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:-.4423,.491,-1.9157;.088,-.1904,-2.3798;.2119,.9544,-1.3687;1.4877,-.7953,.2106;-1.8754,.4387,2.2247;-1.8577,-.046,1.3672;-1.66,-.9107,-.0888;-1.2637,-.345,-.8168;-1.7775,-.2318,2.9035;-2.4637,-1.2914,-.447;1.2729,-1.7314,.0622;.3191,-1.7715,.2018;1.2003,-1.578,-2.6723;1.355,-1.7609,-1.7206;.8123,-2.3762,-3.0321;1.4761,1.1372,.1151;1.0331,1.5552,.8966;2.3373,1.5499,.0333;.1578,2.1612,2.1653;-.2376,3.0188,1.996;-.6036,1.5382,2.2605; 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 385.6634139909 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 3.068e-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 0.013 sec Total time needed 0.018 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:-.4423,.491,-1.9157;.088,-.1904,-2.3798;.2119,.9544,-1.3687;1.4877,-.7953,.2106;-1.8754,.4387,2.2247;-1.8577,-.046,1.3672;-1.66,-.9107,-.0888;-1.2637,-.345,-.8168;-1.7775,-.2318,2.9035;-2.4637,-1.2914,-.447;1.2729,-1.7314,.0622;.3191,-1.7715,.2018;1.2003,-1.578,-2.6723;1.355,-1.7609,-1.7206;.8123,-2.3762,-3.0321;1.4761,1.1372,.1151;1.0331,1.5552,.8966;2.3373,1.5499,.0333;.1578,2.1612,2.1653;-.2376,3.0188,1.996;-.6036,1.5382,2.2605; -533.96617711 385.66341399 -919.62959110 -1504.51216167 584.88257058 -1064.73860646 530.77242935 2.00601717 34.999993282788 34.999993282788 69.999986565575 -35.078758650633 -3.125083053075 -38.203841703707 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 -530.3943 -530.3208 -530.1988 -530.1621 -529.8412 -529.8384 -529.7698 -30.6418 -30.3982 -30.2629 -29.9831 -29.8176 -29.7190 -29.4491 -16.4551 -16.3426 -16.1807 -16.0721 -15.8774 -15.6703 -15.4741 -13.3536 -13.2954 -12.2659 -12.1668 -11.9215 -11.7117 -11.1431 -10.2924 -10.2126 -10.0802 -9.9558 -9.8629 -9.5934 -9.4918 2.6414 3.7382 3.8175 4.3161 4.6643 5.6798 6.2314 7.6666 7.7624 8.3910 8.9328 9.1562 9.7988 10.0555 22.0111 22.3509 22.8669 23.7451 23.8695 24.1301 24.7478 25.1472 25.4704 25.5234 25.6955 26.2089 26.6951 26.9819 27.4457 27.8502 28.0609 28.5522 29.3007 29.4439 29.9350 30.9857 31.5008 31.9286 32.1425 32.6275 33.0411 33.5283 33.6911 34.2986 34.5638 35.6797 36.8940 36.9592 38.3762 46.6705 47.5185 48.0241 48.0990 48.2998 48.4302 48.5605 48.6051 48.6391 48.6552 48.7654 48.8615 48.8968 49.0545 49.1107 49.3861 49.4234 49.5096 49.6505 50.3667 51.0124 52.3736 52.7419 53.3536 53.6414 54.1901 54.5170 55.0359 66.7775 68.1855 68.7189 69.0500 69.1145 69.8166 70.1204 73.6431 74.1889 74.3138 74.7482 75.4872 76.4488 76.7481 687.3426 688.1202 691.6128 692.8409 694.7206 695.4079 696.5774 -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 -0.893064 0.448142 0.443204 0.442385 -0.873801 0.460724 -0.894215 0.461886 0.420603 0.425792 -0.872625 0.426698 -0.865897 0.444953 0.413329 -0.887225 0.464612 0.426725 -0.874895 0.420564 0.462104 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 8.8931 0.5519 