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:-1.2914,.2919,.416;-1.4161,.6262,-1.3348;-2.1759,.4742,.7366;-.2276,1.4928,.2467;-.6174,-1.1881,-.4181;1.6615,-.4217,1.2685;.0014,-1.0263,2.2822;-.5293,-.4499,1.6538;-1.2596,.6925,-2.3046;-.7359,-.0998,-2.4517;.026,-1.8581,1.8029;1.7612,.694,.2507;.0247,-1.8028,-.8282;.8677,-1.3878,-.5967;.5206,2.0793,-.0781;.3823,2.0344,-1.0289;2.1931,-.1426,.5073; 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 294.6830697559 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 3.243e-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 0.006 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 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:-1.2914,.2919,.416;-1.4161,.6262,-1.3348;-2.1759,.4742,.7366;-.2276,1.4928,.2467;-.6174,-1.1881,-.4181;1.6615,-.4217,1.2685;.0014,-1.0263,2.2822;-.5293,-.4499,1.6538;-1.2596,.6925,-2.3046;-.7359,-.0998,-2.4517;.026,-1.8581,1.8029;1.7612,.694,.2507;.0247,-1.8028,-.8282;.8677,-1.3878,-.5967;.5206,2.0793,-.0781;.3823,2.0344,-1.0289;2.1931,-.1426,.5073; -457.11890160 294.68306976 -751.80197135 -1228.13438818 476.33241683 -911.59289059 454.47398899 2.00581972 30.000109490377 30.000109490377 60.000218980755 -30.009262948769 -2.677450721315 -32.686713670084 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 -525.3136 -525.2318 -525.2221 -525.2175 -525.1839 -524.2294 -25.5721 -25.2815 -25.1997 -25.0864 -24.9516 -23.0280 -11.1539 -11.0230 -10.9587 -10.9045 -10.7556 -8.7626 -7.9916 -7.7662 -7.5386 -7.2956 -6.8344 -5.3483 -5.2017 -5.1822 -5.1183 -5.0362 -4.1512 -4.0613 7.1554 8.6428 8.9736 9.5517 10.2250 11.2953 12.2712 12.7866 13.1816 13.6535 14.3586 26.5134 27.2764 27.7066 28.0521 28.9426 29.2008 30.0901 30.5759 30.6294 30.7959 31.2637 31.4074 31.5898 32.0951 32.8365 33.0751 34.3559 35.5340 35.7027 36.7374 37.4646 37.9774 38.5051 38.8610 39.8315 40.8058 42.0945 43.1828 43.8990 50.9707 52.0141 52.4258 52.8316 53.0136 53.3833 53.6131 53.6434 53.7037 53.7889 53.9888 54.2629 54.3721 54.4755 54.5842 54.7419 54.9399 55.0279 55.7167 56.1421 57.7287 59.1120 59.6480 60.2112 62.0998 71.9067 72.3702 72.7529 73.1380 73.6137 76.0956 78.1447 78.5007 79.1687 80.5482 80.9213 690.7480 694.9066 696.5700 697.7366 698.4979 701.6363 -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 -0.934709 0.418718 0.358693 0.437625 0.419187 0.410668 -0.900183 0.432305 -0.910949 0.396428 0.388707 0.424248 -0.924737 0.404280 -0.903481 0.396755 -0.913555 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 8.9347 0.5813 0.6413 0.5624 0.5808 0.5893 8.9002 0.5677 8.9109 0.6036 0.6113 0.5758 8.9247 0.5957 8.9035 0.6032 8.9136 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 -0.9347 0.4187 0.3587 0.4376 0.4192 0.4107 -0.9002 0.4323 -0.9109 0.3964 0.3887 0.4242 -0.9247 0.4043 -0.9035 0.3968 -0.9136 1.6367 0.8631 0.8450 0.8429 0.8608 0.8526 1.5947 0.8501 1.5605 0.8411 0.8396 0.8481 1.5635 0.8565 1.6076 0.8398 1.5929 1.6367 0.8631 0.8450 0.8429 0.8608 0.8526 1.5947 0.8501 1.5605 0.8411 0.8396 0.8481 1.5635 0.8565 1.6076 0.8398 1.5929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1719 0.8300 0.2127 0.1460 0.2166 0.6790 0.6232 0.6960 0.1151 0.7398 0.6255 0.8132 0.8031 0.1417 0.7102 0.7573 0.1022 0.7988 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006339774 -457.074679776431 -1.13390 0.59976 -0.53414 -0.21210 