Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4927,-.7939,-.3661;.1394,-.8206,.9895;1.7951,-1.1966,-.5391;-.4145,-1.474,-1.1272;.4503,.6905,-.8277;1.213,1.1889,-.4289;-.4307,1.1866,-.6793;-1.9362,-.6667,1.1929;-1.7912,1.8076,-.383;-1.8153,2.5731,.1946;2.639,1.5603,.3565;3.2185,.923,-.0744;-2.2923,1.0898,.0753;2.5317,1.2198,1.2496;-2.7815,-.3355,.8651;-3.0328,-.9672,.1861; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.2280551310 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 2.057e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.057 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4927,-.7939,-.3661;.1394,-.8206,.9895;1.7951,-1.1966,-.5391;-.4145,-1.474,-1.1272;.4503,.6905,-.8277;1.213,1.1889,-.4289;-.4307,1.1866,-.6793;-1.9362,-.6667,1.1929;-1.7912,1.8076,-.383;-1.8153,2.5731,.1946;2.639,1.5603,.3565;3.2185,.923,-.0744;-2.2923,1.0898,.0753;2.5317,1.2198,1.2496;-2.7815,-.3355,.8651;-3.0328,-.9672,.1861; -629.11297350 456.22805513 -1085.34102863 -1781.82338413 696.48235550 -1254.48368482 625.37071132 2.00598407 35.999960783559 35.999960783559 71.999921567119 -39.206023536040 -3.288949734737 -42.494973270777 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 -681.7025 -681.4763 -681.4065 -531.7334 -531.7185 -531.0776 -531.0613 -192.2680 -35.6204 -34.3275 -34.2998 -32.0792 -31.5845 -31.2188 -30.7725 -18.1151 -17.6135 -17.3664 -17.0066 -16.7725 -15.9162 -15.2448 -14.9902 -13.8640 -13.5638 -13.1549 -12.8673 -12.5805 -12.5014 -11.9626 -11.8469 -11.5717 -11.4104 -11.2451 -10.9273 -10.6989 2.4287 2.8819 3.8373 4.7714 5.6538 6.0084 7.2427 7.7276 8.0830 8.3808 9.1383 9.9672 10.6204 13.1487 14.1708 15.1953 21.3864 22.2004 22.6541 23.1893 24.1770 24.4015 25.0043 25.5038 26.1509 26.4205 27.4357 27.9496 29.4338 29.7688 30.1121 30.3258 30.7755 30.9596 31.5680 32.0334 32.7569 33.0790 33.5297 33.7559 34.1093 34.5795 34.8740 35.0871 35.5348 36.1152 36.3862 37.0811 37.5329 37.9210 39.7638 40.1089 41.6794 45.1446 45.5522 45.7550 46.6321 46.9422 47.2148 47.3341 47.4953 47.6711 47.8240 47.9901 48.4953 48.6579 48.8488 48.9335 49.1756 51.8973 52.0707 52.5457 53.2234 56.2395 57.0106 58.2122 63.8331 65.2915 66.9538 67.6182 68.3686 69.1828 69.7097 71.7203 72.2340 73.0335 74.0072 77.8393 81.2580 88.5602 88.8364 89.6540 269.9309 687.1390 688.4720 693.1326 696.7899 890.6942 892.0050 900.1854 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.727538 -0.403558 -0.371463 -0.357907 -0.801216 0.499128 0.511811 0.462036 -0.865062 0.433960 -0.813349 0.455090 0.468085 0.448731 -0.838098 0.444274 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2725 9.4036 9.3715 9.3579 8.8012 0.5009 0.4882 0.5380 8.8651 0.5660 8.8133 0.5449 0.5319 0.5513 8.8381 0.5557 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7275 -0.4036 -0.3715 -0.3579 -0.8012 0.4991 0.5118 0.4620 -0.8651 0.4340 -0.8133 