0.5568 0.5576 8.8738 0.5393 8.8942 0.5381 0.5794 0.5742 8.8726 0.5733 8.8659 0.5550 0.5867 8.8872 0.5354 0.5733 8.8749 0.5794 0.5379 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 -0.8931 0.4481 0.4432 0.4424 -0.8738 0.4607 -0.8942 0.4619 0.4206 0.4258 -0.8726 0.4267 -0.8659 0.4450 0.4133 -0.8872 0.4646 0.4267 -0.8749 0.4206 0.4621 1.6667 0.8242 0.8174 0.8209 1.6581 0.8117 1.6524 0.8156 0.8030 0.8002 1.6660 0.8245 1.6546 0.8267 0.8096 1.6634 0.8104 0.7994 1.6591 0.8034 0.8110 1.6667 0.8242 0.8174 0.8209 1.6581 0.8117 1.6524 0.8156 0.8030 0.8002 1.6660 0.8245 1.6546 0.8267 0.8096 1.6634 0.8104 0.7994 1.6591 0.8034 0.8110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6820 0.7219 0.2137 0.1427 0.7162 0.1053 0.6565 0.8033 0.1668 0.1538 0.5977 0.7974 0.7580 0.1524 0.6733 0.8093 0.6293 0.7972 0.1787 0.8036 0.6449 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007197562 -533.915865790092 -0.68135 0.05971 -0.62164 -0.17302 0.10709 -0.06593 0.26958 0.04586 0.31544 0.70020 1.77977 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:-.4427,.4908,-1.9149;.0877,-.1894,-2.3801;.2119,.9545,-1.3684;1.4876,-.795,.211;-1.879,.4392,2.2268;-1.8566,-.0436,1.3691;-1.6597,-.9108,-.0868;-1.2636,-.3431,-.8133;-1.779,-.2316,2.9043;-2.4622,-1.2919,-.4472;1.2716,-1.7306,.0607;.318,-1.77,.201;1.2009,-1.5785,-2.6723;1.3548,-1.7613,-1.7207;.8159,-2.3779,-3.0332;1.4786,1.1356,.1156;1.0303,1.5596,.8911;2.3384,1.5507,.0328;.1574,2.1567,2.1643;-.2339,3.0159,1.997;-.6063,1.5367,2.2582; 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 385.6966479981 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 3.069e-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 0.011 sec Total time needed 0.016 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:-.4427,.4908,-1.9149;.0877,-.1894,-2.3801;.2119,.9545,-1.3684;1.4876,-.795,.211;-1.879,.4392,2.2268;-1.8566,-.0436,1.3691;-1.6597,-.9108,-.0868;-1.2636,-.3431,-.8133;-1.779,-.2316,2.9043;-2.4622,-1.2919,-.4472;1.2716,-1.7306,.0607;.318,-1.77,.201;1.2009,-1.5785,-2.6723;1.3548,-1.7613,-1.7207;.8159,-2.3779,-3.0332;1.4786,1.1356,.1156;1.0303,1.5596,.8911;2.3384,1.5507,.0328;.1574,2.1567,2.1643;-.2339,3.0159,1.997;-.6063,1.5367,2.2582; -533.96619596 385.69664800 -919.66284395 -1504.57632108 584.91347713 -1064.74375557 530.77755962 2.00600748 34.999992357195 34.999992357195 69.999984714390 -35.079401376672 -3.125144668309 -38.204546044981 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 -530.3955 -530.3192 -530.2032 -530.1683 -529.8335 -529.8317 -529.7744 -30.6476 -30.4016 -30.2674 -29.9799 -29.8247 -29.7181 -29.4486 -16.4586 -16.3438 -16.1877 -16.0857 -15.8736 -15.6681 -15.4723 -13.3558 -13.2968 -12.2662 -12.1694 -11.9174 -11.7132 -11.1452 -10.2938 -10.2088 -10.0855 -9.9661 -9.8608 -9.5911 -9.4879 2.6426 3.7390 3.8206 4.3185 4.6662 5.6884 6.2232 7.6748 7.7656 8.3941 8.9403 9.1574 9.7993 