Orca 5.0.4 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 F N C F N C C C C C F H H H H H H 1 2 3 1 2 3 3 3 3 3 1 4 4 4 4 4 4 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.8259,.1488,.4495;2.7722,.436,-.35;1.802,-.5586,-.0715;2.1803,-1.7769,.1061;.5555,-.2489,-.0051;-.4182,-1.2609,.252;-1.7132,-.9723,.2417;-2.2604,.3754,-.0278;-1.1881,1.3779,-.2172;.1064,1.0964,-.2046;3.2038,.1416,-1.6152;-.0418,-2.2493,.455;-2.4014,-1.7818,.4455;-2.912,.3463,-.9098;-2.925,.6823,.7879;-1.4658,2.4106,-.3807;.8795,1.8334,-.3445; 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 605 RIJ-ON(X) (HFX calculated with O(N)) on functions 605 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F3H6N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 82 Dim 177 ENuc 641.4629183327 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 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 Smallest eigenvalue 1.743e-03 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 0.003 sec Total time needed 0.007 sec 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 605 RIJ-ON(X) (HFX calculated with O(N)) on functions 605 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F3H6N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 82 Dim 177 ENuc 641.1052522871 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 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 Smallest eigenvalue 1.743e-03 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 0.003 sec Total time needed 0.007 sec 9 7 6 9 7 6 6 6 6 6 9 1 1 1 1 1 1 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.8259,.1488,.4495;2.7722,.436,-.35;1.802,-.5586,-.0715;2.1803,-1.7769,.1061;.5555,-.2489,-.0051;-.4182,-1.2609,.252;-1.7132,-.9723,.2417;-2.2604,.3754,-.0278;-1.1881,1.3779,-.2172;.1064,1.0964,-.2046;3.2038,.1416,-1.6152;-.0418,-2.2493,.455;-2.4014,-1.7818,.4455;-2.912,.3463,-.9098;-2.925,.6823,.7879;-1.4658,2.4106,-.3807;.8795,1.8334,-.3445; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.8109,.1677,.4656;2.7695,.4374,-.3556;1.8009,-.5599,-.0789;2.1858,-1.7749,.1121;.5534,-.252,-.016;-.4199,-1.2622,.2445;-1.7149,-.9717,.2409;-2.2621,.3772,-.0216;-1.1888,1.3771,-.2177;.1055,1.0923,-.2144;3.2277,.1278,-1.6074;-.0423,-2.2513,.443;-2.4027,-1.7813,.4461;-2.9203,.3512,-.8988;-2.9187,.6839,.8006;-1.4644,2.4113,-.3752;.8801,1.8274,-.3557; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7941,.1976,.4806;2.7674,.4371,-.369;1.8001,-.5598,-.0834;2.1901,-1.7721,.1169;.5516,-.2532,-.0225;-.421,-1.2626,.2385;-1.7163,-.9712,.2391;-2.264,.379,-.0155;-1.1901,1.3773,-.2153;.104,1.0901,-.2201;3.255,.0961,-1.6007;-.0419,-2.2529,.4288;-2.4033,-1.7823,.4408;-2.9274,.3567,-.8889;-2.914,.6838,.8128;-1.4638,2.4128,-.3675;.8794,1.8237,-.3632; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7753,.2385,.4914;2.7652,.4349,-.3908;1.7995,-.558,-.0857;2.1932,-1.7684,.1206;.5506,-.2521,-.0245;-.4212,-1.2619,.2344;-1.7169,-.971,.2358;-2.2657,.3803,-.0103;-1.1919,1.3788,-.2095;.1023,1.0907,-.2199;3.2822,.0443,-1.5942;-.0403,-2.2535,.4145;-2.4029,-1.785,.4294;-2.9316,.3623,-.8818;-2.9118,.6811,.8225;-1.4642,2.4154,-.3567;.8779,1.8238,-.3637; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.772,.2441,.4943;2.7661,.4335,-.3953;1.7994,-.5568,-.0865;2.1907,-1.7684,.1154;.5512,-.2501,-.0236;-.4203,-1.2612,.2344;-1.7159,-.9713,.2355;-2.2655,.3799,-.0098;-1.1926,1.3799,