0.03696 -0.17514 0.11674 -0.06942 0.04733 0.56411 1.43385 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:-1.2906,.2935,.4151;-1.4283,.6149,-1.3367;-2.175,.4762,.735;-.2215,1.4899,.2499;-.6172,-1.1891,-.4153;1.6648,-.4196,1.2724;.0033,-1.0257,2.2804;-.5304,-.4506,1.6534;-1.2464,.7013,-2.3011;-.7409,-.102,-2.4549;.024,-1.8591,1.8037;1.7624,.697,.2557;.0257,-1.8029,-.8255;.8681,-1.3828,-.6011;.5209,2.0812,-.08;.3794,2.033,-1.0301;2.1868,-.1466,.5024; 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 294.8839944298 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 3.242e-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:-1.2906,.2935,.4151;-1.4283,.6149,-1.3367;-2.175,.4762,.735;-.2215,1.4899,.2499;-.6172,-1.1891,-.4153;1.6648,-.4196,1.2724;.0033,-1.0257,2.2804;-.5304,-.4506,1.6534;-1.2464,.7013,-2.3011;-.7409,-.102,-2.4549;.024,-1.8591,1.8037;1.7624,.697,.2557;.0257,-1.8029,-.8255;.8681,-1.3828,-.6011;.5209,2.0812,-.08;.3794,2.033,-1.0301;2.1868,-.1466,.5024; -457.11899870 294.88399443 -752.00299313 -1228.56933426 476.56634113 -911.59039371 454.47139501 2.00582568 30.000112203018 30.000112203018 60.000224406035 -30.009154362710 -2.677562129923 -32.686716492633 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 -525.3036 -525.2256 -525.2214 -525.1760 -525.1581 -524.2148 -25.5564 -25.2736 -25.1756 -25.0666 -24.9288 -23.0177 -11.1404 -11.0088 -10.9442 -10.8776 -10.7386 -8.7446 -7.9662 -7.7577 -7.5426 -7.2863 -6.8091 -5.3471 -5.1926 -5.1647 -5.0940 -5.0077 -4.1427 -4.0432 7.1822 8.6724 8.9857 9.5604 10.2598 11.3025 12.2681 12.7997 13.1909 13.6314 14.3878 26.5411 27.2769 27.7173 28.0705 28.9312 29.2214 30.0903 30.5917 30.6273 30.8003 31.2621 31.3970 31.6354 32.1159 32.8871 33.0937 34.3939 35.5484 35.7475 36.7429 37.5129 38.0379 38.5070 38.8643 39.8794 40.8087 42.0596 43.1476 43.8258 50.9868 52.0323 52.4513 52.8441 53.0236 53.3918 53.6261 53.6544 53.7172 53.8147 54.0260 54.2755 54.3657 54.4904 54.5979 54.7446 54.9395 55.0600 55.7397 56.1509 57.7666 59.0698 59.6540 60.2332 62.0559 71.9168 72.3863 72.7217 73.1521 73.6096 76.1411 78.1414 78.4598 79.1145 80.5951 80.8983 690.7778 694.8539 696.5776 697.6871 698.5567 701.6438 -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 -0.934552 0.418842 0.358153 0.437718 0.418582 0.411025 -0.900497 0.432252 -0.910149 0.396396 0.388872 0.424294 -0.925703 0.405422 -0.904908 0.397641 -0.913390 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 8.9346 0.5812 0.6418 0.5623 0.5814 0.5890 8.9005 0.5677 8.9101 0.6036 0.6111 0.5757 8.9257 0.5946 8.9049 0.6024 8.9134 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 -0.9346 0.4188 0.3582 0.4377 0.4186 0.4110 -0.9005 0.4323 -0.9101 0.3964 0.3889 0.4243 -0.9257 0.4054 -0.9049 0.3976 -0.9134 1.6363 0.8625 0.8453 0.8427 0.8613 0.8521 1.5944 0.8502 1.5621 0.8410 0.8395 0.8481 1.5628 0.8558 1.6067 0.8398 1.5937 1.6363 0.8625 0.8453 0.8427 0.8613 0.8521 1.5944 0.8502 1.5621 0.8410 0.8395 0.8481 1.5628 0.8558 1.6067 0.8398 1.5937 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1723 0.8302 0.2121 0.1458 0.2164 0.6790 0.6237 0.6965 0.1146 0.7399 0.6257 0.8131 0.8033 0.1420 0.7099 0.7560 0.1029 0.7975 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006342560 -457.074622922465 -1.15994 0.60813 -0.55181 -0.23275 0.04100 -0.19174 0.12428 -0.07495 0.04933 0.58625 1.49013 