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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7782,-.0997,-.1527;-1.7519,-.0401,.0752;-.3577,-.9766,.2153;1.9693,-3.9218,-1.4762;.9536,-2.6194,.2137;1.5694,3.6861,-1.9198;.3886,1.9344,.6566;1.0829,1.8216,1.3104;-3.302,-.0179,.4391;-3.9513,-.0146,-.2691;.7093,2.6067,.0105;-3.6466,.5517,1.1317;.2816,-2.1509,.7628;-.2677,-2.819,1.1792;2.1313,-3.3887,-.6948;2.9339,-3.7282,-.2927;1.3462,3.7918,-.9925;1.1599,4.7237,-.8595;-.2661,.7447,.1783; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0413801899 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.288e-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 0.008 sec Total time needed 0.012 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7782,-.0997,-.1527;-1.7519,-.0401,.0752;-.3577,-.9766,.2153;1.9693,-3.9218,-1.4762;.9536,-2.6194,.2137;1.5694,3.6861,-1.9198;.3886,1.9344,.6566;1.0829,1.8216,1.3104;-3.302,-.0179,.4391;-3.9513,-.0146,-.2691;.7093,2.6067,.0105;-3.6466,.5517,1.1317;.2816,-2.1509,.7628;-.2677,-2.819,1.1792;2.1313,-3.3887,-.6948;2.9339,-3.7282,-.2927;1.3462,3.7918,-.9925;1.1599,4.7237,-.8595;-.2661,.7447,.1783; -458.05314664 270.04138019 -728.09452683 -1159.34276681 431.24823998 -913.37285608 455.31970944 2.00600334 29.999993653249 29.999993653249 59.999987306499 -30.117150163781 -2.678012776175 -32.795162939956 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 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 -535.0490 -534.7535 -534.1975 -534.1551 -534.1463 -534.1432 -35.5954 -34.7012 -34.3823 -34.2829 -33.9635 -33.8354 -21.2356 -21.1837 -20.5743 -20.2131 -20.1478 -20.0629 -20.0202 -17.5898 -16.6655 -16.5426 -15.9183 -15.3607 -15.0881 -14.5478 -14.1462 -14.0162 -13.9556 -13.9273 -0.6117 -0.2257 -0.1812 0.7175 1.0162 1.8968 2.2779 2.3206 3.1378 4.8901 5.2288 6.6194 7.2498 17.5548 17.7665 18.4792 19.2312 19.5777 19.6532 20.1839 20.7674 21.7425 21.7593 22.0538 22.3544 22.7342 22.9282 23.2942 23.4163 24.0698 24.2768 24.7374 27.4500 27.9343 27.9752 28.1948 28.5244 28.8539 28.9995 29.5733 30.0849 30.7593 33.2058 34.5113 42.5032 43.1565 43.2510 44.2197 44.2832 44.4571 44.6167 44.6713 44.6964 44.7588 44.8222 44.8633 44.8770 45.0648 45.1679 45.4999 45.7935 46.3066 46.9687 48.3875 48.7317 49.7231 49.7784 61.3474 61.8151 61.8548 65.0867 65.4091 68.3250 68.8693 68.9210 70.0766 71.9243 72.1198 75.0027 76.4801 682.6500 684.1644 685.1482 689.4169 691.0374 694.3401 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897042 0.501493 0.511065 0.454762 0.488367 0.454582 -0.881917 0.454097 -0.829328 0.463484 0.489037 0.462606 -0.882015 0.452512 -0.832070 0.455824 -0.833074 0.455886 0.511730 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8970 0.4985 0.4889 0.5452 0.5116 0.5454 8.8819 0.5459 8.8293 0.5365 0.5110 0.5374 8.8820 0.5475 8.8321 0.5442 8.8331 0.5441 0.4883 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 1.0000 -0.8970 0.5015 0.5111 0.4548 0.4884 0.4546 -0.8819 0.4541 -0.8293 0.4635 0.4890 0.4626 -0.8820 0.4525 -0.8321 0.4558 -0.8331 0.4559 0.5117 1.6827 0.7760 0.7624 0.7760 0.7848 0.7763 1.6794 