Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1298,.6222,-.5484;-.813,.0867,.0286;.7855,.7284,-.0691;4.303,-1.4283,1.2165;-3.9518,-2.9117,-.0077;-1.1327,3.1602,-2.1718;2.0333,.8483,.6601;2.4893,1.693,.6599;-1.7946,-.615,.8083;-1.5715,-.821,1.7194;2.7152,.1438,.5598;-2.2332,-1.4151,.4333;-2.9992,-2.8155,-.0722;-2.7149,-3.3655,-.8052;3.8604,-1.0812,.4388;4.4634,-1.2061,-.2977;-1.0047,2.9647,-1.2394;-1.7076,3.4159,-.7643;-.5005,1.5147,-.8123; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0888788111 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 2.293e-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 0.016 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1298,.6222,-.5484;-.813,.0867,.0286;.7855,.7284,-.0691;4.303,-1.4283,1.2165;-3.9518,-2.9117,-.0077;-1.1327,3.1602,-2.1718;2.0333,.8483,.6601;2.4893,1.693,.6599;-1.7946,-.615,.8083;-1.5715,-.821,1.7194;2.7152,.1438,.5598;-2.2332,-1.4151,.4333;-2.9992,-2.8155,-.0722;-2.7149,-3.3655,-.8052;3.8604,-1.0812,.4388;4.4634,-1.2061,-.2977;-1.0047,2.9647,-1.2394;-1.7076,3.4159,-.7643;-.5005,1.5147,-.8123; -458.05309004 270.08887881 -728.14196885 -1159.43353863 431.29156978 -913.37063823 455.31754819 2.00600799 30.000007771060 30.000007771060 60.000015542120 -30.116792242695 -2.677926316593 -32.794718559288 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 0.0000 0.0000 0.0000 0.0000 -535.0607 -534.7513 -534.1869 -534.1685 -534.1526 -534.1430 -35.6023 -34.6946 -34.3803 -34.2907 -33.9640 -33.8387 -21.2364 -21.1974 -20.5654 -20.1970 -20.1566 -20.0480 -20.0461 -17.5919 -16.6658 -16.5378 -15.9230 -15.3631 -15.1039 -14.5433 -14.1432 -14.0242 -13.9491 -13.9347 -0.6136 -0.2248 -0.1901 0.7160 1.0122 1.8968 2.2820 2.3077 3.1264 4.8767 5.2194 6.5994 7.2414 17.5034 17.7843 18.4975 19.2378 19.5625 19.6502 20.1779 20.8009 21.7404 21.7797 22.0519 22.3513 22.7464 22.9259 23.2774 23.4050 24.0938 24.2267 24.7548 27.4308 27.8984 28.0156 28.2263 28.4955 28.7874 28.9528 29.5925 30.1450 30.7198 33.1753 34.4920 42.4989 43.1489 43.2487 44.2252 44.2831 44.4343 44.6032 44.6782 44.6833 44.7784 44.8309 44.8460 44.8837 45.0588 45.1138 45.4837 45.7933 46.2909 46.9644 48.3843 48.7228 49.7365 49.8058 61.3419 61.8167 61.8472 65.0797 65.3971 68.3132 68.8796 68.9186 70.0343 71.8601 72.1212 74.9847 76.4311 682.6429 684.1566 685.1380 689.4067 691.0234 694.3222 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896559 0.511926 0.511472 0.455144 0.456049 0.463373 -0.882598 0.452600 -0.882093 0.454019 0.487816 0.488902 -0.832146 0.454624 -0.831848 0.454502 -0.829243 0.462606 0.501452 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8966 0.4881 0.4885 0.5449 0.5440 0.5366 8.8826 0.5474 8.8821 0.5460 0.5122 0.5111 8.8321 0.5454 8.8318 0.5455 8.8292 0.5374 0.4985 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8966 0.5119 0.5115 0.4551 0.4560 0.4634 -0.8826 0.4526 -0.8821 0.4540 0.4878 0.4889 -0.8321 0.4546 -0.8318 0.4545 -0.8292 0.4626 0.5015 1.6836 0.7608 0.7623 0.7755 0.7748 0.7685 1.6764 0.7791 1.6790 0.7773 0.7854 0.7850 1.7106 0.7762 1.7093 0.7762 1.7279 0.7693 0.7760 1.6836 0.7608 0.7623 0.7755 0.7748 0.7685 1.6764 0.7791 1.6790 0.7773 0.7854 0.7850 1.7106 0.7762 1.7093 0.7762 1.7279 0.7693 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5165 0.5222 0.5906 0.2403 0.2359 0.7748 0.7739 0.7675 0.7763 0.6340 0.7754 0.6316 0.1484 0.1508 0.7750 0.7753 0.7681 0.1808 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004542633 -458.019142034383 0.16989 -0.10932 0.06056 -0.19732 0.23964 0.04232 -0.34049 -0.14296 -0.48344 0.48906 1.24308 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1293,.6214,-.5484;-.8134,.0836,.0256;.786,.725,-.0685;4.3024,-1.4284,1.2145;-3.9524,-2.912,-.0108;-1.1311,3.1605,-2.1719;2.0331,.848,.6613;2.4862,1.6943,.6607;-1.7946,-.6146,.8092;-1.5699,-.8195,1.7202;2.7169,.1452,.5607;-2.2363,-1.4136,.4352;-2.9996,-2.814,-.0723;-2.7136,-3.3656,-.8034;3.8597,-1.0799,.4375;4.4621,-1.2039,-.2989;-1.0035,2.9633,-1.2404;-1.7058,3.4142,-.7644;-.5001,1.5145,-.8098; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1289523536 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 2.294e-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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1293,.6214,-.5484;-.8134,.0836,.0256;.786,.725,-.0685;4.3024,-1.4284,1.2145;-3.9524,-2.912,-.0108;-1.1311,3.1605,-2.1719;2.0331,.848,.6613;2.4862,1.6943,.6607;-1.7946,-.6146,.8092;-1.5699,-.8195,1.7202;2.7169,.1452,.5607;-2.2363,-1.4136,.4352;-2.9996,-2.814,-.0723;-2.7136,-3.3656,-.8034;3.8597,-1.0799,.4375;4.4621,-1.2039,-.2989;-1.0035,2.9633,-1.2404;-1.7058,3.4142,-.7644;-.5001,1.5145,-.8098; -458.05308759 270.12895235 -728.18203994 -1159.51261215 431.33057221 -913.37199881 455.31891123 2.00600497 30.000008231591 30.000008231591 60.000016463182 -30.117040247395 -2.677966360466 -32.795006607862 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 0.0000 0.0000 0.0000 0.0000 -535.0576 -534.7475 -534.1877 -534.1708 -534.1520 -534.1408 -35.5993 -34.6974 -34.3817 -34.2934 -33.9642 -33.8373 -21.2341 -21.1961 -20.5705 -20.1995 -20.1603 -20.0510 -20.0422 -17.5901 -16.6680 -16.5378 -15.9247 -15.3622 -15.0987 -14.5431 -14.1416 -14.0229 -13.9518 -13.9371 -0.6108 -0.2225 -0.1909 0.7160 1.0124 1.9023 2.2831 2.3041 3.1299 4.8810 5.2245 6.6029 7.2427 17.5043 17.7871 18.5016 19.2350 19.5587 19.6443 20.1783 20.8041 21.7412 21.7749 22.0462 22.3588 22.7465 22.9317 23.2771 23.4016 24.0940 24.2270 24.7513 27.4368 27.9025 28.0192 28.2292 28.5083 28.8008 28.9420 29.6026 30.1367 30.7294 33.1796 34.4755 42.5014 43.1503 43.2534 44.2235 44.2860 44.4378 44.6077 44.6791 44.6832 44.7790 44.8315 44.8458 44.8851 45.0570 45.1098 45.4807 45.7929 46.2909 46.9660 48.3866 48.7240 49.7304 