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:-1.2913,.2924,.4151;-1.422,.6218,-1.3358;-2.1755,.4754,.7355;-.2236,1.4904,.2487;-.6173,-1.1896,-.4152;1.6632,-.4205,1.2709;.002,-1.0261,2.2814;-.5291,-.4498,1.6532;-1.2539,.6964,-2.3032;-.7372,-.1003,-2.4525;.0248,-1.8586,1.8032;1.7614,.6951,.2531;.0252,-1.803,-.8264;.8678,-1.3838,-.6007;.5206,2.0802,-.0794;.3802,2.033,-1.0297;2.1899,-.1446,.5052; 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 294.7795320368 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 3.242e-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 0.006 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:-1.2913,.2924,.4151;-1.422,.6218,-1.3358;-2.1755,.4754,.7355;-.2236,1.4904,.2487;-.6173,-1.1896,-.4152;1.6632,-.4205,1.2709;.002,-1.0261,2.2814;-.5291,-.4498,1.6532;-1.2539,.6964,-2.3032;-.7372,-.1003,-2.4525;.0248,-1.8586,1.8032;1.7614,.6951,.2531;.0252,-1.803,-.8264;.8678,-1.3838,-.6007;.5206,2.0802,-.0794;.3802,2.033,-1.0297;2.1899,-.1446,.5052; -457.11896569 294.77953204 -751.89849772 -1228.34038281 476.44188508 -911.59214738 454.47318169 2.00582165 30.000111181095 30.000111181095 60.000222362190 -30.009295391831 -2.677508119200 -32.686803511031 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 -525.3102 -525.2290 -525.2223 -525.2008 -525.1725 -524.2209 -25.5665 -25.2784 -25.1902 -25.0784 -24.9433 -23.0237 -11.1494 -11.0175 -10.9545 -10.8936 -10.7493 -8.7563 -7.9804 -7.7626 -7.5415 -7.2915 -6.8237 -5.3499 -5.1961 -5.1765 -5.1076 -5.0256 -4.1470 -4.0527 7.1671 8.6568 8.9801 9.5560 10.2393 11.2960 12.2731 12.7913 13.1847 13.6407 14.3727 26.5235 27.2748 27.7082 28.0615 28.9399 29.2121 30.0889 30.5855 30.6293 30.7962 31.2622 31.4022 31.6098 32.1029 32.8578 33.0846 34.3712 35.5409 35.7223 36.7395 37.4868 38.0071 38.5112 38.8641 39.8603 40.8125 42.0825 43.1690 43.8584 50.9781 52.0233 52.4359 52.8349 53.0184 53.3871 53.6199 53.6478 53.7089 53.7988 54.0057 54.2656 54.3678 54.4816 54.5880 54.7410 54.9331 55.0405 55.7249 56.1476 57.7436 59.0937 59.6466 60.2214 62.0804 71.9112 72.3773 72.7347 73.1387 73.6102 76.1220 78.1451 78.4809 79.1491 80.5738 80.9049 690.7624 694.8801 696.5692 697.7135 698.5293 701.6372 -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 -0.934736 0.418828 0.358534 0.437628 0.418948 0.410842 -0.900375 0.432256 -0.910602 0.396383 0.388857 0.424215 -0.925141 0.404789 -0.904143 0.397143 -0.913424 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 8.9347 0.5812 0.6415 0.5624 0.5811 0.5892 8.9004 0.5677 8.9106 0.6036 0.6111 0.5758 8.9251 0.5952 8.9041 0.6029 8.9134 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 -0.9347 0.4188 0.3585 0.4376 0.4189 0.4108 -0.9004 0.4323 -0.9106 0.3964 0.3889 0.4242 -0.9251 0.4048 -0.9041 0.3971 -0.9134 1.6364 0.8628 0.8451 0.8428 0.8610 0.8523 1.5946 0.8502 1.5612 0.8411 0.8395 0.8482 1.5633 0.8562 1.6072 0.8399 1.5933 1.6364 0.8628 0.8451 0.8428 0.8610 0.8523 1.5946 0.8502 1.5612 0.8411 0.8395 0.8482 1.5633 0.8562 1.6072 0.8399 1.5933 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1721 0.8300 0.2124 0.1460 0.2164 0.6789 0.6235 0.6962 0.1148 0.7399 0.6257 0.8131 0.8032 0.1418 0.7101 0.7567 0.1025 0.7982 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006341845 -457.074670578961 -1.14276 0.60289 -0.53987 -0.21966 0.03795 -0.18171 0.12095 -0.07172 0.04923 0.57175 1.45328 