Orca 6.0.1 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 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 C P C C C C C C C C C C C C P C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 494.33272199999965 AuxInfo=1/0/N:6,12,36,5,7,11,13,35,37,4,8,10,14,34,38,3,9,1,2;19,25,31,18,20,24,26,30,32,17,21,23,27,29,33,16,22,28,15/E:2*(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:68nC3PC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;;s15;s16;s17;s18;s19;s16s20;s15;s22;s23;s24;s25;s22s26;s15;s28;s29;s30;s31;s28s32;s1;s34;s35;s36;s1s37;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:-1.7271,.2241,-1.6284;-1.1315,.0025,.0426;-1.6323,-1.5742,.7179;-2.5049,-2.3837,-.0095;-2.898,-3.6051,.514;-2.4254,-4.0181,1.7505;-1.5649,-3.2058,2.4804;-1.1668,-1.9827,1.9736;-1.6215,1.3591,1.0973;-1.2041,2.6629,.804;-1.6024,3.7043,1.6212;-2.4166,3.4573,2.7209;-2.841,2.1675,3.0022;-2.4468,1.1124,2.1947;1.1326,-.0007,-.043;1.6213,-1.3586,-1.0968;1.204,-2.6624,-.8035;1.6001,-3.7034,-1.6224;2.4116,-3.456,-2.724;2.8358,-2.1662,-3.0054;2.4439,-1.1115,-2.1963;1.639,1.5743,-.7184;2.5259,2.3739,.0025;2.9269,3.592,-.5229;2.4481,4.0113,-1.7548;1.5731,3.2088,-2.4784;1.167,1.9891,-1.9697;1.7231,-.2214,1.6296;1.3319,.6683,2.6375;1.8032,.4864,3.9244;2.6644,-.5671,4.2103;3.0638,-1.4377,3.2077;2.5958,-1.272,1.9137;-1.3298,-.6562,-2.642;-1.8092,-.4743,-3.9259;-2.6847,.5696,-4.2032;-3.0896,1.4311,-3.195;-2.6135,1.2655,-1.904;-2.889,-2.0704,-.9707;-3.5802,-4.2306,-.0447;-2.7359,-4.9722,2.1546;-1.21,-3.5236,3.451;-.5098,-1.3546,2.5607;-.5831,2.8738,-.0563;-1.2847,4.713,1.3962;-2.7287,4.2768,3.3541;-3.4866,1.9791,3.8486;-2.7935,.1132,2.4202;.5852,-2.8738,.0581;1.2827,-4.7121,-1.3973;2.7218,-4.2752,-3.3585;3.4795,-1.9774,-3.8533;2.7901,-.1122,-2.4222;2.9151,2.0558,.96;3.62,4.2099,.0308;2.7647,4.9627,-2.1604;1.2131,3.5315,-3.4454;.4988,1.3685,-2.552;.676,1.5022,2.4264;1.506,1.1723,4.7055;3.0328,-.7018,5.2183;3.7464,-2.2464,3.4288;2.9224,-1.9517,1.1389;-.6619,-1.4825,-2.4383;-1.5068,-1.1529,-4.7115;-3.0594,.7042,-5.2089;-3.7826,2.2327,-3.4095;-2.944,1.9386,-1.125; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 2196 RIJ-COSX (HFX calculated with COS-X)) on IntName C36H30P2_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 274 Dim 3092 ENuc 4684.0059988792 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 6 15 6 6 6 6 6 6 6 6 6 6 6 6 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 494.33272199999965 AuxInfo=1/0/N:6,12,36,5,7,11,13,35,37,4,8,10,14,34,38,3,9,1,2;19,25,31,18,20,24,26,30,32,17,21,23,27,29,33,16,22,28,15/E:2*(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:68nC3PC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;;s15;s16;s17;s18;s19;s16s20;s15;s22;s23;s24;s25;s22s26;s15;s28;s29;s30;s31;s28s32;s1;s34;s35;s36;s1s37;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:-1.7271,.2241,-1.6284;-1.1315,.0025,.0426;-1.6323,-1.5742,.