902.2197 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689512 -0.394804 -0.440371 -0.418351 -0.715561 0.414288 0.443551 0.424921 0.428281 -0.904513 0.434746 -0.898325 0.426591 0.421065 0.435915 -0.897881 0.438811 -0.908870 0.432098 -0.858750 0.447649 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3105 9.3948 9.4404 9.4184 8.7156 0.5857 0.5564 0.5751 0.5717 8.9045 0.5653 8.8983 0.5734 0.5789 0.5641 8.8979 0.5612 8.9089 0.5679 8.8588 0.5524 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 0.6895 -0.3948 -0.4404 -0.4184 -0.7156 0.4143 0.4436 0.4249 0.4283 -0.9045 0.4347 -0.8983 0.4266 0.4211 0.4359 -0.8979 0.4388 -0.9089 0.4321 -0.8588 0.4476 3.6709 1.0083 0.9652 0.9834 1.8943 0.8014 0.8206 0.8256 0.8084 1.6267 0.8376 1.6289 0.8243 0.8412 0.8389 1.6331 0.8369 1.6337 0.8385 1.6671 0.8095 3.6709 1.0083 0.9652 0.9834 1.8943 0.8014 0.8206 0.8256 0.8084 1.6267 0.8376 1.6289 0.8243 0.8412 0.8389 1.6331 0.8369 1.6337 0.8385 1.6671 0.8095 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9758 0.7921 0.8587 0.9615 0.7920 0.1031 0.7139 0.7625 0.7853 0.6915 0.7344 0.1545 0.1464 0.7604 0.6854 0.1382 0.1072 0.6766 0.1627 0.7023 0.7369 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008334660 -781.114204731100 14.93097 -16.00981 -1.07884 3.14515 -3.60095 -0.45580 0.00777 0.30062 0.30840 1.21110 3.07837 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6314,-.1142,.2311;-2.9116,-.6514,.1118;-.7644,-1.1854,.6592;-1.1728,.3229,-1.0315;-1.5649,.9937,1.1453;-2.001,.776,1.9696;.1178,1.866,1.4105;1.1332,-.8425,1.5226;-.0065,-1.4911,-2.1876;2.772,-.5217,-1.0161;2.6409,-.5309,-.0467;1.4069,1.8685,-1.3616;.5124,1.5152,-1.4063;2.13,-1.1683,-1.3456;1.972,1.0684,-1.3219;1.9903,-.4287,1.6678;1.7627,.527,1.6939;1.0499,2.142,1.4242;1.2675,2.2251,.4763;.4693,-2.2023,-1.7505;.0979,-2.1584,-.8606; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.5782118093 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 2.236e-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 0.011 sec Total time needed 0.017 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 4 163.80260959999998 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902.2181 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689689 -0.394778 -0.440569 -0.418132 -0.715551 0.414214 0.443575 0.424827 0.427758 -0.904655 0.434858 -0.898430 0.426571 0.421178 0.435894 -0.897858 0.438872 -0.908972 0.432142 -0.858821 0.448186 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3103 9.3948 9.4406 9.4181 8.7156 0.5858 0.5564 0.5752 0.5722 8.9047 0.5651 8.8984 0.5734 0.5788 0.5641 8.8979 0.5611 8.9090 0.5679 8.8588 0.5518 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 0.6897 -0.3948 -0.4406 -0.4181 -0.7156 0.4142 0.4436 0.4248 0.4278 -0.9047 0.4349 -0.8984 0.4266 0.4212 0.4359 -0.8979 0.4389 -0.9090 0.4321 -0.8588 0.4482 3.6706 1.0084 0.9651 0.9835 1.8943 0.8015 0.8206 0.8256 0.8084 1.6267 0.8375 1.6288 0.8243 0.8412 0.8390 1.6331 0.8368 1.6336 0.8385 1.6669 0.8094 3.6706 1.0084 0.9651 0.9835 1.8943 0.8015 0.8206 0.8256 0.8084 1.6267 0.8375 1.6288 0.8243 0.8412 0.8390 1.6331 0.8368 1.6336 0.8385 1.6669 0.8094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9758 0.7908 0.8597 0.9613 0.7921 0.1031 0.7138 0.7628 0.7863 0.6915 0.7341 0.1548 0.1462 0.7604 0.6851 0.1383 0.1074 0.6765 0.1627 0.7023 0.7354 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008334242 -781.114202349708 14.93004 -16.01354 -1.08349 3.13630 -3.59177 -0.45547 0.00987 0.29613 0.30600 1.21452 3.08705 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6327,-.1094,.2288;-2.9122,-.6483,.1121;-.7609,-1.1829,.6477;-1.1797,.3382,-1.0311;-1.5639,.9918,1.1515;-1.9977,.7689,1.9758;.1171,1.863,1.4117;1.1356,-.8451,1.5234;.0054,-1.5263,-2.2202;2.7693,-.5201,-1.0171;2.6413,-.5265,-.0474;1.4061,1.8682,-1.3608;.5104,1.518,-1.4067;2.1269,-1.1692,-1.3422;1.9688,1.0655,-1.3218;1.9915,-.4297,1.6701;1.763,.5264,1.6917;1.0498,2.1386,1.4254;1.2673,2.2234,.4773;.4769,-2.2114,-1.7336;.0878,-2.1234,-.8506; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.6145641739 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 2.235e-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 0.016 sec Total time needed 0.021 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 4 163.80260959999998 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894.6795 902.2051 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.690613 -0.394554 -0.441215 -0.417345 -0.715629 0.414182 0.443866 0.424438 0.425286 -0.904916 0.434699 -0.898926 0.426641 0.421636 0.435826 -0.897744 0.438872 -0.909044 0.432106 -0.859573 0.450780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3094 9.3946 9.4412 9.4173 8.7156 0.5858 0.5561 0.5756 0.5747 8.9049 0.5653 8.8989 0.5734 0.5784 0.5642 8.8977 0.5611 8.9090 0.5679 8.8596 0.5492 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 0.6906 -0.3946 -0.4412 -0.4173 -0.7156 0.4142 0.4439 0.4244 0.4253 -0.9049 0.4347 -0.8989 0.4266 0.4216 0.4358 -0.8977 0.4389 -0.9090 0.4321 -0.8596 0.4508 3.6690 1.0088 0.9652 0.9841 1.8941 0.8016 0.8203 0.8257 0.8087 1.6269 0.8376 1.6282 0.8243 0.8411 0.8391 1.6329 0.8369 1.6338 0.8386 1.6657 0.8089 3.6690 1.0088 0.9652 0.9841 1.8941 0.8016 0.8203 0.8257 0.8087 1.6269 0.8376 1.6282 0.8243 0.8411 0.8391 1.6329 0.8369 1.6338 0.8386 1.6657 0.8089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9761 0.7850 0.8639 0.9610 0.7921 0.1034 0.7133 0.7635 0.7906 0.6918 0.7329 0.1557 0.1461 0.7602 0.6843 0.1385 0.1085 0.6758 0.1634 0.7021 0.7282 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008334966 -781.114162110210 14.93326 -16.03091 -1.09765 3.09369 -3.54515 -0.45146 0.00277 0.26887 0.27164 1.21755 3.09477 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6318,-.1109,.2295;-2.9115,-.6496,.1116;-.7618,-1.1837,.6514;-1.1768,.3328,-1.0314;-1.5639,.9925,1.1493;-1.9987,.7711,1.9734;.1172,1.8644,1.4111;1.135,-.844,1.5232;.0003,-1.5115,-2.2059;2.77,-.5209,-1.0164;2.6413,-.5292,-.0467;1.4059,1.8682,-1.3612;.5108,1.5164,-1.4065;2.1281,-1.1693,-1.3431;1.9697,1.0666,-1.322;1.9913,-.429,1.6695;1.7627,.5268,1.6929;1.0497,2.1402,1.4247;1.267,2.2238,.4765;.4733,-2.2073,-1.7408;.0923,-2.1377,-.855; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.6492856485 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 2.235e-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 0.010 sec Total time needed 0.021 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 4 163.80260959999998 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902.2093 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.690228 -0.394770 -0.440965 -0.417572 -0.715583 0.414239 0.443759 0.424571 0.426439 -0.904802 0.434763 -0.898757 0.426651 0.421435 0.435879 -0.897782 0.438884 -0.909045 0.432119 -0.859394 0.449706 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3098 9.3948 9.4410 9.4176 8.7156 