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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2998,-1.9456,.622;.952,-2.3899,.1568;-1.0535,-1.4962,-.4708;-.9734,-2.9134,1.3015;-.0235,-.7961,1.5612;.8128,-.1913,1.4314;-.8274,-.2402,1.8388;1.125,2.5179,-.977;-1.7933,1.8338,-.7733;-2.0299,.6788,2.1118;-2.0468,1.3651,1.4076;1.9393,.7139,1.2488;1.6384,1.5639,.8295;-2.8503,.1854,2.0404;2.5639,.3228,.6282;1.0209,2.8235,-.0643;.0615,2.8564,.0783;-1.8219,2.4056,.0487;-2.4479,3.1127,-.1193;-1.5734,.8426,-2.0115;-1.5652,-.0447,-1.6296;-.6625,.9784,-2.3273;1.1648,1.2532,-2.4938;1.6743,.4874,-2.1512;1.5343,1.4728,-3.3507;2.5287,-.7887,-1.335;1.9399,-1.4251,-.8889;3.2321,-1.306,-1.732; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.7998952261 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 1.898e-02 Time for diagonalization 0.019 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 0.031 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2998,-1.9456,.622;.952,-2.3899,.1568;-1.0535,-1.4962,-.4708;-.9734,-2.9134,1.3015;-.0235,-.7961,1.5612;.8128,-.1913,1.4314;-.8274,-.2402,1.8388;1.125,2.5179,-.977;-1.7933,1.8338,-.7733;-2.0299,.6788,2.1118;-2.0468,1.3651,1.4076;1.9393,.7139,1.2488;1.6384,1.5639,.8295;-2.8503,.1854,2.0404;2.5639,.3228,.6282;1.0209,2.8235,-.0643;.0615,2.8564,.0783;-1.8219,2.4056,.0487;-2.4479,3.1127,-.1193;-1.5734,.8426,-2.0115;-1.5652,-.0447,-1.6296;-.6625,.9784,-2.3273;1.1648,1.2532,-2.4938;1.6743,.4874,-2.1512;1.5343,1.4728,-3.3507;2.5287,-.7887,-1.335;1.9399,-1.4251,-.8889;3.2321,-1.306,-1.732; -934.27174334 950.79989523 -1885.07163857 -3189.65469728 1304.58305871 -1862.89751801 928.62577467 2.00607992 55.999981968147 55.999981968147 111.999963936293 -59.255082238800 -5.084355283714 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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 0.0000 0.0000 0.0000 0.0000 -681.8163 -681.5696 -681.0530 -531.3174 -531.1995 -531.1015 -530.9599 -530.8443 -530.5487 -530.5074 -530.2536 -192.1540 -35.5693 -34.3818 -34.0519 -31.5077 -31.4059 -31.1151 -30.9841 -30.7495 -30.4954 -30.2843 -30.0433 -17.7777 -17.5176 -17.3623 -17.1335 -17.0270 -16.7680 -16.5473 -16.3917 -16.1554 -15.8230 -15.1259 -14.9037 -14.0339 -13.6466 -13.3817 -12.9975 -12.7881 -12.7207 -12.7038 -12.4013 -12.2196 -12.0591 -11.8517 -11.5896 -11.2871 -11.1940 -11.1285 -10.9452 -10.7410 -10.5614 -10.3849 -10.3387 -10.0160 2.0290 2.8140 3.3953 3.8796 4.5079 4.8578 5.6582 6.2732 6.6546 7.2310 7.4282 7.7200 8.0954 8.2199 8.8213 8.8973 9.1331 9.5845 10.0359 10.9078 11.4950 13.0956 14.1536 15.2724 21.2523 22.3063 22.5088 22.9713 23.1781 23.2988 23.5924 23.9120 24.1296 24.2468 24.6827 25.2911 25.5376 25.7896 25.9692 26.1154 26.4381 26.8068 27.5593 27.7521 28.4563 28.5764 29.1877 29.4478 29.6054 30.1580 30.3823 30.7493 31.2345 31.3644 31.7687 31.9249 32.0514 32.4179 32.6795 32.9682 33.1568 33.2548 33.4111 33.8709 34.5406 34.6057 34.8320 35.5432 35.6957 35.9534 36.2514 36.5020 36.9200 36.9673 37.4362 37.9938 38.6137 40.8944 41.1429 41.9860 42.2472 45.3514 46.0167 46.1629 46.9581 47.2757 47.3674 47.6045 47.6348 47.7094 47.8072 47.8604 