Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3463,.9334,-1.3016;.7719,1.3856,.2006;.5776,1.5286,-2.0146;-1.1195,.739,-1.1132;.8249,-.4778,-1.512;1.3793,-1.5159,.2775;-1.4006,-.55,1.705;-1.6809,-.3072,.8057;.9206,1.523,1.1806;.1083,1.1807,1.5702;-.5457,-.9929,1.5884;1.5138,-.4085,1.316;1.0344,-1.482,-1.537;.162,-1.8808,-1.5435;-2.1025,.5789,-.8543;-2.3474,1.3847,-.396;1.414,-1.3713,1.2435; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.3252295799 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 2.827e-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 0.008 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3463,.9334,-1.3016;.7719,1.3856,.2006;.5776,1.5286,-2.0146;-1.1195,.739,-1.1132;.8249,-.4778,-1.512;1.3793,-1.5159,.2775;-1.4006,-.55,1.705;-1.6809,-.3072,.8057;.9206,1.523,1.1806;.1083,1.1807,1.5702;-.5457,-.9929,1.5884;1.5138,-.4085,1.316;1.0344,-1.482,-1.537;.162,-1.8808,-1.5435;-2.1025,.5789,-.8543;-2.3474,1.3847,-.396;1.414,-1.3713,1.2435; -457.11807059 293.32522958 -750.44330017 -1225.62649904 475.18319887 -911.61966150 454.50159092 2.00575681 29.999941909858 29.999941909858 59.999883819716 -30.016181174638 -2.679803316475 -32.695984491114 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 -525.2035 -525.1615 -525.1225 -525.0772 -524.8844 -524.2307 -25.4458 -25.1781 -25.0423 -24.8308 -24.7553 -23.1407 -11.1973 -11.1156 -10.9973 -10.8290 -10.7049 -8.6675 -7.8425 -7.5999 -7.4530 -7.2161 -6.5487 -5.2399 -5.1670 -5.0616 -4.9409 -4.8212 -4.1295 -4.0571 7.1023 8.5129 8.9610 9.1830 10.8765 10.9989 12.7386 13.0328 13.6356 14.7945 15.0953 26.7335 27.1877 27.7455 28.5566 28.8403 29.1443 30.2321 30.4119 30.7712 30.9304 31.3904 32.0166 32.4436 32.7248 32.9294 33.3417 33.5440 35.1463 35.3537 36.3424 37.3767 37.4372 37.8976 38.3053 39.4504 40.1053 42.2863 42.8696 43.7788 52.0061 52.8267 53.0530 53.1371 53.3146 53.5222 53.6327 53.7667 53.8154 53.9981 54.3746 54.5434 54.6470 54.8028 54.8933 55.0149 55.1135 55.2782 55.4340 56.3844 57.2772 58.1530 59.6221 60.1798 60.4160 72.6721 73.0059 73.5880 73.8916 74.2714 76.1256 78.2987 78.7471 81.1456 82.7404 83.2512 691.1810 694.6695 698.1668 698.9873 699.5559 702.5089 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938159 0.434731 0.359058 0.439351 0.446642 0.425310 -0.921931 0.414107 -0.919100 0.391399 0.411484 0.412949 -0.900314 0.384001 -0.901458 0.376789 -0.914860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9382 0.5653 0.6409 0.5606 0.5534 0.5747 8.9219 0.5859 8.9191 0.6086 0.5885 0.5871 8.9003 0.6160 8.9015 0.6232 8.9149 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9382 0.4347 0.3591 0.4394 0.4466 0.4253 -0.9219 0.4141 -0.9191 0.3914 0.4115 0.4129 -0.9003 0.3840 -0.9015 0.3768 -0.9149 1.6092 0.8460 0.8447 0.8364 0.8292 0.8484 1.5640 0.8563 1.5813 0.8564 0.8561 0.8523 1.5966 0.8305 1.5826 0.8352 1.5984 1.6092 0.8460 0.8447 0.8364 