7179;-2.5049,-2.3837,-.0095;-2.898,-3.6051,.514;-2.4254,-4.0181,1.7505;-1.5649,-3.2058,2.4804;-1.1668,-1.9827,1.9736;-1.6215,1.3591,1.0973;-1.2041,2.6629,.804;-1.6024,3.7043,1.6212;-2.4166,3.4573,2.7209;-2.841,2.1675,3.0022;-2.4468,1.1124,2.1947;1.1326,-.0007,-.043;1.6213,-1.3586,-1.0968;1.204,-2.6624,-.8035;1.6001,-3.7034,-1.6224;2.4116,-3.456,-2.724;2.8358,-2.1662,-3.0054;2.4439,-1.1115,-2.1963;1.639,1.5743,-.7184;2.5259,2.3739,.0025;2.9269,3.592,-.5229;2.4481,4.0113,-1.7548;1.5731,3.2088,-2.4784;1.167,1.9891,-1.9697;1.7231,-.2214,1.6296;1.3319,.6683,2.6375;1.8032,.4864,3.9244;2.6644,-.5671,4.2103;3.0638,-1.4377,3.2077;2.5958,-1.272,1.9137;-1.3298,-.6562,-2.642;-1.8092,-.4743,-3.9259;-2.6847,.5696,-4.2032;-3.0896,1.4311,-3.195;-2.6135,1.2655,-1.904;-2.889,-2.0704,-.9707;-3.5802,-4.2306,-.0447;-2.7359,-4.9722,2.1546;-1.21,-3.5236,3.451;-.5098,-1.3546,2.5607;-.5831,2.8738,-.0563;-1.2847,4.713,1.3962;-2.7287,4.2768,3.3541;-3.4866,1.9791,3.8486;-2.7935,.1132,2.4202;.5852,-2.8738,.0581;1.2827,-4.7121,-1.3973;2.7218,-4.2752,-3.3585;3.4795,-1.9774,-3.8533;2.7901,-.1122,-2.4222;2.9151,2.0558,.96;3.62,4.2099,.0308;2.7647,4.9627,-2.1604;1.2131,3.5315,-3.4454;.4988,1.3685,-2.552;.676,1.5022,2.4264;1.506,1.1723,4.7055;3.0328,-.7018,5.2183;3.7464,-2.2464,3.4288;2.9224,-1.9517,1.1389;-.6619,-1.4825,-2.4383;-1.5068,-1.1529,-4.7115;-3.0594,.7042,-5.2089;-3.7826,2.2327,-3.4095;-2.944,1.9386,-1.125; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 494.33272199999965 AuxInfo=1/0/N:6,12,36,5,7,11,13,35,37,4,8,10,14,34,38,3,9,1,2;19,25,31,18,20,24,26,30,32,17,21,23,27,29,33,16,22,28,15/E:2*(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:68nC3PC3C3C3C3C3C3C3C3C3C3C3C3PC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;;s15;s16;s17;s18;s19;s16s20;s15;s22;s23;s24;s25;s22s26;s15;s28;s29;s30;s31;s28s32;s1;s34;s35;s36;s1s37;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:-1.7271,.2241,-1.6284;-1.1315,.0025,.0426;-1.6323,-1.5742,.7179;-2.5049,-2.3837,-.0095;-2.898,-3.6051,.514;-2.4254,-4.0181,1.7505;-1.5649,-3.2058,2.4804;-1.1668,-1.9827,1.9736;-1.6215,1.3591,1.0973;-1.2041,2.6629,.804;-1.6024,3.7043,1.6212;-2.4166,3.4573,2.7209;-2.841,2.1675,3.0022;-2.4468,1.1124,2.1947;1.1326,-.0007,-.043;1.6213,-1.3586,-1.0968;1.204,-2.6624,-.8035;1.6001,-3.7034,-1.6224;2.4116,-3.456,-2.724;2.8358,-2.1662,-3.0054;2.4439,-1.1115,-2.1963;1.639,1.5743,-.7184;2.5259,2.3739,.0025;2.9269,3.592,-.5229;2.4481,4.0113,-1.7548;1.5731,3.2088,-2.4784;1.167,1.9891,-1.9697;1.7231,-.2214,1.6296;1.3319,.6683,2.6375;1.8032,.4864,3.9244;2.6644,-.5671,4.2103;3.0638,-1.4377,3.2077;2.5958,-1.272,1.9137;-1.3298,-.6562,-2.642;-1.8092,-.4743,-3.9259;-2.6847,.5696,-4.2032;-3.0896,1.4311,-3.195;-2.6135,1.2655,-1.904;-2.889,-2.0704,-.9707;-3.5802,-4.2306,-.0447;-2.7359,-4.9722,2.1546;-1.21,-3.5236,3.451;-.5098,-1.3546,2.5607;-.5831,2.8738,-.0563;-1.2847,4.713,1.3962;-2.7287,4.2768,3.3541;-3.4866