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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1033,-2.0338,.8666;-.7923,-1.574,.3426;-.5677,-2.626,1.46;1.1677,1.0396,-.7795;-.0555,-.6085,-1.8254;-1.7947,.3225,-.5003;-1.5644,1.8469,-.0481;-1.8041,2.5277,-.6788;1.5401,-.132,1.9821;.9412,-.8367,1.6653;-.5683,1.8801,.0177;2.4202,-.5093,1.9541;.9066,-.5464,-1.9029;1.2262,-1.2837,-1.377;1.0505,1.6716,-.0517;1.2963,1.1644,.7474;-1.7686,-.6386,-.7742;-2.6558,-.8867,-1.0372; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.9262376623 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 3.017e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1033,-2.0338,.8666;-.7923,-1.574,.3426;-.5677,-2.626,1.46;1.1677,1.0396,-.7795;-.0555,-.6085,-1.8254;-1.7947,.3225,-.5003;-1.5644,1.8469,-.0481;-1.8041,2.5277,-.6788;1.5401,-.132,1.9821;.9412,-.8367,1.6653;-.5683,1.8801,.0177;2.4202,-.5093,1.9541;.9066,-.5464,-1.9029;1.2262,-1.2837,-1.377;1.0505,1.6716,-.0517;1.2963,1.1644,.7474;-1.7686,-.6386,-.7742;-2.6558,-.8867,-1.0372; -457.67742489 298.92623766 -756.60366256 -1226.32656253 469.72289997 -912.64299797 454.96557308 2.00596056 29.999945224453 29.999945224453 59.999890448906 -30.069285886059 -2.676690186421 -32.745976072480 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.5558 -530.4114 -530.0383 -529.9774 -529.8929 -529.4447 -30.7269 -30.3516 -30.0601 -30.0019 -29.7993 -29.2366 -16.7596 -16.4219 -15.9389 -15.8427 -15.7964 -15.3086 -13.3106 -12.8918 -12.1940 -11.9483 -11.8478 -11.1795 -10.4611 -10.2306 -9.8907 -9.8135 -9.6534 -9.2923 2.5302 3.7358 4.1902 4.5824 4.6905 6.4612 7.2068 7.5824 8.7318 9.0135 9.5320 10.1032 22.1968 22.9773 23.1092 23.5160 23.9031 24.3954 25.1602 25.2729 25.6422 26.3684 26.6134 26.9106 27.4770 27.7687 28.2279 28.9962 29.3485 29.7012 30.4871 31.3420 32.0514 32.2602 32.3466 33.2664 33.7549 34.6477 34.9843 35.5504 37.4830 38.6640 46.5164 47.3923 48.1790 48.2550 48.3154 48.4816 48.5931 48.6840 48.7874 48.8667 48.9608 49.0342 49.0969 49.1729 49.5065 49.5282 49.9576 50.9051 52.3244 53.1744 53.5107 53.7674 54.4694 55.0636 66.1293 68.1353 69.1637 69.4026 69.8149 70.3565 73.2114 73.6192 74.7063 75.1833 75.4472 76.8052 687.4214 688.4981 691.4591 694.3347 694.5038 696.4435 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.879614 0.457735 0.423002 0.432946 0.438279 0.468437 -0.878838 0.418855 -0.863589 0.447959 0.463658 0.413616 -0.849102 0.421134 -0.899971 0.450346 -0.892538 0.427684 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8796 0.5423 0.5770 0.5671 0.5617 0.5316 8.8788 0.5811 8.8636 0.5520 0.5363 0.5864 8.8491 0.5789 8.9000 0.5497 8.8925 0.5723 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8796 0.4577 0.4230 0.4329 0.4383 0.4684 -0.8788 0.4189 -0.8636 0.4480 0.4637 0.4136 -0.8491 0.4211 -0.9000 0.4503 -0.8925 0.4277 1.6462 0.8126 0.8025 0.8315 0.8196 0.8069 1.6557 0.8052 1.6563 0.8217 0.8120 0.8085 1.6701 0.8092 1.6515 0.8199 1.6586 0.7996 1.6462 0.8126 0.8025 0.8315 0.8196 0.8069 1.6557 0.8052 1.6563 0.8217 0.8120 0.8085 1.6701 0.8092 1.6515 0.8199 1.6586 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6679 0.8014 0.1363 0.1394 0.1107 0.7193 0.7334 0.2004 0.6028 0.8041 0.6165 0.6830 0.8092 0.1341 0.1967 0.7972 0.6865 0.7954 0 1 0 2 0 9 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005938267 -457.636422380216 -1.08931 0.05995 -1.02936 -1.43669 0.15506 -1.28163 -0.12887 0.00476 -0.12411 1.64851 4.19017 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1017,-2.0378,.8633;-.7903,-1.5738,.3433;-.5663,-2.6236,1.462;1.1662,1.0381,-.7798;-.0561,-.6081,-1.8194;-1.7927,.3236,-.5029;-1.5645,1.8466,-.0486;-1.8026,2.5273,-.6802;1.5385,-.1329,1.9819;.9423,-.8391,1.6635;-.5682,1.8799,.0187;2.4196,-.5086,1.96;.9053,-.5442,-1.9014;1.227,-1.2847,-1.3822;1.0491,1.672,-.0531;1.2976,1.1666,.7462;-1.7707,-.6393,-.7737;-2.6585,-.8849,-1.0371; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.9292970150 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 