10.0537 22.0149 22.3529 22.8678 23.7412 23.8667 24.1294 24.7477 25.1530 25.4730 25.5201 25.6986 26.2135 26.7082 26.9878 27.4414 27.8499 28.0648 28.5551 29.2948 29.4480 29.9421 30.9895 31.4999 31.9415 32.1352 32.6156 33.0475 33.5251 33.6972 34.3086 34.5701 35.6718 36.8842 36.9637 38.3730 46.6778 47.5188 48.0229 48.0929 48.2949 48.4259 48.5538 48.6070 48.6348 48.6539 48.7646 48.8563 48.8936 49.0569 49.1122 49.3836 49.4232 49.5120 49.6521 50.3688 51.0100 52.3814 52.7461 53.3468 53.6495 54.1938 54.5182 55.0359 66.7911 68.1784 68.7184 69.0744 69.1400 69.8126 70.1194 73.6576 74.2069 74.3139 74.7648 75.4818 76.4610 76.7483 687.3460 688.1216 691.6156 692.8478 694.7271 695.4252 696.5691 -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 -0.892942 0.448276 0.442922 0.442640 -0.873679 0.460702 -0.894128 0.461843 0.420841 0.425899 -0.872925 0.426720 -0.866161 0.445070 0.413228 -0.887280 0.464400 0.426741 -0.874786 0.420517 0.462102 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 8.8929 0.5517 0.5571 0.5574 8.8737 0.5393 8.8941 0.5382 0.5792 0.5741 8.8729 0.5733 8.8662 0.5549 0.5868 8.8873 0.5356 0.5733 8.8748 0.5795 0.5379 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 -0.8929 0.4483 0.4429 0.4426 -0.8737 0.4607 -0.8941 0.4618 0.4208 0.4259 -0.8729 0.4267 -0.8662 0.4451 0.4132 -0.8873 0.4644 0.4267 -0.8748 0.4205 0.4621 1.6667 0.8241 0.8176 0.8207 1.6584 0.8118 1.6527 0.8156 0.8028 0.8002 1.6657 0.8246 1.6541 0.8266 0.8097 1.6631 0.8106 0.7994 1.6593 0.8034 0.8111 1.6667 0.8241 0.8176 0.8207 1.6584 0.8118 1.6527 0.8156 0.8028 0.8002 1.6657 0.8246 1.6541 0.8266 0.8097 1.6631 0.8106 0.7994 1.6593 0.8034 0.8111 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6822 0.7221 0.2134 0.1424 0.7160 0.1053 0.6568 0.8031 0.1672 0.1536 0.5980 0.7973 0.7577 0.1525 0.6731 0.8094 0.6291 0.7971 0.1791 0.8036 0.6446 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007198812 -533.915873619611 -0.67520 0.05646 -0.61875 -0.15909 0.10521 -0.05388 0.26208 0.05014 0.31222 0.69515 1.76693 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:-.4438,.4917,-1.9146;.085,-.1887,-2.3806;.2126,.9552,-1.37;1.4873,-.7925,.2094;-1.885,.4412,2.2306;-1.8591,-.0414,1.3739;-1.6595,-.9088,-.0833;-1.2632,-.3429,-.811;-1.7826,-.2286,2.9078;-2.4592,-1.2936,-.4458;1.2704,-1.7279,.0588;.3168,-1.7669,.1991;1.2023,-1.579,-2.6727;1.3541,-1.7609,-1.7209;.8232,-2.3807,-3.0351;1.4798,1.1388,.1112;1.0338,1.5519,.8941;2.3406,1.5521,.0324;.1563,2.1508,2.1603;-.2303,3.012,1.9958;-.6094,1.534,2.2557; 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 385.7272400450 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 