0.5858 0.5562 0.5754 0.5736 8.9048 0.5652 8.8988 0.5733 0.5786 0.5641 8.8978 0.5611 8.9090 0.5679 8.8594 0.5503 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 0.6902 -0.3948 -0.4410 -0.4176 -0.7156 0.4142 0.4438 0.4246 0.4264 -0.9048 0.4348 -0.8988 0.4267 0.4214 0.4359 -0.8978 0.4389 -0.9090 0.4321 -0.8594 0.4497 3.6697 1.0085 0.9651 0.9840 1.8942 0.8015 0.8204 0.8257 0.8085 1.6268 0.8376 1.6285 0.8243 0.8411 0.8390 1.6330 0.8369 1.6337 0.8386 1.6662 0.8092 3.6697 1.0085 0.9651 0.9840 1.8942 0.8015 0.8204 0.8257 0.8085 1.6268 0.8376 1.6285 0.8243 0.8411 0.8390 1.6330 0.8369 1.6337 0.8386 1.6662 0.8092 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9758 0.7874 0.8622 0.9612 0.7921 0.1033 0.7135 0.7632 0.7888 0.6917 0.7334 0.1552 0.1462 0.7602 0.6847 0.1385 0.1080 0.6761 0.1631 0.7021 0.7312 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008335750 -781.114190509600 14.92982 -16.02087 -1.09105 3.10674 -3.56102 -0.45429 0.00960 0.27691 0.28650 1.21608 3.09104 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6314,-.1102,.2293;-2.911,-.6494,.1112;-.7614,-1.1833,.6502;-1.1767,.3334,-1.0315;-1.5636,.9923,1.1499;-1.9982,.7702,1.9738;.1172,1.8644,1.4115;1.1358,-.8439,1.5237;.0005,-1.5127,-2.207;2.7696,-.5212,-1.0161;2.6415,-.5301,-.0463;1.4054,1.8679,-1.3615;.5104,1.5159,-1.4065;2.1278,-1.1696,-1.3427;1.9693,1.0667,-1.3218;1.9918,-.4284,1.6698;1.7625,.5271,1.6942;1.0495,2.1403,1.4242;1.2662,2.2233,.4759;.4732,-2.2069,-1.7404;.0918,-2.1359,-.8556; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.7046981603 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 2.235e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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 4 163.80260959999998 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6.2984 7.4408 8.0602 8.3435 9.7019 10.0799 10.4765 11.3207 11.4745 11.8027 12.5871 12.7281 12.9667 13.0270 14.1421 16.2351 16.9609 17.7359 18.8531 26.0871 26.2175 27.1287 27.5399 28.2917 28.4725 29.1043 29.3194 29.6542 29.8998 30.1501 30.8633 30.9014 31.3850 32.1683 32.2424 32.6213 33.0542 33.4341 33.5921 34.1749 34.5923 34.6796 35.2562 35.5646 35.6286 35.9265 36.2701 36.8378 36.9486 37.4473 37.7973 38.5544 38.7263 39.2278 39.7264 40.3074 40.9192 41.2120 42.0951 42.8539 43.4277 43.8873 45.0620 46.2922 46.7142 48.6559 49.9339 50.2037 50.5185 51.7571 51.9118 52.0325 52.1205 52.1967 52.2274 52.5888 52.6744 52.7448 52.8269 52.8439 53.0058 53.1002 53.1891 53.3012 53.5452 53.6764 54.2535 55.2630 55.5735 56.2421 57.1047 57.8264 58.2048 58.6331 58.9703 60.6104 66.9688 68.9153 69.7607 70.3438 71.3165 71.6538 72.4586 72.6538 73.8263 75.5535 76.4959 76.9753 77.6127 78.1445 78.3476 78.6915 87.4915 91.0389 92.6461 92.9931 274.3848 691.5781 694.1389 696.7829 697.4093 698.3509 699.5477 893.1919 894.6817 902.2099 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.690099 -0.394818 -0.440942 -0.417476 -0.715547 0.414283 0.443749 0.424557 0.426447 -0.904837 0.434775 -0.898779 0.426679 0.421451 0.435901 -0.897750 0.438906 -0.909082 0.432137 -0.859578 0.449825 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3099 9.3948 9.4409 9.4175 8.7155 0.5857 0.5563 0.5754 0.5736 8.9048 0.5652 8.8988 0.5733 0.5785 0.5641 8.8978 0.5611 8.9091 0.5679 8.8596 0.5502 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 0.6901 -0.3948 -0.4409 -0.4175 -0.7155 0.4143 0.4437 0.4246 0.4264 -0.9048 0.4348 -0.8988 0.4267 0.4215 0.4359 -0.8978 