0.8292 0.8484 1.5640 0.8563 1.5813 0.8564 0.8561 0.8523 1.5966 0.8305 1.5826 0.8352 1.5984 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 0.2078 0.8315 0.2583 0.2483 0.6364 0.5729 0.5780 0.1501 0.7011 0.7196 0.7342 0.1383 0.7809 0.1211 0.1208 0.7326 0.8289 0.8332 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 14 8 9 8 11 10 16 11 16 12 13 14 15 -0.006112901 -457.076260485592 -0.62584 0.14430 -0.48154 1.10090 -0.48333 0.61758 -1.36153 0.49449 -0.86704 1.16835 2.96971 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3472,.9329,-1.302;.7664,1.391,.2002;.5777,1.5285,-2.0148;-1.119,.7406,-1.1134;.8247,-.4781,-1.5142;1.3731,-1.5184,.2785;-1.4022,-.553,1.706;-1.6797,-.3044,.8075;.9227,1.5203,1.1801;.1098,1.182,1.5721;-.5445,-.9899,1.5895;1.5106,-.4093,1.3151;1.0365,-1.4816,-1.5379;.1649,-1.8819,-1.5448;-2.1015,.5783,-.8541;-2.3481,1.3835,-.3965;1.4178,-1.3727,1.244; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2587645336 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 2.827e-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 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3472,.9329,-1.302;.7664,1.391,.2002;.5777,1.5285,-2.0148;-1.119,.7406,-1.1134;.8247,-.4781,-1.5142;1.3731,-1.5184,.2785;-1.4022,-.553,1.706;-1.6797,-.3044,.8075;.9227,1.5203,1.1801;.1098,1.182,1.5721;-.5445,-.9899,1.5895;1.5106,-.4093,1.3151;1.0365,-1.4816,-1.5379;.1649,-1.8819,-1.5448;-2.1015,.5783,-.8541;-2.3481,1.3835,-.3965;1.4178,-1.3727,1.244; -457.11800911 293.25876453 -750.37677364 -1225.48513847 475.10836483 -911.62260419 454.50459508 2.00575003 29.999944852172 29.999944852172 59.999889704344 -30.016429564671 -2.679783360891 -32.696212925562 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 -525.2085 -525.1600 -525.1142 -525.0839 -524.9006 -524.2355 -25.4479 -25.1825 -25.0464 -24.8408 -24.7606 -23.1468 -11.2047 -11.1162 -10.9995 -10.8288 -10.7132 -8.6705 -7.8422 -7.6063 -7.4505 -7.2230 -6.5570 -5.2366 -5.1646 -5.0660 -4.9482 -4.8307 -4.1337 -4.0649 7.0961 8.5082 8.9587 9.1708 10.8731 11.0030 12.7392 13.0479 13.6281 14.7838 15.0939 26.7331 27.1912 27.7491 28.5559 28.8309 29.1409 30.2361 30.4073 30.7681 30.9294 31.4037 32.0183 32.4323 32.7274 32.9123 33.3367 33.5431 35.1378 35.3418 36.3380 37.3663 37.4104 37.8971 38.3007 39.4433 40.0892 42.2638 42.9167 43.8421 52.0026 52.8269 53.0542 53.1370 53.3076 53.5197 53.6279 53.7638 53.8111 53.9873 54.3914 54.5403 54.6519 54.7915 54.8755 55.0136 55.1179 55.2766 55.4197 56.3893 57.2764 58.1453 59.6175 60.1812 60.4303 72.7248 72.9888 73.5867 73.9054 74.2875 76.1305 78.3073 78.7801 81.1017 82.7462 83.2437 691.1749 694.6880 698.1631 698.9892 699.5688 702.5029 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938079 0.434737 0.359078 0.439179 0.446729 0.425085 -0.921875 0.414040 -0.918291 0.391032 0.410987 0.413214 -0.900009 0.383873 -0.901245 0.376698 -0.915155 