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 17 18 19 20 21 22 23 24 25 O C N C C C C C N C C C C C H H H H H H H H H H H H 1 2 3 2 2 2 2 2 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4538,2.5243,.4795;-.2425,1.3555,.261;1.0404,.8402,.1434;2.0892,1.718,-.1569;3.3438,1.3043,-.2909;3.7569,-.1272,-.1345;2.6344,-.9124,.4701;1.3947,-.4458,.5703;-1.2644,.4278,.1155;-2.5311,.7447,.6218;-3.5683,-.0762,.5044;-3.488,-1.4097,-.173;-2.194,-1.5193,-.9182;-1.1875,-.6677,-.7544;1.8042,2.7519,-.272;4.097,2.0442,-.5238;4.0577,-.5535,-1.1008;4.6501,-.1991,.4955;2.8354,-1.8972,.8682;.6114,-1.0226,1.0389;-2.6024,1.7026,1.1125;-4.5136,.2423,.9212;-4.3311,-1.5395,-.8602;-3.5912,-2.2239,.5567;-2.0696,-2.3097,-1.6452;-.2777,-.7521,-1.329; 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 818 RIJ-ON(X) (HFX calculated with O(N)) on functions 818 RIJ-COSX (HFX calculated with COS-X)) on IntName C11H12N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 100 Dim 234 ENuc 860.3181352631 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 1.811e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.014 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 818 RIJ-ON(X) (HFX calculated with O(N)) on functions 818 RIJ-COSX (HFX calculated with COS-X)) on IntName C11H12N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 100 Dim 234 ENuc 860.0509659621 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 1.807e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.015 sec 8 6 7 6 6 6 6 6 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4538,2.5243,.4795;-.2425,1.3555,.261;1.0404,.8402,.1434;2.0892,1.718,-.1569;3.3438,1.3043,-.2909;3.7569,-.1272,-.1345;2.6344,-.9124,.4701;1.3947,-.4458,.5703;-1.2644,.4278,.1155;-2.5311,.7447,.6218;-3.5683,-.0762,.5044;-3.488,-1.4097,-.173;-2.194,-1.5193,-.9182;-1.1875,-.6677,-.7544;1.8042,2.7519,-.272;4.097,2.0442,-.5238;4.0577,-.5535,-1.1008;4.6501,-.1991,.4954;2.8354,-1.8972,.8682;.6114,-1.0226,1.0389;-2.6024,1.7026,1.1125;-4.5136,.2423,.9212;-4.3311,-1.5395,-.8602;-3.5912,-2.2239,.5567;-2.0696,-2.3097,-1.6452;-.2777,-.7521,-1.329; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4538,2.5249,.48;-.2425,1.3549,.2707;1.0397,.84,.1481;2.0875,1.7179,-.1583;3.342,1.3046,-.2956;3.7562,-.127,-.1385;2.6352,-.913,.4685;1.3958,-.4468,.5729;-1.2642,.4278,.1225;-2.5333,.7451,.6245;-3.5709,-.0743,.501;-3.4893,-1.4072,-.1784;-2.1899,-1.5201,-.9143;-1.1835,-.6695,-.7454;1.8014,2.7515,-.2742;4.0949,2.044,-.5321;4.0555,-.5537,-1.1046;4.65,-.1978,.4902;2.8382,-1.8986,.8648;.6139,-1.0244,1.0431;-2.6055,1.7024,1.1163;-4.5182,.244,.9142;-4.3272,-1.5331,-.8722;-3.6002,-2.222,.5489;-2.0621,-2.3128,-1.6387;-.2697,-.7567,-1.3136; 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4538,2.5236,.4775;-.2423,1.3545,.2646;1.0401,.8398,.1442;2.0882,1.7181,-.1624;3.3433,1.3056,-.2954;3.7587,-.1254,-.1333;2.6363,-.9119,.4707;1.3963,-.4465,.5714;-1.2639,.4269,.1196;-2.5312,.7427,.6281;-3.5698,-.0757,.506;-3.4919,-1.4062,-.179;-2.1935,-1.5197,-.9168;-1.1863,-.6701,-.7495;1.801,2.7509,-.2821;4.0967,2.0446,-.5324;4.0623,-.5536,-1.0972;4.6497,-.1936,.4994;2.8394,-1.8973,.8677;.6136,-1.0245,1.0399;-2.6007,1.6982,1.1239;-4.5155,.241,.9244;-4.3306,-1.5271,-.8725;-3.6039,-2.2235,.5451;-2.0682,-2.3127,-1.6417;-.2739,-.7578,-1.32; 