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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6319,1.2867,.655;-.9458,1.0847,1.3356;-1.8838,.418,.3182;.7998,-.014,-3.0166;-.4182,2.3201,-1.3985;-1.0632,2.8002,-1.9195;-1.3957,-1.3877,-.7076;-.7399,-.9951,-1.3145;-.895,2.0245,-.5676;-1.9812,-1.9262,-1.2408;.5214,.0322,-2.1006;.1766,.9615,-1.9361;2.2421,-.3679,.0777;3.1401,-.0911,-.1071;1.735,-.2172,-.7386;.2769,-2.2785,1.5156;-.3674,-2.1409,.807;1.1272,-2.0985,1.101;.3799,.468,2.2515;.2288,-.4923,2.2948;1.1372,.5254,1.656; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.5967536861 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 2.904e-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 0.004 sec Total time needed 0.009 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6319,1.2867,.655;-.9458,1.0847,1.3356;-1.8838,.418,.3182;.7998,-.014,-3.0166;-.4182,2.3201,-1.3985;-1.0632,2.8002,-1.9195;-1.3957,-1.3877,-.7076;-.7399,-.9951,-1.3145;-.895,2.0245,-.5676;-1.9812,-1.9262,-1.2408;.5214,.0322,-2.1006;.1766,.9615,-1.9361;2.2421,-.3679,.0777;3.1401,-.0911,-.1071;1.735,-.2172,-.7386;.2769,-2.2785,1.5156;-.3674,-2.1409,.807;1.1272,-2.0985,1.101;.3799,.468,2.2515;.2288,-.4923,2.2948;1.1372,.5254,1.656; -533.96221073 393.59675369 -927.55896441 -1520.37812293 592.81915852 -1064.73366881 530.77145809 2.00601154 34.999953538945 34.999953538945 69.999907077889 -35.076690237721 -3.123018437057 -38.199708674778 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.8874 -530.6227 -530.2423 -530.1817 -529.6141 -529.5271 -529.4722 -30.9917 -30.5384 -30.2498 -30.1435 -29.7138 -29.5040 -29.2003 -17.1196 -16.5973 -16.2735 -16.0565 -15.4305 -15.4088 -15.1386 -13.5990 -12.7589 -12.6381 -12.2507 -11.8537 -11.6535 -11.1221 -10.7278 -10.3815 -10.1217 -10.0834 -9.5292 -9.3716 -9.1557 2.3152 3.6548 3.7161 4.1226 5.2085 5.7694 6.5238 7.1276 7.6964 8.4300 8.5394 8.8147 9.3340 10.2279 21.8661 22.5790 23.0485 23.6329 23.8009 24.0542 24.7186 24.9230 25.1982 25.9500 26.1174 26.7016 26.9793 27.2821 27.4788 27.5775 28.0150 28.6549 29.0152 29.3189 30.0793 30.4145 30.7817 31.3690 31.8690 32.4210 32.6545 33.3433 33.8722 34.5637 35.7490 36.0792 37.1738 37.5735 39.2606 45.9489 47.6280 47.8831 47.9951 48.0695 48.2548 48.3512 48.5050 48.6781 48.7407 48.8516 48.9486 49.1057 49.1914 49.4409 49.5031 49.5418 49.7909 50.1020 50.3687 51.7215 52.0591 52.2168 53.2474 53.6953 54.2879 54.8539 55.3378 66.0007 67.6706 68.2547 68.6499 69.1524 69.7967 70.2791 73.1625 73.5461 73.6836 74.2841 75.0437 75.4899 77.1227 686.4026 689.3776 691.1968 691.9141 693.8903 694.6459 696.4184 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895100 0.459244 0.429207 0.428986 -0.882798 0.420317 -0.868356 0.453371 0.466116 0.425758 -0.889419 0.471218 -0.873870 0.419775 0.447751 -0.864606 0.434243 0.423374 -0.873806 0.439313 0.429285 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8951 0.5408 0.5708 0.5710 8.8828 0.5797 8.8684 0.5466 0.5339 0.5742 8.8894 0.5288 8.8739 0.5802 0.5522 8.8646 0.5658 0.5766 8.8738 0.5607 0.5707 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8951 0.4592 0.4292 0.4290 -0.8828 0.4203 -0.8684 0.4534 0.4661 0.4258 -0.8894 0.4712 -0.8739 0.4198 0.4478 -0.8646 0.4342 0.4234 -0.8738 0.4393 0.4293 1.6564 0.8161 0.8233 0.7984 