Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4246,1.6725,-.1647;-1.3961,1.5673,.807;-1.7297,.8173,-.4924;1.4626,-1.1224,-1.4782;1.0873,1.6965,-1.0281;1.3499,2.5813,-1.2835;-1.3932,-1.2422,-.8607;-.5845,-1.1712,-1.4494;.1543,1.762,-.7037;-1.9916,-1.8628,-1.2798;.8201,-.9593,-2.1993;.8834,.0015,-2.2952;2.2548,-.7181,.1541;2.0925,.2216,-.0077;1.5617,-.9883,.7711;-.2598,-1.4366,1.5447;-.747,-1.468,.6868;-.3851,-2.2868,1.9695;-1.075,1.025,2.5077;-.2979,1.4606,2.8597;-.7996,.1083,2.3258; 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 395.7611476436 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 3.066e-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:-1.4246,1.6725,-.1647;-1.3961,1.5673,.807;-1.7297,.8173,-.4924;1.4626,-1.1224,-1.4782;1.0873,1.6965,-1.0281;1.3499,2.5813,-1.2835;-1.3932,-1.2422,-.8607;-.5845,-1.1712,-1.4494;.1543,1.762,-.7037;-1.9916,-1.8628,-1.2798;.8201,-.9593,-2.1993;.8834,.0015,-2.2952;2.2548,-.7181,.1541;2.0925,.2216,-.0077;1.5617,-.9883,.7711;-.2598,-1.4366,1.5447;-.747,-1.468,.6868;-.3851,-2.2868,1.9695;-1.075,1.025,2.5077;-.2979,1.4606,2.8597;-.7996,.1083,2.3258; -533.96807996 395.76114764 -929.72922760 -1524.50921748 594.77998988 -1064.72924488 530.76116492 2.00604211 34.999953598052 34.999953598052 69.999907196104 -35.075501856160 -3.124460273893 -38.199962130053 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 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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 0.0000 -530.8194 -530.6279 -530.1588 -530.0621 -529.9318 -529.8075 -529.7186 -30.9583 -30.5330 -30.2552 -30.0858 -29.9456 -29.5836 -29.5160 -17.0012 -16.4937 -16.1441 -16.0185 -15.6744 -15.6419 -15.5786 -13.5649 -13.0054 -12.6361 -12.2400 -11.9725 -11.8132 -11.1878 -10.6322 -10.4686 -10.0202 -9.9722 -9.8593 -9.6080 -9.4686 2.3998 3.6826 3.8203 4.2090 5.3553 5.7735 6.1167 7.3760 7.8192 8.2579 8.3990 8.7925 9.5449 9.7541 22.0015 22.7139 22.7662 23.4286 23.8550 24.1415 24.4955 25.0937 25.2617 25.7183 26.0968 26.2624 26.5973 27.5805 27.7349 27.8695 28.0398 28.4766 28.9362 29.0981 29.8725 30.9404 31.1078 31.4007 31.6662 32.1914 33.0240 33.5963 33.9142 34.5276 35.2638 36.3218 36.6479 37.9172 38.7345 45.9142 47.3029 47.8766 47.9593 48.1079 48.2969 48.3392 48.4478 48.5425 48.7253 48.8180 48.8517 48.9924 49.0836 49.2183 49.2835 49.3780 49.4772 49.9403 50.2653 51.2365 52.7103 52.9144 53.3797 53.8197 54.0762 54.6383 54.7953 65.7397 67.6171 67.8255 68.3711 69.3812 69.9011 70.4980 72.9736 73.3662 74.0884 74.4077 74.5761 75.8232 76.0948 686.1885 689.2148 691.1818 692.6398 693.8375 695.3257 695.7506 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 -0.887807 0.449186 0.434234 0.447636 -0.896376 0.419482 -0.890687 0.463848 0.451862 0.430607 -0.874726 0.439064 -0.873943 0.433627 0.428559 -0.877947 