3.067e-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:-.4438,.4917,-1.9146;.085,-.1887,-2.3806;.2126,.9552,-1.37;1.4873,-.7925,.2094;-1.885,.4412,2.2306;-1.8591,-.0414,1.3739;-1.6595,-.9088,-.0833;-1.2632,-.3429,-.811;-1.7826,-.2286,2.9078;-2.4592,-1.2936,-.4458;1.2704,-1.7279,.0588;.3168,-1.7669,.1991;1.2023,-1.579,-2.6727;1.3541,-1.7609,-1.7209;.8232,-2.3807,-3.0351;1.4798,1.1388,.1112;1.0338,1.5519,.8941;2.3406,1.5521,.0324;.1563,2.1508,2.1603;-.2303,3.012,1.9958;-.6094,1.534,2.2557; -533.96621565 385.72724005 -919.69345569 -1504.63437662 584.94092093 -1064.74800898 530.78179333 2.00599949 34.999989476734 34.999989476734 69.999978953469 -35.080082345907 -3.125213501101 -38.205295847009 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 -530.3968 -530.3149 -530.2055 -530.1656 -529.8323 -529.8235 -529.7725 -30.6530 -30.4030 -30.2723 -29.9778 -29.8287 -29.7181 -29.4468 -16.4621 -16.3447 -16.1980 -16.0966 -15.8696 -15.6676 -15.4700 -13.3558 -13.3011 -12.2663 -12.1631 -11.9186 -11.7124 -11.1438 -10.2958 -10.2119 -10.0857 -9.9675 -9.8575 -9.5900 -9.4853 2.6452 3.7422 3.8230 4.3209 4.6707 5.6907 6.2278 7.6748 7.7704 8.4040 8.9458 9.1597 9.8117 10.0550 22.0160 22.3607 22.8701 23.7391 23.8705 24.1340 24.7448 25.1590 25.4774 25.5139 25.6992 26.2212 26.7123 26.9921 27.4327 27.8519 28.0609 28.5556 29.3036 29.4586 29.9508 30.9913 31.4981 31.9470 32.1398 32.6240 33.0580 33.5282 33.6946 34.3153 34.5791 35.6807 36.8714 36.9606 38.3676 46.6821 47.5108 48.0209 48.0870 48.2938 48.4239 48.5489 48.6065 48.6436 48.6542 48.7647 48.8504 48.8981 49.0586 49.1147 49.3832 49.4209 49.5163 49.6547 50.3738 51.0175 52.3936 52.7563 53.3465 53.6499 54.2037 54.5217 55.0430 66.7951 68.1720 68.7287 69.0969 69.1618 69.8233 70.1333 73.6534 74.2364 74.3068 74.7902 75.5117 76.4762 76.7550 687.3520 688.1313 691.6168 692.8645 694.7330 695.4349 696.5663 -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 -0.892838 0.448137 0.443287 0.442358 -0.873245 0.460776 -0.894088 0.461794 0.420914 0.425916 -0.872983 0.426707 -0.866471 0.445073 0.413055 -0.887539 0.464790 0.426761 -0.875393 0.420872 0.462117 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 8.8928 0.5519 0.5567 0.5576 8.8732 0.5392 8.8941 0.5382 0.5791 0.5741 8.8730 0.5733 8.8665 0.5549 0.5869 8.8875 0.5352 0.5732 8.8754 0.5791 0.5379 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 -0.8928 0.4481 0.4433 0.4424 -0.8732 0.4608 -0.8941 0.4618 0.4209 0.4259 -0.8730 0.4267 -0.8665 0.4451 0.4131 -0.8875 0.4648 0.4268 -0.8754 0.4209 0.4621 1.6670 0.8241 0.8173 0.8210 1.6592 0.8117 1.6528 0.8157 0.8028 0.8001 1.6656 0.8247 1.6534 0.8266 0.8099 1.6630 0.8101 0.7994 1.6584 0.8031 0.8111 1.6670 0.8241 0.8173 0.8210 1.6592 0.8117 1.6528 0.8157 0.8028 0.8001 1.6656 0.8247 1.6534 0.8266 0.8099 1.6630 0.8101 0.7994 1.6584 0.8031 0.8111 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6829 0.7218 0.2132 0.1417 0.7160 0.1056 0.6572 0.8031 0.1676 0.1530 0.5983 0.7974 0.7574 0.1526 0.6730 0.8096 0.6288 0.7971 0.1789 0.8033 0.6442 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007199529 -533.915882737627 -0.65881 0.05014 -0.60866 -0.17018 0.11053 -0.05965 0.26972 0.05315 0.32286 0.69157 1.75784 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:-.4441,.493,-1.9144;.0823,-.1885,-2.3812;.2145,.9554,-1.3714;1.4888,-.7919,.2045;-1.8896,.4433,2.2333;-1.8672,-.0424,1.3784;-1.6578,-.907,-.0809;-1.263,-.3417,-.8095;-1.7881,-.2247,2.9129;-2.4557,-1.2953,-.4439;1.2693,-1.7275,.0589;.3153,-1.7632,.1975;1.2035,-1.5792,-2.6734;1.3545,-1.7596,-1.721;.8298,-2.383,-3.0365;1.482,1.1381,.1097;1.0338,1.5523,.8909;2.3424,1.5525,.031;.1568,2.1456,2.1577;-.2273,3.0089,1.9964;-.6103,1.5308,2.256; 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 385.7161064686 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 3.070e-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:-.4441,.493,-1.9144;.0823,-.1885,-2.3812;.2145,.9554,-1.3714;1.4888,-.7919,.2045;-1.8896,.4433,2.2333;-1.8672,-.0424,1.3784;-1.6578,-.907,-.0809;-1.263,-.3417,-.8095;-1.7881,-.2247,2.9129;-2.4557,-1.2953,-.4439;1.2693,-1.7275,.0589;.3153,-1.7632,.1975;1.2035,-1.5792,-2.6734;1.3545,-1.7596,-1.721;.8298,-2.383,-3.0365;1.482,1.1381,.1097;1.0338,1.5523,.8909;2.3424,1.5525,.031;.1568,2.1456,2.1577;-.2273,3.0089,1.9964;-.6103,1.5308,2.256; -533.96624533 385.71610647 -919.68235179 -1504.61672292 584.93437113 -1064.74588892 530.77964359 2.00600362 34.999987311602 34.999987311602 69.999974623203 -35.079827212561 -3.125197511285 -38.205024723847 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 -530.3998 -530.3080 -530.2098 -530.1660 -529.8236 -529.8177 -529.7752 -30.6526 -30.4017 -30.2701 -29.9725 -29.8250 -29.7143 -29.4452 -16.4583 -16.3417 -16.2006 -16.1003 -15.8675 -15.6633 -15.4658 -13.3539 -13.2996 -12.2631 -12.1625 -11.9125 -11.7100 -11.1405 -10.2961 -10.2066 -10.0879 -9.9671 -9.8537 -9.5875 -9.4831 2.6483 3.7431 3.8205 4.3214 4.6677 5.7033 6.2263 7.6858 7.7668 8.4026 8.9508 9.1518 9.8187 10.0526 22.0049 22.3678 22.8729 23.7402 23.8791 24.1411 24.7443 25.1600 25.4848 25.5148 25.6970 26.2274 26.7161 26.9942 27.4239 27.8445 28.0595 28.5560 29.3060 29.4613 29.9551 30.9899 31.4941 31.9348 32.1411 32.6185 33.0521 33.5343 33.6980 34.3137 34.5889 35.6942 36.8655 36.9805 38.3694 46.6858 47.5111 48.0150 48.0867 48.2937 48.4254 48.5478 48.6107 48.6483 48.6594 48.7637 48.8526 48.9031 49.0623 49.1175 49.3887 49.4294 49.5200 49.6608 50.3831 51.0209 52.3986 52.7564 53.3556 53.6602 54.1946 54.5225 55.0531 66.8173 68.1576 68.7234 69.0966 69.1587 69.8129 70.1344 73.6826 74.2220 74.2846 74.7594 75.4957 76.4924 76.7867 687.3538 688.1273 691.6255 692.8699 694.7219 695.4431 696.5590 -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 -0.892677 0.448023 0.443310 0.442445 -0.872951 0.460823 -0.893814 0.461845 0.420925 0.425801 -0.873263 0.426732 -0.866733 0.444808 0.413055 -0.887615 0.465005 0.426658 -0.875520 0.420871 0.462271 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 8.8927 0.5520 0.5567 0.5576 8.8730 