0.7773 1.7278 0.7684 0.7848 0.7693 1.6774 0.7791 1.7096 0.7749 1.7089 0.7749 0.7611 1.6827 0.7760 0.7624 0.7760 0.7848 0.7763 1.6794 0.7773 1.7278 0.7684 0.7848 0.7693 1.6774 0.7791 1.7096 0.7749 1.7089 0.7749 0.7611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5905 0.5199 0.5179 0.1808 0.2383 0.7750 0.6323 0.1496 0.7751 0.7753 0.6332 0.2394 0.7673 0.7682 0.1490 0.7763 0.7742 0.7741 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004544887 -458.019190576176 -0.00732 -0.28452 -0.29184 -0.11118 0.00451 -0.10668 -0.44774 0.00788 -0.43985 0.53854 1.36885 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7773,-.0996,-.1538;-1.7512,-.0399,.073;-.3573,-.9757,.2167;1.9667,-3.9225,-1.4759;.9537,-2.6187,.2138;1.5711,3.6836,-1.9179;.3877,1.9348,.6571;1.0814,1.8212,1.3115;-3.3008,-.019,.4387;-3.951,-.0162,-.2687;.7091,2.6077,.0117;-3.6448,.5508,1.1316;.2826,-2.1499,.7637;-.2672,-2.8177,1.1803;2.1298,-3.3884,-.6956;2.9329,-3.7277,-.2942;1.3472,3.7918,-.9914;1.1576,4.7236,-.8614;-.2659,.7457,.1765; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0695983014 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.288e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7773,-.0996,-.1538;-1.7512,-.0399,.073;-.3573,-.9757,.2167;1.9667,-3.9225,-1.4759;.9537,-2.6187,.2138;1.5711,3.6836,-1.9179;.3877,1.9348,.6571;1.0814,1.8212,1.3115;-3.3008,-.019,.4387;-3.951,-.0162,-.2687;.7091,2.6077,.0117;-3.6448,.5508,1.1316;.2826,-2.1499,.7637;-.2672,-2.8177,1.1803;2.1298,-3.3884,-.6956;2.9329,-3.7277,-.2942;1.3472,3.7918,-.9914;1.1576,4.7236,-.8614;-.2659,.7457,.1765; -458.05314732 270.06959830 -728.12274562 -1159.39799672 431.27525110 -913.37311699 455.31996967 2.00600276 29.999993638453 29.999993638453 59.999987276905 -30.117177477216 -2.678024570648 -32.795202047864 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 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 -535.0486 -534.7556 -534.1978 -534.1546 -534.1466 -534.1439 -35.5954 -34.7021 -34.3830 -34.2843 -33.9638 -33.8353 -21.2341 -21.1835 -20.5753 -20.2134 -20.1484 -20.0634 -20.0232 -17.5904 -16.6660 -16.5434 -15.9185 -15.3614 -15.0878 -14.5493 -14.1463 -14.0160 -13.9563 -13.9288 -0.6128 -0.2259 -0.1813 0.7170 1.0156 1.8952 2.2779 2.3207 3.1379 4.8907 5.2295 6.6195 7.2502 17.5531 17.7630 18.4793 19.2344 19.5769 19.6544 20.1838 20.7648 21.7421 21.7585 22.0522 22.3530 22.7348 22.9284 23.2948 23.4139 24.0678 24.2765 24.7386 27.4523 27.9360 27.9740 28.1941 28.5233 28.8567 28.9992 29.5701 30.0762 30.7634 33.2024 34.5137 42.5041 43.1577 43.2484 44.2182 44.2812 44.4568 44.6156 44.6714 44.6955 44.7585 44.8215 44.8610 44.8768 45.0630 45.1644 45.4990 45.7941 46.3084 46.9675 48.3869 48.7330 49.7224 49.7781 61.3453 61.8162 61.8571 65.0854 65.4084 68.3224 68.8710 68.9249 70.0761 71.9297 72.1229 75.0044 76.4866 682.6500 684.1663 685.1490 689.4199 691.0407 694.3419 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897034 0.501453 0.511009 0.454762 0.488388 0.454574 -0.881942 0.454132 -0.829336 0.463495 0.489007 0.462610 -0.881996 0.452478 -0.832035 0.455827 -0.832996 0.455904 0.511701 