3.014e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.045 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1017,-2.0378,.8633;-.7903,-1.5738,.3433;-.5663,-2.6236,1.462;1.1662,1.0381,-.7798;-.0561,-.6081,-1.8194;-1.7927,.3236,-.5029;-1.5645,1.8466,-.0486;-1.8026,2.5273,-.6802;1.5385,-.1329,1.9819;.9423,-.8391,1.6635;-.5682,1.8799,.0187;2.4196,-.5086,1.96;.9053,-.5442,-1.9014;1.227,-1.2847,-1.3822;1.0491,1.672,-.0531;1.2976,1.1666,.7462;-1.7707,-.6393,-.7737;-2.6585,-.8849,-1.0371; -457.67744015 298.92929701 -756.60673717 -1226.33100058 469.72426341 -912.64334158 454.96590143 2.00595987 29.999944256174 29.999944256174 59.999888512347 -30.069342746224 -2.676705145940 -32.746047892164 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.5510 -530.4078 -530.0401 -529.9796 -529.8934 -529.4502 -30.7219 -30.3532 -30.0663 -30.0033 -29.7989 -29.2386 -16.7577 -16.4227 -15.9398 -15.8432 -15.7949 -15.3072 -13.3084 -12.8913 -12.1948 -11.9545 -11.8514 -11.1819 -10.4543 -10.2293 -9.8926 -9.8169 -9.6560 -9.2949 2.5330 3.7388 4.1911 4.5863 4.6878 6.4614 7.2145 7.5871 8.7299 9.0153 9.5209 10.1013 22.2070 22.9710 23.1040 23.5242 23.9054 24.3964 25.1670 25.2628 25.6424 26.3707 26.6221 26.9189 27.4795 27.7597 28.2296 29.0045 29.3601 29.7038 30.4999 31.3349 32.0537 32.2630 32.3494 33.2730 33.7535 34.6468 34.9855 35.5316 37.4787 38.6616 46.5157 47.3844 48.1825 48.2605 48.3125 48.4843 48.5882 48.6799 48.7870 48.8660 48.9591 49.0286 49.0946 49.1710 49.5038 49.5221 49.9589 50.9154 52.3219 53.1846 53.5094 53.7693 54.4703 55.0798 66.1541 68.1337 69.1635 69.4001 69.8104 70.3586 73.2208 73.6367 74.6806 75.1888 75.4312 76.8088 687.4143 688.5034 691.4825 694.3336 694.4996 696.4480 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.879337 0.457668 0.423051 0.433199 0.438303 0.468298 -0.878719 0.418854 -0.863750 0.447640 0.463722 0.413644 -0.849143 0.421309 -0.900001 0.450318 -0.892854 0.427797 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8793 0.5423 0.5769 0.5668 0.5617 0.5317 8.8787 0.5811 8.8638 0.5524 0.5363 0.5864 8.8491 0.5787 8.9000 0.5497 8.8929 0.5722 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8793 0.4577 0.4231 0.4332 0.4383 0.4683 -0.8787 0.4189 -0.8638 0.4476 0.4637 0.4136 -0.8491 0.4213 -0.9000 0.4503 -0.8929 0.4278 1.6466 0.8127 0.8024 0.8314 0.8197 0.8069 1.6560 0.8051 1.6558 0.8220 0.8119 0.8085 1.6704 0.8089 1.6517 0.8199 1.6581 0.7995 1.6466 0.8127 0.8024 0.8314 0.8197 0.8069 1.6560 0.8051 1.6558 0.8220 0.8119 0.8085 1.6704 0.8089 1.6517 0.8199 1.6581 0.7995 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6684 0.8014 0.1364 0.1390 0.1113 0.7186 0.7330 0.2008 0.6023 0.8041 0.6162 0.6832 0.8091 0.1335 0.1969 0.7973 0.6871 0.7953 0 1 0 2 0 9 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005938553 -457.636426452201 -1.07715 0.05977 -1.01738 -1.42826 0.15436 -1.27391 -0.12036 0.00314 -0.11722 1.63452 4.15462 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1017,-2.0378,.8633;-.7903,-1.5738,.3433;-.5663,-2.6236,1.462;1.1662,1.0381,-.7798;-.0561,-.6081,-1.8194;-1.7927,.3236,-.5029;-1.5645,1.8466,-.0486;-1.8026,2.5273,-.6802;1.5385,-.1329,1.9819;.9423,-.8391,1.6635;-.5682,1.8799,.0187;2.4196,-.5086,1.96;.9053,-.5442,-1.9014;1.227,-1.2847,-1.3822;1.0491,1.672,-.0531;1.2976,1.1666,.7462;-1.7707,-.6393,-.7737;-2.6585,-.8849,-1.0371; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.9292970150 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 3.014e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.020 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1017,-2.0378,.8633;-.7903,-1.5738,.3433;-.5663,-2.6236,1.462;1.1662,1.0381,-.7798;-.0561,-.6081,-1.8194;-1.7927,.3236,-.5029;-1.5645,1.8466,-.0486;-1.8026,2.5273,-.6802;1.5385,-.1329,1.9819;.9423,-.8391,1.6635;-.5682,1.8799,.0187;2.4196,-.5086,1.96;.9053,-.5442,-1.9014;1.227,-1.2847,-1.3822;1.0491,1.672,-.0531;1.2976,1.1666,.7462;-1.7707,-.6393,-.7737;-2.6585,-.8849,-1.0371; 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