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:.6002,1.5144,-1.7886;.3457,2.1665,-2.4416;.2911,1.848,-.9242;2.4294,.6029,-.2607;-1.988,.6855,1.6631;-1.8725,-.213,1.2348;-1.6127,-1.5649,.4234;-.7669,-1.9515,.6969;-2.8719,.9741,1.4308;-1.4417,-1.3603,-.5192;2.2378,.3421,.6444;1.5048,.9292,.8995;-.4971,-1.0718,-2.0528;.2323,-1.6323,-1.7653;-.1375,-.1674,-2.0327;1.1785,-2.15,.3627;1.5915,-1.2763,.5278;1.7651,-2.8011,.7496;.0088,2.0656,.8142;-.7951,1.5727,1.1606;.0923,2.8668,1.3334; 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 389.7387690450 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 2.786e-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 0.011 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:.6002,1.5144,-1.7886;.3457,2.1665,-2.4416;.2911,1.848,-.9242;2.4294,.6029,-.2607;-1.988,.6855,1.6631;-1.8725,-.213,1.2348;-1.6127,-1.5649,.4234;-.7669,-1.9515,.6969;-2.8719,.9741,1.4308;-1.4417,-1.3603,-.5192;2.2378,.3421,.6444;1.5048,.9292,.8995;-.4971,-1.0718,-2.0528;.2323,-1.6323,-1.7653;-.1375,-.1674,-2.0327;1.1785,-2.15,.3627;1.5915,-1.2763,.5278;1.7651,-2.8011,.7496;.0088,2.0656,.8142;-.7951,1.5727,1.1606;.0923,2.8668,1.3334; -533.96392585 389.73876904 -923.70269489 -1512.76672328 589.06402839 -1064.74258597 530.77866012 2.00600112 35.000032448970 35.000032448970 70.000064897941 -35.080907369677 -3.124302006425 -38.205209376102 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 -530.5961 -530.3901 -530.1783 -530.0369 -529.8780 -529.5800 -529.5395 -30.7635 -30.3418 -30.2502 -30.0499 -29.7444 -29.5885 -29.2562 -16.7344 -16.4699 -15.9939 -15.9621 -15.9303 -15.4994 -15.2066 -13.4474 -12.9331 -12.7412 -11.9571 -11.8586 -11.6084 -11.0049 -10.4883 -10.2103 -9.9838 -9.9504 -9.7965 -9.4817 -9.2762 2.5585 3.6928 3.8753 4.3870 4.9985 5.4635 6.4016 7.3298 7.5226 8.4254 8.7825 9.3636 9.5317 10.4697 22.1893 22.5766 22.8673 23.0994 23.7078 24.1098 24.3279 24.9468 25.3980 25.5696 25.9229 26.6356 26.8108 27.0528 27.2859 27.9135 28.1020 28.6383 29.2253 29.5413 29.9396 30.8486 31.4287 32.2352 32.2867 32.9963 33.0941 33.3395 34.0484 34.3903 34.8118 35.0344 36.4769 37.6473 38.2533 46.7884 47.6317 47.6909 48.1406 48.3260 48.3957 48.5394 48.5616 48.6901 48.7496 48.7893 48.9437 49.0589 49.1164 49.1889 49.3040 49.4031 49.4239 50.0223 50.1395 51.6632 52.1274 52.6700 53.1543 54.0356 54.1880 54.6939 55.3756 66.7206 66.8703 68.8064 69.3398 69.5610 69.8188 69.8536 73.5795 73.6711 74.1798 74.9192 75.2319 76.2662 78.0205 688.0842 688.7775 689.1532 693.6954 694.5268 695.0314 696.4168 -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 -0.875307 0.423263 0.454561 0.429268 -0.884804 0.470016 -0.896992 0.443383 0.419738 0.447880 -0.863834 0.449821 -0.873132 0.424348 0.441067 -0.887289 0.450169 0.418703 -0.895775 0.475407 0.429510 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 8.8753 0.5767 0.5454 0.5707 8.8848 0.5300 8.8970 0.5566 0.5803 0.5521 8.8638 0.5502 8.8731 0.5757 0.5589 8.8873 0.5498 0.5813 8.8958 0.5246 0.5705 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 -0.8753 0.4233 0.4546 0.4293 -0.8848 0.4700 -0.8970 0.4434 0.4197 0.4479 -0.8638 0.4498 -0.8731 0.4243 0.4411 -0.8873 0.4502 0.4187 -0.8958 0.4754 0.4295 1.6497 0.8025 0.8118 0.8055 1.6509 0.8057 1.6588 0.8173 0.8044 0.8226 1.6743 0.8159 1.6577 0.8172 0.8261 1.6322 0.8223 0.8061 1.6624 0.8003 0.7975 1.6497 0.8025 0.8118 0.8055 1.6509 0.8057 1.6588 0.8173 0.8044 0.8226 1.6743 0.8159 1.6577 0.8172 0.8261 1.6322 0.8223 0.8061 1.6624 0.8003 0.7975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8011 0.6794 0.1204 0.1265 0.7852 0.6058 0.8028 0.2077 0.1999 0.7258 0.6855 0.1407 0.7020 0.1527 0.1141 0.7768 0.7056 0.6677 0.8048 0.5895 0.7940 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007197023 -533.914279225983 0.42590 -0.07112 0.35477 1.59531 -0.06364 1.53168 -0.03573 0.06975 0.03401 1.57259 3.99722 