0.463920 0.430862 -0.858195 0.417733 0.449063 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 8.8878 0.5508 0.5658 0.5524 8.8964 0.5805 8.8907 0.5362 0.5481 0.5694 8.8747 0.5609 8.8739 0.5664 0.5714 8.8779 0.5361 0.5691 8.8582 0.5823 0.5509 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 -0.8878 0.4492 0.4342 0.4476 -0.8964 0.4195 -0.8907 0.4638 0.4519 0.4306 -0.8747 0.4391 -0.8739 0.4336 0.4286 -0.8779 0.4639 0.4309 -0.8582 0.4177 0.4491 1.6589 0.8218 0.8185 0.8225 1.6292 0.8057 1.6617 0.8119 0.8244 0.7971 1.6874 0.8155 1.6583 0.8233 0.8290 1.6760 0.8079 0.7966 1.6663 0.8056 0.8168 1.6589 0.8218 0.8185 0.8225 1.6292 0.8057 1.6617 0.8119 0.8244 0.7971 1.6874 0.8155 1.6583 0.8233 0.8290 1.6760 0.8079 0.7966 1.6663 0.8056 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6852 0.7478 0.1823 0.1379 0.6878 0.1396 0.8036 0.6397 0.5986 0.7938 0.1619 0.2106 0.7436 0.7406 0.7417 0.6394 0.7939 0.1211 0.8064 0.6941 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 6 7 6 9 6 16 7 10 10 11 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007586860 -533.916202211735 -0.37146 -0.05871 -0.43017 -0.37885 -0.10881 -0.48767 0.43494 -0.01541 0.41953 0.77387 1.96701 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4246,1.6717,-.1649;-1.3968,1.5669,.8068;-1.7289,.816,-.4923;1.4624,-1.1223,-1.4786;1.0879,1.6968,-1.0274;1.3502,2.5814,-1.2834;-1.3923,-1.2417,-.8611;-.5835,-1.1728,-1.4496;.1543,1.762,-.705;-1.9924,-1.8609,-1.2798;.8203,-.9594,-2.2002;.883,.0014,-2.2961;2.2551,-.7189,.1533;2.0935,.2212,-.0093;1.5638,-.9873,.7731;-.2554,-1.4382,1.5436;-.7545,-1.4626,.6922;-.384,-2.2877,1.9684;-1.0764,1.0243,2.5082;-.2989,1.4605,2.8607;-.8005,.1078,2.325; 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 395.7340050217 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:-1.4246,1.6717,-.1649;-1.3968,1.5669,.8068;-1.7289,.816,-.4923;1.4624,-1.1223,-1.4786;1.0879,1.6968,-1.0274;1.3502,2.5814,-1.2834;-1.3923,-1.2417,-.8611;-.5835,-1.1728,-1.4496;.1543,1.762,-.705;-1.9924,-1.8609,-1.2798;.8203,-.9594,-2.2002;.883,.0014,-2.2961;2.2551,-.7189,.1533;2.0935,.2212,-.0093;1.5638,-.9873,.7731;-.2554,-1.4382,1.5436;-.7545,-1.4626,.6922;-.384,-2.2877,1.9684;-1.0764,1.0243,2.5082;-.2989,1.4605,2.8607;-.8005,.1078,2.325; -533.96808561 395.73400502 -929.70209064 -1524.45904987 594.75695923 -1064.72700398 530.75891837 2.00604637 34.999954774199 34.999954774199 69.999909548399 -35.075194919830 -3.124417522646 -38.199612442476 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 -530.8210 -530.6251 -530.1706 -530.0572 -529.9308 -529.8094 -529.7109 -30.9575 -30.5318 -30.2559 -30.0822 -29.9443 -29.5757 -29.5167 -17.0000 -16.4952 -16.1412 -16.0170 -15.6746 -15.6379 -15.5730 -13.5650 -13.0045 -12.6336 -12.2377 -11.9739 -11.8144 -11.1855 -10.6375 -10.4610 -10.0189 -9.9745 -9.8572 -9.6096 -9.4616 2.3994 3.6820 3.8186 4.2031 5.3622 5.7724 6.1182 7.3753 7.8120 8.2634 8.3974 8.7836 9.5426 9.7526 21.9987 22.7109 22.7644 23.4334 23.8623 24.1407 24.4925 25.0985 25.2629 25.7157 26.0972 26.2558 26.6005 27.5824 27.7315 27.8742 28.0416 28.4830 28.9367 29.0970 29.8836 30.9262 31.0999 31.3966 31.6717 32.1907 33.0113 33.5933 33.9128 34.5295 35.2460 36.3160 36.6476 37.9183 38.7392 45.9148 47.2980 47.8761 47.9629 48.1006 48.2958 48.3396 48.4521 48.5400 48.7245 48.8182 48.8555 48.9974 49.0814 49.2219 49.2843 49.3816 49.4794 49.9409 50.2739 51.2385 52.7127 52.9236 53.3811 53.8173 54.0788 54.6375 54.8038 65.7474 67.5993 67.8274 68.3406 69.3650 69.8946 70.5024 72.9661 73.3699 74.0992 74.3404 74.5504 75.8192 76.1242 686.1895 689.2157 691.1582 692.6467 693.8160 695.3213 695.7486 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 -0.887804 0.449073 0.434166 0.447801 -0.896325 0.419447 -0.890862 0.463968 0.451872 0.430530 -0.874718 0.438911 -0.874172 0.433554 0.428964 -0.877729 0.463961 0.430902 -0.858085 0.417861 0.448685 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 8.8878 0.5509 0.5658 0.5522 8.8963 0.5806 8.8909 0.5360 0.5481 0.5695 8.8747 0.5611 8.8742 0.5664 0.5710 8.8777 0.5360 0.5691 8.8581 0.5821 0.5513 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 -0.8878 0.4491 0.4342 0.4478 -0.8963 0.4194 -0.8909 0.4640 0.4519 0.4305 -0.8747 0.4389 -0.8742 0.4336 0.4290 -0.8777 0.4640 0.4309 -0.8581 0.4179 0.4487 1.6588 0.8218 0.8186 0.8224 1.6292 0.8058 1.6614 0.8119 0.8243 0.7972 1.6874 0.8156 1.6581 0.8233 0.8286 1.6764 0.8078 0.7966 1.6663 0.8055 0.8171 1.6588 0.8218 0.8186 0.8224 1.6292 0.8058 1.6614 0.8119 0.8243 0.7972 1.6874 0.8156 1.6581 0.8233 0.8286 1.6764 0.8078 0.7966 1.6663 0.8055 0.8171 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6854 0.7476 0.1821 0.1377 0.6876 0.1396 0.8036 0.6398 0.5985 0.7938 0.1613 0.2106 0.7438 0.7406 0.7415 0.6399 0.7939 0.1212 0.8063 0.6943 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 6 7 6 9 6 16 7 10 10 11 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007585664 -533.916199962715 -0.38435 -0.05593 -0.44028 -0.37133 -0.11073 -0.48206 0.44042 -0.01511 0.42531 0.77918 1.98052 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4246,1.6715,-.1654;-1.3972,1.567,.8063;-1.7282,.8154,-.4928;1.4619,-1.1226,-1.4783;1.0879,1.6967,-1.0286;1.3503,2.5816,-1.2833;-1.3931,-1.2403,-.8606;-.5844,-1.1712,-1.4494;.1552,1.762,-.7036;-1.9934,-1.8592,-1.2796;.8199,-.9598,-2.2;.8833,.0008,-2.2967;2.2555,-.7187,.1532;2.0933,.2213,-.0093;1.5635,-.9881,.7718;-.2575,-1.4377,1.5453;-.7483,-1.4666,.6895;-.3831,-2.288,1.9694;-1.0774,1.0247,2.5083;-.3002,1.4613,2.8611;-.8011,.1082,2.3261; 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 395.7099569240 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 