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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0439,.7845,.4811;-.452,.2276,1.6547;-.1386,2.1638,.466;1.3812,.4733,.3035;-.7755,.2035,-.6506;-1.0757,-.7838,-.5782;-.4747,.4578,-1.5896;.3433,3.2634,-1.0655;-.1787,-4.3699,1.4139;2.1064,-1.4868,1.9803;.0361,1.0229,-2.9153;.1582,1.9837,-2.7244;-1.5636,-2.1606,-.4647;-.9354,-2.7642,.0204;.91,.6809,-3.1186;-2.3931,-2.175,.0202;.1306,-3.6391,.8762;.6377,-3.0456,1.4783;.3505,3.5197,-1.9984;-.4135,4.0886,-2.1113;1.3679,-1.8677,2.4632;.7202,-1.1517,2.484; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 664.9889072060 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 2.101e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0439,.7845,.4811;-.452,.2276,1.6547;-.1386,2.1638,.466;1.3812,.4733,.3035;-.7755,.2035,-.6506;-1.0757,-.7838,-.5782;-.4747,.4578,-1.5896;.3433,3.2634,-1.0655;-.1787,-4.3699,1.4139;2.1064,-1.4868,1.9803;.0361,1.0229,-2.9153;.1582,1.9837,-2.7244;-1.5636,-2.1606,-.4647;-.9354,-2.7642,.0204;.91,.6809,-3.1186;-2.3931,-2.175,.0202;.1306,-3.6391,.8762;.6377,-3.0456,1.4783;.3505,3.5197,-1.9984;-.4135,4.0886,-2.1113;1.3679,-1.8677,2.4632;.7202,-1.1517,2.484; -781.68865133 664.98890721 -1446.67755854 -2409.07058470 962.39302617 -1558.70707954 777.01842821 2.00601044 45.999986344118 45.999986344118 91.999972688235 -49.234289456627 -4.185678283015 -53.419967739642 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6526 -681.6036 -681.3981 -531.2276 -530.8702 -530.8615 -530.8205 -530.6714 -530.4587 -192.2139 -35.6056 -34.3760 -34.2072 -31.6147 -31.0661 -30.8894 -30.6947 -30.5010 -30.1942 -17.7851 -17.7102 -16.8566 -16.8487 -16.6331 -16.4552 -16.3669 -15.8871 -15.1921 -15.0027 -13.7451 -13.3481 -13.1420 -12.9069 -12.6351 -12.4769 -12.2796 -12.1660 -11.9066 -11.7423 -11.4243 -11.1563 -10.7536 -10.6445 -10.5005 -10.4263 -10.2710 2.7696 3.0450 3.8192 4.0288 4.3526 5.7326 6.0597 6.7209 7.6461 7.9075 8.0966 8.5873 8.9242 9.2785 9.9797 10.6592 11.3426 13.2776 14.2646 15.1310 21.8083 22.3409 22.6253 22.7988 23.3994 23.7948 23.8907 24.7466 24.9124 25.5312 25.5987 26.1687 26.3931 26.7479 27.0787 27.9641 28.0915 28.5906 29.6799 30.3040 30.4634 31.0942 31.2214 31.3146 31.6553 32.0365 32.3933 32.4436 32.8109 33.0165 33.3108 33.5231 33.7264 33.9405 34.4051 34.8132 35.1227 35.6251 36.5953 36.7713 37.4105 37.5751 38.0463 40.1133 40.6908 41.4205 42.0284 45.2859 45.7656 46.1799 46.9696 47.5003 47.5195 47.7066 47.7926 47.9171 48.0664 48.1189 48.2349 48.3183 48.5501 48.5753 48.6724 48.9708 49.1184 49.2276 49.5838 49.6092 49.7058 51.9560 52.0731 52.8111 52.8870 53.3454 53.7302 55.4039 56.5484 59.9041 65.9346 66.1476 66.6182 67.5013 68.0860 68.8141 69.2930 69.5397 70.0120 72.8764 73.1584 74.1155 74.5677 76.0495 76.8111 80.0920 82.1429 88.4301 89.1722 89.2548 270.3568 687.5333 688.4920 692.0068 693.8250 695.3703 698.1542 890.7503 891.3996 899.5203 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729819 -0.389896 -0.383107 -0.383648 -0.813586 0.523725 0.512914 0.467258 0.425057 0.442312 -0.861493 0.465950 -0.874691 0.478696 0.437519 0.433341 -0.875181 0.462254 -0.847633 0.432890 -0.847668 0.465169 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2702 9.3899 9.3831 9.3836 