1.6508 0.8045 1.6676 0.8134 0.8094 0.8004 1.6670 0.8020 1.6417 0.8051 0.8181 1.6580 0.8250 0.8202 1.6718 0.8262 0.8240 1.6564 0.8161 0.8233 0.7984 1.6508 0.8045 1.6676 0.8134 0.8094 0.8004 1.6670 0.8020 1.6417 0.8051 0.8181 1.6580 0.8250 0.8202 1.6718 0.8262 0.8240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6533 0.7518 0.2034 0.1649 0.7946 0.8026 0.6062 0.2075 0.6811 0.7985 0.1267 0.5903 0.1185 0.8041 0.6967 0.7346 0.7749 0.1166 0.7130 0.7518 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007462062 -533.912583078355 0.43223 -0.10312 0.32911 -0.25521 0.07718 -0.17803 -3.25822 0.29987 -2.95835 2.98192 7.57943 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6312,1.287,.6559;-.9464,1.0833,1.3377;-1.8839,.4188,.3177;.7999,-.0137,-3.0159;-.4191,2.321,-1.3986;-1.0653,2.7989,-1.9205;-1.3956,-1.3904,-.7077;-.7419,-.9927,-1.3134;-.8969,2.024,-.5685;-1.9784,-1.9311,-1.2422;.5233,.0336,-2.0993;.1771,.9624,-1.9336;2.2452,-.3732,.0762;3.1422,-.0941,-.1084;1.7352,-.2179,-.7373;.2773,-2.2812,1.5135;-.3695,-2.1322,.8095;1.125,-2.0958,1.0976;.38,.4689,2.2533;.2275,-.4914,2.2908;1.1383,.5276,1.6584; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.4787989927 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 2.901e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6312,1.287,.6559;-.9464,1.0833,1.3377;-1.8839,.4188,.3177;.7999,-.0137,-3.0159;-.4191,2.321,-1.3986;-1.0653,2.7989,-1.9205;-1.3956,-1.3904,-.7077;-.7419,-.9927,-1.3134;-.8969,2.024,-.5685;-1.9784,-1.9311,-1.2422;.5233,.0336,-2.0993;.1771,.9624,-1.9336;2.2452,-.3732,.0762;3.1422,-.0941,-.1084;1.7352,-.2179,-.7373;.2773,-2.2812,1.5135;-.3695,-2.1322,.8095;1.125,-2.0958,1.0976;.38,.4689,2.2533;.2275,-.4914,2.2908;1.1383,.5276,1.6584; -533.96215631 393.47879899 -927.44095530 -1520.12410975 592.68315445 -1064.73225196 530.77009565 2.00601402 34.999952423720 34.999952423720 69.999904847440 -35.076438196051 -3.122951116694 -38.199389312745 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.8846 -530.6334 -530.2417 -530.1926 -529.6322 -529.5225 -529.4959 -30.9922 -30.5448 -30.2528 -30.1493 -29.7252 -29.5110 -29.2142 -17.1267 -16.6046 -16.2802 -16.0615 -15.4413 -15.4094 -15.1476 -13.6012 -12.7615 -12.6486 -12.2528 -11.8655 -11.6543 -11.1372 -10.7289 -10.3884 -10.1266 -10.0857 -9.5442 -9.3754 -9.1719 2.3075 3.6472 3.7126 4.1150 5.1994 5.7758 6.4975 7.1214 7.7075 8.4180 8.5355 8.8121 9.3256 10.2169 21.8736 22.5726 23.0467 23.6319 23.7961 24.0433 24.7173 24.9203 25.1903 25.9703 26.1136 26.6957 26.9791 27.2772 27.4652 27.5634 28.0098 28.6329 28.9808 29.3196 30.0768 30.4161 30.7651 31.3765 31.8587 32.4130 32.6544 33.3546 33.8561 34.5511 35.7465 36.0670 37.1835 37.5836 39.2854 45.9353 47.6277 47.8823 47.9929 48.0597 48.2559 48.3446 48.4978 48.6761 48.7368 48.8397 48.9397 49.1049 49.1845 49.4340 49.4903 49.5280 49.7829 50.1048 50.3691 51.7038 52.0390 52.2146 53.2323 53.6913 54.2734 54.8507 55.3584 66.0142 67.6626 68.2542 68.6542 69.1334 69.7867 70.2794 73.1632 73.5671 73.6810 74.2699 75.0497 75.4747 77.1108 686.3889 689.3829 691.2102 691.9172 693.8992 694.6406 696.4147 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.894842 0.459213 0.428982 0.429141 -0.882650 0.420353 -0.868449 0.453258 0.466058 0.426059 -0.889606 0.471199 -0.874162 0.419921 