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:.598,1.5133,-1.7883;.3482,2.165,-2.4443;.2961,1.8537,-.9243;2.4288,.6022,-.2615;-1.9879,.6848,1.6647;-1.8718,-.2138,1.2361;-1.6116,-1.5652,.4243;-.7639,-1.9496,.6956;-2.8723,.9723,1.4322;-1.444,-1.3619,-.5188;2.2373,.3395,.643;1.5057,.9277,.8993;-.4975,-1.0707,-2.0536;.2326,-1.6311,-1.7719;-.1376,-.1669,-2.0315;1.1776,-2.1502,.3655;1.5943,-1.2766,.5243;1.762,-2.8007,.7555;.0081,2.066,.8164;-.797,1.5725,1.1602;.0892,2.869,1.3333; 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 389.7317270229 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 2.788e-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:.598,1.5133,-1.7883;.3482,2.165,-2.4443;.2961,1.8537,-.9243;2.4288,.6022,-.2615;-1.9879,.6848,1.6647;-1.8718,-.2138,1.2361;-1.6116,-1.5652,.4243;-.7639,-1.9496,.6956;-2.8723,.9723,1.4322;-1.444,-1.3619,-.5188;2.2373,.3395,.643;1.5057,.9277,.8993;-.4975,-1.0707,-2.0536;.2326,-1.6311,-1.7719;-.1376,-.1669,-2.0315;1.1776,-2.1502,.3655;1.5943,-1.2766,.5243;1.762,-2.8007,.7555;.0081,2.066,.8164;-.797,1.5725,1.1602;.0892,2.869,1.3333; -533.96390382 389.73172702 -923.69563085 -1512.75909020 589.06345935 -1064.74451700 530.78061318 2.00599738 35.000033035690 35.000033035690 70.000066071380 -35.081257577782 -3.124321424041 -38.205579001822 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 -530.5903 -530.3953 -530.1847 -530.0338 -529.8683 -529.5671 -529.5313 -30.7561 -30.3421 -30.2548 -30.0439 -29.7396 -29.5885 -29.2544 -16.7301 -16.4727 -15.9871 -15.9635 -15.9253 -15.5014 -15.2021 -13.4396 -12.9357 -12.7436 -11.9516 -11.8598 -11.6029 -10.9983 -10.4817 -10.2151 -9.9846 -9.9474 -9.7907 -9.4772 -9.2701 2.5593 3.6988 3.8761 4.3890 4.9953 5.4660 6.4126 7.3292 7.5232 8.4253 8.7949 9.3748 9.5397 10.4731 22.1870 22.5799 22.8630 23.1010 23.7105 24.1069 24.3303 24.9457 25.3904 25.5723 25.9192 26.6299 26.8108 27.0592 27.2831 27.9199 28.1085 28.6632 29.2269 29.5494 29.9225 30.8565 31.4380 32.2419 32.2850 32.9949 33.0801 33.3501 34.0401 34.4020 34.8115 35.0447 36.4662 37.6455 38.2610 46.7887 47.6271 47.6943 48.1501 48.3288 48.3982 48.5403 48.5655 48.6854 48.7512 48.7879 48.9461 49.0617 49.1193 49.1970 49.3037 49.4067 49.4240 50.0275 50.1360 51.6614 52.1382 52.6720 53.1653 54.0298 54.2015 54.6972 55.3864 66.7115 66.8950 68.7887 69.3789 69.5619 69.8198 69.8923 73.5589 73.6433 74.2085 74.9667 75.2704 76.2704 78.0271 688.0877 688.7696 689.1580 693.7215 694.5375 695.0212 696.4222 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 -0.875347 0.423340 0.454552 0.429193 -0.884716 0.470051 -0.897186 0.443636 0.419665 0.447920 -0.863583 0.449964 -0.873144 0.424128 0.441253 -0.887481 0.450307 0.418588 -0.895900 0.475437 0.429323 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 8.8753 0.5767 0.5454 0.5708 8.8847 0.5299 8.8972 0.5564 0.5803 0.5521 8.8636 0.5500 8.8731 0.5759 0.5587 8.8875 0.5497 0.5814 8.8959 0.5246 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 -0.8753 0.4233 0.4546 0.4292 -0.8847 0.4701 -0.8972 0.4436 0.4197 0.4479 -0.8636 0.4500 -0.8731 0.4241 0.4413 -0.8875 0.4503 0.4186 -0.8959 0.4754 0.4293 1.6496 0.8024 0.8119 0.8056 1.6511 0.8056 1.6588 0.8173 0.8044 0.8225 1.6747 0.8157 1.6574 0.8171 0.8259 1.6319 0.8222 0.8062 1.6620 0.8003 0.7976 1.6496 0.8024 0.8119 0.8056 1.6511 0.8056 1.6588 0.8173 0.8044 0.8225 1.6747 0.8157 1.6574 0.8171 0.8259 1.6319 0.8222 0.8062 1.6620 0.8003 0.7976 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8010 0.6795 0.1204 0.1265 0.7852 0.6057 0.8029 0.2079 0.2000 0.7250 0.6862 0.1398 0.7020 0.1530 0.1139 0.7776 0.7055 0.6673 0.8048 0.5893 0.7942 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007194497 -533.914292294735 0.43481 -0.07147 0.36334 1.60360 -0.06467 1.53893 -0.04968 0.07165 0.02198 1.58139 4.01957 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:.6021,1.5146,-1.7871;.3543,2.1613,-2.4496;.2909,1.8549,-.9272;2.4253,.5992,-.2656;-1.9866,.6825,1.6671;-1.8692,-.2163,1.2379;-1.6068,-1.5666,.4257;-.7537,-1.9438,.6918;-2.8716,.9677,1.4343;-1.4463,-1.3634,-.518;2.237,.3333,.6387;1.5065,.9216,.8986;-.4986,-1.0656,-2.0602;.2306,-1.6273,-1.7858;-.1388,-.1627,-2.028;1.1786,-2.1514,.366;1.5906,-1.275,.5263;1.7548,-2.7974,.7745;.0062,2.0684,.8195;-.7967,1.5711,1.1651;.0854,2.8743,1.3324; 