,1.9791,3.8486;-2.7935,.1132,2.4202;.5852,-2.8738,.0581;1.2827,-4.7121,-1.3973;2.7218,-4.2752,-3.3585;3.4795,-1.9774,-3.8533;2.7901,-.1122,-2.4222;2.9151,2.0558,.96;3.62,4.2099,.0308;2.7647,4.9627,-2.1604;1.2131,3.5315,-3.4454;.4988,1.3685,-2.552;.676,1.5022,2.4264;1.506,1.1723,4.7055;3.0328,-.7018,5.2183;3.7464,-2.2464,3.4288;2.9224,-1.9517,1.1389;-.6619,-1.4825,-2.4383;-1.5068,-1.1529,-4.7115;-3.0594,.7042,-5.2089;-3.7826,2.2327,-3.4095;-2.944,1.9386,-1.125; -2067.43986461456052 4684.00599887922363 -6751.44590664561929 -12086.22961134941397 5334.78370470379468 -4130.72725497849569 2063.28739036393517 2.00201255252662 137.000140307433 137.000140307433 274.000280614865 -75.294730391266 -5.111254820848 -80.405985212114 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-14.5836 -14.4792 -14.3542 -14.2479 -14.2444 -14.2079 -14.2044 -14.1290 -5.9790 -5.2397 -5.2367 -4.7523 -4.7413 -4.5171 -4.3181 -4.1861 -3.9138 -3.8990 -3.5911 2.0000000 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 C P C C C C C C C C C C C C P C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.110193 0.531005 0.113569 -0.084984 -0.136944 -0.087486 -0.121377 -0.166978 0.123349 -0.166578 -0.119840 -0.088683 -0.135890 -0.091293 0.535010 0.123209 -0.163350 -0.125378 -0.091112 -0.130082 -0.093512 0.107088 -0.083883 -0.135760 -0.088082 -0.121585 -0.163988 0.102724 -0.160104 -0.119007 -0.088084 -0.134471 -0.081541 -0.158650 -0.115479 -0.089767 -0.131727 -0.089017 0.119900 0.143262 0.141300 0.138141 0.098567 0.094669 0.138961 0.138984 0.141275 0.116508 0.093484 0.139075 0.139017 0.141345 0.117357 0.119242 0.145296 0.141777 0.139008 0.100054 0.097708 0.138166 0.139997 0.143061 0.116327 0.096509 0.140045 0.140361 0.142503 0.116584 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 C P C C C C C C C C C C C C P C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194965 0.763190 -0.195769 0.083814 0.108747 0.127527 0.100225 0.063542 -0.195801 0.063636 0.100234 0.127719 0.108882 0.083815 0.763182 -0.195719 0.063603 0.100249 0.127726 0.108802 0.083827 -0.195770 0.083841 0.108908 0.127609 0.100223 0.063503 -0.195076 0.063312 0.100134 0.127503 0.109094 0.084233 0.063125 0.100078 0.127553 0.109211 0.084327 -0.042561 -0.040431 -0.035633 -0.042155 -0.048667 -0.049005 -0.042126 -0.035628 -0.040426 -0.042518 -0.048912 -0.042139 -0.035627 -0.040436 -0.042521 -0.042467 -0.040399 -0.035626 -0.042146 -0.048970 -0.049068 -0.042182 -0.035648 -0.040437 -0.042634 -0.049182 -0.042182 -0.035626 -0.040401 -0.042521 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 C P C C C C C C C C C C C C P C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 5.8898 14.4690 5.8864 6.0850 6.1369 6.0875 6.1214 6.1670 5.8767 6.1666 6.1198 6.0887 6.1359 6.0913 14.4650 5.8768 6.1634 6.1254 6.0911 6.1301 6.0935 5.8929 6.0839 6.1358 6.0881 6.1216 6.1640 5.8973 6.1601 6.1190 6.0881 6.1345 6.0815 6.1586 6.1155 6.0898 6.1317 6.0890 0.8801 0.8567 0.8587 0.8619 0.9014 0.9053 0.8610 0.8610 0.8587 0.8835 0.9065 0.8609 0.8610 0.8587 0.8826 0.8808 0.8547 0.8582 0.8610 0.8999 0.9023 0.8618 0.8600 0.8569 0.8837 0.9035 0.8600 0.8596 0.8575 0.8834 6.