0.447812 -0.864831 0.434165 0.423530 -0.873086 0.438876 0.429059 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8948 0.5408 0.5710 0.5709 8.8827 0.5796 8.8684 0.5467 0.5339 0.5739 8.8896 0.5288 8.8742 0.5801 0.5522 8.8648 0.5658 0.5765 8.8731 0.5611 0.5709 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8948 0.4592 0.4290 0.4291 -0.8827 0.4204 -0.8684 0.4533 0.4661 0.4261 -0.8896 0.4712 -0.8742 0.4199 0.4478 -0.8648 0.4342 0.4235 -0.8731 0.4389 0.4291 1.6565 0.8162 0.8234 0.7983 1.6510 0.8044 1.6676 0.8135 0.8094 0.8003 1.6669 0.8020 1.6413 0.8050 0.8181 1.6581 0.8252 0.8202 1.6724 0.8267 0.8241 1.6565 0.8162 0.8234 0.7983 1.6510 0.8044 1.6676 0.8135 0.8094 0.8003 1.6669 0.8020 1.6413 0.8050 0.8181 1.6581 0.8252 0.8202 1.6724 0.8267 0.8241 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6532 0.7521 0.2033 0.1651 0.7944 0.8026 0.6063 0.2076 0.6811 0.7983 0.1267 0.5901 0.1185 0.8040 0.6966 0.7343 0.7745 0.1172 0.7129 0.7524 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007461578 -533.912581137137 0.41863 -0.10160 0.31702 -0.23750 0.07739 -0.16011 -3.25849 0.29934 -2.95915 2.98039 7.57555 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6317,1.2867,.6557;-.9465,1.0837,1.3374;-1.8849,.4184,.3181;.8003,-.0136,-3.0146;-.4207,2.3217,-1.3988;-1.0686,2.7974,-1.9209;-1.3973,-1.3878,-.7078;-.7402,-.9942,-1.3122;-.8975,2.0248,-.568;-1.9749,-1.9353,-1.2413;.524,.0354,-2.0981;.1783,.9644,-1.9323;2.2452,-.3725,.0766;3.1436,-.099,-.1092;1.7364,-.2222,-.7385;.2747,-2.276,1.5117;-.37,-2.1315,.8049;1.1232,-2.0972,1.0956;.3792,.4701,2.2529;.2302,-.4907,2.2928;1.1402,.529,1.661; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.5679203650 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 2.901e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6317,1.2867,.6557;-.9465,1.0837,1.3374;-1.8849,.4184,.3181;.8003,-.0136,-3.0146;-.4207,2.3217,-1.3988;-1.0686,2.7974,-1.9209;-1.3973,-1.3878,-.7078;-.7402,-.9942,-1.3122;-.8975,2.0248,-.568;-1.9749,-1.9353,-1.2413;.524,.0354,-2.0981;.1783,.9644,-1.9323;2.2452,-.3725,.0766;3.1436,-.099,-.1092;1.7364,-.2222,-.7385;.2747,-2.276,1.5117;-.37,-2.1315,.8049;1.1232,-2.0972,1.0956;.3792,.4701,2.2529;.2302,-.4907,2.2928;1.1402,.529,1.661; -533.96219991 393.56792036 -927.53012028 -1520.31532918 592.78520890 -1064.73198450 530.76978458 2.00601469 34.999955675618 34.999955675618 69.999911351235 -35.076524301740 -3.123011242917 -38.199535544657 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.8778 -530.6371 -530.2356 -530.1841 -529.6196 -529.5210 -529.4860 -30.9864 -30.5458 -30.2466 -30.1405 -29.7191 -29.5087 -29.2049 -17.1228 -16.6059 -16.2795 -16.0520 -15.4325 -15.4108 -15.1371 -13.5950 -12.7585 -12.6438 -12.2435 -11.8608 -11.6596 -11.1275 -10.7247 -10.3883 -10.1186 -10.0813 -9.5340 -9.3748 -9.1611 2.3126 3.6486 3.7173 4.1214 5.2051 5.7770 6.5025 7.1252 7.7103 8.4245 8.5404 8.8194 9.3366 10.2283 21.8693 22.5700 23.0502 23.6374 23.7933 24.0444 24.7211 24.9216 25.1967 25.9583 26.1138 26.6924 26.9772 27.2779 27.4691 27.5676 28.0174 28.6430 29.0007 29.3296 30.0862 30.4255 30.7807 31.3754 31.8663 32.4220 32.6517 33.3587 33.8742 34.5593 35.7452 36.0744 37.1741 37.5643 39.2656 45.9428 47.6313 47.8847 48.0012 48.0736 48.2486 48.3415 48.5030 48.6783 48.7431 48.8491 48.9478 