0.5392 8.8938 0.5382 0.5791 0.5742 8.8733 0.5733 8.8667 0.5552 0.5869 8.8876 0.5350 0.5733 8.8755 0.5791 0.5377 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 -0.8927 0.4480 0.4433 0.4424 -0.8730 0.4608 -0.8938 0.4618 0.4209 0.4258 -0.8733 0.4267 -0.8667 0.4448 0.4131 -0.8876 0.4650 0.4267 -0.8755 0.4209 0.4623 1.6671 0.8242 0.8173 0.8210 1.6596 0.8116 1.6533 0.8156 0.8027 0.8002 1.6655 0.8249 1.6528 0.8269 0.8099 1.6629 0.8098 0.7995 1.6582 0.8031 0.8110 1.6671 0.8242 0.8173 0.8210 1.6596 0.8116 1.6533 0.8156 0.8027 0.8002 1.6655 0.8249 1.6528 0.8269 0.8099 1.6629 0.8098 0.7995 1.6582 0.8031 0.8110 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6834 0.7217 0.2129 0.1412 0.7158 0.1057 0.6576 0.8031 0.1678 0.1526 0.5985 0.7975 0.7570 0.1530 0.6730 0.8096 0.6284 0.7971 0.1790 0.8033 0.6439 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007198011 -533.915890734650 -0.65817 0.04628 -0.61189 -0.16938 0.11270 -0.05668 0.26823 0.05732 0.32555 0.69542 1.76760 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:-.445,.4929,-1.9144;.0809,-.1878,-2.3827;.2142,.9559,-1.3728;1.4903,-.791,.204;-1.8953,.4457,2.237;-1.8728,-.0399,1.3816;-1.6569,-.9064,-.0781;-1.2635,-.3374,-.8045;-1.7947,-.2225,2.9172;-2.4523,-1.2978,-.4433;1.2697,-1.726,.057;.3158,-1.7608,.1979;1.2043,-1.5792,-2.6743;1.355,-1.7604,-1.7218;.8364,-2.3846,-3.0393;1.4838,1.1374,.1067;1.0339,1.5505,.8877;2.344,1.5527,.0294;.1577,2.1407,2.156;-.2241,3.0058,1.997;-.6114,1.5279,2.2548; 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 385.6646066055 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 3.080e-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 0.011 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:-.445,.4929,-1.9144;.0809,-.1878,-2.3827;.2142,.9559,-1.3728;1.4903,-.791,.204;-1.8953,.4457,2.237;-1.8728,-.0399,1.3816;-1.6569,-.9064,-.0781;-1.2635,-.3374,-.8045;-1.7947,-.2225,2.9172;-2.4523,-1.2978,-.4433;1.2697,-1.726,.057;.3158,-1.7608,.1979;1.2043,-1.5792,-2.6743;1.355,-1.7604,-1.7218;.8364,-2.3846,-3.0393;1.4838,1.1374,.1067;1.0339,1.5505,.8877;2.344,1.5527,.0294;.1577,2.1407,2.156;-.2241,3.0058,1.997;-.6114,1.5279,2.2548; -533.96625779 385.66460661 -919.63086440 -1504.52078044 584.88991604 -1064.74146356 530.77520577 2.00601206 34.999990183465 34.999990183465 69.999980366930 -35.079270137856 -3.125141995962 -38.204412133818 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 -530.4015 -530.3070 -530.2165 -530.1696 -529.8175 -529.8071 -529.7733 -30.6502 -30.3998 -30.2669 -29.9657 -29.8224 -29.7093 -29.4404 -16.4581 -16.3407 -16.1989 -16.0999 -15.8600 -15.6577 -15.4599 -13.3522 -13.2986 -12.2614 -12.1599 -11.9096 -11.7065 -11.1365 -10.2973 -10.2046 -10.0888 -9.9701 -9.8481 -9.5821 -9.4758 2.6486 3.7426 3.8186 4.3240 4.6626 5.7090 6.2252 7.6907 7.7582 8.4035 8.9513 9.1468 9.8164 10.0403 22.0065 22.3721 22.8723 23.7356 23.8835 