47.9646 48.0151 48.1028 48.1579 48.3221 48.3615 48.4819 48.6494 48.6762 49.0067 49.0485 49.2397 49.5399 49.9782 50.3410 50.8253 51.3431 52.0440 52.3578 52.6243 52.9563 53.1962 54.0276 54.0751 54.3633 54.8985 56.3945 60.0454 65.6274 67.0559 67.7031 67.9660 68.2210 68.6857 68.8889 69.2224 69.4988 69.8731 70.1279 73.2098 73.7318 73.8151 74.1326 75.0405 75.2477 76.1561 76.8170 80.7926 82.1784 88.0402 89.0934 89.8288 270.7033 687.1513 689.2154 691.0696 692.8482 693.2941 695.3467 695.6117 698.3646 890.3582 891.5385 899.4037 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745757 -0.403019 -0.396359 -0.340310 -0.811050 0.514679 0.517457 0.438540 0.468215 -0.863255 0.467282 -0.883617 0.467993 0.437886 0.439199 -0.881559 0.445876 -0.887891 0.434940 -0.888592 0.457122 0.452718 -0.875538 0.468791 0.434588 -0.882442 0.483265 0.439326 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2542 9.4030 9.3964 9.3403 8.8111 0.4853 0.4825 0.5615 0.5318 8.8633 0.5327 8.8836 0.5320 0.5621 0.5608 8.8816 0.5541 8.8879 0.5651 8.8886 0.5429 0.5473 8.8755 0.5312 0.5654 8.8824 0.5167 0.5607 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7458 -0.4030 -0.3964 -0.3403 -0.8111 0.5147 0.5175 0.4385 0.4682 -0.8633 0.4673 -0.8836 0.4680 0.4379 0.4392 -0.8816 0.4459 -0.8879 0.4349 -0.8886 0.4571 0.4527 -0.8755 0.4688 0.4346 -0.8824 0.4833 0.4393 3.5889 1.0092 1.0152 1.0759 1.8172 0.7586 0.7555 0.8204 0.8062 1.6936 0.8036 1.6818 0.8090 0.7903 0.8092 1.6688 0.8175 1.6778 0.7932 1.6705 0.8020 0.8131 1.6840 0.8018 0.7932 1.6713 0.7839 0.7903 3.5889 1.0092 1.0152 1.0759 1.8172 0.7586 0.7555 0.8204 0.8062 1.6936 0.8036 1.6818 0.8090 0.7903 0.8092 1.6688 0.8175 1.6778 0.7932 1.6705 0.8020 0.8131 1.6840 0.8018 0.7932 1.6713 0.7839 0.7903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8468 0.9016 1.0459 0.7273 0.1180 0.4958 0.5398 0.2523 0.2081 0.7276 0.5990 0.2025 0.6539 0.7880 0.1459 0.6245 0.7543 0.1834 0.7145 0.1027 0.7900 0.7238 0.6992 0.1132 0.6566 0.7909 0.1404 0.6572 0.7888 0 1 0 2 0 3 0 4 1 26 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 15 16 16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011786055 -934.182328935164 3.58954 -3.20302 0.38652 21.76218 -20.39242 1.36977 -7.00444 4.97433 -2.03010 2.47931 6.30190 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2995,-1.9458,.6222;.9522,-2.3903,.1567;-1.053,-1.496,-.4706;-.9737,-2.9133,1.3019;-.0232,-.7964,1.5617;.8131,-.1914,1.4314;-.827,-.2405,1.8392;1.125,2.5187,-.9769;-1.793,1.835,-.7739;-2.0299,.6782,2.1121;-2.0462,1.3652,1.4084;1.9388,.714,1.2479;1.6371,1.564,.8292;-2.85,.185,2.0399;2.5619,.3227,.6259;1.0206,2.8244,-.0643;.061,2.8566,.0783;-1.8224,2.4054,.049;-2.4481,3.1129,-.1186;-1.573,.843,-2.0117;-1.5649,-.0442,-1.6299;-.6619,.9788,-2.3269;1.1649,1.253,-2.4943;1.6752,.4879,-2.1512;1.5344,1.4724,-3.3512;2.5281,-.7895,-1.3351;1.9398,-1.4263,-.8886;3.2326,-1.3061,-1.7303; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.7835894258 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 1.899e-02 Time for diagonalization 0.012 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 0.023 