49.1027 49.1848 49.4391 49.4971 49.5375 49.7895 50.1058 50.3657 51.7179 52.0528 52.2175 53.2425 53.6784 54.2803 54.8517 55.3650 66.0138 67.6948 68.2474 68.6587 69.1350 69.7859 70.2798 73.1542 73.5634 73.6727 74.2945 75.0706 75.4966 77.1287 686.3927 689.3918 691.1998 691.9285 693.8969 694.6494 696.4243 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895110 0.459356 0.429274 0.429001 -0.882619 0.420270 -0.868209 0.453245 0.466122 0.426048 -0.889735 0.471436 -0.874343 0.419790 0.447799 -0.864874 0.434084 0.423337 -0.873288 0.439278 0.429138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8951 0.5406 0.5707 0.5710 8.8826 0.5797 8.8682 0.5468 0.5339 0.5740 8.8897 0.5286 8.8743 0.5802 0.5522 8.8649 0.5659 0.5767 8.8733 0.5607 0.5709 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8951 0.4594 0.4293 0.4290 -0.8826 0.4203 -0.8682 0.4532 0.4661 0.4260 -0.8897 0.4714 -0.8743 0.4198 0.4478 -0.8649 0.4341 0.4233 -0.8733 0.4393 0.4291 1.6563 0.8160 0.8231 0.7984 1.6511 0.8045 1.6680 0.8135 0.8093 0.8003 1.6666 0.8019 1.6409 0.8051 0.8182 1.6579 0.8254 0.8203 1.6723 0.8263 0.8239 1.6563 0.8160 0.8231 0.7984 1.6511 0.8045 1.6680 0.8135 0.8093 0.8003 1.6666 0.8019 1.6409 0.8051 0.8182 1.6579 0.8254 0.8203 1.6723 0.8263 0.8239 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6530 0.7519 0.2034 0.1650 0.7945 0.8027 0.6062 0.2077 0.6812 0.7983 0.1266 0.5898 0.1187 0.8041 0.6965 0.7341 0.7747 0.1170 0.7127 0.7526 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007462208 -533.912585383294 0.43543 -0.10598 0.32945 -0.26742 0.08122 -0.18620 -3.25591 0.29989 -2.95602 2.98014 7.57493 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6323,1.2874,.6564;-.9447,1.0851,1.3359;-1.8866,.4191,.3201;.8014,-.0137,-3.013;-.4221,2.3213,-1.3988;-1.071,2.7955,-1.9208;-1.3954,-1.3895,-.7082;-.7415,-.9928,-1.3142;-.8974,2.0257,-.5667;-1.9729,-1.9377,-1.2406;.5249,.0359,-2.0967;.1773,.9645,-1.9325;2.2463,-.3783,.0752;3.145,-.1038,-.1082;1.7372,-.2177,-.7379;.2735,-2.2728,1.5106;-.3708,-2.1319,.8025;1.123,-2.0952,1.0944;.3792,.4705,2.2535;.2304,-.4904,2.293;1.1393,.5303,1.6611; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.5983131037 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 2.901e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6323,1.2874,.6564;-.9447,1.0851,1.3359;-1.8866,.4191,.3201;.8014,-.0137,-3.013;-.4221,2.3213,-1.3988;-1.071,2.7955,-1.9208;-1.3954,-1.3895,-.7082;-.7415,-.9928,-1.3142;-.8974,2.0257,-.5667;-1.9729,-1.9377,-1.2406;.5249,.0359,-2.0967;.1773,.9645,-1.9325;2.2463,-.3783,.0752;3.145,-.1038,-.1082;1.7372,-.2177,-.7379;.2735,-2.2728,1.5106;-.3708,-2.1319,.8025;1.123,-2.0952,1.0944;.3792,.4705,2.2535;.2304,-.4904,2.293;1.1393,.5303,1.6611; -533.96221907 393.59831310 -927.56053218 -1520.37802297 592.81749080 -1064.73291503 530.77069595 2.00601300 34.999954206554 34.999954206554 69.999908413108 -35.076640682767 -3.123049951022 -38.199690633789 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.8785 -530.6330 -530.2333 -530.1867 -529.6231 -529.5156 -529.4848 -30.9883 -30.5455 -30.2449 -30.1421 -29.7180 -29.5027 -29.2056 -17.1230 -16.6053 -16.2751 -16.0572 -15.4375 -15.4039 -15.1389 -13.5940 -12.7537 -12.6457 -12.2430 -11.8632 -11.6563 -11.1256 -10.7248 -10.3853 -10.1218 -10.0786 -9.5347 -9.3726 -9.1589 2.3153 3.6518 3.7191 4.1197 5.2074 5.7803 6.4944 7.1293 7.7171 8.4234 8.5454 8.8215 9.3367 10.2264 21.8662 22.5689 23.0493 23.6349 23.7947 24.0448 24.7270 24.9172 25.1976 25.9587 26.1149 26.6939 26.9718 27.2862 27.4739 27.5537 28.0156 28.6364 29.0064 29.3401 30.0908 30.4380 30.7802 31.3801 31.8590 32.4245 32.6496 33.3478 33.8931 34.5552 35.7472 36.0864 37.1687 37.5584 39.2608 45.9456 47.6342 47.8835 48.0013 48.0754 48.2511 48.3414 48.5017 48.6838 48.7443 48.8477 48.9461 49.1060 49.1863 49.4420 49.5032 49.5415 49.7867 50.1029 50.3691 51.7275 52.0402 52.2102 53.2375 53.6759 54.2814 54.8403 55.3636 66.0107 67.7018 68.2550 68.6738 69.1333 69.7879 70.2841 73.1598 73.5700 73.6850 74.3056 75.0553 75.4897 77.1261 686.3920 689.3994 691.2026 691.9305 693.9108 694.6535 696.4156 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.894936 0.459300 0.429256 0.429003 -0.882620 0.420317 -0.868263 0.453245 0.466124 0.425964 -0.889561 0.471365 -0.874379 0.419669 0.447850 -0.865417 0.434321 0.423569 -0.873136 0.439592 0.428736 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8949 0.5407 0.5707 0.5710 8.8826 0.5797 8.8683 0.5468 0.5339 0.5740 8.8896 0.5286 8.8744 0.5803 0.5521 8.8654 0.5657 0.5764 8.8731 0.5604 0.5713 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8949 0.4593 0.4293 0.4290 -0.8826 0.4203 -0.8683 0.4532 0.4661 0.4260 -0.8896 0.4714 -0.8744 0.4197 0.4479 -0.8654 0.4343 0.4236 -0.8731 0.4396 0.4287 1.6564 0.8161 0.8230 0.7984 1.6511 0.8044 1.6679 0.8135 0.8093 0.8003 1.6669 0.8019 1.6407 0.8052 0.8181 1.6577 0.8252 0.8202 1.6725 0.8261 0.8241 1.6564 0.8161 0.8230 0.7984 1.6511 0.8044 1.6679 0.8135 0.8093 0.8003 1.6669 0.8019 1.6407 0.8052 0.8181 1.6577 0.8252 0.8202 1.6725 0.8261 0.8241 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6529 0.7523 0.2034 0.1652 0.7945 0.8026 0.6062 0.2077 0.6811 0.7983 0.1267 0.5899 0.1188 0.8042 0.6964 0.7336 0.7743 0.1174 0.7122 0.7532 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007462559 -533.912588955046 0.43317 -0.10735 0.32583 -0.25987 0.08079 -0.17908 -3.25510 0.29935 -2.95575 2.97905 7.57213 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6323,1.2874,.6564;-.9447,1.0851,1.3359;-1.8866,.4191,.3201;.8014,-.0137,-3.013;-.4221,2.3213,-1.3988;-1.071,2.7955,-1.9208;-1.3954,-1.3895,-.7082;-.7415,-.9928,-1.3142;-.8974,2.0257,-.5667;-1.9729,-1.9377,-1.2406;.5249,.0359,-2.0967;.1773,.9645,-1.9325;2.2463,-.3783,.0752;3.145,-.1038,-.1082;1.7372,-.2177,-.7379;.2735,-2.2728,1.5106;-.3708,-2.1319,.8025;1.123,-2.0952,1.0944;.3792,.4705,2.2535;.2304,-.4904,2.293;1.1393,.5303,1.6611; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.5983131037 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 2.901e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.6323,1.2874,.6564;-.9447,1.0851,1.3359;-1.8866,.4191,.3201;.8014,-.0137,-3.013;-.4221,2.3213,-1.3988;-1.071,2.7955,-1.9208;-1.3954,-1.3895,-.7082;-.7415,-.9928,-1.3142;-.8974,2.0257,-.5667;-1.9729,-1.9377,-1.2406;.5249,.0359,-2.0967;.1773,.9645,-1.9325;2.2463,-.3783,.0752;3.145,-.1038,-.1082;1.7372,-.2177,-.7379;.2735,-2.2728,1.5106;-.3708,-2.1319,.8025;1.123,-2.0952,1.0944;.3792,.4705,2.2535;.2304,-.4904,2.293;1.1393,.5303,1.6611; 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