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:-1.2916,.2914,.4165;-1.4167,.6256,-1.3345;-2.176,.4738,.7369;-.2316,1.4954,.244;-.6178,-1.1879,-.4179;1.6617,-.4229,1.2671;.0028,-1.0257,2.2822;-.5321,-.4517,1.6552;-1.2558,.695,-2.3036;-.7366,-.1004,-2.4516;.0273,-1.8581,1.8039;1.7616,.6939,.2503;.0241,-1.8016,-.8297;.8674,-1.3889,-.5947;.5212,2.077,-.0786;.3825,2.0355,-1.0295;2.1945,-.142,.5075; 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 294.7175625408 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 3.250e-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 0.011 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:-1.2916,.2914,.4165;-1.4167,.6256,-1.3345;-2.176,.4738,.7369;-.2316,1.4954,.244;-.6178,-1.1879,-.4179;1.6617,-.4229,1.2671;.0028,-1.0257,2.2822;-.5321,-.4517,1.6552;-1.2558,.695,-2.3036;-.7366,-.1004,-2.4516;.0273,-1.8581,1.8039;1.7616,.6939,.2503;.0241,-1.8016,-.8297;.8674,-1.3889,-.5947;.5212,2.077,-.0786;.3825,2.0355,-1.0295;2.1945,-.142,.5075; -457.11891128 294.71756254 -751.83647382 -1228.21127527 476.37480145 -911.59364261 454.47473133 2.00581810 30.000108772594 30.000108772594 60.000217545188 -30.009359231501 -2.677473900601 -32.686833132102 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 -525.3161 -525.2224 -525.2203 -525.2100 -525.1819 -524.2271 -25.5679 -25.2798 -25.1948 -25.0847 -24.9440 -23.0285 -11.1505 -11.0202 -10.9511 -10.8990 -10.7525 -8.7573 -7.9914 -7.7657 -7.5305 -7.2953 -6.8319 -5.3440 -5.1996 -5.1773 -5.1165 -5.0281 -4.1493 -4.0621 7.1605 8.6439 8.9754 9.5593 10.2292 11.3044 12.2687 12.8007 13.1814 13.6605 14.3472 26.5211 27.2780 27.7135 28.0538 28.9370 29.1964 30.0970 30.5835 30.6269 30.7929 31.2657 31.4052 31.5951 32.1048 32.8432 33.0744 34.3745 35.5432 35.7128 36.7416 37.4554 37.9778 38.4960 38.8525 39.8144 40.8148 42.0934 43.1894 43.9132 50.9709 52.0118 52.4340 52.8423 53.0137 53.3834 53.6132 53.6436 53.7069 53.7949 53.9897 54.2664 54.3834 54.4794 54.5893 54.7432 54.9556 55.0387 55.7252 56.1387 57.7385 59.1125 59.6596 60.2025 62.0866 71.9145 72.3878 72.7420 73.1469 73.6128 76.1155 78.1623 78.5176 79.1571 80.5058 80.9210 690.7528 694.9034 696.5809 697.7483 698.4796 701.6396 -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 -0.934576 0.418595 0.358500 0.437543 0.419166 0.410656 -0.899908 0.432306 -0.910954 0.396613 0.388566 0.424564 -0.924783 0.404257 -0.903500 0.396886 -0.913929 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 8.9346 0.5814 0.6415 0.5625 0.5808 0.5893 8.8999 0.5677 8.9110 0.6034 0.6114 0.5754 8.9248 0.5957 8.9035 0.6031 8.9139 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 -0.9346 0.4186 0.3585 0.4375 0.4192 0.4107 -0.8999 0.4323 -0.9110 0.3966 0.3886 0.4246 -0.9248 0.4043 -0.9035 0.3969 -0.9139 1.6367 0.8631 0.8451 0.8429 0.8608 0.8526 1.5949 0.8501 1.5607 0.8410 0.8396 0.8479 1.5635 0.8566 1.6076 0.8398 1.5925 1.6367 0.8631 0.8451 0.8429 0.8608 0.8526 1.5949 0.8501 1.5607 0.8410 0.8396 0.8479 1.5635 0.8566 1.6076 0.8398 1.5925 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1718 0.8301 0.2127 0.1460 0.2166 0.6791 0.6234 0.6959 0.1150 0.7398 0.6256 0.8134 0.8029 0.1417 0.7099 0.7572 0.1022 0.7986 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006339095 -457.074664925222 -1.14950 0.60300 -0.54651 -0.21719 0.03879 -0.17840 0.11757 -0.06996 0.04761 0.57686 1.46625 