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1102 0.5310 0.1136 -0.0850 -0.1369 -0.0875 -0.1214 -0.1670 0.1233 -0.1666 -0.1198 -0.0887 -0.1359 -0.0913 0.5350 0.1232 -0.1634 -0.1254 -0.0911 -0.1301 -0.0935 0.1071 -0.0839 -0.1358 -0.0881 -0.1216 -0.1640 0.1027 -0.1601 -0.1190 -0.0881 -0.1345 -0.0815 -0.1586 -0.1155 -0.0898 -0.1317 -0.0890 0.1199 0.1433 0.1413 0.1381 0.0986 0.0947 0.1390 0.1390 0.1413 0.1165 0.0935 0.1391 0.1390 0.1413 0.1174 0.1192 0.1453 0.1418 0.1390 0.1001 0.0977 0.1382 0.1400 0.1431 0.1163 0.0965 0.1400 0.1404 0.1425 0.1166 3.5700 4.1133 3.5577 3.7039 3.7754 3.8259 3.8318 3.7765 3.5497 3.7838 3.8262 3.8321 3.7830 3.7212 4.1051 3.5443 3.7738 3.8272 3.8329 3.7846 3.7196 3.5697 3.7092 3.7745 3.8284 3.8299 3.7647 3.5791 3.7621 3.8355 3.8290 3.7774 3.7096 3.7785 3.8323 3.8302 3.7732 3.7209 1.0067 0.9696 0.9707 0.9734 1.0026 1.0005 0.9725 0.9721 0.9706 1.0081 1.0072 0.9721 0.9725 0.9708 1.0075 1.0074 0.9682 0.9703 0.9730 1.0038 1.0059 0.9739 0.9715 0.9694 1.0072 1.0092 0.9726 0.9716 0.9694 1.0059 3.5700 4.1133 3.5577 3.7039 3.7754 3.8259 3.8318 3.7765 3.5497 3.7838 3.8262 3.8321 3.7830 3.7212 4.1051 3.5443 3.7738 3.8272 3.8329 3.7846 3.7196 3.5697 3.7092 3.7745 3.8284 3.8299 3.7647 3.5791 3.7621 3.8355 3.8290 3.7774 3.7096 3.7785 3.8323 3.8302 3.7732 3.7209 1.0067 0.9696 0.9707 0.9734 1.0026 1.0005 0.9725 0.9721 0.9706 1.0081 1.0072 0.9721 0.9725 0.9708 1.0075 1.0074 0.9682 0.9703 0.9730 1.0038 1.0059 0.9739 0.9715 0.9694 1.0072 1.0092 0.9726 0.9716 0.9694 1.0059 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0586 1.1476 1.2481 1.0644 1.0480 0.6926 1.2435 1.1364 1.3381 0.9678 1.3521 0.9629 1.3394 0.9620 1.4245 0.9588 0.9883 1.1371 1.2507 1.4195 0.9910 1.3370 0.9584 1.3567 0.9627 1.3361 0.9629 0.9699 1.0408 1.0553 1.0615 1.1374 1.2483 1.4203 0.9893 1.3398 0.9585 1.3564 0.9628 1.3392 0.9627 0.9696 1.2534 1.1375 1.3331 0.9668 1.3528 0.9633 1.3387 0.9615 1.4205 0.9600 0.9885 1.1426 1.2460 1.4154 0.9895 1.3422 0.9590 1.3510 0.9628 1.3354 0.9637 0.9683 1.4172 0.9870 1.3427 0.9582 1.3470 0.9634 1.3373 0.9638 0.9684 0 1 0 33 0 37 1 2 1 8 1 14 2 3 2 7 3 4 3 38 4 5 4 39 5 6 5 40 6 7 6 41 7 42 8 9 8 13 9 10 9 43 10 11 10 44 11 12 11 45 12 13 12 46 13 47 14 15 14 21 14 27 15 16 15 20 16 17 16 48 17 18 17 49 18 19 18 50 19 20 19 51 20 52 21 22 21 26 22 23 22 53 23 24 23 54 24 25 24 55 25 26 25 56 26 57 27 28 27 32 28 29 28 58 29 30 29 59 30 31 30 60 31 32 31 61 32 62 33 34 33 63 34 35 34 64 35 36 35 65 36 37 36 66 37 67 -2070.573736167 -0.087087483 -2070.660823649988 -0.004573269 0.004421490 -0.000151779 -0.008215204 0.009287436 0.001072232 -0.001094584 0.001058046 -0.000036538 SCF 0.001083537 0.002754133