8.8136 0.4763 0.4871 0.5327 0.5749 0.5577 8.8615 0.5341 8.8747 0.5213 0.5625 0.5667 8.8752 0.5377 8.8476 0.5671 8.8477 0.5348 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7298 -0.3899 -0.3831 -0.3836 -0.8136 0.5237 0.5129 0.4673 0.4251 0.4423 -0.8615 0.4659 -0.8747 0.4787 0.4375 0.4333 -0.8752 0.4623 -0.8476 0.4329 -0.8477 0.4652 3.6242 1.0205 1.0323 1.0258 1.8153 0.7471 0.7600 0.7905 0.8005 0.7909 1.6987 0.8064 1.6814 0.7973 0.7902 0.7939 1.6597 0.8107 1.6958 0.7939 1.7071 0.7916 3.6242 1.0205 1.0323 1.0258 1.8153 0.7471 0.7600 0.7905 0.8005 0.7909 1.6987 0.8064 1.6814 0.7973 0.7902 0.7939 1.6597 0.8107 1.6958 0.7939 1.7071 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9118 0.9202 0.9771 0.7235 0.5046 0.5354 0.2345 0.2169 0.7108 0.7994 0.7813 0.6461 0.7889 0.1598 0.6119 0.7907 0.1820 0.6468 0.1636 0.7947 0.7202 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007837782 -781.620968323110 -1.66962 1.11443 -0.55519 -8.74578 8.21142 -0.53436 -6.40108 6.07943 -0.32165 0.83501 2.12243 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0433,.7836,.4805;-.4526,.2273,1.6541;-.139,2.1636,.4653;1.3808,.4719,.3028;-.7761,.2033,-.6516;-1.0754,-.784,-.5794;-.4741,.4578,-1.5903;.3428,3.2641,-1.065;-.1785,-4.372,1.4128;2.1064,-1.4878,1.9795;.038,1.0233,-2.9149;.16,1.984,-2.7238;-1.5645,-2.1613,-.4645;-.9352,-2.7659,.0174;.9123,.6821,-3.1178;-2.388,-2.1717,.0283;.1286,-3.6393,.8773;.6346,-3.0459,1.4803;.3504,3.5211,-1.9976;-.4165,4.0862,-2.1105;1.3669,-1.8663,2.4626;.721,-1.1486,2.4795; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 665.0217602735 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 2.102e-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 0.022 sec Total time needed 0.032 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0433,.7836,.4805;-.4526,.2273,1.6541;-.139,2.1636,.4653;1.3808,.4719,.3028;-.7761,.2033,-.6516;-1.0754,-.784,-.5794;-.4741,.4578,-1.5903;.3428,3.2641,-1.065;-.1785,-4.372,1.4128;2.1064,-1.4878,1.9795;.038,1.0233,-2.9149;.16,1.984,-2.7238;-1.5645,-2.1613,-.4645;-.9352,-2.7659,.0174;.9123,.6821,-3.1178;-2.388,-2.1717,.0283;.1286,-3.6393,.8773;.6346,-3.0459,1.4803;.3504,3.5211,-1.9976;-.4165,4.0862,-2.1105;1.3669,-1.8663,2.4626;.721,-1.1486,2.4795; -781.68869062 665.02176027 -1446.71045089 -2409.12469360 962.41424271 -1558.71008024 777.02138962 2.00600666 45.999985513667 45.999985513667 91.999971027334 -49.234621432423 -4.185693671072 -53.420315103495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6660 -681.6049 -681.4011 -531.2353 -530.8696 -530.8675 -530.8230 -530.6670 -530.4592 -192.2223 -35.6093 -34.3822 -34.2092 -31.6224 -31.0703 -30.8924 -30.6981 -30.5067 -30.1994 -17.7915 -17.7155 -16.8548 -16.8511 -16.6339 -16.4583 -16.3630 -15.8904 -15.1942 -15.0073 -13.7516 -13.3517 -13.1466 -12.9124 -12.6408 -12.4824 -12.2836 -12.1703 -11.9130 -11.7452 -11.4298 -11.1631 -10.7578 -10.6463 -10.5041 -10.4242 -10.2734 2.7705 3.0455 3.8271 4.0269 4.3554 5.7325 6.0643 6.7183 7.6423 7.9045 8.0910 8.5887 8.9218 9.2771 9.9757 10.6533 11.3343 13.2670 14.2563 15.1222 21.7962 22.3376 22.6207 22.7935 23.3975 23.7969 23.8854 24.7466 24.9094 25.5271 25.6081 26.1775 26.4014 26.7486 27.0788 27.9680 28.0972 28.5980 29.6775 30.3052 30.4632 