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:-1.2926,.2911,.4156;-1.4163,.6269,-1.3348;-2.1766,.4743,.7368;-.2254,1.4902,.2477;-.6179,-1.1876,-.4185;1.6622,-.4211,1.2691;.0005,-1.0267,2.283;-.5273,-.4488,1.6535;-1.2582,.6937,-2.3045;-.7344,-.099,-2.4508;.026,-1.8579,1.8027;1.7608,.6946,.251;.0245,-1.8034,-.8265;.8673,-1.386,-.5984;.5198,2.0793,-.0791;.3807,2.0317,-1.0297;2.1921,-.1428,.5064; 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 294.6975880995 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 3.241e-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 0.006 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:-1.2926,.2911,.4156;-1.4163,.6269,-1.3348;-2.1766,.4743,.7368;-.2254,1.4902,.2477;-.6179,-1.1876,-.4185;1.6622,-.4211,1.2691;.0005,-1.0267,2.283;-.5273,-.4488,1.6535;-1.2582,.6937,-2.3045;-.7344,-.099,-2.4508;.026,-1.8579,1.8027;1.7608,.6946,.251;.0245,-1.8034,-.8265;.8673,-1.386,-.5984;.5198,2.0793,-.0791;.3807,2.0317,-1.0297;2.1921,-.1428,.5064; -457.11892077 294.69758810 -751.81650887 -1228.16012366 476.34361479 -911.59221731 454.47329654 2.00582130 30.000109182947 30.000109182947 60.000218365894 -30.009181519435 -2.677451392822 -32.686632912256 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 -525.3129 -525.2377 -525.2276 -525.2204 -525.1833 -524.2242 -25.5741 -25.2834 -25.2012 -25.0864 -24.9543 -23.0264 -11.1553 -11.0231 -10.9629 -10.9043 -10.7560 -8.7650 -7.9906 -7.7676 -7.5439 -7.2960 -6.8346 -5.3512 -5.2035 -5.1859 -5.1178 -5.0393 -4.1500 -4.0576 7.1548 8.6454 8.9745 9.5494 10.2268 11.2903 12.2727 12.7814 13.1834 13.6430 14.3643 26.5102 27.2737 27.7003 28.0519 28.9468 29.2073 30.0871 30.5827 30.6305 30.7944 31.2607 31.4056 31.5936 32.0895 32.8362 33.0741 34.3537 35.5324 35.7039 36.7348 37.4729 37.9854 38.5059 38.8677 39.8480 40.8134 42.0938 43.1789 43.8869 50.9702 52.0166 52.4219 52.8267 53.0137 53.3852 53.6133 53.6438 53.7030 53.7867 53.9915 54.2606 54.3665 54.4725 54.5813 54.7392 54.9300 55.0248 55.7120 56.1478 57.7302 59.1055 59.6396 60.2215 62.1033 71.9049 72.3596 72.7486 73.1300 73.6133 76.0982 78.1368 78.4871 79.1667 80.5626 80.9073 690.7507 694.8964 696.5600 697.7245 698.5158 701.6330 -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 -0.934818 0.418744 0.358814 0.437541 0.419241 0.410597 -0.900394 0.432305 -0.910756 0.396327 0.388869 0.424169 -0.924839 0.404315 -0.903650 0.396855 -0.913322 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 8.9348 0.5813 0.6412 0.5625 0.5808 0.5894 8.9004 0.5677 8.9108 0.6037 0.6111 0.5758 8.9248 0.5957 8.9036 0.6031 8.9133 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 -0.9348 0.4187 0.3588 0.4375 0.4192 0.4106 -0.9004 0.4323 -0.9108 0.3963 0.3889 0.4242 -0.9248 0.4043 -0.9036 0.3969 -0.9133 1.6366 0.8630 0.8449 0.8430 0.8608 0.8526 1.5946 0.8502 1.5609 0.8411 0.8395 0.8482 1.5635 0.8565 1.6075 0.8399 1.5931 1.6366 0.8630 0.8449 0.8430 0.8608 0.8526 1.5946 0.8502 1.5609 0.8411 0.8395 0.8482 1.5635 0.8565 1.6075 0.8399 1.5931 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1721 0.8299 0.2126 0.1461 0.2163 0.6787 0.6233 0.6958 0.1149 0.7399 0.6257 0.8130 0.8032 0.1418 0.7101 0.7572 0.1022 0.7985 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006341743 -457.074673050383 -1.12758 0.59887 -0.52870 -0.21010 0.03664 -0.17345 0.11589 -0.06972 0.04617 0.55834 1.41919 