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9381 0.5653 0.6409 0.5608 0.5533 0.5749 8.9219 0.5860 8.9183 0.6090 0.5890 0.5868 8.9000 0.6161 8.9012 0.6233 8.9152 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9381 0.4347 0.3591 0.4392 0.4467 0.4251 -0.9219 0.4140 -0.9183 0.3910 0.4110 0.4132 -0.9000 0.3839 -0.9012 0.3767 -0.9152 1.6093 0.8459 0.8447 0.8366 0.8291 0.8486 1.5635 0.8564 1.5821 0.8564 0.8567 0.8521 1.5970 0.8305 1.5827 0.8352 1.5980 1.6093 0.8459 0.8447 0.8366 0.8291 0.8486 1.5635 0.8564 1.5821 0.8564 0.8567 0.8521 1.5970 0.8305 1.5827 0.8352 1.5980 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 0.2080 0.8315 0.2585 0.2480 0.6362 0.5728 0.5783 0.1502 0.7012 0.7196 0.7345 0.1384 0.7815 0.1214 0.1210 0.7321 0.8289 0.8332 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 14 8 9 8 11 10 16 11 16 12 13 14 15 -0.006110477 -457.076253411972 -0.64548 0.14969 -0.49578 1.11979 -0.48406 0.63573 -1.36128 0.49287 -0.86841 1.18495 3.01189 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3463,.9331,-1.3017;.7715,1.3857,.2006;.5768,1.5289,-2.0144;-1.1196,.7391,-1.1135;.8257,-.4778,-1.5126;1.3763,-1.5173,.2778;-1.4012,-.55,1.7065;-1.6804,-.3054,.8074;.9209,1.5226,1.1805;.1085,1.181,1.5704;-.5458,-.9913,1.59;1.5122,-.409,1.3152;1.0362,-1.4816,-1.5382;.1643,-1.881,-1.5456;-2.1022,.5783,-.8536;-2.348,1.3843,-.3969;1.415,-1.372,1.2435; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2900038959 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 2.827e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3463,.9331,-1.3017;.7715,1.3857,.2006;.5768,1.5289,-2.0144;-1.1196,.7391,-1.1135;.8257,-.4778,-1.5126;1.3763,-1.5173,.2778;-1.4012,-.55,1.7065;-1.6804,-.3054,.8074;.9209,1.5226,1.1805;.1085,1.181,1.5704;-.5458,-.9913,1.59;1.5122,-.409,1.3152;1.0362,-1.4816,-1.5382;.1643,-1.881,-1.5456;-2.1022,.5783,-.8536;-2.348,1.3843,-.3969;1.415,-1.372,1.2435; -457.11804930 293.29000390 -750.40805320 -1225.55163189 475.14357870 -911.62227586 454.50422656 2.00575093 29.999942353070 29.999942353070 59.999884706141 -30.016454112886 -2.679802618080 -32.696256730966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 -525.2030 -525.1623 -525.1239 -525.0825 -524.8883 -524.2318 -25.4484 -25.1815 -25.0461 -24.8353 -24.7582 -23.1427 -11.2004 -11.1183 -11.0000 -10.8317 -10.7081 -8.6686 -7.8431 -7.6038 -7.4533 -7.2189 -6.5514 -5.2395 -5.1670 -5.0647 -4.9459 -4.8248 -4.1312 -4.0588 7.1010 8.5119 8.9609 9.1777 10.8758 10.9999 12.7389 13.0355 13.6342 14.7923 15.0946 26.7325 27.1895 27.7470 28.5566 28.8374 29.1440 30.2345 30.4112 30.7739 30.9308 31.3945 32.0157 32.4388 32.7248 32.9207 33.3400 33.5406 35.1415 35.3486 36.3405 37.3771 37.4326 37.8953 38.2997 39.4458 40.0984 42.2882 42.8920 43.8010 52.0029 52.8260 53.0520 53.1358 53.3119 53.5198 53.6297 53.7654 53.8110 53.9944 54.3777 54.5413 54.6473 54.7976 54.8896 55.0130 