0.4389 -0.9091 0.4321 -0.8596 0.4498 3.6698 1.0084 0.9652 0.9842 1.8943 0.8015 0.8204 0.8257 0.8084 1.6267 0.8375 1.6285 0.8243 0.8411 0.8390 1.6330 0.8369 1.6336 0.8386 1.6660 0.8091 3.6698 1.0084 0.9652 0.9842 1.8943 0.8015 0.8204 0.8257 0.8084 1.6267 0.8375 1.6285 0.8243 0.8411 0.8390 1.6330 0.8369 1.6336 0.8386 1.6660 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9757 0.7873 0.8624 0.9613 0.7920 0.1033 0.7135 0.7633 0.7889 0.6917 0.7334 0.1551 0.1461 0.7601 0.6848 0.1385 0.1080 0.6761 0.1631 0.7020 0.7310 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008336432 -781.114253552266 14.92693 -16.01864 -1.09171 3.10178 -3.55751 -0.45573 0.01338 0.27415 0.28753 1.21745 3.09452 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.63,-.1106,.2296;-2.9096,-.6503,.1108;-.7605,-1.183,.6516;-1.1748,.331,-1.0317;-1.5632,.9925,1.1492;-1.9982,.77,1.9727;.1172,1.8643,1.4104;1.1357,-.842,1.5239;-.0001,-1.5051,-2.2022;2.7699,-.5227,-1.0144;2.6406,-.5329,-.0448;1.4039,1.8673,-1.3612;.5092,1.5144,-1.407;2.1279,-1.1699,-1.3424;1.9684,1.0669,-1.3225;1.992,-.4275,1.6718;1.7638,.5281,1.6941;1.0487,2.1421,1.424;1.2668,2.2224,.4758;.4694,-2.2058,-1.7448;.0933,-2.1395,-.8588; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.7697713927 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 2.233e-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 0.009 sec Total time needed 0.015 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 4 163.80260959999998 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902.2131 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689702 -0.395071 -0.440724 -0.417437 -0.715344 0.414450 0.443788 0.424604 0.426822 -0.904564 0.434654 -0.898619 0.426837 0.421132 0.435831 -0.897633 0.438765 -0.909155 0.432123 -0.859673 0.449513 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3103 9.3951 9.4407 9.4174 8.7153 0.5855 0.5562 0.5754 0.5732 8.9046 0.5653 8.8986 0.5732 0.5789 0.5642 8.8976 0.5612 8.9092 0.5679 8.8597 0.5505 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 0.6897 -0.3951 -0.4407 -0.4174 -0.7153 0.4145 0.4438 0.4246 0.4268 -0.9046 0.4347 -0.8986 0.4268 0.4211 0.4358 -0.8976 0.4388 -0.9092 0.4321 -0.8597 0.4495 3.6704 1.0080 0.9653 0.9844 1.8947 0.8014 0.8204 0.8257 0.8084 1.6267 0.8377 1.6287 0.8242 0.8413 0.8390 1.6332 0.8370 1.6335 0.8386 1.6659 0.8092 3.6704 1.0080 0.9653 0.9844 1.8947 0.8014 0.8204 0.8257 0.8084 1.6267 0.8377 1.6287 0.8242 0.8413 0.8390 1.6332 0.8370 1.6335 0.8386 1.6659 0.8092 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9754 0.7882 0.8618 0.9617 0.7919 0.1033 0.7135 0.7631 0.7882 0.6918 0.7339 0.1546 0.1462 0.7598 0.6853 0.1385 0.1077 0.6764 0.1630 0.7021 0.7320 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008338764 -781.114191541146 14.92136 -16.00645 -1.08508 3.10716 -3.56101 -0.45385 0.01229 0.27623 0.28851 1.21104 3.07823 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6305,-.1104,.2294;-2.91,-.65,.1111;-.7604,-1.183,.6508;-1.1757,.3328,-1.0315;-1.5633,.9923,1.1497;-1.998,.7696,1.9734;.1169,1.8647,1.4108;1.1357,-.8426,1.5241;.0003,-1.5098,-2.2065;2.7695,-.5219,-1.0149;2.6412,-.5318,-.0451;1.4041,1.8676,-1.3614;.5094,1.515,-1.4067;2.1283,-1.1706,-1.342;1.9686,1.0669,-1.3222;1.992,-.428,1.6714;1.7638,.5278,1.6934;1.0489,2.1413,1.4242;1.2667,2.2229,.476;.4714,-2.2064,-1.7426;.0913,-2.1368,-.8576; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.7415844999 