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:-1.2916,.2925,.4146;-1.4204,.6238,-1.3356;-2.176,.4751,.7348;-.2236,1.4904,.2489;-.6174,-1.1914,-.411;1.6633,-.4199,1.2708;.0033,-1.0254,2.2807;-.5312,-.4512,1.6537;-1.2556,.6952,-2.3037;-.7351,-.0991,-2.4514;.0249,-1.8588,1.804;1.7608,.6943,.2513;.0244,-1.8007,-.8297;.8675,-1.3846,-.6001;.5209,2.0795,-.0795;.38,2.0324,-1.0298;2.1909,-.1439,.5058; 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 294.7874670926 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 3.245e-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 0.005 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:-1.2916,.2925,.4146;-1.4204,.6238,-1.3356;-2.176,.4751,.7348;-.2236,1.4904,.2489;-.6174,-1.1914,-.411;1.6633,-.4199,1.2708;.0033,-1.0254,2.2807;-.5312,-.4512,1.6537;-1.2556,.6952,-2.3037;-.7351,-.0991,-2.4514;.0249,-1.8588,1.804;1.7608,.6943,.2513;.0244,-1.8007,-.8297;.8675,-1.3846,-.6001;.5209,2.0795,-.0795;.38,2.0324,-1.0298;2.1909,-.1439,.5058; -457.11897154 294.78746709 -751.90643864 -1228.35626681 476.44982818 -911.59435983 454.47538828 2.00581678 30.000112396254 30.000112396254 60.000224792508 -30.009490496806 -2.677523588123 -32.687014084929 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 -525.3228 -525.2282 -525.2136 -525.2035 -525.1738 -524.2210 -25.5687 -25.2765 -25.1923 -25.0810 -24.9422 -23.0243 -11.1535 -11.0153 -10.9541 -10.8948 -10.7497 -8.7572 -7.9862 -7.7615 -7.5365 -7.2929 -6.8253 -5.3536 -5.1927 -5.1732 -5.1097 -5.0274 -4.1458 -4.0559 7.1659 8.6497 8.9795 9.5681 10.2343 11.2993 12.2776 12.7947 13.1810 13.6489 14.3620 26.5189 27.2729 27.7097 28.0635 28.9421 29.2048 30.0931 30.5926 30.6233 30.7974 31.2614 31.4074 31.6017 32.1073 32.8523 33.0825 34.3721 35.5506 35.7193 36.7406 37.4742 38.0035 38.5219 38.8456 39.8642 40.8251 42.0871 43.1791 43.8693 50.9758 52.0205 52.4363 52.8359 53.0195 53.3854 53.6194 53.6405 53.7072 53.7985 54.0048 54.2632 54.3697 54.4844 54.5899 54.7443 54.9378 55.0417 55.7243 56.1459 57.7349 59.1160 59.6485 60.2058 62.0812 71.9188 72.3893 72.7362 73.1318 73.5983 76.1227 78.1533 78.4994 79.1606 80.5598 80.8914 690.7593 694.8846 696.5800 697.7314 698.5050 701.6362 -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 -0.934640 0.418891 0.358474 0.437648 0.418985 0.410950 -0.900068 0.432169 -0.911035 0.396562 0.388746 0.424252 -0.925042 0.404672 -0.903983 0.397081 -0.913662 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 8.9346 0.5811 0.6415 0.5624 0.5810 0.5891 8.9001 0.5678 8.9110 0.6034 0.6113 0.5757 8.9250 0.5953 8.9040 0.6029 8.9137 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 -0.9346 0.4189 0.3585 0.4376 0.4190 0.4109 -0.9001 0.4322 -0.9110 0.3966 0.3887 0.4243 -0.9250 0.4047 -0.9040 0.3971 -0.9137 1.6366 0.8627 0.8451 0.8428 0.8609 0.8522 1.5948 0.8503 1.5609 0.8411 0.8395 0.8481 1.5634 0.8563 1.6074 0.8399 1.5930 1.6366 0.8627 0.8451 0.8428 0.8609 0.8522 1.5948 0.8503 1.5609 0.8411 0.8395 0.8481 1.5634 0.8563 1.6074 0.8399 1.5930 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1720 0.8301 0.2124 0.1461 0.2166 0.6790 0.6235 0.6961 0.1148 0.7398 0.6256 0.8133 0.8029 0.1419 0.7100 0.7569 0.1024 0.7982 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006342229 -457.074670137087 -1.14242 0.60302 -0.53939 -0.22447 0.03859 -0.18589 0.13198 -0.07190 0.06008 0.57368 1.45818 