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 389.6569154756 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 2.792e-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:.6021,1.5146,-1.7871;.3543,2.1613,-2.4496;.2909,1.8549,-.9272;2.4253,.5992,-.2656;-1.9866,.6825,1.6671;-1.8692,-.2163,1.2379;-1.6068,-1.5666,.4257;-.7537,-1.9438,.6918;-2.8716,.9677,1.4343;-1.4463,-1.3634,-.518;2.237,.3333,.6387;1.5065,.9216,.8986;-.4986,-1.0656,-2.0602;.2306,-1.6273,-1.7858;-.1388,-.1627,-2.028;1.1786,-2.1514,.366;1.5906,-1.275,.5263;1.7548,-2.7974,.7745;.0062,2.0684,.8195;-.7967,1.5711,1.1651;.0854,2.8743,1.3324; -533.96382565 389.65691548 -923.62074113 -1512.60300219 588.98226106 -1064.74613369 530.78230804 2.00599402 35.000032546506 35.000032546506 70.000065093012 -35.081425242421 -3.124283375519 -38.205708617940 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 -530.5676 -530.4103 -530.2027 -530.0362 -529.8559 -529.5750 -529.5421 -30.7432 -30.3486 -30.2662 -30.0428 -29.7350 -29.5982 -29.2678 -16.7275 -16.4811 -15.9827 -15.9661 -15.9249 -15.5136 -15.2084 -13.4276 -12.9452 -12.7484 -11.9464 -11.8633 -11.6110 -11.0086 -10.4705 -10.2251 -9.9932 -9.9466 -9.7814 -9.4845 -9.2806 2.5544 3.7026 3.8709 4.3878 4.9989 5.4598 6.4139 7.3196 7.5083 8.4119 8.8014 9.3838 9.5282 10.4645 22.2021 22.5863 22.8547 23.1083 23.7122 24.0922 24.3162 24.9345 25.3728 25.5819 25.9173 26.6091 26.8168 27.0669 27.2613 27.9246 28.1136 28.6920 29.2155 29.5348 29.9194 30.8797 31.4296 32.2358 32.2696 32.9829 33.0435 33.3535 34.0293 34.4243 34.8017 35.0540 36.4719 37.6350 38.2686 46.7882 47.6238 47.6980 48.1610 48.3184 48.3944 48.5442 48.5661 48.6746 48.7413 48.7832 48.9452 49.0529 49.1240 49.2026 49.2989 49.3987 49.4084 50.0180 50.1137 51.6536 52.1234 52.6538 53.1670 54.0150 54.2223 54.6974 55.3917 66.6639 66.9173 68.7184 69.4005 69.5498 69.8308 69.9247 73.5084 73.6066 74.2025 75.0149 75.2725 76.2568 78.0070 688.1013 688.7338 689.1354 693.7486 694.5479 694.9931 696.4175 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 -0.874958 0.423679 0.454507 0.429876 -0.884682 0.469878 -0.897222 0.443759 0.419673 0.447526 -0.863368 0.449778 -0.873266 0.424308 0.440886 -0.887604 0.450400 0.418590 -0.896012 0.475208 0.429042 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 8.8750 0.5763 0.5455 0.5701 8.8847 0.5301 8.8972 0.5562 0.5803 0.5525 8.8634 0.5502 8.8733 0.5757 0.5591 8.8876 0.5496 0.5814 8.8960 0.5248 0.5710 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 -0.8750 0.4237 0.4545 0.4299 -0.8847 0.4699 -0.8972 0.4438 0.4197 0.4475 -0.8634 0.4498 -0.8733 0.4243 0.4409 -0.8876 0.4504 0.4186 -0.8960 0.4752 0.4290 1.6504 0.8022 0.8120 0.8052 1.6511 0.8057 1.6588 0.8179 0.8044 0.8226 1.6755 0.8157 1.6565 0.8163 0.8263 1.6319 0.8220 0.8062 1.6613 0.8004 0.7979 1.6504 0.8022 0.8120 0.8052 1.6511 0.8057 1.6588 0.8179 0.8044 0.8226 1.6755 0.8157 1.6565 0.8163 0.8263 1.6319 0.8220 0.8062 1.6613 0.8004 0.7979 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8007 0.6799 0.1208 0.1262 0.7844 0.6056 0.8029 0.2077 0.2001 0.7230 0.6879 0.1382 0.7027 0.1539 0.1133 0.7786 0.7056 0.6663 0.8048 0.5895 0.7944 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007194079 -533.914299878855 0.41469 -0.06288 0.35181 1.60987 -0.06494 1.54493 -0.04401 0.06864 0.02463 1.58467 4.02791 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:.6043,1.5153,-1.7864;.3577,2.1602,-2.4508;.2895,1.856,-.9279;2.4219,.598,-.2676;-1.9853,.6809,1.6684;-1.8671,-.2177,1.239;-1.6032,-1.5673,.4268;-.7482,-1.9433,.6892;-2.8708,.965,1.4359;-1.447,-1.364,-.5174;2.2354,.3322,.6372;1.507,.9218,.8992;-.5009,-1.0621,-2.0636;.2276,-1.628,-1.7941;-.1375,-.1605,-2.0298;1.1767,-2.151,.3705;1.5936,-1.2755,.5238;1.7489,-2.797,.7851;.0049,2.0692,.82;-.7976,1.5718,1.1663;.0843,2.8753,1.3323; 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 389.6649571866 