0.014 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4246,1.6715,-.1654;-1.3972,1.567,.8063;-1.7282,.8154,-.4928;1.4619,-1.1226,-1.4783;1.0879,1.6967,-1.0286;1.3503,2.5816,-1.2833;-1.3931,-1.2403,-.8606;-.5844,-1.1712,-1.4494;.1552,1.762,-.7036;-1.9934,-1.8592,-1.2796;.8199,-.9598,-2.2;.8833,.0008,-2.2967;2.2555,-.7187,.1532;2.0933,.2213,-.0093;1.5635,-.9881,.7718;-.2575,-1.4377,1.5453;-.7483,-1.4666,.6895;-.3831,-2.288,1.9694;-1.0774,1.0247,2.5083;-.3002,1.4613,2.8611;-.8011,.1082,2.3261; -533.96808465 395.70995692 -929.67804157 -1524.40841181 594.73037024 -1064.72699358 530.75890893 2.00604639 34.999954630530 34.999954630530 69.999909261059 -35.075170085258 -3.124402825858 -38.199572911116 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 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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 0.0000 -530.8212 -530.6287 -530.1652 -530.0607 -529.9317 -529.8057 -529.7178 -30.9590 -30.5341 -30.2525 -30.0845 -29.9443 -29.5812 -29.5153 -17.0019 -16.4956 -16.1389 -16.0178 -15.6727 -15.6408 -15.5770 -13.5643 -13.0054 -12.6336 -12.2406 -11.9730 -11.8132 -11.1875 -10.6346 -10.4683 -10.0197 -9.9724 -9.8586 -9.6071 -9.4677 2.3988 3.6813 3.8183 4.2036 5.3565 5.7769 6.1152 7.3723 7.8147 8.2590 8.3947 8.7866 9.5422 9.7510 22.0042 22.7145 22.7661 23.4300 23.8605 24.1398 24.4954 25.0948 25.2639 25.7178 26.0977 26.2583 26.5985 27.5833 27.7337 27.8732 28.0400 28.4774 28.9362 29.1001 29.8719 30.9308 31.1036 31.3937 31.6650 32.1906 33.0158 33.5950 33.9111 34.5204 35.2568 36.3176 36.6569 37.9161 38.7368 45.9110 47.2997 47.8751 47.9597 48.1049 48.2957 48.3370 48.4494 48.5432 48.7266 48.8181 48.8529 48.9937 49.0832 49.2187 49.2847 49.3792 49.4773 49.9405 50.2670 51.2425 52.7133 52.9184 53.3820 53.8226 54.0813 54.6404 54.7962 65.7428 67.6031 67.8209 68.3490 69.3695 69.8991 70.4983 72.9697 73.3535 74.0870 74.3782 74.5560 75.8121 76.0968 686.1856 689.2154 691.1679 692.6394 693.8241 695.3186 695.7484 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 -0.887912 0.449057 0.434278 0.447662 -0.896347 0.419485 -0.890715 0.463890 0.451815 0.430598 -0.874686 0.439026 -0.873954 0.433599 0.428671 -0.877771 0.463853 0.430908 -0.858041 0.417705 0.448881 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 8.8879 0.5509 0.5657 0.5523 8.8963 0.5805 8.8907 0.5361 0.5482 0.5694 8.8747 0.5610 8.8740 0.5664 0.5713 8.8778 0.5361 0.5691 8.8580 0.5823 0.5511 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 -0.8879 0.4491 0.4343 0.4477 -0.8963 0.4195 -0.8907 0.4639 0.4518 0.4306 -0.8747 0.4390 -0.8740 0.4336 0.4287 -0.8778 0.4639 0.4309 -0.8580 0.4177 0.4489 1.6588 0.8219 0.8186 0.8225 1.6292 0.8057 1.6618 0.8119 0.8244 0.7971 1.6874 0.8155 1.6583 0.8233 0.8289 1.6762 0.8079 0.7966 1.6663 0.8056 0.8169 