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:-1.2915,.2917,.4159;-1.4209,.6226,-1.3351;-2.176,.474,.7361;-.228,1.4931,.2462;-.618,-1.1877,-.4181;1.6624,-.4212,1.2697;.0018,-1.0263,2.2824;-.5288,-.4499,1.6541;-1.2538,.6964,-2.3027;-.736,-.0997,-2.4515;.0257,-1.8584,1.8036;1.7615,.6938,.2511;.0247,-1.8037,-.8252;.8673,-1.3841,-.6004;.5215,2.0775,-.0793;.381,2.0342,-1.0299;2.1922,-.1437,.5068; 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 294.7689141480 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 3.245e-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 0.006 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:-1.2915,.2917,.4159;-1.4209,.6226,-1.3351;-2.176,.474,.7361;-.228,1.4931,.2462;-.618,-1.1877,-.4181;1.6624,-.4212,1.2697;.0018,-1.0263,2.2824;-.5288,-.4499,1.6541;-1.2538,.6964,-2.3027;-.736,-.0997,-2.4515;.0257,-1.8584,1.8036;1.7615,.6938,.2511;.0247,-1.8037,-.8252;.8673,-1.3841,-.6004;.5215,2.0775,-.0793;.381,2.0342,-1.0299;2.1922,-.1437,.5068; -457.11895187 294.76891415 -751.88786602 -1228.31662043 476.42875441 -911.59284851 454.47389664 2.00582004 30.000108038324 30.000108038324 60.000216076647 -30.009360083013 -2.677504634123 -32.686864717136 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 -525.3042 -525.2292 -525.2204 -525.2073 -525.1754 -524.2231 -25.5657 -25.2820 -25.1918 -25.0788 -24.9438 -23.0253 -11.1465 -11.0218 -10.9515 -10.8966 -10.7516 -8.7566 -7.9828 -7.7661 -7.5366 -7.2916 -6.8266 -5.3437 -5.2016 -5.1778 -5.1093 -5.0251 -4.1487 -4.0555 7.1651 8.6566 8.9774 9.5526 10.2368 11.2997 12.2683 12.8015 13.1865 13.6451 14.3643 26.5229 27.2764 27.7052 28.0566 28.9371 29.2110 30.0881 30.5828 30.6326 30.7921 31.2662 31.3998 31.6063 32.1010 32.8501 33.0841 34.3773 35.5413 35.7246 36.7443 37.4763 37.9956 38.4978 38.8710 39.8337 40.8157 42.0884 43.1790 43.8840 50.9786 52.0201 52.4360 52.8412 53.0146 53.3872 53.6176 53.6513 53.7106 53.7963 53.9943 54.2642 54.3770 54.4779 54.5860 54.7399 54.9425 55.0388 55.7268 56.1433 57.7451 59.0869 59.6539 60.2223 62.0812 71.9091 72.3848 72.7351 73.1439 73.6149 76.1177 78.1662 78.4891 79.1515 80.5364 80.9180 690.7616 694.8887 696.5623 697.7305 698.5170 701.6362 -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 -0.934654 0.418678 0.358489 0.437578 0.419054 0.410733 -0.900345 0.432335 -0.910516 0.396356 0.388876 0.424379 -0.924979 0.404534 -0.903875 0.397061 -0.913703 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 8.9347 0.5813 0.6415 0.5624 0.5809 0.5893 8.9003 0.5677 8.9105 0.6036 0.6111 0.5756 8.9250 0.5955 8.9039 0.6029 8.9137 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 -0.9347 0.4187 0.3585 0.4376 0.4191 0.4107 -0.9003 0.4323 -0.9105 0.3964 0.3889 0.4244 -0.9250 0.4045 -0.9039 0.3971 -0.9137 1.6366 0.8630 0.8451 0.8429 0.8609 0.8525 1.5947 0.8501 1.5613 0.8411 0.8395 0.8480 1.5634 0.8563 1.6074 0.8398 1.5928 1.6366 0.8630 0.8451 0.8429 0.8609 0.8525 1.5947 0.8501 1.5613 0.8411 0.8395 0.8480 1.5634 0.8563 1.6074 0.8398 1.5928 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1722 0.8301 0.2125 0.1461 0.2162 0.6789 0.6235 0.6960 0.1149 0.7399 0.6258 0.8130 0.8032 0.1418 0.7100 0.7570 0.1023 0.7983 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006341423 -457.074672475155 -1.14872 0.60299 -0.54573 -0.21149 0.03721 -0.17428 0.10895 -0.06957 0.03937 0.57423 1.45958 