-.2079;.1018,1.0934,-.2172;3.2866,.0308,-1.5929;-.0391,-2.2525,.4144;-2.4015,-1.7859,.428;-2.9308,.3618,-.8818;-2.9127,.6794,.8225;-1.4661,2.416,-.3561;.8764,1.8275,-.3618; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7654,.2506,.5018;2.7668,.4326,-.3993;1.7992,-.556,-.0904;2.1872,-1.7697,.1031;.5518,-.2484,-.0243;-.4196,-1.2608,.234;-1.7149,-.9716,.2364;-2.2649,.3794,-.0088;-1.193,1.3807,-.2067;.1015,1.0962,-.2152;3.2959,.0184,-1.5889;-.0387,-2.2518,.4158;-2.4002,-1.7862,.4301;-2.9301,.3609,-.8808;-2.9133,.6782,.8228;-1.4683,2.4162,-.3566;.875,1.8313,-.3615; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7595,.2551,.5084;2.7669,.4326,-.4007;1.7988,-.5564,-.0943;2.186,-1.771,.095;.5518,-.2485,-.0264;-.4195,-1.2609,.2333;-1.7148,-.9715,.2375;-2.2647,.3795,-.0075;-1.1932,1.3808,-.2067;.1013,1.0965,-.2162;3.3046,.0146,-1.5849;-.0389,-2.2519,.416;-2.4,-1.7856,.4331;-2.9309,.3608,-.8788;-2.9127,.6785,.8244;-1.469,2.4161,-.357;.8746,1.8316,-.3638; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7275,.2736,.5446;2.767,.433,-.4041;1.7968,-.5596,-.1156;2.1811,-1.778,.0551;.5508,-.2504,-.0397;-.4197,-1.2619,.2283;-1.7144,-.9707,.2444;-2.2643,.3804,.0005;-1.1937,1.3804,-.2085;.1005,1.0958,-.2256;3.3503,.0048,-1.5613;-.0401,-2.2527,.4139;-2.3996,-1.7821,.4511;-2.9369,.3611,-.866;-2.9074,.6816,.8353;-1.4715,2.4149,-.36;.8731,1.8298,-.381; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7141,.2764,.5614;2.767,.4337,-.4016;1.7959,-.5616,-.1249;2.18,-1.781,.0398;.5499,-.2522,-.0468;-.4202,-1.2626,.2252;-1.7146,-.9701,.248;-2.2643,.3812,.005;-1.1938,1.3797,-.2109;.1,1.0939,-.2331;3.3698,.0097,-1.5497;-.0408,-2.2536,.4108;-2.3996,-1.7801,.4604;-2.9414,.3614,-.8581;-2.9031,.6844,.8425;-1.4717,2.414,-.3635;.8727,1.8268,-.3932; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7187,.2675,.56;2.7663,.4349,-.3952;1.796,-.5626,-.1223;2.1825,-1.7805,.0477;.5492,-.2539,-.0473;-.4211,-1.2632,.2245;-1.7156,-.9697,.2483;-2.265,.3819,.006;-1.1936,1.3788,-.2133;.1,1.0909,-.2375;3.3645,.0258,-1.5509;-.0413,-2.2546,.4068;-2.4007,-1.7798,.4603;-2.944,.3621,-.8554;-2.9003,.6865,.8456;-1.4696,2.4135,-.3667;.8736,1.8225,-.3991; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7259,.2686,.5505;2.7659,.4344,-.397;1.7966,-.5613,-.115;2.1847,-1.7776,.0634;.5493,-.2533,-.0438;-.4211,-1.2629,.2244;-1.7158,-.97,.2451;-2.2654,.382,.0051;-1.1937,1.3791,-.2123;.1,1.091,-.2356;3.3536,.0208,-1.5567;-.0406,-2.2548,.4028;-2.4007,-1.7817,.4517;-2.9439,.3634,-.8567;-2.9002,.6852,.8456;-1.4685,2.4143,-.3648;.8738,1.8227,-.3955; 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7239,.2704,.5531;2.7663,.4342,-.3974;1.7966,-.561,-.1156;2.1838,-1.7777,.0615;.5495,-.2528,-.0446;-.4209,-1.263,.2234;-1.7155,-.9701,.245;-2.2652,.382,.006;-1.1939,1.3793,-.2124;.0998,1.0917,-.2359;3.3559,.0173,-1.5548;-.0404,-2.2548,.4017;-2.4002,-1.7819,.4517;-2.9447,.3636,-.855;-2.8992,.685,.8472;-1.4691,2.4143,-.3656;.8732,1.8237,-.397; -639.488137783078 -639.488207494845 -639.488269756840 -639.488312066906 -639.488327305166 -639.488340955376 -639.488351830850 -639.488401674562 -639.488417640680 -639.488415623519 -639.488416045363 -639.488420843894 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N C F N C C C C C F H H H H H H -0.103547 0.295309 0.254272 -0.021237 0.089657 -0.083009 -0.050005 -0.235336 -0.061644 -0.081096 -0.119747 0.181332 0.184355 0.192206 0.190467 0.184333 0.183690 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N C F N C C C C C F H H H H H H 9.2265 6.6767 5.1424 9.1965 7.4894 5.9970 6.2476 6.4871 6.2442 5.9989 9.2356 0.6671 0.6852 0.6807 0.6826 0.6861 0.6563 9.0000 7.0000 6.