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 2.791e-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 0.012 sec Total time needed 0.017 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:.6043,1.5153,-1.7864;.3577,2.1602,-2.4508;.2895,1.856,-.9279;2.4219,.598,-.2676;-1.9853,.6809,1.6684;-1.8671,-.2177,1.239;-1.6032,-1.5673,.4268;-.7482,-1.9433,.6892;-2.8708,.965,1.4359;-1.447,-1.364,-.5174;2.2354,.3322,.6372;1.507,.9218,.8992;-.5009,-1.0621,-2.0636;.2276,-1.628,-1.7941;-.1375,-.1605,-2.0298;1.1767,-2.151,.3705;1.5936,-1.2755,.5238;1.7489,-2.797,.7851;.0049,2.0692,.82;-.7976,1.5718,1.1663;.0843,2.8753,1.3323; -533.96383059 389.66495719 -923.62878777 -1512.62536778 588.99658001 -1064.74526614 530.78143556 2.00599568 35.000031183060 35.000031183060 70.000062366120 -35.081339482854 -3.124288887487 -38.205628370341 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 -530.5662 -530.4124 -530.2009 -530.0319 -529.8567 -529.5759 -529.5324 -30.7411 -30.3510 -30.2665 -30.0375 -29.7316 -29.5937 -29.2612 -16.7259 -16.4845 -15.9791 -15.9655 -15.9216 -15.5117 -15.2019 -13.4229 -12.9468 -12.7476 -11.9441 -11.8616 -11.6084 -11.0036 -10.4676 -10.2274 -9.9906 -9.9427 -9.7812 -9.4802 -9.2766 2.5564 3.7034 3.8730 4.3910 5.0020 5.4447 6.4220 7.3238 7.5025 8.4125 8.8026 9.3963 9.5286 10.4724 22.2016 22.5884 22.8511 23.1153 23.7126 24.0810 24.3196 24.9336 25.3664 25.5826 25.9154 26.6062 26.8159 27.0563 27.2592 27.9209 28.1150 28.7259 29.2146 29.5352 29.9243 30.8851 31.4406 32.2340 32.2704 32.9839 33.0384 33.3566 34.0083 34.4264 34.8001 35.0647 36.4715 37.6183 38.2812 46.7919 47.6261 47.7024 48.1649 48.3168 48.3955 48.5482 48.5696 48.6710 48.7444 48.7841 48.9490 49.0576 49.1293 49.2027 49.3012 49.4006 49.4139 50.0237 50.1085 51.6502 52.1197 52.6482 53.1712 54.0139 54.2231 54.7026 55.3974 66.6540 66.9342 68.7080 69.3978 69.5565 69.8403 69.9369 73.4927 73.5969 74.1909 75.0303 75.2945 76.2584 78.0240 688.1111 688.7236 689.1286 693.7608 694.5553 694.9879 696.4262 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 -0.874873 0.423792 0.454596 0.429958 -0.884695 0.469968 -0.897574 0.444114 0.419582 0.447289 -0.863264 0.449826 -0.872976 0.423968 0.440855 -0.887767 0.450643 0.418548 -0.896182 0.475228 0.428963 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 8.8749 0.5762 0.5454 0.5700 8.8847 0.5300 8.8976 0.5559 0.5804 0.5527 8.8633 0.5502 8.8730 0.5760 0.5591 8.8878 0.5494 0.5815 8.8962 0.5248 0.5710 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 -0.8749 0.4238 0.4546 0.4300 -0.8847 0.4700 -0.8976 0.4441 0.4196 0.4473 -0.8633 0.4498 -0.8730 0.4240 0.4409 -0.8878 0.4506 0.4185 -0.8962 0.4752 0.4290 1.6507 0.8021 0.8119 0.8052 1.6510 0.8056 1.6585 0.8179 0.8045 0.8227 1.6758 0.8157 1.6563 0.8162 0.8264 1.6318 0.8218 0.8062 1.6609 0.8004 0.7979 1.6507 0.8021 0.8119 0.8052 1.6510 0.8056 1.6585 0.8179 0.8045 0.8227 1.6758 0.8157 1.6563 0.8162 0.8264 1.6318 0.8218 0.8062 1.6609 0.8004 0.7979 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8006 0.6799 0.1209 0.1261 0.7842 0.6055 0.8030 0.2077 0.2002 0.7217 0.6889 0.1374 0.7029 0.1542 0.1130 0.7795 0.7055 0.6657 0.8048 0.5894 0.7944 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007192905 -533.914309376356 0.41471 -0.06086 0.35385 1.60464 -0.06332 1.54132 -0.05192 0.06925 0.01733 1.58151 4.01989 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:.6069,1.5148,-1.7855;.3684,2.1593,-2.4516;.2974,1.8627,-.9275;2.4101,.5956,-.2753;-1.9803,.6748,1.673;-1.8581,-.2231,1.2438;-1.5911,-1.5703,.4294;-.728,-1.9391,.68;-2.8676,.9545,1.4418;-1.4482,-1.362,-.5154;2.2312,.3307,.6316;1.5068,.9217,.9001;-.5098,-1.0534,-2.0754;.2171,-1.6313,-1.8184;-.1369,-.155,-2.038;1.1735,-2.1517,.378;1.5899,-1.2751,.5274;1.7322,-2.7934,.82;.0014,2.0702,.8199;-.8011,1.5737,1.1656;.0803,2.8757,1.3326; 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 389.7179123374 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 