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:-1.2915,.2917,.4159;-1.4209,.6226,-1.3351;-2.176,.474,.7361;-.228,1.4931,.2462;-.618,-1.1877,-.4181;1.6624,-.4212,1.2697;.0018,-1.0263,2.2824;-.5288,-.4499,1.6541;-1.2538,.6964,-2.3027;-.736,-.0997,-2.4515;.0257,-1.8584,1.8036;1.7615,.6938,.2511;.0247,-1.8037,-.8252;.8673,-1.3841,-.6004;.5215,2.0775,-.0793;.381,2.0342,-1.0299;2.1922,-.1437,.5068; 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 294.7689141480 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 3.245e-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 0.014 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-1.2915,.2917,.4159;-1.4209,.6226,-1.3351;-2.176,.474,.7361;-.228,1.4931,.2462;-.618,-1.1877,-.4181;1.6624,-.4212,1.2697;.0018,-1.0263,2.2824;-.5288,-.4499,1.6541;-1.2538,.6964,-2.3027;-.736,-.0997,-2.4515;.0257,-1.8584,1.8036;1.7615,.6938,.2511;.0247,-1.8037,-.8252;.8673,-1.3841,-.6004;.5215,2.0775,-.0793;.381,2.0342,-1.0299;2.1922,-.1437,.5068; -457.11896533 294.76891415 -751.88787948 -1228.31731791 476.42943843 -911.59371892 454.47475359 2.00581817 30.000108037978 30.000108037978 60.000216075955 -30.009384850304 -2.677505576882 -32.686890427187 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 -525.3078 -525.2306 -525.2232 -525.2052 -525.1778 -524.2223 -25.5662 -25.2826 -25.1920 -25.0796 -24.9441 -23.0250 -11.1470 -11.0220 -10.9522 -10.8966 -10.7519 -8.7565 -7.9832 -7.7665 -7.5370 -7.2925 -6.8266 -5.3449 -5.2017 -5.1781 -5.1101 -5.0255 -4.1484 -4.0553 7.1650 8.6564 8.9775 9.5527 10.2366 11.2994 12.2683 12.8012 13.1863 13.6451 14.3642 26.5230 27.2762 27.7051 28.0565 28.9370 29.2108 30.0878 30.5830 30.6320 30.7919 31.2655 31.3996 31.6060 32.1007 32.8494 33.0835 34.3773 35.5411 35.7243 36.7443 37.4760 37.9956 38.4977 38.8702 39.8338 40.8159 42.0885 43.1784 43.8837 50.9785 52.0195 52.4358 52.8406 53.0144 53.3871 53.6173 53.6505 53.7101 53.7963 53.9942 54.2638 54.3765 54.4776 54.5853 54.7395 54.9424 55.0388 55.7269 56.1435 57.7450 59.0868 59.6534 60.2222 62.0811 71.9088 72.3843 72.7349 73.1439 73.6145 76.1179 78.1657 78.4887 79.1513 80.5367 80.9173 690.7611 694.8874 696.5603 697.7292 698.5163 701.6359 -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 -0.934637 0.418689 0.358484 0.437568 0.419067 0.410753 -0.900387 0.432346 -0.910541 0.396369 0.388896 0.424389 -0.925011 0.404551 -0.903848 0.397051 -0.913736 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 8.9346 0.5813 0.6415 0.5624 0.5809 0.5892 8.9004 0.5677 8.9105 0.6036 0.6111 0.5756 8.9250 0.5954 8.9038 0.6029 8.9137 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 -0.9346 0.4187 0.3585 0.4376 0.4191 0.4108 -0.9004 0.4323 -0.9105 0.3964 0.3889 0.4244 -0.9250 0.4046 -0.9038 0.3971 -0.9137 1.6366 0.8630 0.8451 0.8429 0.8609 0.8525 1.5946 0.8501 1.5612 0.8411 0.8395 0.8480 1.5633 0.8563 1.6074 0.8398 1.5928 1.6366 0.8630 0.8451 0.8429 0.8609 0.8525 1.5946 0.8501 1.5612 0.8411 0.8395 0.8480 1.5633 0.8563 1.6074 0.8398 1.5928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1722 0.8301 0.2125 0.1461 0.2162 0.6789 0.6235 0.6959 0.1149 0.7399 0.6258 0.8130 0.8032 0.1418 0.7099 0.7570 0.1023 0.7983 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 14 11 16 12 13 13 16 14 15 -0.006341423 -457.074685932164 -1.14872 0.60297 -0.54574 -0.21149 0.03726 -0.17423 0.10895 -0.06959 0.03936 0.57423 1.45958