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 9.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2265 0.3233 0.8576 -0.1965 -0.4894 0.0030 -0.2476 -0.4871 -0.2442 0.0011 -0.2356 0.3329 0.3148 0.3193 0.3174 0.3139 0.3437 1.0965 2.9113 3.8169 1.2628 3.4512 3.5482 3.7412 3.6245 3.7376 3.5235 1.0794 0.8597 0.8807 0.8553 0.8572 0.8814 0.8561 1.0965 2.9113 3.8169 1.2628 3.4512 3.5482 3.7412 3.6245 3.7376 3.5235 1.0794 0.8597 0.8807 0.8553 0.8572 0.8814 0.8561 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9576 0.9286 0.9269 1.1008 1.4964 0.8930 0.8849 1.7709 0.8614 0.9993 0.8827 0.9972 0.8481 0.8519 1.7780 0.8835 0.8498 0 1 1 2 1 10 2 3 2 4 4 5 4 9 5 6 5 11 6 7 6 12 7 8 7 13 7 14 8 9 8 15 9 16 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N C F N C C C C C F H H H H H H -0.226476 0.323259 0.857634 -0.196544 -0.489434 0.003025 -0.247553 -0.487139 -0.244221 0.001065 -0.235617 0.332937 0.314776 0.319295 0.317371 0.313926 0.343695 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -690.4992 -689.1929 -689.1057 -408.9718 -407.6912 -295.3974 -290.8414 -290.7861 -290.1388 -290.0293 -289.5004 -44.7774 -43.9058 -41.4420 -37.0005 -32.1040 -30.5380 -29.2595 -27.4589 -25.5173 -25.2129 -24.1461 -23.4814 -23.1762 -21.8713 -21.4741 -21.0988 -20.5802 -20.2864 -19.4583 -19.3139 -19.1096 -18.9112 -18.5134 -18.2178 -18.0821 -17.1455 -16.4283 -14.9776 -14.2783 -13.1530 -7.1243 -4.6446 -2.9369 -2.6040 -1.1764 -0.8418 -0.5595 -0.0836 -0.0099 0.9038 1.2422 1.5247 1.5720 1.7218 3.3920 3.6388 4.4259 5.1445 6.5714 7.0858 7.5174 8.4823 9.2169 9.5246 9.6252 9.7779 10.0402 10.8008 11.3280 11.8504 12.0860 12.4029 13.1764 14.1061 14.5071 15.1531 15.7290 16.3615 17.7314 19.1113 19.6675 19.8518 20.3310 21.1584 21.5510 21.7639 21.9726 22.4834 23.0879 23.4134 23.7145 25.1074 25.3158 25.5427 25.9109 26.6201 27.0888 27.4189 27.6803 28.1570 28.3866 28.4603 28.7924 29.1989 29.7063 29.7473 30.0542 30.5556 31.5155 32.0176 32.1389 33.1490 33.6027 34.9226 35.5008 35.5610 35.8038 36.8175 37.2721 38.2292 39.3766 40.8672 41.1189 43.3446 43.9702 44.6828 46.0028 46.2392 47.4454 48.4409 49.4397 49.8325 50.0963 50.7558 51.1121 52.2565 53.3376 53.7835 54.6287 54.7952 55.2551 55.6968 56.4882 57.7451 59.1987 60.4301 61.0241 61.6609 63.1171 64.0990 65.1761 65.6811 66.3270 66.4809 68.1468 68.7834 69.9299 71.2417 74.7207 75.2926 76.9302 77.7325 83.0840 85.3099 87.1827 359.1092 363.3757 373.5886 377.5339 380.4315 382.7220 518.1051 522.6014 885.0851 888.5552 895.8933 157.07280959999997 AuxInfo=1/0/N:8,7,9,6,10,3,4,1,11,5,2/E:(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3/rA:17nFNC3FNC3C3CC3C3FHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s2;s6;s7;s8;s8;s9;s10;/rC:3.7205,.2717,.5586;2.7666,.4344,-.3963;1.7965,-.5611,-.1172;2.183,-1.7783,.0578;.5495,-.253,-.0465;-.421,-1.2633,.2216;-1.7154,-.9702,.2454;-2.2651,.3822,.008;-1.194,1.3792,-.2133;.0996,1.0916,-.2382;3.3609,.0168,-1.551;-.0406,-2.2553,.3993;-2.4,-1.7818,.4531;-2.947,.364,-.851;-2.8967,.6855,.8509;-1.4696,2.4139,-.3679;.8726,1.8235,-.4017; -639.52113863 641.46291833 -1280.98405697 -2135.82522093 854.84116396 -1274.97917112 635.45803249 2.00639398 40.999904314595 40.999904314595 81.999808629190 -42.658010414024 -3.703742045146 -46.361752459170 -0.009340326 -0.009339484 -0.009337550 -0.009335169 -0.009334187 -0.009333092 -0.009332610 -0.009331107 -0.009330899 -0.009331798 -0.009332184 -0.009331938 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -690.4801 -689.1374 -689.1132 -408.9510 -407.7194 -295.3874 -290.8542 -290.7883 -290.1600 -290.0421 -289.5156 -44.7484 -43.8696 -41.4150 -37.0229 -32.0932 -30.5453 -29.2704 -27.4720 -25.5256 -25.2041 -24.1460 -23.4571 -23.1664 -21.8144 -21.4914 -21.1049 -20.5778 -20.2684 -19.4712 -19.3220 -19.1097 -18.8906 -18.4811 -18.2322 -18.0767 -17.1605 -16.4418 -14.9609 -14.2870 -13.1721 -7.1414 -4.6609 -2.9283 -2.6072 -1.1786 -0.7608 -0.5551 -0.1204 -0.0333 0.8899 1.2184 1.5173 1.5805 1.6801 3.3824 3.6199 4.4007 5.1462 6.5769 7.0590 7.5225 8.4723 9.2351 9.5597 9.6064 9.7973 10.0266 10.7973 11.3159 11.8274 12.0833 12.4130 13.1642 14.1172 14.4922 15.1711 15.6965 16.1988 17.7404 19.0949 19.6571 19.8028 20.3194 21.1544 21.5534 21.7605 21.9576 22.5822 22.9407 23.3936 23.8075 25.1857 25.3302 25.5257 25.7201 26.6412 27.2801 27.4519 27.5444 28.0356 28.4395 28.4805 28.7918 29.2500 29.6261 29.8180 30.1010 30.5278 31.7343 32.2672 32.4805 33.6055 33.8282 34.5972 35.5102 35.5974 35.7099 36.7965 37.3926 38.4015 39.0539 40.4830 41.0914 43.2163 44.0296 44.7129 45.8530 46.4627 47.0212 48.4695 49.5451 49.8634 50.2516 50.8148 51.1078 52.2097 53.2074 53.7884 54.7223 54.8705 55.0288 56.2810 56.5637 57.6824 59.0618 60.3861 61.0094 61.7620 63.5193 63.8311 65.2281 65.4643 66.3050 66.4576 68.2415 68.5621 69.8581 71.2044 74.6913 75.1940 77.0546 77.3126 83.1905 85.5321 87.1858 359.1219 363.3739 373.5883 377.6434 380.4147 382.7274 518.1307 522.5985 884.5426 888.6289 896.1740 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N C F N C C C C C F H H H H H H -0.229954 0.321462 0.859749 -0.198278 -0.488393 0.002208 -0.247186 -0.486987 -0.243924 0.000296 -0.232705 0.333112 0.315043 0.319404 0.317985 0.314089 0.344079 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N C F N C C C C C F H H H H H H -0.109632 0.294888 0.253521 -0.022348 0.091160 -0.083056 -0.049115 -0.235194 -0.061488 -0.081325 -0.114719 0.181349 0.184492 0.192366 0.190943 0.184426 0.183732 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N C F N C C C C C F H H H H H H 9.2300 6.6785 5.1403 9.1983 7.4884 5.9978 6.2472 6.4870 6.2439 5.9997 9.2327 0.6669 0.6850 0.6806 0.6820 0.6859 0.6559 9.0000 7.0000 6.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 9.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2300 0.3215 0.8597 -0.1983 -0.4884 0.0022 -0.2472 -0.4870 -0.2439 0.0003 -0.2327 0.3331 0.3150 0.3194 0.3180 0.3141 0.3441 1.0906 2.9049 3.8134 1.2604 3.4549 3.5488 3.7402 3.6238 3.7361 3.5238 1.0855 0.8598 0.8805 0.8554 0.8569 0.8814 0.8564 1.0906 2.9049 3.8134 1.2604 3.4549 3.5488 3.7402 3.6238 3.7361 3.5238 1.0855 0.8598 0.8805 0.8554 0.8569 0.8814 0.8564 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9467 0.9241 0.9366 1.0980 1.4964 0.8952 0.8869 1.7692 0.8613 0.9992 0.8826 0.9969 0.8483 0.8513 1.7764 0.8835 0.8495 0 1 1 2 1 10 2 3 2 4 4 5 4 9 5 6 5 11 6 7 6 12 7 8 7 13 7 14 8 9 8 15 9 16 -0.009331712 -639.488426010190 -19.86250 17.29386 -2.56864 2.97113 -2.88951 0.08162 1.37934 -1.12547 0.25387 2.58245 6.56406