0.4551 0.4681 0.4487 -0.8381 0.4443 3.6271 1.0043 1.0380 1.0573 1.8415 0.7692 0.7632 0.7917 1.6890 0.7936 1.7465 0.7807 0.8041 0.7813 1.7173 0.7860 3.6271 1.0043 1.0380 1.0573 1.8415 0.7692 0.7632 0.7917 1.6890 0.7936 1.7465 0.7807 0.8041 0.7813 1.7173 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9027 0.9870 1.0144 0.6490 0.6063 0.5352 0.1617 0.2215 0.7291 0.7913 0.6398 0.7676 0.7788 0.1633 0.7837 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005500044 -629.061684989828 -4.41718 4.48815 0.07096 10.28455 -9.01654 1.26801 2.94326 -1.97554 0.96771 1.59667 4.05842 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4933,-.7946,-.3661;.1396,-.8219,.9893;1.7961,-1.1955,-.5391;-.4129,-1.4756,-1.1275;.4498,.6898,-.8278;1.2115,1.1888,-.4278;-.4316,1.1855,-.6806;-1.9366,-.6665,1.1936;-1.7909,1.8081,-.3825;-1.8134,2.5735,.1953;2.6383,1.5604,.3556;3.2193,.9236,-.0739;-2.292,1.0906,.0761;2.5301,1.2201,1.2489;-2.7821,-.3351,.8653;-3.0332,-.966,.1851; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.2127451176 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 2.055e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4933,-.7946,-.3661;.1396,-.8219,.9893;1.7961,-1.1955,-.5391;-.4129,-1.4756,-1.1275;.4498,.6898,-.8278;1.2115,1.1888,-.4278;-.4316,1.1855,-.6806;-1.9366,-.6665,1.1936;-1.7909,1.8081,-.3825;-1.8134,2.5735,.1953;2.6383,1.5604,.3556;3.2193,.9236,-.0739;-2.292,1.0906,.0761;2.5301,1.2201,1.2489;-2.7821,-.3351,.8653;-3.0332,-.966,.1851; -629.11294430 456.21274512 -1085.32568942 -1781.79352224 696.46783281 -1254.48285731 625.36991301 2.00598531 35.999960610394 35.999960610394 71.999921220788 -39.205964607294 -3.288946005659 -42.494910612953 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 -681.7031 -681.4742 -681.4059 -531.7341 -531.7166 -531.0800 -531.0593 -192.2667 -35.6211 -34.3277 -34.2999 -32.0791 -31.5835 -31.2156 -30.7712 -18.1145 -17.6133 -17.3650 -17.0088 -16.7702 -15.9170 -15.2452 -14.9903 -13.8638 -13.5624 -13.1539 -12.8673 -12.5797 -12.5014 -11.9626 -11.8462 -11.5712 -11.4100 -11.2450 -10.9269 -10.6985 2.4280 2.8795 3.8342 4.7718 5.6498 6.0080 7.2428 7.7267 8.0844 8.3805 9.1357 9.9687 10.6212 13.1513 14.1733 15.1987 21.3897 22.1979 22.6538 23.1873 24.1750 24.4023 25.0021 25.5051 26.1483 26.4143 27.4353 27.9483 29.4359 29.7681 30.1160 30.3251 30.7717 30.9550 31.5621 32.0301 32.7576 33.0780 33.5292 33.7536 34.1116 34.5775 34.8739 35.0863 35.5383 36.1130 36.3879 37.0840 37.5348 37.9241 39.7616 40.1120 41.6829 45.1482 45.5582 45.7591 46.6308 46.9449 47.2177 47.3361 47.4952 47.6706 47.8266 47.9900 48.4924 48.6586 48.8527 48.9297 49.1764 51.8993 52.0753 52.5464 53.2215 56.2387 57.0076 58.2152 63.8319 65.2759 66.9602 67.6203 68.3652 69.1841 69.7152 71.7151 72.2182 73.0329 74.0009 77.8478 81.2579 88.5631 88.8422 89.6583 269.9367 687.1368 688.4699 693.1304 