1.6588 0.8219 0.8186 0.8225 1.6292 0.8057 1.6618 0.8119 0.8244 0.7971 1.6874 0.8155 1.6583 0.8233 0.8289 1.6762 0.8079 0.7966 1.6663 0.8056 0.8169 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6855 0.7474 0.1823 0.1377 0.6877 0.1397 0.8036 0.6398 0.5986 0.7938 0.1614 0.2106 0.7438 0.7405 0.7417 0.6399 0.7939 0.1210 0.8064 0.6943 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 6 7 6 9 6 16 7 10 10 11 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007585219 -533.916206777357 -0.37470 -0.05758 -0.43228 -0.37548 -0.11036 -0.48584 0.43848 -0.01551 0.42297 0.77577 1.97184 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4245,1.671,-.1658;-1.3975,1.5668,.8059;-1.7271,.8145,-.493;1.4623,-1.123,-1.4789;1.089,1.6971,-1.0263;1.3509,2.5815,-1.2834;-1.3935,-1.2395,-.86;-.5853,-1.1697,-1.4494;.1546,1.7619,-.7064;-1.9946,-1.8573,-1.2796;.8195,-.9605,-2.2;.8834,-.0001,-2.2979;2.2555,-.7186,.1522;2.0939,.2215,-.0094;1.5641,-.988,.7714;-.2565,-1.4378,1.5459;-.7472,-1.4669,.6902;-.3821,-2.2883,1.9699;-1.0788,1.0243,2.5088;-.3025,1.4614,2.8622;-.8013,.1081,2.3274; 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 395.6970998665 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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4245,1.671,-.1658;-1.3975,1.5668,.8059;-1.7271,.8145,-.493;1.4623,-1.123,-1.4789;1.089,1.6971,-1.0263;1.3509,2.5815,-1.2834;-1.3935,-1.2395,-.86;-.5853,-1.1697,-1.4494;.1546,1.7619,-.7064;-1.9946,-1.8573,-1.2796;.8195,-.9605,-2.2;.8834,-.0001,-2.2979;2.2555,-.7186,.1522;2.0939,.2215,-.0094;1.5641,-.988,.7714;-.2565,-1.4378,1.5459;-.7472,-1.4669,.6902;-.3821,-2.2883,1.9699;-1.0788,1.0243,2.5088;-.3025,1.4614,2.8622;-.8013,.1081,2.3274; -533.96807522 395.69709987 -929.66517509 -1524.38452270 594.71934761 -1064.72743526 530.75936004 2.00604552 34.999955735912 34.999955735912 69.999911471825 -35.075260266768 -3.124395673061 -38.199655939829 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 -530.8206 -530.6287 -530.1612 -530.0625 -529.9303 -529.8035 -529.7150 -30.9581 -30.5343 -30.2516 -30.0844 -29.9443 -29.5805 -29.5136 -17.0008 -16.4957 -16.1378 -16.0162 -15.6707 -15.6400 -15.5784 -13.5632 -13.0039 -12.6331 -12.2393 -11.9746 -11.8115 -11.1858 -10.6335 -10.4683 -10.0197 -9.9724 -9.8576 -9.6047 -9.4659 2.4002 3.6811 3.8203 4.2058 5.3566 5.7795 6.1122 7.3744 7.8145 8.2591 8.3962 8.7874 9.5395 9.7530 22.0065 22.7163 22.7643 23.4316 23.8607 24.1418 24.4973 25.0965 25.2618 25.7193 26.1017 26.2654 26.6008 27.5865 27.7268 27.8788 28.0383 28.4794 28.9435 29.1003 29.8751 30.9281 31.1031 31.3925 31.6633 32.1923 33.0176 33.5979 33.9108 34.5269 35.2535 36.3114 36.6550 37.9159 38.7338 45.9117 47.2993 47.8761 47.9604 48.1045 48.2968 48.3368 48.4478 48.5439 48.7287 48.8200 48.8539 48.9964 49.0837 49.2200 49.2876 49.3782 49.4789 