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8970 0.4985 0.4890 0.5452 0.5116 0.5454 8.8819 0.5459 8.8293 0.5365 0.5110 0.5374 8.8820 0.5475 8.8320 0.5442 8.8330 0.5441 0.4883 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 1.0000 -0.8970 0.5015 0.5110 0.4548 0.4884 0.4546 -0.8819 0.4541 -0.8293 0.4635 0.4890 0.4626 -0.8820 0.4525 -0.8320 0.4558 -0.8330 0.4559 0.5117 1.6827 0.7760 0.7625 0.7760 0.7848 0.7762 1.6794 0.7772 1.7278 0.7684 0.7848 0.7693 1.6773 0.7791 1.7097 0.7749 1.7090 0.7749 0.7611 1.6827 0.7760 0.7625 0.7760 0.7848 0.7762 1.6794 0.7772 1.7278 0.7684 0.7848 0.7693 1.6773 0.7791 1.7097 0.7749 1.7090 0.7749 0.7611 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5906 0.5199 0.5178 0.1808 0.2383 0.7750 0.6322 0.1496 0.7751 0.7753 0.6331 0.2395 0.7673 0.7682 0.1491 0.7763 0.7742 0.7741 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004545926 -458.019188550007 -0.01246 -0.28355 -0.29601 -0.11293 0.00503 -0.10790 -0.44835 0.00736 -0.44099 0.54198 1.37759 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7745,-.0984,-.1568;-1.7484,-.0405,.0705;-.3535,-.9739,.2138;1.9584,-3.9244,-1.4755;.9539,-2.6181,.2159;1.5771,3.6772,-1.9129;.3849,1.9369,.6586;1.0769,1.8221,1.3148;-3.2975,-.0226,.4374;-3.9495,-.0214,-.2685;.7088,2.6096,.0141;-3.6404,.5475,1.1305;.2847,-2.1466,.766;-.2668,-2.812,1.1843;2.1253,-3.3875,-.6979;2.9297,-3.7264,-.2989;1.3486,3.7916,-.9887;1.1517,4.7232,-.8667;-.2651,.7475,.1758; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1557519336 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.286e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7745,-.0984,-.1568;-1.7484,-.0405,.0705;-.3535,-.9739,.2138;1.9584,-3.9244,-1.4755;.9539,-2.6181,.2159;1.5771,3.6772,-1.9129;.3849,1.9369,.6586;1.0769,1.8221,1.3148;-3.2975,-.0226,.4374;-3.9495,-.0214,-.2685;.7088,2.6096,.0141;-3.6404,.5475,1.1305;.2847,-2.1466,.766;-.2668,-2.812,1.1843;2.1253,-3.3875,-.6979;2.9297,-3.7264,-.2989;1.3486,3.7916,-.9887;1.1517,4.7232,-.8667;-.2651,.7475,.1758; -458.05316090 270.15575193 -728.20891284 -1159.56766953 431.35875669 -913.37381266 455.32065176 2.00600129 29.999993339192 29.999993339192 59.999986678384 -30.117202049932 -2.678057281876 -32.795259331808 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 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 -535.0474 -534.7575 -534.2011 -534.1554 -534.1492 -534.1461 -35.5953 -34.7030 -34.3860 -34.2876 -33.9652 -33.8357 -21.2308 -21.1803 -20.5766 -20.2160 -20.1503 -20.0655 -20.0296 -17.5921 -16.6672 -16.5448 -15.9209 -15.3620 -15.0872 -14.5508 -14.1477 -14.0164 -13.9594 -13.9324 -0.6147 -0.2270 -0.1821 0.7155 1.0140 1.8932 2.2758 2.3195 3.1395 4.8934 5.2326 6.6199 7.2514 17.5519 17.7608 18.4755 19.2421 19.5727 19.6563 20.1802 20.7607 21.7429 21.7538 22.0458 22.3505 22.7354 22.9269 23.2935 23.4092 24.0686 24.2764 24.7402 27.4558 27.9338 27.9715 28.1960 28.5273 28.8659 28.9846 29.5668 30.0635 30.7708 33.2020 34.5140 42.5057 43.1554 43.2489 44.2164 44.2791 44.4573 44.6156 44.6699 44.6933 44.7550 44.8186 44.8566 44.8742 45.0580 45.1592 45.4956 45.7959 