24.1409 24.7366 25.1647 25.4862 25.5176 25.6995 26.2295 26.7179 26.9980 27.4162 27.8409 28.0640 28.5557 29.3077 29.4691 29.9662 30.9894 31.4931 31.9382 32.1275 32.6116 33.0496 33.5255 33.6978 34.3209 34.5915 35.6869 36.8488 36.9803 38.3630 46.6871 47.5064 48.0126 48.0869 48.2939 48.4244 48.5463 48.6135 48.6485 48.6623 48.7645 48.8504 48.9088 49.0685 49.1241 49.3887 49.4297 49.5244 49.6633 50.3874 51.0270 52.4078 52.7585 53.3501 53.6666 54.1902 54.5258 55.0503 66.8219 68.1488 68.6944 69.0906 69.1686 69.7895 70.1239 73.6849 74.2222 74.2825 74.7335 75.4701 76.4668 76.7582 687.3551 688.1131 691.6252 692.8647 694.7070 695.4435 696.5432 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 -0.892720 0.448150 0.443295 0.442514 -0.872623 0.460676 -0.893633 0.461910 0.421013 0.425833 -0.873502 0.426754 -0.867058 0.444907 0.412963 -0.887606 0.464952 0.426668 -0.875498 0.420851 0.462153 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 8.8927 0.5519 0.5567 0.5575 8.8726 0.5393 8.8936 0.5381 0.5790 0.5742 8.8735 0.5732 8.8671 0.5551 0.5870 8.8876 0.5350 0.5733 8.8755 0.5791 0.5378 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 -0.8927 0.4481 0.4433 0.4425 -0.8726 0.4607 -0.8936 0.4619 0.4210 0.4258 -0.8735 0.4268 -0.8671 0.4449 0.4130 -0.8876 0.4650 0.4267 -0.8755 0.4209 0.4622 1.6670 0.8241 0.8173 0.8209 1.6601 0.8116 1.6537 0.8156 0.8027 0.8002 1.6652 0.8249 1.6522 0.8268 0.8100 1.6630 0.8098 0.7995 1.6582 0.8031 0.8112 1.6670 0.8241 0.8173 0.8209 1.6601 0.8116 1.6537 0.8156 0.8027 0.8002 1.6652 0.8249 1.6522 0.8268 0.8100 1.6630 0.8098 0.7995 1.6582 0.8031 0.8112 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6838 0.7218 0.2125 0.1407 0.7156 0.1059 0.6579 0.8030 0.1681 0.1524 0.5988 0.7975 0.7569 0.1529 0.6729 0.8096 0.6283 0.7971 0.1791 0.8033 0.6438 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007195819 -533.915894279928 -0.65333 0.04347 -0.60986 -0.16635 0.11276 -0.05358 0.27063 0.05915 0.32977 0.69537 1.76750 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:-.445,.4929,-1.9144;.0809,-.1878,-2.3827;.2142,.9559,-1.3728;1.4903,-.791,.204;-1.8953,.4457,2.237;-1.8728,-.0399,1.3816;-1.6569,-.9064,-.0781;-1.2635,-.3374,-.8045;-1.7947,-.2225,2.9172;-2.4523,-1.2978,-.4433;1.2697,-1.726,.057;.3158,-1.7608,.1979;1.2043,-1.5792,-2.6743;1.355,-1.7604,-1.7218;.8364,-2.3846,-3.0393;1.4838,1.1374,.1067;1.0339,1.5505,.8877;2.344,1.5527,.0294;.1577,2.1407,2.156;-.2241,3.0058,1.997;-.6114,1.5279,2.2548; 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 385.6646066055 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 3.080e-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:-.445,.4929,-1.9144;.0809,-.1878,-2.3827;.2142,.9559,-1.3728;1.4903,-.791,.204;-1.8953,.4457,2.237;-1.8728,-.0399,1.3816;-1.6569,-.9064,-.0781;-1.2635,-.3374,-.8045;-1.7947,-.2225,2.9172;-2.4523,-1.2978,-.4433;1.2697,-1.726,.057;.3158,-1.7608,.1979;1.2043,-1.5792,-2.6743;1.355,-1.7604,-1.7218;.8364,-2.3846,-3.0393;1.4838,1.1374,.1067;1.0339,1.5505,.8877;2.344,1.5527,.0294;.1577,2.1407,2.156;-.2241,3.0058,1.997;-.6114,1.5279,2.2548; -533.96626755 