31.0989 31.2163 31.3086 31.6617 32.0353 32.3924 32.4437 32.8076 33.0188 33.3094 33.5247 33.7336 33.9391 34.4032 34.8099 35.1216 35.6182 36.5881 36.7671 37.4069 37.5724 38.0438 40.1137 40.6865 41.4167 42.0193 45.2769 45.7522 46.1673 46.9664 47.4955 47.5145 47.7004 47.7905 47.9098 48.0563 48.1157 48.2364 48.3173 48.5461 48.5753 48.6689 48.9560 49.1126 49.2195 49.5841 49.6027 49.7135 51.9510 52.0686 52.8021 52.8886 53.3463 53.7312 55.3946 56.5401 59.8919 65.9589 66.1438 66.6243 67.4830 68.0832 68.8198 69.2958 69.5435 70.0011 72.8892 73.1589 74.1006 74.5638 76.0529 76.8143 80.0681 82.1350 88.4143 89.1614 89.2413 270.3396 687.5447 688.4968 692.0113 693.8206 695.3586 698.1458 890.7391 891.3864 899.5078 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730281 -0.389581 -0.383563 -0.383925 -0.813482 0.523627 0.513037 0.467175 0.425198 0.442099 -0.861447 0.465869 -0.874624 0.478781 0.437593 0.433364 -0.875524 0.462251 -0.847452 0.432793 -0.847745 0.465274 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2697 9.3896 9.3836 9.3839 8.8135 0.4764 0.4870 0.5328 0.5748 0.5579 8.8614 0.5341 8.8746 0.5212 0.5624 0.5666 8.8755 0.5377 8.8475 0.5672 8.8477 0.5347 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7303 -0.3896 -0.3836 -0.3839 -0.8135 0.5236 0.5130 0.4672 0.4252 0.4421 -0.8614 0.4659 -0.8746 0.4788 0.4376 0.4334 -0.8755 0.4623 -0.8475 0.4328 -0.8477 0.4653 3.6236 1.0210 1.0318 1.0255 1.8155 0.7473 0.7599 0.7906 0.8004 0.7911 1.6988 0.8065 1.6818 0.7972 0.7902 0.7938 1.6592 0.8107 1.6960 0.7939 1.7069 0.7916 3.6236 1.0210 1.0318 1.0255 1.8155 0.7473 0.7599 0.7906 0.8004 0.7911 1.6988 0.8065 1.6818 0.7972 0.7902 0.7938 1.6592 0.8107 1.6960 0.7939 1.7069 0.7916 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9120 0.9196 0.9767 0.7236 0.5049 0.5353 0.2344 0.2169 0.7109 0.7992 0.7815 0.6461 0.7889 0.1599 0.6123 0.7907 0.1816 0.6468 0.1635 0.7948 0.7199 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007840114 -781.620980134220 -1.66093 1.11190 -0.54903 -8.74211 8.20567 -0.53644 -6.39633 6.07387 -0.32246 0.83257 2.11624 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0418,.7814,.4776;-.4546,.2259,1.6504;-.1396,2.163,.4627;1.3797,.4682,.3003;-.7772,.203,-.6558;-1.0735,-.7844,-.5846;-.4716,.4585,-1.5936;.3422,3.267,-1.0633;-.1763,-4.3797,1.4111;2.1053,-1.4915,1.9772;.0453,1.0247,-2.9141;.1657,1.9854,-2.7225;-1.567,-2.1626,-.4609;-.9369,-2.7699,.0156;.9211,.686,-3.1146;-2.3772,-2.1598,.053;.1248,-3.6421,.8794;.6292,-3.0482,1.4824;.3483,3.5253,-1.9957;-.4275,4.079,-2.1071;1.3622,-1.8631,2.4603;.7209,-1.1406,2.4673; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 665.1326515035 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 2.108e-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 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0418,.7814,.4776;-.4546,.2259,1.6504;-.1396,2.163,.4627;1.3797,.4682,.3003;-.7772,.203,-.6558;-1.0735,-.7844,-.5846;-.4716,.4585,-1.5936;.3422,3.267,-1.0633;-.1763,-4.3797,1.4111;2.1053,-1.4915,1.9772;.0453,1.0247,-2.9141;.1657,1.9854,-2.7225;-1.567,-2.1626,-.4609;-.9369,-2.7699,.0156;.9211,.686,-3.1146;-2.3772,-2.1598,.053;.1248,-3.6421,.8794;.6292,-3.0482,1.4824;.3483,3.5253,-1.9957;-.4275,4.079,-2.1071;1.3622,-1.8631,2.4603;.7209,-1.1406,2.4673; -781.68881209 