49.7994 61.3566 61.8239 61.8404 65.0857 65.4133 68.3304 68.8896 68.9112 70.0433 71.8753 72.1309 74.9960 76.4255 682.6446 684.1588 685.1421 689.4158 691.0304 694.3214 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896748 0.511940 0.511506 0.455184 0.456005 0.463463 -0.882678 0.452566 -0.882227 0.454075 0.487839 0.489009 -0.832078 0.454596 -0.831783 0.454548 -0.829275 0.462538 0.501519 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8967 0.4881 0.4885 0.5448 0.5440 0.5365 8.8827 0.5474 8.8822 0.5459 0.5122 0.5110 8.8321 0.5454 8.8318 0.5455 8.8293 0.5375 0.4985 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8967 0.5119 0.5115 0.4552 0.4560 0.4635 -0.8827 0.4526 -0.8822 0.4541 0.4878 0.4890 -0.8321 0.4546 -0.8318 0.4545 -0.8293 0.4625 0.5015 1.6833 0.7608 0.7623 0.7754 0.7748 0.7685 1.6763 0.7791 1.6790 0.7773 0.7854 0.7849 1.7107 0.7762 1.7095 0.7761 1.7278 0.7694 0.7759 1.6833 0.7608 0.7623 0.7754 0.7748 0.7685 1.6763 0.7791 1.6790 0.7773 0.7854 0.7849 1.7107 0.7762 1.7095 0.7761 1.7278 0.7694 0.7759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5164 0.5221 0.5906 0.2404 0.2360 0.7748 0.7740 0.7674 0.7763 0.6337 0.7753 0.6315 0.1486 0.1508 0.7751 0.7752 0.7682 0.1808 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004543539 -458.019139956966 0.16912 -0.10810 0.06102 -0.19949 0.23866 0.03917 -0.34001 -0.14301 -0.48302 0.48843 1.24150 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1288,.6191,-.5473;-.8136,.0846,.029;.7857,.7254,-.0665;4.3018,-1.4282,1.212;-3.9537,-2.9116,-.0147;-1.1287,3.1611,-2.1715;2.033,.8479,.6627;2.4842,1.6951,.662;-1.7961,-.6141,.8103;-1.5707,-.8176,1.7214;2.7176,.1458,.5607;-2.236,-1.4142,.436;-3.0007,-2.8121,-.0729;-2.7125,-3.3664,-.8012;3.8589,-1.0781,.4358;4.4609,-1.2007,-.3008;-1.0017,2.9608,-1.2409;-1.7033,3.411,-.7634;-.4995,1.5106,-.8142; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1813531591 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 2.291e-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 0.008 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1288,.6191,-.5473;-.8136,.0846,.029;.7857,.7254,-.0665;4.3018,-1.4282,1.212;-3.9537,-2.9116,-.0147;-1.1287,3.1611,-2.1715;2.033,.8479,.6627;2.4842,1.6951,.662;-1.7961,-.6141,.8103;-1.5707,-.8176,1.7214;2.7176,.1458,.5607;-2.236,-1.4142,.436;-3.0007,-2.8121,-.0729;-2.7125,-3.3664,-.8012;3.8589,-1.0781,.4358;4.4609,-1.2007,-.3008;-1.0017,2.9608,-1.2409;-1.7033,3.411,-.7634;-.4995,1.5106,-.8142; -458.05309523 270.18135316 -728.23444839 -1159.61739973 431.38295134 -913.37351296 455.32041773 2.00600166 30.000007919675 30.000007919675 60.000015839349 -30.117229689414 -2.678009015107 -32.795238704521 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 0.0000 0.0000 0.0000 0.0000 -535.0551 -534.7488 -534.1907 -534.1719 -534.1501 -534.1381 -35.5978 -34.7008 -34.3827 -34.2952 -33.9635 -33.8353 -21.2323 -21.1932 -20.5758 -20.2024 -20.1627 -20.0555 -20.0359 -17.5882 -16.6699 -16.5399 -15.9227 -15.3603 -15.0984 -14.5453 -14.1405 -14.0208 -13.9538 -13.9377 -0.6103 -0.2219 -0.1907 0.7174 1.0136 1.9032 2.2823 2.3024 3.1319 4.8866 5.2298 6.6080 7.2484 17.5084 17.7888 18.5008 19.2366 19.5534 19.6369 20.1824 20.8008 21.7401 21.7689 22.0468 22.3582 22.7466 22.9385 23.2770 23.4017 24.0930 24.2246 24.7517 27.4401 27.9013 28.0155 28.2287 28.5206 28.8088 28.9369 29.5967 30.1356 30.7332 33.1763 34.4962 42.5043 43.1537 43.2541 44.2194 44.2852 44.4409 44.6080 44.6792 44.6864 44.7776 44.8328 44.8462 44.8860 45.0547 45.1074 45.4818 45.7924 46.2956 46.9715 48.3844 48.7183 49.7283 49.7972 61.3624 61.8255 61.8358 65.0985 65.4264 68.3396 68.8917 68.9042 70.0484 71.8987 72.1513 75.0073 76.4390 682.6458 684.1609 685.1452 689.4246 691.0413 694.3291 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896778 0.511845 0.511431 0.455263 0.456029 0.463499 -0.882744 0.452509 -0.882200 0.454025 0.487925 0.489167 -0.832048 0.454530 -0.831755 0.454608 -0.829380 0.462570 0.501503 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8968 0.4882 0.4886 0.5447 0.5440 0.5365 8.8827 0.5475 8.8822 0.5460 0.5121 0.5108 8.8320 0.5455 8.8318 0.5454 8.8294 0.5374 0.4985 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8968 0.5118 0.5114 0.4553 0.4560 0.4635 -0.8827 0.4525 -0.8822 0.4540 0.4879 0.4892 -0.8320 0.4545 -0.8318 0.4546 -0.8294 0.4626 0.5015 1.6832 0.7608 0.7624 0.7754 0.7748 0.7684 1.6761 0.7791 1.6789 0.7773 0.7853 0.7847 1.7108 0.7762 1.7097 0.7761 1.7277 0.7694 0.7760 1.6832 0.7608 0.7624 0.7754 0.7748 0.7684 1.6761 0.7791 1.6789 0.7773 0.7853 0.7847 1.7108 0.7762 1.7097 0.7761 1.7277 0.7694 0.7760 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5164 0.5219 0.5906 0.2406 0.2362 0.7747 0.7740 0.7673 0.7763 0.6333 0.7754 0.6313 0.1489 0.1507 0.7752 0.7752 0.7682 0.1808 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004544730 -458.019143164409 0.17224 -0.10728 0.06496 -0.19731 0.23713 0.03981 -0.34191 -0.14274 -0.48466 0.49061 1.24703 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1288,.6191,-.5473;-.8136,.0846,.029;.7857,.7254,-.0665;4.3018,-1.4282,1.212;-3.9537,-2.9116,-.0147;-1.1287,3.1611,-2.1715;2.033,.8479,.6627;2.4842,1.6951,.662;-1.7961,-.6141,.8103;-1.5707,-.8176,1.7214;2.7176,.1458,.5607;-2.236,-1.4142,.436;-3.0007,-2.8121,-.0729;-2.7125,-3.3664,-.8012;3.8589,-1.0781,.4358;4.4609,-1.2007,-.3008;-1.0017,2.9608,-1.2409;-1.7033,3.411,-.7634;-.4995,1.5106,-.8142; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1813531591 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 2.291e-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 0.007 sec Total time needed 0.010 