385.66460661 -919.63087416 -1504.52139066 584.89051650 -1064.74209554 530.77582798 2.00601090 34.999990183221 34.999990183221 69.999980366441 -35.079288072090 -3.125142673113 -38.204430745203 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 -530.4014 -530.3079 -530.2204 -530.1723 -529.8161 -529.8077 -529.7726 -30.6508 -30.4002 -30.2676 -29.9659 -29.8232 -29.7092 -29.4403 -16.4584 -16.3409 -16.1997 -16.1006 -15.8601 -15.6575 -15.4598 -13.3523 -13.2993 -12.2617 -12.1604 -11.9094 -11.7070 -11.1368 -10.2974 -10.2050 -10.0900 -9.9711 -9.8482 -9.5819 -9.4758 2.6485 3.7424 3.8183 4.3239 4.6623 5.7090 6.2252 7.6906 7.7579 8.4034 8.9511 9.1466 9.8162 10.0400 22.0064 22.3720 22.8719 23.7354 23.8834 24.1408 24.7363 25.1646 25.4862 25.5170 25.6993 26.2293 26.7175 26.9979 27.4158 27.8404 28.0640 28.5555 29.3076 29.4689 29.9663 30.9891 31.4929 31.9376 32.1271 32.6111 33.0490 33.5249 33.6975 34.3208 34.5914 35.6864 36.8487 36.9804 38.3630 46.6869 47.5059 48.0126 48.0864 48.2936 48.4239 48.5457 48.6135 48.6482 48.6619 48.7643 48.8496 48.9087 49.0686 49.1240 49.3887 49.4292 49.5242 49.6632 50.3872 51.0268 52.4077 52.7581 53.3497 53.6664 54.1898 54.5256 55.0503 66.8221 68.1487 68.6938 69.0900 69.1683 69.7893 70.1238 73.6851 74.2219 74.2824 74.7331 75.4696 76.4667 76.7577 687.3551 688.1111 691.6251 692.8645 694.7060 695.4413 696.5434 -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 -0.892707 0.448144 0.443292 0.442507 -0.872674 0.460695 -0.893629 0.461908 0.421037 0.425832 -0.873481 0.426746 -0.867066 0.444906 0.412967 -0.887617 0.464960 0.426673 -0.875529 0.420867 0.462169 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 8.8927 0.5519 0.5567 0.5575 8.8727 0.5393 8.8936 0.5381 0.5790 0.5742 8.8735 0.5733 8.8671 0.5551 0.5870 8.8876 0.5350 0.5733 8.8755 0.5791 0.5378 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 -0.8927 0.4481 0.4433 0.4425 -0.8727 0.4607 -0.8936 0.4619 0.4210 0.4258 -0.8735 0.4267 -0.8671 0.4449 0.4130 -0.8876 0.4650 0.4267 -0.8755 0.4209 0.4622 1.6670 0.8241 0.8173 0.8209 1.6601 0.8116 1.6537 0.8156 0.8027 0.8002 1.6652 0.8249 1.6522 0.8268 0.8100 1.6630 0.8098 0.7995 1.6582 0.8031 0.8112 1.6670 0.8241 0.8173 0.8209 1.6601 0.8116 1.6537 0.8156 0.8027 0.8002 1.6652 0.8249 1.6522 0.8268 0.8100 1.6630 0.8098 0.7995 1.6582 0.8031 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6838 0.7218 0.2125 0.1407 0.7156 0.1058 0.6578 0.8030 0.1681 0.1524 0.5989 0.7975 0.7569 0.1529 0.6729 0.8096 0.6283 0.7971 0.1790 0.8033 0.6438 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007195819 -533.915904040400 -0.65333 0.04347 -0.60986 -0.16635 0.11274 -0.05361 0.27063 0.05913 0.32976 0.69537 1.76750