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 2.234e-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 0.011 sec Total time needed 0.019 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 4 163.80260959999998 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7.4437 8.0625 8.3444 9.6982 10.0852 10.4767 11.3214 11.4720 11.8007 12.5879 12.7254 12.9626 13.0301 14.1452 16.2374 16.9648 17.7341 18.8553 26.0920 26.2199 27.1280 27.5380 28.2915 28.4711 29.1051 29.3207 29.6612 29.8990 30.1515 30.8623 30.9010 31.3857 32.1703 32.2399 32.6190 33.0494 33.4346 33.5891 34.1727 34.5899 34.6824 35.2583 35.5645 35.6277 35.9264 36.2654 36.8383 36.9477 37.4471 37.7971 38.5570 38.7277 39.2275 39.7249 40.3078 40.9214 41.2112 42.0995 42.8571 43.4281 43.8926 45.0672 46.2954 46.7143 48.6580 49.9335 50.2073 50.5209 51.7585 51.9105 52.0342 52.1210 52.1953 52.2241 52.5878 52.6763 52.7437 52.8265 52.8427 53.0049 53.0993 53.1909 53.3023 53.5424 53.6738 54.2521 55.2684 55.5756 56.2414 57.1060 57.8279 58.2037 58.6317 58.9751 60.6132 66.9774 68.9175 69.7687 70.3417 71.3147 71.6568 72.4575 72.6545 73.8205 75.5591 76.5090 76.9772 77.6052 78.1449 78.3397 78.6888 87.4967 91.0428 92.6479 92.9931 274.3892 691.5832 694.1466 696.7831 697.4043 698.3544 699.5425 893.1943 894.6802 902.2119 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689936 -0.394989 -0.440868 -0.417409 -0.715405 0.414355 0.443800 0.424584 0.426464 -0.904774 0.434680 -0.898734 0.426798 0.421362 0.435884 -0.897700 0.438820 -0.909133 0.432108 -0.859519 0.449741 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3101 9.3950 9.4409 9.4174 8.7154 0.5856 0.5562 0.5754 0.5735 8.9048 0.5653 8.8987 0.5732 0.5786 0.5641 8.8977 0.5612 8.9091 0.5679 8.8595 0.5503 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 0.6899 -0.3950 -0.4409 -0.4174 -0.7154 0.4144 0.4438 0.4246 0.4265 -0.9048 0.4347 -0.8987 0.4268 0.4214 0.4359 -0.8977 0.4388 -0.9091 0.4321 -0.8595 0.4497 3.6700 1.0081 0.9652 0.9843 1.8945 0.8014 0.8204 0.8257 0.8085 1.6266 0.8376 1.6286 0.8243 0.8411 0.8390 1.6331 0.8370 1.6336 0.8386 1.6660 0.8092 3.6700 1.0081 0.9652 0.9843 1.8945 0.8014 0.8204 0.8257 0.8085 1.6266 0.8376 1.6286 0.8243 0.8411 0.8390 1.6331 0.8370 1.6336 0.8386 1.6660 0.8092 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9755 0.7875 0.8622 0.9616 0.7920 0.1033 0.7135 0.7632 0.7888 0.6918 0.7336 0.1548 0.1461 0.7599 0.6851 0.1385 0.1079 0.6763 0.1630 0.7021 0.7313 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008337445 -781.114192141045 14.92228 -16.01060 -1.08832 3.10271 -3.55841 -0.45570 0.01068 0.27437 0.28505 1.21382 3.08528 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6305,-.1104,.2294;-2.91,-.65,.1111;-.7604,-1.183,.6508;-1.1757,.3328,-1.0315;-1.5633,.9923,1.1497;-1.998,.7696,1.9734;.1169,1.8647,1.4108;1.1357,-.8426,1.5241;.0003,-1.5098,-2.2065;2.7695,-.5219,-1.0149;2.6412,-.5318,-.0451;1.4041,1.8676,-1.3614;.5094,1.515,-1.4067;2.1283,-1.1706,-1.342;1.9686,1.0669,-1.3222;1.992,-.428,1.6714;1.7638,.5278,1.6934;1.0489,2.1413,1.4242;1.2667,2.2229,.476;.4714,-2.2064,-1.7426;.0913,-2.1368,-.8576; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 668.7415844999 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 2.234e-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 0.017 sec Total time needed 0.024 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 4 163.80260959999998 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