2.790e-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:.6069,1.5148,-1.7855;.3684,2.1593,-2.4516;.2974,1.8627,-.9275;2.4101,.5956,-.2753;-1.9803,.6748,1.673;-1.8581,-.2231,1.2438;-1.5911,-1.5703,.4294;-.728,-1.9391,.68;-2.8676,.9545,1.4418;-1.4482,-1.362,-.5154;2.2312,.3307,.6316;1.5068,.9217,.9001;-.5098,-1.0534,-2.0754;.2171,-1.6313,-1.8184;-.1369,-.155,-2.038;1.1735,-2.1517,.378;1.5899,-1.2751,.5274;1.7322,-2.7934,.82;.0014,2.0702,.8199;-.8011,1.5737,1.1656;.0803,2.8757,1.3326; -533.96388304 389.71791234 -923.68179538 -1512.73976957 589.05797420 -1064.73986479 530.77598175 2.00600611 35.000026315260 35.000026315260 70.000052630519 -35.080678538955 -3.124304184789 -38.204982723743 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 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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 -530.5622 -530.4211 -530.2046 -530.0215 -529.8649 -529.5780 -529.5116 -30.7444 -30.3603 -30.2699 -30.0273 -29.7277 -29.5745 -29.2399 -16.7245 -16.4962 -15.9784 -15.9649 -15.9179 -15.4995 -15.1844 -13.4191 -12.9518 -12.7486 -11.9428 -11.8616 -11.5934 -10.9955 -10.4645 -10.2367 -9.9927 -9.9370 -9.7806 -9.4642 -9.2671 2.5579 3.6996 3.8756 4.3962 5.0083 5.4032 6.4381 7.3351 7.4896 8.4175 8.8049 9.4119 9.5355 10.4877 22.1895 22.5801 22.8394 23.1375 23.7086 24.0505 24.3184 24.9284 25.3556 25.5788 25.9141 26.6061 26.8167 27.0290 27.2536 27.9091 28.1164 28.8068 29.2042 29.5393 29.9141 30.8881 31.4644 32.2272 32.2626 32.9815 33.0430 33.3678 33.9683 34.4410 34.7834 35.0867 36.4775 37.5865 38.3140 46.7984 47.6160 47.7203 48.1727 48.3167 48.3959 48.5495 48.5753 48.6640 48.7458 48.7837 48.9571 49.0730 49.1394 49.1954 49.3075 49.4071 49.4287 50.0314 50.0970 51.6403 52.1113 52.6207 53.1875 54.0078 54.2302 54.7213 55.4065 66.6152 66.9797 68.7179 69.3906 69.5708 69.8428 69.8976 73.4515 73.5978 74.1890 75.0303 75.3103 76.2634 78.0697 688.1360 688.7056 689.1119 693.7757 694.5628 694.9925 696.4505 -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 -0.875097 0.424149 0.454866 0.430298 -0.884711 0.470013 -0.898574 0.444600 0.419413 0.446503 -0.863303 0.449685 -0.872309 0.423183 0.441192 -0.887251 0.451087 0.418572 -0.896139 0.475104 0.428717 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 8.8751 0.5759 0.5451 0.5697 8.8847 0.5300 8.8986 0.5554 0.5806 0.5535 8.8633 0.5503 8.8723 0.5768 0.5588 8.8873 0.5489 0.5814 8.8961 0.5249 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 -0.8751 0.4241 0.4549 0.4303 -0.8847 0.4700 -0.8986 0.4446 0.4194 0.4465 -0.8633 0.4497 -0.8723 0.4232 0.4412 -0.8873 0.4511 0.4186 -0.8961 0.4751 0.4287 1.6510 0.8018 0.8117 0.8053 1.6509 0.8057 1.6576 0.8186 0.8046 0.8230 1.6760 0.8158 1.6558 0.8158 0.8259 1.6329 0.8213 0.8062 1.6606 0.8006 0.7981 1.6510 0.8018 0.8117 0.8053 1.6509 0.8057 1.6576 0.8186 0.8046 0.8230 1.6760 0.8158 1.6558 0.8158 0.8259 1.6329 0.8213 0.8062 1.6606 0.8006 0.7981 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8002 0.6796 0.1209 0.1262 0.7834 0.6051 0.8031 0.2080 0.2006 0.7175 0.6912 0.1025 0.1353 0.7035 0.1545 0.1125 0.7820 0.7050 0.6649 0.8048 0.5895 0.7947 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007192996 -533.914316179348 0.41515 -0.05433 0.36082 1.60977 -0.06313 1.54664 -0.04729 0.06613 0.01884 1.58828 4.03709 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:.6091,1.5148,-1.7853;.3727,2.1608,-2.4509;.2958,1.8606,-.9278;2.4065,.5946,-.277;-1.9786,.6733,1.6741;-1.8549,-.2245,1.2451;-1.5877,-1.5707,.4293;-.7227,-1.9377,.6767;-2.8666,.9514,1.4437;-1.4486,-1.3616,-.5157;2.2301,.3317,.6309;1.5045,.9211,.8991;-.5119,-1.0515,-2.0789;.215,-1.6296,-1.8243;-.1396,-.1529,-2.0386;1.1715,-2.1525,.384;1.591,-1.2763,.527;1.7283,-2.793,.8287;.0007,2.0716,.8181;-.7999,1.5733,1.1656;.0795,2.8763,1.3323; 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 389.7269504776 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 