665.13265150 -1446.82146359 -2409.31979426 962.49833066 -1558.70922566 777.02041357 2.00600808 45.999984525653 45.999984525653 91.999969051307 -49.234358152012 -4.185673124951 -53.420031276963 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 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-11.4445 -11.1801 -10.7669 -10.6471 -10.5112 -10.4190 -10.2750 2.7691 3.0439 3.8371 4.0201 4.3559 5.7298 6.0744 6.7082 7.6307 7.8974 8.0755 8.5925 8.9139 9.2715 9.9693 10.6331 11.3155 13.2442 14.2326 15.1046 21.7636 22.3257 22.6105 22.7822 23.3971 23.8044 23.8721 24.7384 24.8965 25.5133 25.6232 26.1921 26.4230 26.7436 27.0798 27.9759 28.1026 28.6160 29.6701 30.3103 30.4611 31.0975 31.1999 31.2914 31.6767 32.0305 32.3879 32.4441 32.7965 33.0245 33.3059 33.5287 33.7530 33.9397 34.4046 34.8005 35.1170 35.5977 36.5672 36.7560 37.4008 37.5673 38.0303 40.1137 40.6728 41.4066 41.9926 45.2557 45.7247 46.1403 46.9596 47.4851 47.5034 47.6886 47.7846 47.9095 48.0371 48.1148 48.2392 48.3171 48.5389 48.5750 48.6641 48.9258 49.1022 49.2030 49.5695 49.5855 49.7419 51.9457 52.0548 52.7830 52.8906 53.3555 53.7329 55.3701 56.5205 59.8679 66.0100 66.1224 66.6437 67.4426 68.0718 68.7925 69.2684 69.5423 69.9746 72.9121 73.1516 74.0615 74.5563 76.0485 76.8142 79.9830 82.1241 88.3790 89.1278 89.2239 270.3039 687.5663 688.5037 692.0229 693.8044 695.3403 698.1230 890.7153 891.3586 899.4803 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.730897 -0.388803 -0.384487 -0.384458 -0.813136 0.523268 0.513368 0.467007 0.425488 0.441527 -0.861310 0.465745 -0.873810 0.478624 0.437811 0.433015 -0.876134 0.462203 -0.847022 0.432614 -0.848028 0.465623 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2691 9.3888 9.3845 9.3845 8.8131 0.4767 0.4866 0.5330 0.5745 0.5585 8.8613 0.5343 8.8738 0.5214 0.5622 0.5670 8.8761 0.5378 8.8470 0.5674 8.8480 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7309 -0.3888 -0.3845 -0.3845 -0.8131 0.5233 0.5134 0.4670 0.4255 0.4415 -0.8613 0.4657 -0.8738 0.4786 0.4378 0.4330 -0.8761 0.4622 -0.8470 0.4326 -0.8480 0.4656 3.6229 1.0224 1.0306 1.0249 1.8161 0.7478 0.7595 0.7908 0.8002 0.7915 1.6991 0.8066 1.6834 0.7973 0.7900 0.7939 1.6583 0.8108 1.6967 0.7940 1.7065 0.7915 3.6229 1.0224 1.0306 1.0249 1.8161 0.7478 0.7595 0.7908 0.8002 0.7915 1.6991 0.8066 1.6834 0.7973 0.7900 0.7939 1.6583 0.8108 1.6967 0.7940 1.7065 0.7915 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9122 0.9183 0.9759 0.7239 0.5058 0.5346 0.2342 0.2172 0.7110 0.7989 0.7821 0.6462 0.7887 0.1601 0.6134 0.7911 0.1808 0.6470 0.1634 0.7950 0.7187 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007846924 -781.620996685691 -1.63657 1.10634 -0.53023 -8.72899 8.19307 -0.53591 -6.36963 6.04867 -0.32096 0.81937 2.08267 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0419,.7815,.4757;-.4551,.2255,1.6481;-.1392,2.1627,.4614;1.3796,.4682,.2986;-.777,.2034,-.658;-1.0727,-.7839,-.5859;-.4702,.4585,-1.5957;.3422,3.2679,-1.0634;-.1756,-4.3831,1.4097;2.1043,-1.492,1.9767;.0488,1.0253,-2.9143;.167,1.9863,-2.7226;-1.5685,-2.1618,-.4572;-.9368,-2.7698,.0166;.9257,.6876,-3.1124;-2.3755,-2.1554,.0626;.1257,-3.6445,.8792;.6277,-3.0501,1.4838;.3457,3.5263,-1.9958;-.4319,4.0775,-2.1058;1.3606,-1.8632,2.4589;.7185,-1.1415,2.4651; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 