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2995,-1.9458,.6222;.9522,-2.3903,.1567;-1.053,-1.496,-.4706;-.9737,-2.9133,1.3019;-.0232,-.7964,1.5617;.8131,-.1914,1.4314;-.827,-.2405,1.8392;1.125,2.5187,-.9769;-1.793,1.835,-.7739;-2.0299,.6782,2.1121;-2.0462,1.3652,1.4084;1.9388,.714,1.2479;1.6371,1.564,.8292;-2.85,.185,2.0399;2.5619,.3227,.6259;1.0206,2.8244,-.0643;.061,2.8566,.0783;-1.8224,2.4054,.049;-2.4481,3.1129,-.1186;-1.573,.843,-2.0117;-1.5649,-.0442,-1.6299;-.6619,.9788,-2.3269;1.1649,1.253,-2.4943;1.6752,.4879,-2.1512;1.5344,1.4724,-3.3512;2.5281,-.7895,-1.3351;1.9398,-1.4263,-.8886;3.2326,-1.3061,-1.7303; -934.27175213 950.78358943 -1885.05534156 -3189.61952642 1304.56418486 -1862.89750124 928.62574911 2.00607996 55.999980491117 55.999980491117 111.999960982234 -59.255049773546 -5.084346442717 -64.339396216263 0 1 2 3 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745936 -0.402995 -0.396376 -0.340442 -0.811092 0.514648 0.517449 0.438508 0.468227 -0.863306 0.467309 -0.883625 0.467971 0.437915 0.439191 -0.881467 0.445853 -0.887913 0.434947 -0.888607 0.457118 0.452728 -0.875556 0.468821 0.434598 -0.882510 0.483323 0.439345 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2541 9.4030 9.3964 9.3404 8.8111 0.4854 0.4826 0.5615 0.5318 8.8633 0.5327 8.8836 0.5320 0.5621 0.5608 8.8815 0.5541 8.8879 0.5651 8.8886 0.5429 0.5473 8.8756 0.5312 0.5654 8.8825 0.5167 0.5607 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7459 -0.4030 -0.3964 -0.3404 -0.8111 0.5146 0.5174 0.4385 0.4682 -0.8633 0.4673 -0.8836 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16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011786115 -934.182340137379 3.58938 -3.20066 0.38872 21.76438 -20.39297 1.37141 -7.00515 4.97572 -2.02943 2.48001 6.30370 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2992,-1.9461,.6222;.9525,-2.3905,.1566;-1.0525,-1.4961,-.4707;-.9736,-2.9136,1.302;-.023,-.7967,1.5621;.8131,-.1914,1.4311;-.827,-.2411,1.8394;1.1247,2.5201,-.9771;-1.794,1.8343,-.7729;-2.0296,.6782,2.1123;-2.0464,1.3646,1.408;1.938,.7141,1.2469;1.6367,1.5642,.828;-2.8496,.1847,2.0408;2.5609,.3224,.625;1.0202,2.8253,-.0643;.0607,2.8577,.0784;-1.822,2.406,.0491;-2.4484,3.1129,-.1184;-1.5721,.8438,-2.0118;-1.5642,-.0436,-1.6306;-.661,.9796,-2.3268;1.1659,1.2533,-2.494;1.6746,.4869,-2.1514;1.535,1.4717,-3.3513;2.5284,-.79,-1.334;1.9393,-1.4268,-.8883;3.232,-1.3069,-1.7301; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.7812433073 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 1.898e-02 Time for diagonalization 0.014 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 0.031 sec 0 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.746066 -0.402960 -0.396415 -0.340579 -0.811152 0.514670 0.517434 0.438516 0.468222 -0.863257 0.467275 -0.883686 0.467975 0.437894 0.439237 -0.881441 0.445890 -0.887860 0.434951 -0.888590 0.457080 0.452725 -0.875514 0.468769 0.434609 -0.882501 0.483310 0.439330 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2539 9.4030 9.3964 9.3406 8.8112 0.4853 0.4826 0.5615 0.5318 8.8633 0.5327 8.8837 0.5320 0.5621 0.5608 8.8814 0.5541 8.8879 0.5650 