2.790e-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:.6091,1.5148,-1.7853;.3727,2.1608,-2.4509;.2958,1.8606,-.9278;2.4065,.5946,-.277;-1.9786,.6733,1.6741;-1.8549,-.2245,1.2451;-1.5877,-1.5707,.4293;-.7227,-1.9377,.6767;-2.8666,.9514,1.4437;-1.4486,-1.3616,-.5157;2.2301,.3317,.6309;1.5045,.9211,.8991;-.5119,-1.0515,-2.0789;.215,-1.6296,-1.8243;-.1396,-.1529,-2.0386;1.1715,-2.1525,.384;1.591,-1.2763,.527;1.7283,-2.793,.8287;.0007,2.0716,.8181;-.7999,1.5733,1.1656;.0795,2.8763,1.3323; -533.96389965 389.72695048 -923.69085013 -1512.75179829 589.06094816 -1064.74192510 530.77802545 2.00600227 35.000024154524 35.000024154524 70.000048309049 -35.080959659800 -3.124337030377 -38.205296690177 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 -530.5656 -530.4263 -530.2045 -530.0203 -529.8726 -529.5818 -529.5078 -30.7470 -30.3624 -30.2714 -30.0292 -29.7343 -29.5819 -29.2400 -16.7274 -16.4971 -15.9807 -15.9652 -15.9249 -15.5078 -15.1850 -13.4221 -12.9545 -12.7528 -11.9477 -11.8610 -11.5958 -10.9975 -10.4672 -10.2399 -9.9931 -9.9362 -9.7887 -9.4646 -9.2697 2.5553 3.6979 3.8750 4.3962 5.0126 5.3918 6.4455 7.3404 7.4876 8.4241 8.8000 9.4129 9.5305 10.4864 22.1940 22.5773 22.8396 23.1393 23.7066 24.0382 24.3184 24.9267 25.3555 25.5825 25.9152 26.6030 26.8186 27.0266 27.2498 27.9016 28.1190 28.8306 29.2011 29.5285 29.9238 30.8832 31.4721 32.2157 32.2612 32.9816 33.0417 33.3791 33.9618 34.4344 34.7846 35.0886 36.4819 37.5803 38.3359 46.7997 47.6131 47.7218 48.1724 48.3114 48.3954 48.5487 48.5733 48.6641 48.7453 48.7805 48.9520 49.0694 49.1389 49.1869 49.3054 49.3960 49.4300 50.0285 50.0923 51.6460 52.1025 52.6189 53.1806 54.0103 54.2287 54.7179 55.4063 66.6146 67.0032 68.7284 69.3914 69.5708 69.8387 69.9059 73.4629 73.6005 74.1990 75.0198 75.3077 76.2631 78.0519 688.1412 688.7046 689.1113 693.7751 694.5601 695.0002 696.4517 -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 -0.875168 0.424239 0.455006 0.430335 -0.884809 0.469997 -0.898978 0.444996 0.419442 0.446183 -0.863347 0.449601 -0.871911 0.422949 0.441063 -0.887267 0.451038 0.418873 -0.896185 0.475067 0.428873 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 8.8752 0.5758 0.5450 0.5697 8.8848 0.5300 8.8990 0.5550 0.5806 0.5538 8.8633 0.5504 8.8719 0.5771 0.5589 8.8873 0.5490 0.5811 8.8962 0.5249 0.5711 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 -0.8752 0.4242 0.4550 0.4303 -0.8848 0.4700 -0.8990 0.4450 0.4194 0.4462 -0.8633 0.4496 -0.8719 0.4229 0.4411 -0.8873 0.4510 0.4189 -0.8962 0.4751 0.4289 1.6512 0.8017 0.8115 0.8053 1.6508 0.8057 1.6572 0.8186 0.8046 0.8231 1.6760 0.8159 1.6559 0.8157 0.8261 1.6331 0.8214 0.8060 1.6606 0.8006 0.7980 1.6512 0.8017 0.8115 0.8053 1.6508 0.8057 1.6572 0.8186 0.8046 0.8231 1.6760 0.8159 1.6559 0.8157 0.8261 1.6331 0.8214 0.8060 1.6606 0.8006 0.7980 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8001 0.6794 0.1210 0.1263 0.7832 0.6051 0.8031 0.2079 0.2007 0.7161 0.6919 0.1038 0.1347 0.7036 0.1546 0.1125 0.7827 0.7050 0.6649 0.8046 0.5896 0.7946 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007194448 -533.914326224316 0.41180 -0.05166 0.36014 1.60564 -0.06267 1.54297 -0.05032 0.06641 0.01609 1.58452 4.02753 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:.6123,1.5151,-1.7842;.3829,2.1648,-2.4496;.2918,1.8582,-.9282;2.4014,.5932,-.2807;-1.9748,.6701,1.6767;-1.85,-.2273,1.2468;-1.5801,-1.5718,.4298;-.7113,-1.9353,.6706;-2.8645,.9454,1.4498;-1.4503,-1.3643,-.5166;2.2276,.3319,.6281;1.5032,.9225,.8972;-.5172,-1.0464,-2.0845;.2098,-1.6262,-1.8398;-.1434,-.1489,-2.0418;1.17,-2.1549,.3912;1.5893,-1.2783,.5304;1.7185,-2.7912,.8512;-.0004,2.0736,.8147;-.7985,1.5722,1.1639;.0777,2.877,1.3313; 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 389.7717142223 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 2.792e-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 0.010 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:.6123,1.5151,-1.7842;.3829,2.1648,-2.4496;.2918,1.8582,-.9282;2.4014,.5932,-.2807;-1.9748,.6701,1.6767;-1.85,-.2273,1.2468;-1.5801,-1.5718,.4298;-.7113,-1.9353,.6706;-2.8645,.9454,1.4498;-1.4503,-1.3643,-.5166;2.2276,.3319,.6281;1.5032,.9225,.8972;-.5172,-1.0464,-2.0845;.2098,-1.6262,-1.8398;-.1434,-.1489,-2.0418;1.17,-2.1549,.3912;1.5893,-1.2783,.5304;1.7185,-2.7912,.8512;-.0004,2.0736,.8147;-.7985,1.5722,1.1639;.0777,2.877,1.3313; -533.96391657 