55.1155 55.2771 55.4310 56.3857 57.2790 58.1507 59.6198 60.1840 60.4187 72.6889 72.9978 73.5868 73.8973 74.2839 76.1273 78.3066 78.7545 81.1407 82.7415 83.2490 691.1790 694.6756 698.1662 698.9853 699.5589 702.5065 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938173 0.434747 0.359081 0.439294 0.446653 0.425186 -0.921870 0.414172 -0.918908 0.391293 0.411316 0.412966 -0.900201 0.383969 -0.901451 0.376827 -0.914900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9382 0.5653 0.6409 0.5607 0.5533 0.5748 8.9219 0.5858 8.9189 0.6087 0.5887 0.5870 8.9002 0.6160 8.9015 0.6232 8.9149 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9382 0.4347 0.3591 0.4393 0.4467 0.4252 -0.9219 0.4142 -0.9189 0.3913 0.4113 0.4130 -0.9002 0.3840 -0.9015 0.3768 -0.9149 1.6092 0.8460 0.8447 0.8365 0.8292 0.8485 1.5639 0.8563 1.5815 0.8565 0.8563 0.8523 1.5968 0.8305 1.5826 0.8352 1.5983 1.6092 0.8460 0.8447 0.8365 0.8292 0.8485 1.5639 0.8563 1.5815 0.8565 0.8563 0.8523 1.5968 0.8305 1.5826 0.8352 1.5983 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 0.2078 0.8315 0.2584 0.2482 0.6363 0.5728 0.5782 0.1501 0.7012 0.7195 0.7345 0.1383 0.7810 0.1212 0.1207 0.7324 0.8289 0.8331 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 14 8 9 8 11 10 16 11 16 12 13 14 15 -0.006111536 -457.076263828573 -0.63230 0.14558 -0.48672 1.10454 -0.48324 0.62129 -1.36347 0.49452 -0.86896 1.17388 2.98376 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3464,.9328,-1.3018;.7687,1.3879,.2004;.5766,1.5288,-2.0144;-1.1193,.738,-1.1127;.8259,-.4781,-1.5134;1.3806,-1.516,.2767;-1.4009,-.5471,1.7074;-1.6814,-.3055,.8079;.922,1.52,1.1804;.1085,1.1823,1.5714;-.5475,-.9923,1.5908;1.5143,-.4099,1.3165;1.0365,-1.4819,-1.5383;.1646,-1.8814,-1.5476;-2.102,.5778,-.8531;-2.3481,1.3848,-.3978;1.4115,-1.3723,1.2429; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.3333950486 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 2.827e-02 Time for diagonalization 0.004 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 0.013 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3464,.9328,-1.3018;.7687,1.3879,.2004;.5766,1.5288,-2.0144;-1.1193,.738,-1.1127;.8259,-.4781,-1.5134;1.3806,-1.516,.2767;-1.4009,-.5471,1.7074;-1.6814,-.3055,.8079;.922,1.52,1.1804;.1085,1.1823,1.5714;-.5475,-.9923,1.5908;1.5143,-.4099,1.3165;1.0365,-1.4819,-1.5383;.1646,-1.8814,-1.5476;-2.102,.5778,-.8531;-2.3481,1.3848,-.3978;1.4115,-1.3723,1.2429; -457.11808237 293.33339505 -750.45147742 -1225.65169623 475.20021881 -911.62070789 454.50262551 2.00575455 29.999941578436 29.999941578436 59.999883156873 -30.016407060261 -2.679833156948 -32.696240217209 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 -525.1999 -525.1566 -525.1129 -525.0712 -524.8799 -524.2278 -25.4411 -25.1751 -25.0386 -24.8267 -24.7501 -23.1382 -11.1966 -11.1113 -10.9941 -10.8217 -10.7002 -8.6629 -7.8400 -7.5926 -7.4503 -7.2118 -6.5467 -5.2371 -5.1639 -5.0573 -4.9336 -4.8131 -4.1259 -4.0559 7.1086 8.5153 8.9642 9.1896 10.8798 11.0039 12.7469 13.0389 13.6371 14.7963 15.0983 26.7402 27.1930 27.7500 28.5559 28.8471 29.1444 30.2349 30.4137 30.7728 30.9308 31.3945 32.0236 32.4488 32.7309 32.9337 33.3481 33.5524 35.1469 35.3575 36.3601 37.3802 37.4367 37.9027 38.3131 39.4531 40.1085 42.2690 42.8532 43.7682 52.0074 52.8298 53.0583 53.1402 53.3171 53.5244 53.6359 53.7687 53.8214 54.0010 54.3756 54.5495 54.6516 54.8104 54.8940 55.0207 55.1171 55.2850 55.4342 56.3890 57.2796 58.1566 59.6252 60.1770 60.4255 72.6757 73.0227 73.6021 73.8970 74.2795 76.1298 78.3124 78.7571 81.1304 82.7441 83.2517 691.1842 694.6760 698.1650 698.9926 699.5582 702.5089 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938067 0.434673 0.358914 0.439327 0.446683 0.425364 -0.922139 0.414195 -0.919107 0.391475 0.411704 0.413231 -0.900326 0.383964 -0.901464 0.376718 -0.915145 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9381 0.5653 0.6411 0.5607 0.5533 0.5746 8.9221 0.5858 8.9191 0.6085 0.5883 0.5868 8.9003 0.6160 8.9015 0.6233 8.9151 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9381 0.4347 0.3589 0.4393 0.4467 0.4254 -0.9221 0.4142 -0.9191 0.3915 0.4117 0.4132 -0.9003 0.3840 -0.9015 0.3767 -0.9151 1.6091 0.8460 0.8448 0.8365 0.8291 0.8483 1.5639 0.8562 1.5813 0.8563 0.8559 0.8520 1.5965 0.8306 1.5825 0.8353 1.5982 1.6091 0.8460 0.8448 0.8365 0.8291 0.8483 1.5639 0.8562 1.5813 0.8563 0.8559 0.8520 1.5965 0.8306 1.5825 0.8353 1.5982 -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 0.2078 0.8316 0.2584 0.2481 0.6364 0.5728 0.5782 0.1498 0.7012 0.7196 0.7343 0.1382 0.7809 0.1210 0.1207 0.7324 0.8289 0.8332 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 14 8 9 8 11 10 16 11 16 12 13 14 15 -0.006110417 -457.076260553862 -0.62898 0.14537 -0.48361 1.10737 -0.48489 0.62249 -1.36479 0.49586 -0.86893 1.17321 2.98206 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3462,.9329,-1.3018;.7707,1.3862,.2005;.5762,1.529,-2.0143;-1.1194,.7381,-1.1126;.8263,-.4779,-1.5134;1.3773,-1.5171,.2773;-1.4016,-.5485,1.7077;-1.6812,-.3045,.8085;.9215,1.522,1.1804;.109,1.1812,1.5709;-.5467,-.9909,1.591;1.5119,-.4096,1.3157;1.0373,-1.4815,-1.5389;.1656,-1.8814,-1.5479;-2.1022,.5776,-.8531;-2.3485,1.3845,-.3978;1.4139,-1.3725,1.2432; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2751734971 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 2.827e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3462,.9329,-1.3018;.7707,1.3862,.2005;.5762,1.529,-2.0143;-1.1194,.7381,-1.1126;.8263,-.4779,-1.5134;1.3773,-1.5171,.2773;-1.4016,-.5485,1.7077;-1.6812,-.3045,.8085;.9215,1.522,1.1804;.109,1.1812,1.5709;-.5467,-.9909,1.591;1.5119,-.4096,1.3157;1.0373,-1.4815,-1.5389;.1656,-1.8814,-1.5479;-2.1022,.5776,-.8531;-2.3485,1.3845,-.3978;1.4139,-1.3725,1.2432; -457.11805058 