696.7878 890.6978 892.0074 900.1886 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.727304 -0.403512 -0.371384 -0.357834 -0.801197 0.499145 0.511793 0.462020 -0.865100 0.433980 -0.813318 0.455102 0.468060 0.448694 -0.838031 0.444278 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2727 9.4035 9.3714 9.3578 8.8012 0.5009 0.4882 0.5380 8.8651 0.5660 8.8133 0.5449 0.5319 0.5513 8.8380 0.5557 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7273 -0.4035 -0.3714 -0.3578 -0.8012 0.4991 0.5118 0.4620 -0.8651 0.4340 -0.8133 0.4551 0.4681 0.4487 -0.8380 0.4443 3.6274 1.0044 1.0380 1.0574 1.8415 0.7691 0.7633 0.7917 1.6890 0.7936 1.7465 0.7807 0.8042 0.7813 1.7174 0.7860 3.6274 1.0044 1.0380 1.0574 1.8415 0.7691 0.7633 0.7917 1.6890 0.7936 1.7465 0.7807 0.8042 0.7813 1.7174 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9028 0.9871 1.0145 0.6490 0.6063 0.5352 0.1617 0.2214 0.7291 0.7913 0.6398 0.7676 0.7788 0.1634 0.7837 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005499605 -629.061658885745 -4.42310 4.49318 0.07007 10.28970 -9.02037 1.26933 2.94488 -1.97606 0.96883 1.59835 4.06268 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4936,-.7949,-.3663;.1408,-.8222,.9893;1.7961,-1.1963,-.54;-.4132,-1.4756,-1.1271;.45,.6894,-.8278;1.2124,1.1883,-.4289;-.4309,1.1858,-.6792;-1.9367,-.6665,1.1936;-1.7906,1.8082,-.3826;-1.8138,2.5738,.1949;2.6376,1.5612,.3565;3.2178,.9245,-.0743;-2.292,1.0907,.0756;2.5299,1.2196,1.2494;-2.782,-.3347,.8651;-3.0339,-.9661,.1855; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.2041764411 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 2.055e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.039 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4936,-.7949,-.3663;.1408,-.8222,.9893;1.7961,-1.1963,-.54;-.4132,-1.4756,-1.1271;.45,.6894,-.8278;1.2124,1.1883,-.4289;-.4309,1.1858,-.6792;-1.9367,-.6665,1.1936;-1.7906,1.8082,-.3826;-1.8138,2.5738,.1949;2.6376,1.5612,.3565;3.2178,.9245,-.0743;-2.292,1.0907,.0756;2.5299,1.2196,1.2494;-2.782,-.3347,.8651;-3.0339,-.9661,.1855; -629.11296108 456.20417644 -1085.31713752 -1781.77698507 696.45984755 -1254.48339180 625.37043072 2.00598450 35.999960060867 35.999960060867 71.999920121735 -39.205936839248 -3.288942427137 -42.494879266384 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 -681.6995 -681.4765 -681.4041 -531.7326 -531.7198 -531.0753 -531.0700 -192.2650 -35.6205 -34.3277 -34.2987 -32.0795 -31.5845 -31.2170 -30.7711 -18.1136 -17.6135 -17.3661 -17.0071 -16.7732 -15.9165 -15.2447 -14.9900 -13.8633 -13.5636 -13.1539 -12.8658 -12.5807 -12.5009 -11.9619 -11.8461 -11.5709 -11.4092 -11.2451 -10.9274 -10.6997 2.4273 2.8794 3.8336 4.7701 5.6474 6.0084 7.2432 7.7283 8.0841 8.3809 9.1376 9.9706 10.6216 13.1534 14.1745 15.2005 21.3893 22.1988 22.6555 23.1888 24.1775 24.4013 25.0026 25.5039 