8.8886 0.5429 0.5473 8.8755 0.5312 0.5654 8.8825 0.5167 0.5607 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7461 -0.4030 -0.3964 -0.3406 -0.8112 0.5147 0.5174 0.4385 0.4682 -0.8633 0.4673 -0.8837 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16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011786406 -934.182323293118 3.58352 -3.19957 0.38395 21.76330 -20.39488 1.36842 -7.00692 4.97529 -2.03162 2.47941 6.30216 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2993,-1.9461,.6223;.9525,-2.3905,.1571;-1.0525,-1.4965,-.4708;-.9734,-2.9138,1.3019;-.023,-.7969,1.562;.8129,-.1912,1.4308;-.8271,-.2413,1.8394;1.1243,2.5204,-.9772;-1.7929,1.8351,-.7731;-2.0296,.6779,2.1123;-2.0466,1.3644,1.4082;1.9376,.7142,1.2463;1.6369,1.5645,.8275;-2.8497,.1843,2.041;2.5614,.3228,.6251;1.0199,2.8254,-.0644;.0604,2.8582,.0782;-1.8223,2.4059,.0495;-2.4482,3.1131,-.1181;-1.5721,.844,-2.0117;-1.5641,-.0433,-1.6302;-.6611,.9795,-2.3275;1.1655,1.2527,-2.4942;1.6752,.487,-2.1514;1.5354,1.4723,-3.351;2.528,-.7904,-1.3341;1.9391,-1.4271,-.888;3.2321,-1.3074,-1.7298; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.7890416728 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 1.898e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.745986 -0.402985 -0.396392 -0.340556 -0.811113 0.514720 0.517422 0.438483 0.468219 -0.863264 0.467273 -0.883738 0.468005 0.437902 0.439274 -0.881391 0.445908 -0.887856 0.434944 -0.888605 0.457065 0.452753 -0.875527 0.468774 0.434588 -0.882540 0.483331 0.439321 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2540 9.4030 9.3964 9.3406 8.8111 0.4853 0.4826 0.5615 0.5318 8.8633 0.5327 8.8837 0.5320 0.5621 0.5607 8.8814 0.5541 8.8879 0.5651 8.8886 0.5429 0.5472 8.8755 0.5312 0.5654 8.8825 0.5167 0.5607 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7460 -0.4030 -0.3964 -0.3406 -0.8111 0.5147 0.5174 0.4385 0.4682 -0.8633 0.4673 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15 15 16 16 17 17 18 19 20 19 21 21 22 22 23 22 24 23 25 25 26 25 27 -0.011786102 -934.182327274144 3.58593 -3.19825 0.38768 21.76749 -20.39482 1.37267 -7.00690 4.97634 -2.03055 2.48146 6.30738 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.2993,-1.9461,.6223;.9525,-2.3905,.1571;-1.0525,-1.4965,-.4708;-.9734,-2.9138,1.3019;-.023,-.7969,1.562;.8129,-.1912,1.4308;-.8271,-.2413,1.8394;1.1243,2.5204,-.9772;-1.7929,1.8351,-.7731;-2.0296,.6779,2.1123;-2.0466,1.3644,1.4082;1.9376,.7142,1.2463;1.6369,1.5645,.8275;-2.8497,.1843,2.041;2.5614,.3228,.6251;1.0199,2.8254,-.0644;.0604,2.8582,.0782;-1.8223,2.4059,.0495;-2.4482,3.1131,-.1181;-1.5721,.844,-2.0117;-1.5641,-.0433,-1.6302;-.6611,.9795,-2.3275;1.1655,1.2527,-2.4942;1.6752,.487,-2.1514;1.5354,1.4723,-3.351;2.528,-.7904,-1.3341;1.9391,-1.4271,-.888;3.2321,-1.3074,-1.7298; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.7890416728 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 1.898e-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 0.020 sec Total time needed 0.034 sec 0 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 4 195.8014096 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