389.77171422 -923.73563080 -1512.84133664 589.10570585 -1064.74471676 530.78080019 2.00599705 35.000017259292 35.000017259292 70.000034518583 -35.081397153182 -3.124404230687 -38.205801383869 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 -530.5676 -530.4262 -530.1983 -530.0153 -529.8737 -529.5908 -529.4970 -30.7462 -30.3584 -30.2670 -30.0283 -29.7373 -29.5941 -29.2370 -16.7276 -16.4918 -15.9772 -15.9600 -15.9256 -15.5231 -15.1827 -13.4225 -12.9543 -12.7566 -11.9463 -11.8575 -11.6007 -10.9960 -10.4677 -10.2401 -9.9887 -9.9327 -9.7901 -9.4664 -9.2685 2.5562 3.6975 3.8753 4.3971 5.0226 5.3742 6.4595 7.3510 7.4889 8.4400 8.7998 9.4196 9.5340 10.4884 22.1930 22.5785 22.8409 23.1461 23.7050 24.0173 24.3191 24.9233 25.3561 25.5915 25.9210 26.6031 26.8186 27.0246 27.2464 27.8961 28.1186 28.8704 29.2038 29.5239 29.9451 30.8922 31.4927 32.1989 32.2608 32.9785 33.0386 33.3980 33.9469 34.4417 34.7835 35.1017 36.4797 37.5645 38.3528 46.8083 47.6103 47.7288 48.1736 48.3098 48.3980 48.5504 48.5752 48.6711 48.7488 48.7835 48.9482 49.0668 49.1407 49.1784 49.3018 49.3801 49.4367 50.0179 50.0862 51.6557 52.0978 52.6054 53.1740 54.0145 54.2258 54.7287 55.4065 66.6155 67.0552 68.7465 69.4117 69.5765 69.8328 69.9058 73.4673 73.6042 74.2202 75.0242 75.3232 76.2595 78.0282 688.1524 688.7049 689.1130 693.7772 694.5634 695.0105 696.4598 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 -0.875138 0.424155 0.455252 0.430466 -0.884898 0.470045 -0.899868 0.445388 0.419384 0.445989 -0.863572 0.449392 -0.871726 0.422839 0.441147 -0.886837 0.451119 0.419029 -0.896157 0.474997 0.428994 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 8.8751 0.5758 0.5447 0.5695 8.8849 0.5300 8.8999 0.5546 0.5806 0.5540 8.8636 0.5506 8.8717 0.5772 0.5589 8.8868 0.5489 0.5810 8.8962 0.5250 0.5710 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 -0.8751 0.4242 0.4553 0.4305 -0.8849 0.4700 -0.8999 0.4454 0.4194 0.4460 -0.8636 0.4494 -0.8717 0.4228 0.4411 -0.8868 0.4511 0.4190 -0.8962 0.4750 0.4290 1.6516 0.8018 0.8112 0.8055 1.6507 0.8056 1.6563 0.8189 0.8046 0.8230 1.6758 0.8160 1.6554 0.8150 0.8261 1.6339 0.8214 0.8058 1.6608 0.8007 0.7979 1.6516 0.8018 0.8112 0.8055 1.6507 0.8056 1.6563 0.8189 0.8046 0.8230 1.6758 0.8160 1.6554 0.8150 0.8261 1.6339 0.8214 0.8058 1.6608 0.8007 0.7979 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8002 0.6789 0.1211 0.1265 0.7827 0.6049 0.8031 0.2079 0.2007 0.7136 0.6932 0.1065 0.1334 0.7038 0.1545 0.1124 0.7840 0.7049 0.6649 0.8045 0.5897 0.7945 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007195379 -533.914335448291 0.40131 -0.04606 0.35525 1.60382 -0.06318 1.54064 -0.04913 0.06517 0.01604 1.58115 4.01896 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:.6131,1.5152,-1.7848;.392,2.1698,-2.4485;.2939,1.8591,-.9286;2.3975,.5913,-.284;-1.9711,.6659,1.6792;-1.8452,-.2311,1.2484;-1.5748,-1.5741,.4296;-.7023,-1.9326,.6664;-2.8624,.9387,1.4556;-1.4496,-1.3626,-.5159;2.2263,.3321,.6259;1.5013,.9225,.8943;-.5235,-1.0417,-2.0909;.2046,-1.6241,-1.8576;-.1483,-.1452,-2.045;1.1698,-2.1577,.3987;1.5879,-1.28,.5342;1.71,-2.7891,.8751;-.0025,2.0745,.8117;-.7979,1.5707,1.1637;.0752,2.8778,1.3288; 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 389.7177823361 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 2.790e-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 0.009 sec Total time needed 0.015 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:.6131,1.5152,-1.7848;.392,2.1698,-2.4485;.2939,1.8591,-.9286;2.3975,.5913,-.284;-1.9711,.6659,1.6792;-1.8452,-.2311,1.2484;-1.5748,-1.5741,.4296;-.7023,-1.9326,.6664;-2.8624,.9387,1.4556;-1.4496,-1.3626,-.5159;2.2263,.3321,.6259;1.5013,.9225,.8943;-.5235,-1.0417,-2.0909;.2046,-1.6241,-1.8576;-.1483,-.1452,-2.045;1.1698,-2.1577,.3987;1.5879,-1.28,.5342;1.71,-2.7891,.8751;-.0025,2.0745,.8117;-.7979,1.5707,1.1637;.0752,2.8778,1.3288; -533.96387203 