26.1491 26.4133 27.4341 27.9468 29.4323 29.7685 30.1136 30.3274 30.7739 30.9526 31.5633 32.0343 32.7564 33.0762 33.5292 33.7550 34.1121 34.5771 34.8748 35.0869 35.5375 36.1121 36.3882 37.0832 37.5350 37.9209 39.7611 40.1108 41.6803 45.1484 45.5593 45.7597 46.6317 46.9419 47.2162 47.3342 47.4965 47.6723 47.8251 47.9899 48.4942 48.6572 48.8549 48.9322 49.1791 51.9000 52.0740 52.5461 53.2238 56.2394 57.0131 58.2162 63.8304 65.2693 66.9588 67.6226 68.3681 69.1892 69.7149 71.7162 72.2146 73.0354 74.0057 77.8502 81.2605 88.5654 88.8433 89.6598 269.9389 687.1342 688.4664 693.1298 696.7923 890.7008 892.0079 900.1916 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.727207 -0.403491 -0.371360 -0.357791 -0.801218 0.499097 0.511802 0.462049 -0.865076 0.433966 -0.813318 0.455088 0.468069 0.448729 -0.838074 0.444321 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2728 9.4035 9.3714 9.3578 8.8012 0.5009 0.4882 0.5380 8.8651 0.5660 8.8133 0.5449 0.5319 0.5513 8.8381 0.5557 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7272 -0.4035 -0.3714 -0.3578 -0.8012 0.4991 0.5118 0.4620 -0.8651 0.4340 -0.8133 0.4551 0.4681 0.4487 -0.8381 0.4443 3.6275 1.0044 1.0381 1.0574 1.8415 0.7692 0.7633 0.7916 1.6890 0.7936 1.7465 0.7807 0.8042 0.7813 1.7173 0.7859 3.6275 1.0044 1.0381 1.0574 1.8415 0.7692 0.7633 0.7916 1.6890 0.7936 1.7465 0.7807 0.8042 0.7813 1.7173 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9030 0.9871 1.0145 0.6490 0.6063 0.5352 0.1617 0.2215 0.7292 0.7913 0.6398 0.7676 0.7788 0.1633 0.7836 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005499324 -629.061687442382 -4.42588 4.49456 0.06868 10.29183 -9.02335 1.26848 2.94554 -1.97727 0.96827 1.59728 4.05996 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4935,-.7952,-.3665;.1396,-.8223,.9889;1.7963,-1.1964,-.5391;-.4126,-1.4761,-1.128;.4499,.6892,-.8281;1.212,1.1882,-.4289;-.4311,1.1855,-.68;-1.9363,-.6665,1.1931;-1.7905,1.8083,-.3822;-1.813,2.574,.1952;2.6372,1.5612,.3562;3.2174,.9242,-.0741;-2.2918,1.091,.0765;2.5298,1.2206,1.2495;-2.7817,-.3348,.8655;-3.0336,-.9657,.1857; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.2074330162 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 2.055e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.034 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4935,-.7952,-.3665;.1396,-.8223,.9889;1.7963,-1.1964,-.5391;-.4126,-1.4761,-1.128;.4499,.6892,-.8281;1.212,1.1882,-.4289;-.4311,1.1855,-.68;-1.9363,-.6665,1.1931;-1.7905,1.8083,-.3822;-1.813,2.574,.1952;2.6372,1.5612,.3562;3.2174,.9242,-.0741;-2.2918,1.091,.0765;2.5298,1.2206,1.2495;-2.7817,-.3348,.8655;-3.0336,-.9657,.1857; -629.11297253 456.20743302 -1085.32040555 -1781.78231960 696.46191406 -1254.48400253 625.37102999 2.00598356 35.999960834628 35.999960834628 71.999921669256 -39.205995701957 -3.288948938685 -42.494944640642 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 -681.7039 -681.4747 -681.4047 -531.7329 -531.7195 -531.0798 -531.0648 -192.2659 -35.6209 -34.3280 -34.2993 -32.0796 -31.5850 -31.2185 -30.7731 -18.1136 -17.6138 -17.3662 -17.0090 -16.7744 -15.9171 -15.2451 -14.9901 -13.8644 -13.5640 -13.1545 -12.8673 -12.5807 -12.5014 -11.9625 -11.8462 -11.5716 -11.4098 -11.2455 -10.9280 -10.7003 2.4275 2.8796 3.8344 4.7707 5.6509 6.0094 7.2430 7.7269 8.0836 8.3807 9.1370 9.9696 10.6208 13.1520 14.1736 15.1988 21.3895 22.1993 22.6557 23.1883 24.1757 24.4010 25.0024 25.5041 26.1490 26.4151 27.4348 27.9475 29.4330 29.7688 30.1130 30.3260 30.7740 30.9556 31.5654 32.0314 32.7575 33.0770 33.5282 33.7530 34.1122 34.5773 34.8757 35.0869 35.5366 36.1109 36.3882 37.0837 37.5345 37.9215 39.7622 40.1118 41.6814 45.1482 45.5570 45.7583 46.6314 46.9423 47.2152 47.3344 47.4950 47.6706 47.8247 47.9892 48.4927 48.6578 48.8533 48.9313 49.1790 51.8985 52.0737 52.5466 53.2232 56.2347 57.0077 58.2136 63.8310 65.2810 66.9568 67.6206 68.3672 69.1889 69.7135 71.7171 72.2253 73.0374 74.0005 77.8477 81.2574 88.5645 88.8416 89.6579 269.9368 687.1363 688.4704 693.1292 696.7895 890.6970 892.0065 900.1886 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.727304 -0.403485 -0.371374 -0.357787 -0.801243 0.499100 0.511781 0.462031 -0.865093 0.433978 -0.813314 0.455112 0.468073 0.448712 -0.838090 0.444294 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2727 9.4035 9.3714 9.3578 8.8012 0.5009 0.4882 0.5380 8.8651 0.5660 8.8133 0.5449 0.5319 0.5513 8.8381 0.5557 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7273 -0.4035 -0.3714 -0.3578 -0.8012 0.4991 0.5118 0.4620 -0.8651 0.4340 -0.8133 0.4551 0.4681 0.4487 -0.8381 0.4443 3.6274 1.0044 1.0381 1.0574 1.8415 0.7692 0.7633 0.7917 1.6890 0.7936 1.7465 0.7807 0.8041 0.7813 1.7173 0.7859 3.6274 1.0044 1.0381 1.0574 1.8415 0.7692 0.7633 0.7917 1.6890 0.7936 1.7465 0.7807 0.8041 0.7813 1.7173 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9029 0.9871 1.0146 0.6489 0.6062 0.5352 0.1618 0.2214 0.7291 0.7913 0.6398 0.7676 0.7788 0.1633 0.7837 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005499440 -629.061691136127 -4.42471 4.49477 0.07006 10.29427 -9.02442 1.26986 2.94672 -1.97847 0.96825 1.59842 4.06286 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4935,-.7952,-.3665;.1396,-.8223,.9889;1.7963,-1.1964,-.5391;-.4126,-1.4761,-1.128;.4499,.6892,-.8281;1.212,1.1882,-.4289;-.4311,1.1855,-.68;-1.9363,-.6665,1.1931;-1.7905,1.8083,-.3822;-1.813,2.574,.1952;2.6372,1.5612,.3562;3.2174,.9242,-.0741;-2.2918,1.091,.0765;2.5298,1.2206,1.2495;-2.7817,-.3348,.8655;-3.0336,-.9657,.1857; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 456.2074330162 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 