665.1802474756 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 2.109e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0419,.7815,.4757;-.4551,.2255,1.6481;-.1392,2.1627,.4614;1.3796,.4682,.2986;-.777,.2034,-.658;-1.0727,-.7839,-.5859;-.4702,.4585,-1.5957;.3422,3.2679,-1.0634;-.1756,-4.3831,1.4097;2.1043,-1.492,1.9767;.0488,1.0253,-2.9143;.167,1.9863,-2.7226;-1.5685,-2.1618,-.4572;-.9368,-2.7698,.0166;.9257,.6876,-3.1124;-2.3755,-2.1554,.0626;.1257,-3.6445,.8792;.6277,-3.0501,1.4838;.3457,3.5263,-1.9958;-.4319,4.0775,-2.1058;1.3606,-1.8632,2.4589;.7185,-1.1415,2.4651; -781.68884688 665.18024748 -1446.86909436 -2409.41227616 962.54318180 -1558.70848308 777.01963620 2.00600913 45.999985547617 45.999985547617 91.999971095234 -49.234226426313 -4.185678745366 -53.419905171679 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 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1.8164 0.7478 0.7594 0.7907 0.8003 0.7914 1.6992 0.8066 1.6835 0.7974 0.7900 0.7940 1.6583 0.8108 1.6967 0.7940 1.7062 0.7915 3.6236 1.0223 1.0310 1.0251 1.8164 0.7478 0.7594 0.7907 0.8003 0.7914 1.6992 0.8066 1.6835 0.7974 0.7900 0.7940 1.6583 0.8108 1.6967 0.7940 1.7062 0.7915 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9119 0.9187 0.9762 0.7240 0.5061 0.5345 0.2339 0.2173 0.7110 0.7990 0.7820 0.6461 0.7887 0.1601 0.6136 0.7911 0.1807 0.6471 0.1633 0.7950 0.7186 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007848797 -781.620999369833 -1.63447 1.10774 -0.52673 -8.72821 8.19540 -0.53281 -6.35071 6.03458 -0.31613 0.81318 2.06695 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 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0419,.7815,.4757;-.4551,.2255,1.6481;-.1392,2.1627,.4614;1.3796,.4682,.2986;-.777,.2034,-.658;-1.0727,-.7839,-.5859;-.4702,.4585,-1.5957;.3422,3.2679,-1.0634;-.1756,-4.3831,1.4097;2.1043,-1.492,1.9767;.0488,1.0253,-2.9143;.167,1.9863,-2.7226;-1.5685,-2.1618,-.4572;-.9368,-2.7698,.0166;.9257,.6876,-3.1124;-2.3755,-2.1554,.0626;.1257,-3.6445,.8792;.6277,-3.0501,1.4838;.3457,3.5263,-1.9958;-.4319,4.0775,-2.1058;1.3606,-1.8632,2.4589;.7185,-1.1415,2.4651; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 665.1802474756 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 2.109e-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 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.0419,.7815,.4757;-.4551,.2255,1.6481;-.1392,2.1627,.4614;1.3796,.4682,.2986;-.777,.2034,-.658;-1.0727,-.7839,-.5859;-.4702,.4585,-1.5957;.3422,3.2679,-1.0634;-.1756,-4.3831,1.4097;2.1043,-1.492,1.9767;.0488,1.0253,-2.9143;.167,1.9863,-2.7226;-1.5685,-2.1618,-.4572;-.9368,-2.7698,.0166;.9257,.6876,-3.1124;-2.3755,-2.1554,.0626;.1257,-3.6445,.8792;.6277,-3.0501,1.4838;.3457,3.5263,-1.9958;-.4319,4.0775,-2.1058;1.3606,-1.8632,2.4589;.7185,-1.1415,2.4651; -781.68884752 665.18024748 -1446.86909499 -2409.41236427 962.54326928 -1558.70853713 777.01968962 2.00600906 45.999985546606 45.999985546606 91.999971093213 -49.234227656169 -4.185678870040 -53.419906526209 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 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