49.9413 50.2680 51.2461 52.7083 52.9183 53.3814 53.8297 54.0822 54.6421 54.7966 65.7407 67.6027 67.8262 68.3553 69.3682 69.8984 70.5019 72.9661 73.3519 74.0899 74.3779 74.5563 75.8171 76.0914 686.1861 689.2172 691.1644 692.6418 693.8181 695.3194 695.7445 -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 -0.888016 0.449057 0.434279 0.447794 -0.896412 0.419421 -0.890695 0.463894 0.451836 0.430626 -0.874577 0.438814 -0.874064 0.433773 0.428681 -0.877691 0.463848 0.430885 -0.857993 0.417714 0.448826 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 8.8880 0.5509 0.5657 0.5522 8.8964 0.5806 8.8907 0.5361 0.5482 0.5694 8.8746 0.5612 8.8741 0.5662 0.5713 8.8777 0.5362 0.5691 8.8580 0.5823 0.5512 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 -0.8880 0.4491 0.4343 0.4478 -0.8964 0.4194 -0.8907 0.4639 0.4518 0.4306 -0.8746 0.4388 -0.8741 0.4338 0.4287 -0.8777 0.4638 0.4309 -0.8580 0.4177 0.4488 1.6587 0.8219 0.8187 0.8224 1.6290 0.8058 1.6619 0.8119 0.8244 0.7971 1.6875 0.8156 1.6583 0.8232 0.8289 1.6762 0.8079 0.7966 1.6663 0.8056 0.8169 1.6587 0.8219 0.8187 0.8224 1.6290 0.8058 1.6619 0.8119 0.8244 0.7971 1.6875 0.8156 1.6583 0.8232 0.8289 1.6762 0.8079 0.7966 1.6663 0.8056 0.8169 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6857 0.7471 0.1822 0.1375 0.6875 0.1397 0.8036 0.6398 0.5987 0.7937 0.1612 0.2105 0.7442 0.7404 0.7417 0.6402 0.7939 0.1208 0.8064 0.6945 0 1 0 2 0 8 1 18 3 10 3 12 4 5 4 8 6 7 6 9 6 16 7 10 10 11 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007584191 -533.916207507937 -0.37468 -0.05735 -0.43203 -0.37395 -0.11137 -0.48532 0.43242 -0.01418 0.41824 0.77273 1.96412 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4245,1.671,-.1658;-1.3975,1.5668,.8059;-1.7271,.8145,-.493;1.4623,-1.123,-1.4789;1.089,1.6971,-1.0263;1.3509,2.5815,-1.2834;-1.3935,-1.2395,-.86;-.5853,-1.1697,-1.4494;.1546,1.7619,-.7064;-1.9946,-1.8573,-1.2796;.8195,-.9605,-2.2;.8834,-.0001,-2.2979;2.2555,-.7186,.1522;2.0939,.2215,-.0094;1.5641,-.988,.7714;-.2565,-1.4378,1.5459;-.7472,-1.4669,.6902;-.3821,-2.2883,1.9699;-1.0788,1.0243,2.5088;-.3025,1.4614,2.8622;-.8013,.1081,2.3274; 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 395.6970998665 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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.4245,1.671,-.1658;-1.3975,1.5668,.8059;-1.7271,.8145,-.493;1.4623,-1.123,-1.4789;1.089,1.6971,-1.0263;1.3509,2.5815,-1.2834;-1.3935,-1.2395,-.86;-.5853,-1.1697,-1.4494;.1546,1.7619,-.7064;-1.9946,-1.8573,-1.2796;.8195,-.9605,-2.2;.8834,-.0001,-2.2979;2.2555,-.7186,.1522;2.0939,.2215,-.0094;1.5641,-.988,.7714;-.2565,-1.4378,1.5459;-.7472,-1.4669,.6902;-.3821,-2.2883,1.9699;-1.0788,1.0243,2.5088;-.3025,1.4614,2.8622;-.8013,.1081,2.3274; 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