2.055e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4935,-.7952,-.3665;.1396,-.8223,.9889;1.7963,-1.1964,-.5391;-.4126,-1.4761,-1.128;.4499,.6892,-.8281;1.212,1.1882,-.4289;-.4311,1.1855,-.68;-1.9363,-.6665,1.1931;-1.7905,1.8083,-.3822;-1.813,2.574,.1952;2.6372,1.5612,.3562;3.2174,.9242,-.0741;-2.2918,1.091,.0765;2.5298,1.2206,1.2495;-2.7817,-.3348,.8655;-3.0336,-.9657,.1857; -629.11295375 456.20743302 -1085.32038676 -1781.78210682 696.46172006 -1254.48371801 625.37076427 2.00598395 35.999960840446 35.999960840446 71.999921680891 -39.206032652831 -3.288950106057 -42.494982758888 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 0.0000 -681.7004 -681.4767 -681.4048 -531.7332 -531.7193 -531.0766 -531.0643 -192.2664 -35.6208 -34.3281 -34.2992 -32.0797 -31.5848 -31.2177 -30.7720 -18.1136 -17.6139 -17.3663 -17.0079 -16.7737 -15.9169 -15.2451 -14.9903 -13.8640 -13.5637 -13.1541 -12.8668 -12.5806 -12.5013 -11.9624 -11.8464 -11.5712 -11.4098 -11.2454 -10.9272 -10.6994 2.4275 2.8800 3.8350 4.7704 5.6513 6.0093 7.2430 7.7272 8.0837 8.3808 9.1372 9.9698 10.6207 13.1519 14.1732 15.1987 21.3897 22.1994 22.6560 23.1885 24.1760 24.4013 25.0028 25.5040 26.1495 26.4156 27.4350 27.9480 29.4329 29.7689 30.1128 30.3262 30.7745 30.9558 31.5657 32.0323 32.7576 33.0772 33.5282 33.7534 34.1126 34.5772 34.8754 35.0872 35.5367 36.1111 36.3880 37.0838 37.5342 37.9213 39.7625 40.1120 41.6816 45.1483 45.5569 45.7583 46.6315 46.9425 47.2156 47.3344 47.4955 47.6709 47.8252 47.9897 48.4934 48.6583 48.8532 48.9321 49.1790 51.8986 52.0740 52.5467 53.2237 56.2344 57.0080 58.2134 63.8308 65.2815 66.9568 67.6204 68.3682 69.1887 69.7134 71.7170 72.2258 73.0373 74.0015 77.8479 81.2573 88.5650 88.8412 89.6575 269.9364 687.1370 688.4710 693.1307 696.7898 890.6987 892.0055 900.1891 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.727321 -0.403472 -0.371391 -0.357780 -0.801254 0.499102 0.511783 0.462036 -0.865076 0.433972 -0.813313 0.455114 0.468057 0.448712 -0.838093 0.444284 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2727 9.4035 9.3714 9.3578 8.8013 0.5009 0.4882 0.5380 8.8651 0.5660 8.8133 0.5449 0.5319 0.5513 8.8381 0.5557 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7273 -0.4035 -0.3714 -0.3578 -0.8013 0.4991 0.5118 0.4620 -0.8651 0.4340 -0.8133 0.4551 0.4681 0.4487 -0.8381 0.4443 3.6274 1.0044 1.0380 1.0575 1.8414 0.7692 0.7633 0.7917 1.6890 0.7936 1.7465 0.7807 0.8042 0.7813 1.7173 0.7859 3.6274 1.0044 1.0380 1.0575 1.8414 0.7692 0.7633 0.7917 1.6890 0.7936 1.7465 0.7807 0.8042 0.7813 1.7173 0.7859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9029 0.9871 1.0146 0.6489 0.6062 0.5353 0.1618 0.2214 0.7291 0.7913 0.6399 0.7676 0.7788 0.1633 0.7837 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 12 14 14 15 -0.005499440 -629.061672351179 -4.42471 4.49481 0.07010 10.29427 -9.02446 1.26981 2.94672 -1.97844 0.96828 1.59840 4.06282