293.27517350 -750.39322408 -1225.52451431 475.13129023 -911.62150748 454.50345690 2.00575264 29.999942227820 29.999942227820 59.999884455641 -30.016382298138 -2.679794189310 -32.696176487448 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 -525.2028 -525.1612 -525.1213 -525.0804 -524.8882 -524.2304 -25.4464 -25.1799 -25.0442 -24.8337 -24.7568 -23.1414 -11.1998 -11.1169 -10.9986 -10.8286 -10.7068 -8.6669 -7.8423 -7.6018 -7.4524 -7.2174 -6.5508 -5.2385 -5.1663 -5.0633 -4.9438 -4.8233 -4.1298 -4.0580 7.1025 8.5116 8.9616 9.1776 10.8764 11.0002 12.7406 13.0358 13.6345 14.7935 15.0955 26.7349 27.1904 27.7489 28.5569 28.8400 29.1431 30.2343 30.4113 30.7743 30.9302 31.3948 32.0168 32.4407 32.7266 32.9230 33.3402 33.5422 35.1401 35.3475 36.3446 37.3782 37.4312 37.8957 38.2997 39.4479 40.0982 42.2844 42.8854 43.7963 52.0015 52.8266 53.0535 53.1371 53.3126 53.5203 53.6312 53.7660 53.8128 53.9953 54.3777 54.5437 54.6480 54.8006 54.8904 55.0154 55.1172 55.2783 55.4325 56.3871 57.2799 58.1517 59.6195 60.1830 60.4208 72.6861 73.0007 73.5902 73.8984 74.2807 76.1263 78.3061 78.7563 81.1391 82.7406 83.2525 691.1786 694.6779 698.1659 698.9841 699.5591 702.5073 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938132 0.434747 0.359030 0.439321 0.446660 0.425238 -0.921898 0.414204 -0.918969 0.391321 0.411365 0.413006 -0.900215 0.383951 -0.901433 0.376768 -0.914963 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9381 0.5653 0.6410 0.5607 0.5533 0.5748 8.9219 0.5858 8.9190 0.6087 0.5886 0.5870 8.9002 0.6160 8.9014 0.6232 8.9150 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9381 0.4347 0.3590 0.4393 0.4467 0.4252 -0.9219 0.4142 -0.9190 0.3913 0.4114 0.4130 -0.9002 0.3840 -0.9014 0.3768 -0.9150 1.6092 0.8460 0.8447 0.8365 0.8292 0.8484 1.5640 0.8563 1.5814 0.8564 0.8562 0.8523 1.5967 0.8305 1.5826 0.8352 1.5982 1.6092 0.8460 0.8447 0.8365 0.8292 0.8484 1.5640 0.8563 1.5814 0.8564 0.8562 0.8523 1.5967 0.8305 1.5826 0.8352 1.5982 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 0.2079 0.8315 0.2584 0.2481 0.6363 0.5728 0.5782 0.1500 0.7012 0.7195 0.7345 0.1384 0.7809 0.1212 0.1206 0.7324 0.8289 0.8332 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 14 8 9 8 11 10 16 11 16 12 13 14 15 -0.006110080 -457.076265120004 -0.63279 0.14561 -0.48718 1.10571 -0.48384 0.62187 -1.36460 0.49487 -0.86974 1.17495 2.98649 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3462,.9329,-1.3018;.7707,1.3862,.2005;.5762,1.529,-2.0143;-1.1194,.7381,-1.1126;.8263,-.4779,-1.5134;1.3773,-1.5171,.2773;-1.4016,-.5485,1.7077;-1.6812,-.3045,.8085;.9215,1.522,1.1804;.109,1.1812,1.5709;-.5467,-.9909,1.591;1.5119,-.4096,1.3157;1.0373,-1.4815,-1.5389;.1656,-1.8814,-1.5479;-2.1022,.5776,-.8531;-2.3485,1.3845,-.3978;1.4139,-1.3725,1.2432; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.2751734971 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 