46.3121 46.9586 48.3921 48.7331 49.7201 49.7740 61.3424 61.8149 61.8577 65.0909 65.4146 68.3185 68.8706 68.9261 70.0722 71.9416 72.1364 75.0194 76.4910 682.6489 684.1691 685.1515 689.4310 691.0502 694.3471 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896981 0.501368 0.510845 0.454780 0.488345 0.454581 -0.881933 0.454129 -0.829351 0.463551 0.489027 0.462582 -0.881967 0.452428 -0.831928 0.455839 -0.832899 0.456021 0.511563 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8970 0.4986 0.4892 0.5452 0.5117 0.5454 8.8819 0.5459 8.8294 0.5364 0.5110 0.5374 8.8820 0.5476 8.8319 0.5442 8.8329 0.5440 0.4884 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 1.0000 -0.8970 0.5014 0.5108 0.4548 0.4883 0.4546 -0.8819 0.4541 -0.8294 0.4636 0.4890 0.4626 -0.8820 0.4524 -0.8319 0.4558 -0.8329 0.4560 0.5116 1.6827 0.7761 0.7627 0.7759 0.7848 0.7762 1.6795 0.7772 1.7278 0.7684 0.7848 0.7694 1.6774 0.7792 1.7099 0.7749 1.7092 0.7749 0.7612 1.6827 0.7761 0.7627 0.7759 0.7848 0.7762 1.6795 0.7772 1.7278 0.7684 0.7848 0.7694 1.6774 0.7792 1.7099 0.7749 1.7092 0.7749 0.7612 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5907 0.5200 0.5176 0.1808 0.2385 0.7750 0.6320 0.1498 0.7751 0.7753 0.6327 0.2398 0.7673 0.7682 0.1494 0.7763 0.7742 0.7740 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004548979 -458.019192689557 -0.01833 -0.28135 -0.29969 -0.12244 0.00702 -0.11542 -0.44769 0.00568 -0.44201 0.54636 1.38873 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7723,-.0975,-.1586;-1.7468,-.0404,.0666;-.3521,-.9723,.2147;1.9519,-3.9259,-1.4757;.9541,-2.6164,.216;1.5819,3.6729,-1.9106;.3826,1.9386,.6602;1.0732,1.8242,1.3179;-3.2952,-.0254,.4364;-3.9481,-.0254,-.2685;.7074,2.6115,.0163;-3.6378,.545,1.1295;.2869,-2.144,.768;-.2646,-2.8084,1.1875;2.1221,-3.3873,-.7;2.9274,-3.7261,-.3026;1.3484,3.7902,-.9875;1.1498,4.7217,-.8696;-.2644,.7489,.1758; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.2207320212 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.284e-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 0.008 sec Total time needed 0.011 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7723,-.0975,-.1586;-1.7468,-.0404,.0666;-.3521,-.9723,.2147;1.9519,-3.9259,-1.4757;.9541,-2.6164,.216;1.5819,3.6729,-1.9106;.3826,1.9386,.6602;1.0732,1.8242,1.3179;-3.2952,-.0254,.4364;-3.9481,-.0254,-.2685;.7074,2.6115,.0163;-3.6378,.545,1.1295;.2869,-2.144,.768;-.2646,-2.8084,1.1875;2.1221,-3.3873,-.7;2.9274,-3.7261,-.3026;1.3484,3.7902,-.9875;1.1498,4.7217,-.8696;-.2644,.7489,.1758; -458.05317120 270.22073202 -728.27390322 -1159.69632892 431.42242570 -913.37414334 455.32097213 2.00600060 29.999993222445 29.999993222445 59.999986444890 -30.117219036008 -2.678081450508 -32.795300486516 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 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 -535.0458 -534.7580 -534.2031 -534.1540 -534.1526 -534.1456 -35.5947 -34.7045 -34.3870 -34.2891 -33.9656 -33.8357 -21.2272 -21.1778 -20.5780 -20.2168 -20.1524 -20.0663 -20.0321 -17.5936 -16.6684 -16.5458 -15.9209 -15.3620 -15.0864 -14.5518 -14.1479 -14.0161 -13.9602 -13.9352 -0.6150 -0.2276 -0.1835 0.7159 1.0146 1.8931 2.2740 2.3168 3.1409 4.8968 5.2353 6.6205 7.2531 17.5515 17.7568 18.4738 19.2502 19.5717 19.6547 20.1791 20.7575 21.7422 21.7532 22.0403 22.3504 22.7359 22.9245 23.2925 23.4088 24.0682 24.2786 24.7417 27.4587 27.9348 27.9676 28.1950 28.5331 28.8677 28.9833 29.5636 30.0578 30.7748 33.1992 34.5227 42.5074 43.1568 43.2464 44.2147 44.2756 44.4585 44.6148 44.6693 44.6924 44.7530 44.8172 44.8544 44.8736 45.0562 45.1591 45.4958 45.7968 46.3166 46.9543 48.3930 48.7338 49.7180 49.7727 61.3438 61.8112 61.8525 65.1014 65.4210 68.3215 68.8655 68.9189 70.0654 71.9513 72.1548 75.0239 76.5015 682.6487 684.1697 685.1536 689.4380 691.0580 694.3524 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896889 0.501260 0.510693 0.454785 0.488325 0.454647 -0.881963 0.454131 -0.829337 0.463538 0.489096 0.462571 -0.881882 0.452382 -0.831895 0.455876 -0.832930 0.456093 0.511500 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8969 0.4987 0.4893 0.5452 0.5117 0.5454 8.8820 0.5459 8.8293 0.5365 0.5109 0.5374 8.8819 0.5476 8.8319 0.5441 8.8329 0.5439 0.4885 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 1.0000 -0.8969 0.5013 0.5107 0.4548 0.4883 0.4546 -0.8820 0.4541 -0.8293 0.4635 0.4891 0.4626 -0.8819 0.4524 -0.8319 0.4559 -0.8329 0.4561 0.5115 1.6828 0.7762 0.7628 0.7759 0.7848 0.7762 1.6794 0.7772 1.7279 0.7684 0.7847 0.7694 1.6775 0.7792 1.7100 0.7749 1.7093 0.7748 0.7612 1.6828 0.7762 0.7628 0.7759 0.7848 0.7762 1.6794 0.7772 1.7279 0.7684 0.7847 0.7694 1.6775 0.7792 1.7100 0.7749 1.7093 0.7748 0.7612 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5908 0.5200 0.5175 0.1808 0.2386 0.7750 0.6319 0.1499 0.7750 0.7753 0.6325 0.2400 0.7673 0.7682 0.1496 0.7764 0.7741 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004551078 -458.019195878258 -0.02102 -0.27959 -0.30061 -0.12581 0.00835 -0.11746 -0.44770 0.00489 -0.44282 0.54795 1.39278 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7723,-.0975,-.1586;-1.7468,-.0404,.0666;-.3521,-.9723,.2147;1.9519,-3.9259,-1.4757;.9541,-2.6164,.216;1.5819,3.6729,-1.9106;.3826,1.9386,.6602;1.0732,1.8242,1.3179;-3.2952,-.0254,.4364;-3.9481,-.0254,-.2685;.7074,2.6115,.0163;-3.6378,.545,1.1295;.2869,-2.144,.768;-.2646,-2.8084,1.1875;2.1221,-3.3873,-.7;2.9274,-3.7261,-.3026;1.3484,3.7902,-.9875;1.1498,4.7217,-.8696;-.2644,.7489,.1758; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.2207320212 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.284e-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 0.008 sec Total time needed 0.011 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.7723,-.0975,-.1586;-1.7468,-.0404,.0666;-.3521,-.9723,.2147;1.9519,-3.9259,-1.4757;.9541,-2.6164,.216;1.5819,3.6729,-1.9106;.3826,1.9386,.6602;1.0732,1.8242,1.3179;-3.2952,-.0254,.4364;-3.9481,-.0254,-.2685;.7074,2.6115,.0163;-3.6378,.545,1.1295;.2869,-2.144,.768;-.2646,-2.8084,1.1875;2.1221,-3.3873,-.7;2.9274,-3.7261,-.3026;1.3484,3.7902,-.9875;1.1498,4.7217,-.8696;-.2644,.7489,.1758; 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