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1288,.6191,-.5473;-.8136,.0846,.029;.7857,.7254,-.0665;4.3018,-1.4282,1.212;-3.9537,-2.9116,-.0147;-1.1287,3.1611,-2.1715;2.033,.8479,.6627;2.4842,1.6951,.662;-1.7961,-.6141,.8103;-1.5707,-.8176,1.7214;2.7176,.1458,.5607;-2.236,-1.4142,.436;-3.0007,-2.8121,-.0729;-2.7125,-3.3664,-.8012;3.8589,-1.0781,.4358;4.4609,-1.2007,-.3008;-1.0017,2.9608,-1.2409;-1.7033,3.411,-.7634;-.4995,1.5106,-.8142; -458.05309673 270.18135316 -728.23444989 -1159.61748382 431.38303393 -913.37360628 455.32050956 2.00600146 30.000007919428 30.000007919428 60.000015838856 -30.117232431486 -2.678009169928 -32.795241601414 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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 0.0000 0.0000 0.0000 0.0000 -535.0549 -534.7513 -534.1925 -534.1707 -534.1489 -534.1371 -35.5978 -34.7016 -34.3825 -34.2951 -33.9633 -33.8350 -21.2324 -21.1932 -20.5765 -20.2022 -20.1622 -20.0559 -20.0355 -17.5883 -16.6696 -16.5403 -15.9229 -15.3601 -15.0982 -14.5461 -14.1401 -14.0205 -13.9540 -13.9375 -0.6105 -0.2220 -0.1906 0.7174 1.0136 1.9029 2.2821 2.3025 3.1318 4.8868 5.2300 6.6080 7.2485 17.5084 17.7888 18.5006 19.2365 19.5534 19.6370 20.1824 20.8009 21.7403 21.7687 22.0470 22.3580 22.7463 22.9384 23.2771 23.4018 24.0929 24.2247 24.7519 27.4400 27.9011 28.0152 28.2283 28.5210 28.8086 28.9368 29.5968 30.1359 30.7333 33.1763 34.4963 42.5043 43.1538 43.2541 44.2187 44.2845 44.4411 44.6082 44.6793 44.6867 44.7775 44.8329 44.8462 44.8858 45.0543 45.1079 45.4817 45.7925 46.2957 46.9715 48.3846 48.7181 49.7286 49.7973 61.3617 61.8251 61.8362 65.0989 65.4266 68.3390 68.8913 68.9046 70.0483 71.8989 72.1518 75.0073 76.4391 682.6455 684.1608 685.1438 689.4248 691.0420 694.3293 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896773 0.511841 0.511427 0.455273 0.456021 0.463513 -0.882730 0.452503 -0.882187 0.454018 0.487923 0.489163 -0.832032 0.454523 -0.831778 0.454618 -0.829414 0.462585 0.501505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8968 0.4882 0.4886 0.5447 0.5440 0.5365 8.8827 0.5475 8.8822 0.5460 0.5121 0.5108 8.8320 0.5455 8.8318 0.5454 8.8294 0.5374 0.4985 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8968 0.5118 0.5114 0.4553 0.4560 0.4635 -0.8827 0.4525 -0.8822 0.4540 0.4879 0.4892 -0.8320 0.4545 -0.8318 0.4546 -0.8294 0.4626 0.5015 1.6832 0.7608 0.7624 0.7754 0.7748 0.7684 1.6761 0.7791 1.6790 0.7773 0.7853 0.7847 1.7108 0.7762 1.7096 0.7760 1.7277 0.7694 0.7760 1.6832 0.7608 0.7624 0.7754 0.7748 0.7684 1.6761 0.7791 1.6790 0.7773 0.7853 0.7847 1.7108 0.7762 1.7096 0.7760 1.7277 0.7694 0.7760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5164 0.5219 0.5906 0.2406 0.2362 0.7747 0.7740 0.7673 0.7763 0.6333 0.7754 0.6313 0.1489 0.1507 0.7752 0.7752 0.7682 0.1807 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004544730 -458.019144664699 0.17224 -0.10731 0.06493 -0.19731 0.23711 0.03980 -0.34191 -0.14273 -0.48465 0.49060 1.24700