389.71778234 -923.68165436 -1512.72909703 589.04744267 -1064.74516236 530.78129033 2.00599603 35.000013734648 35.000013734648 70.000027469297 -35.081520158478 -3.124404888411 -38.205925046889 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 -530.5717 -530.4336 -530.1971 -530.0143 -529.8744 -529.5911 -529.4892 -30.7491 -30.3605 -30.2668 -30.0284 -29.7391 -29.6005 -29.2354 -16.7291 -16.4945 -15.9750 -15.9570 -15.9252 -15.5320 -15.1818 -13.4258 -12.9538 -12.7628 -11.9469 -11.8579 -11.6005 -10.9987 -10.4705 -10.2456 -9.9885 -9.9313 -9.7893 -9.4637 -9.2713 2.5532 3.6949 3.8742 4.3971 5.0240 5.3525 6.4648 7.3557 7.4893 8.4533 8.7972 9.4212 9.5398 10.4889 22.1942 22.5751 22.8348 23.1524 23.7053 23.9952 24.3164 24.9185 25.3566 25.5949 25.9236 26.6026 26.8225 27.0200 27.2399 27.8921 28.1213 28.8958 29.2034 29.5231 29.9487 30.8916 31.4946 32.1810 32.2515 32.9731 33.0392 33.4080 33.9353 34.4395 34.7856 35.0994 36.4763 37.5426 38.3853 46.8157 47.5974 47.7374 48.1755 48.3067 48.3993 48.5472 48.5740 48.6740 48.7488 48.7838 48.9442 49.0658 49.1368 49.1731 49.2974 49.3677 49.4386 49.9986 50.0813 51.6582 52.1004 52.5897 53.1716 54.0160 54.2313 54.7393 55.4089 66.6128 67.1021 68.7723 69.4242 69.5860 69.8284 69.8916 73.4711 73.6031 74.2587 75.0225 75.3189 76.2600 78.0224 688.1579 688.7121 689.1115 693.7794 694.5633 695.0326 696.4703 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 -0.875448 0.424224 0.455458 0.430425 -0.885072 0.469925 -0.900261 0.445515 0.419438 0.445688 -0.863500 0.449106 -0.870968 0.422555 0.441302 -0.886412 0.450994 0.419130 -0.896207 0.475058 0.429051 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 8.8754 0.5758 0.5445 0.5696 8.8851 0.5301 8.9003 0.5545 0.5806 0.5543 8.8635 0.5509 8.8710 0.5774 0.5587 8.8864 0.5490 0.5809 8.8962 0.5249 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 -0.8754 0.4242 0.4555 0.4304 -0.8851 0.4699 -0.9003 0.4455 0.4194 0.4457 -0.8635 0.4491 -0.8710 0.4226 0.4413 -0.8864 0.4510 0.4191 -0.8962 0.4751 0.4291 1.6515 0.8018 0.8111 0.8056 1.6505 0.8058 1.6559 0.8193 0.8046 0.8232 1.6758 0.8163 1.6557 0.8145 0.8259 1.6343 0.8215 0.8057 1.6608 0.8007 0.7979 1.6515 0.8018 0.8111 0.8056 1.6505 0.8058 1.6559 0.8193 0.8046 0.8232 1.6758 0.8163 1.6557 0.8145 0.8259 1.6343 0.8215 0.8057 1.6608 0.8007 0.7979 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8002 0.6785 0.1210 0.1267 0.7826 0.6046 0.8031 0.2080 0.2012 0.7117 0.6941 0.1088 0.1326 0.7041 0.1544 0.1123 0.7856 0.7048 0.6652 0.8044 0.5896 0.7944 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007193333 -533.914340287354 0.40121 -0.04429 0.35692 1.61224 -0.06590 1.54634 -0.04313 0.06201 0.01888 1.58711 4.03410 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:.6131,1.5152,-1.7848;.392,2.1698,-2.4485;.2939,1.8591,-.9286;2.3975,.5913,-.284;-1.9711,.6659,1.6792;-1.8452,-.2311,1.2484;-1.5748,-1.5741,.4296;-.7023,-1.9326,.6664;-2.8624,.9387,1.4556;-1.4496,-1.3626,-.5159;2.2263,.3321,.6259;1.5013,.9225,.8943;-.5235,-1.0417,-2.0909;.2046,-1.6241,-1.8576;-.1483,-.1452,-2.045;1.1698,-2.1577,.3987;1.5879,-1.28,.5342;1.71,-2.7891,.8751;-.0025,2.0745,.8117;-.7979,1.5707,1.1637;.0752,2.8778,1.3288; 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 389.7177823361 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 2.790e-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 0.011 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:.6131,1.5152,-1.7848;.392,2.1698,-2.4485;.2939,1.8591,-.9286;2.3975,.5913,-.284;-1.9711,.6659,1.6792;-1.8452,-.2311,1.2484;-1.5748,-1.5741,.4296;-.7023,-1.9326,.6664;-2.8624,.9387,1.4556;-1.4496,-1.3626,-.5159;2.2263,.3321,.6259;1.5013,.9225,.8943;-.5235,-1.0417,-2.0909;.2046,-1.6241,-1.8576;-.1483,-.1452,-2.045;1.1698,-2.1577,.3987;1.5879,-1.28,.5342;1.71,-2.7891,.8751;-.0025,2.0745,.8117;-.7979,1.5707,1.1637;.0752,2.8778,1.3288; 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