2.827e-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 0.008 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.3462,.9329,-1.3018;.7707,1.3862,.2005;.5762,1.529,-2.0143;-1.1194,.7381,-1.1126;.8263,-.4779,-1.5134;1.3773,-1.5171,.2773;-1.4016,-.5485,1.7077;-1.6812,-.3045,.8085;.9215,1.522,1.1804;.109,1.1812,1.5709;-.5467,-.9909,1.591;1.5119,-.4096,1.3157;1.0373,-1.4815,-1.5389;.1656,-1.8814,-1.5479;-2.1022,.5776,-.8531;-2.3485,1.3845,-.3978;1.4139,-1.3725,1.2432; -457.11804150 293.27517350 -750.39321500 -1225.52415423 475.13093923 -911.62093577 454.50289426 2.00575386 29.999942227700 29.999942227700 59.999884455399 -30.016365761531 -2.679793666335 -32.696159427866 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 -525.2024 -525.1606 -525.1199 -525.0795 -524.8872 -524.2306 -25.4463 -25.1797 -25.0441 -24.8336 -24.7566 -23.1414 -11.1998 -11.1168 -10.9986 -10.8285 -10.7067 -8.6669 -7.8422 -7.6015 -7.4522 -7.2172 -6.5507 -5.2384 -5.1662 -5.0631 -4.9434 -4.8229 -4.1299 -4.0581 7.1025 8.5115 8.9616 9.1775 10.8764 11.0001 12.7405 13.0358 13.6345 14.7935 15.0954 26.7349 27.1904 27.7488 28.5569 28.8401 29.1431 30.2345 30.4114 30.7743 30.9303 31.3950 32.0169 32.4409 32.7267 32.9230 33.3402 33.5424 35.1401 35.3477 36.3446 37.3782 37.4311 37.8957 38.2997 39.4479 40.0982 42.2845 42.8856 43.7965 52.0016 52.8267 53.0536 53.1372 53.3127 53.5204 53.6312 53.7661 53.8130 53.9954 54.3779 54.5437 54.6481 54.8007 54.8905 55.0154 55.1172 55.2783 55.4326 56.3871 57.2799 58.1517 59.6196 60.1831 60.4209 72.6862 73.0008 73.5902 73.8985 74.2807 76.1262 78.3062 78.7565 81.1392 82.7406 83.2525 691.1789 694.6788 698.1667 698.9850 699.5596 702.5074 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938140 0.434742 0.359034 0.439318 0.446656 0.425228 -0.921881 0.414197 -0.918952 0.391311 0.411353 0.412993 -0.900203 0.383946 -0.901427 0.376766 -0.914940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9381 0.5653 0.6410 0.5607 0.5533 0.5748 8.9219 0.5858 8.9190 0.6087 0.5886 0.5870 8.9002 0.6161 8.9014 0.6232 8.9149 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9381 0.4347 0.3590 0.4393 0.4467 0.4252 -0.9219 0.4142 -0.9190 0.3913 0.4114 0.4130 -0.9002 0.3839 -0.9014 0.3768 -0.9149 1.6092 0.8460 0.8447 0.8365 0.8292 0.8485 1.5640 0.8563 1.5814 0.8564 0.8562 0.8523 1.5967 0.8305 1.5826 0.8352 1.5982 1.6092 0.8460 0.8447 0.8365 0.8292 0.8485 1.5640 0.8563 1.5814 0.8564 0.8562 0.8523 1.5967 0.8305 1.5826 0.8352 1.5982 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 0.2078 0.8315 0.2584 0.2481 0.6363 0.5728 0.5782 0.1500 0.7013 0.7195 0.7345 0.1384 0.7809 0.1212 0.1206 0.7324 0.8289 0.8332 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 14 8 9 8 11 10 16 11 16 12 13 14 15 -0.006110080 -457.076256041842 -0.63279 0.14564 -0.48715 1.10571 -0.48382 0.62188 -1.36460 0.49487 -0.86974 1.17494 2.98647