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4539,2.5227,.4754;-.2422,1.3538,.2617;1.0404,.8394,.1416;2.0881,1.7178,-.1661;3.3438,1.3064,-.2967;3.761,-.1234,-.1294;2.6376,-.9108,.4718;1.3972,-.4464,.5699;-1.2636,.4255,.1192;-2.5295,.7404,.6317;-3.5691,-.0765,.5095;-3.4952,-1.4042,-.1815;-2.1959,-1.5197,-.9175;-1.1876,-.6715,-.7499;1.7993,2.7497,-.2897;4.0969,2.0448,-.5358;4.069,-.5533,-1.0912;4.6494,-.1885,.5074;2.8413,-1.8961,.8685;.6139,-1.025,1.0367;-2.5964,1.6939,1.1317;-4.5133,.2383,.9326;-4.3329,-1.5181,-.8775;-3.6118,-2.2243,.5386;-2.0716,-2.3137,-1.6412;-.275,-.7612,-1.3196; 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4539,2.5209,.4732;-.2418,1.3516,.2607;1.041,.8379,.1396;2.0871,1.7166,-.1724;3.3435,1.3073,-.3009;3.7646,-.1204,-.1248;2.6409,-.9089,.4746;1.3997,-.4464,.5702;-1.2631,.4228,.1206;-2.5273,.7366,.6376;-3.5687,-.0776,.5138;-3.5007,-1.4003,-.1872;-2.1994,-1.5192,-.9187;-1.1891,-.6738,-.7489;1.7956,2.747,-.302;4.0954,2.0452,-.5451;4.0787,-.5536,-1.0832;4.6499,-.1795,.517;2.8462,-1.8936,.8717;.6167,-1.0259,1.0362;-2.5905,1.6868,1.1444;-4.5107,.2351,.9431;-4.3362,-1.5027,-.8879;-3.6261,-2.2251,.5262;-2.0758,-2.3144,-1.6411;-.2756,-.7664,-1.3166; -609.743674235070 -609.743682223248 -609.743693519858 -609.743699719493 -609.743703960298 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 O C N C C C C C N C C C C C H H H H H H H H H H H H -0.243593 0.150928 -0.090291 -0.058324 -0.180460 -0.231407 -0.178315 -0.073779 -0.090542 -0.058430 -0.180193 -0.231335 -0.178293 -0.073631 0.157995 0.140853 0.133017 0.134057 0.140897 0.151975 0.158036 0.140858 0.134040 0.132935 0.140907 0.152093 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 O C N C C C C C N C C C C C H H H H H H H H H H H H 8.4140 5.2909 7.5945 5.9559 6.3292 6.4362 6.3149 5.9934 7.5950 5.9558 6.3293 6.4360 6.3151 5.9926 0.7203 0.7726 0.7662 0.7702 0.7726 0.7218 0.7202 0.7725 0.7703 0.7664 0.7727 0.7214 8.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 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 -0.4140 0.7091 -0.5945 0.0441 -0.3292 -0.4362 -0.3149 0.0066 -0.5950 0.0442 -0.3293 -0.4360 -0.3151 0.0074 0.2797 0.2274 0.2338 0.2298 0.2274 0.2782 0.2798 0.2275 0.2297 0.2336 0.2273 0.2786 2.2121 4.0612 3.1798 3.6934 3.7985 3.7122 3.8228 3.7038 3.1794 3.6934 3.7987 3.7119 3.8232 3.7036 0.8924 0.9205 0.8883 0.8948 0.9205 0.8828 0.8924 0.9204 0.8947 0.8884 0.9206 0.8823 2.2121 4.0612 3.1798 3.6934 3.7985 3.7122 3.8228 3.7038 3.1794 3.6934 3.7987 3.7119 3.8232 3.7036 0.8924 0.9205 0.8883 0.8948 0.9205 0.8828 0.8924 0.9204 0.8947 0.8884 0.9206 0.8823 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.9662 1.0168 1.0168 0.9855 0.9764 1.8277 0.8881 0.9884 0.9216 0.9908 0.8966 0.9074 1.8447 0.9204 0.8873 0.9854 0.9755 1.8278 0.8880 0.9884 0.9216 0.9906 0.9071 0.8967 1.8455 0.9204 0.8869 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 5 17 6 7 6 18 7 19 8 9 8 13 9 10 9 20 10 11 10 21 11 12 11 22 11 23 12 13 12 24 13 25 -0.0000000 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 O C N C C C C C N C C C C C H H H H H H H H H H H H -0.414028 0.709065 -0.594465 0.044071 -0.329152 -0.436222 -0.314948 0.006577 -0.594981 0.044228 -0.329314 -0.436045 -0.315096 0.007367 0.279739 0.227414 0.233808 0.229762 0.227416 0.278173 0.279845 0.227507 0.229733 0.233626 0.227347 0.278571 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9466 -399.9224 -399.9194 -288.1856 -285.4075 -285.4036 -285.1751 -285.1729 -284.4223 -284.4207 -284.3144 -284.3122 -284.1943 -284.1939 -32.3426 -29.4931 -29.1318 -24.9822 -24.5178 -23.5892 -23.4350 -21.6039 -20.5727 -19.4136 -19.1923 -18.7070 -17.4454 -15.9546 -15.4843 -15.0315 -14.9136 -14.3195 -14.2182 -13.8595 -13.8328 -13.6811 -13.5357 -13.3617 -13.0596 -12.0699 -11.7920 -11.6654 -10.9278 -10.8555 -10.6342 -9.3717 -8.8483 -8.6074 -6.8927 -6.5179 0.5309 0.6795 1.1183 2.2865 3.3725 3.7917 4.1214 4.8330 4.8356 5.2168 5.3364 5.5373 5.8296 5.9186 5.9627 6.0842 6.2876 6.5698 6.6629 7.0580 7.5917 7.8752 8.7032 8.9857 9.0645 9.5552 9.8762 10.3389 11.2578 12.0212 12.3524 13.2067 13.4296 13.6991 13.9692 14.7212 14.9770 15.0904 15.3639 15.6686 15.8133 16.1246 16.4319 16.5183 16.5912 17.0129 17.1409 17.1863 17.6638 17.7774 18.1522 18.8889 19.0965 19.4928 19.7741 20.4882 20.5321 20.7880 21.0741 22.8611 23.9803 24.4377 24.7680 24.9129 25.1150 25.8558 25.8817 26.2388 26.2480 26.2853 26.7270 26.7592 26.8900 27.5100 27.9176 28.1842 28.2811 28.4359 28.5974 29.0042 29.4929 30.0523 30.0977 30.8777 31.0648 32.2319 32.2968 32.8075 33.1323 34.2570 35.3133 35.9573 36.9259 36.9775 37.2931 38.3659 39.0861 39.1175 40.8841 41.0819 41.2614 41.4900 42.5339 42.8853 43.1050 43.2727 43.4809 46.4427 46.9524 47.6617 49.0645 49.3225 49.7028 49.9588 50.1105 50.4180 52.2716 52.3473 53.2073 53.5858 53.7055 55.0840 55.4244 55.6970 56.3489 56.9721 57.2249 58.0172 58.1967 58.9517 59.2514 59.7148 59.7890 60.1633 60.6140 61.6671 62.5429 62.6888 62.8084 64.7982 65.2269 65.5845 65.7396 66.3788 66.8731 67.4435 67.5438 68.5000 70.4145 71.0600 71.2371 71.7449 71.8156 72.6017 72.9359 73.8998 74.8039 74.9753 75.2898 76.6878 76.9658 78.2109 78.4271 80.2353 81.7420 81.8905 86.2092 90.9472 92.3182 94.5548 364.7512 365.3800 369.1862 369.1971 378.7690 378.9658 382.5427 386.1299 386.6567 387.3511 387.5792 526.9314 530.4994 701.6432 176.13049999999993 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,2,3,9,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26nO1C3NC3C3CC3C3NC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s6;s7;s8;s10;s11;s12;s12;s13;s14;/rC:-.4541,2.521,.4727;-.2418,1.3516,.2604;1.0409,.8381,.1382;2.0867,1.7167,-.1744;3.3434,1.3077,-.3022;3.7654,-.1192,-.1233;2.6409,-.9086,.4732;1.3994,-.4465,.5678;-1.2628,.4222,.1219;-2.5266,.7357,.6398;-3.5685,-.0777,.5152;-3.5024,-1.3986,-.1892;-2.1993,-1.5199,-.917;-1.1884,-.6754,-.7461;1.7948,2.7467,-.3058;4.0949,2.0456,-.5477;4.0835,-.553,-1.0801;4.6487,-.1765,.5216;2.8457,-1.8939,.869;.6158,-1.0268,1.0317;-2.589,1.6847,1.1486;-4.5098,.2343,.9464;-4.3361,-1.4962,-.893;-3.6331,-2.2251,.5213;-2.0746,-2.3166,-1.6375;-.2736,-.7701,-1.3113; -609.77515452 860.31813526 -1470.09328979 -2533.34578727 1063.25249749 -1214.95139984 605.17624532 2.00759929 49.999996870056 49.999996870056 99.999993740112 -46.222675652458 -4.391586189665 -50.614261842123 -0.017316305 -0.017319470 -0.017314382 -0.017312396 -0.017308360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9448 -399.9207 -399.9191 -288.1820 -285.4119 -285.4063 -285.1817 -285.1806 -284.4222 -284.4184 -284.3180 -284.3126 -284.1987 -284.1975 -32.3455 -29.4897 -29.1222 -24.9793 -24.5151 -23.5909 -23.4365 -21.6041 -20.5752 -19.4166 -19.1943 -18.7047 -17.4401 -15.9607 -15.4733 -15.0353 -14.9233 -14.3270 -14.2066 -13.8453 -13.8247 -13.6852 -13.5292 -13.3746 -13.0724 -12.0735 -11.7932 -11.6692 -10.9178 -10.8432 -10.6373 -9.3740 -8.8591 -8.6223 -6.8870 -6.5134 0.5280 0.6887 1.1031 2.3114 3.3910 3.7955 4.1215 4.8289 4.8322 5.2102 5.3337 5.5207 5.8349 5.9221 5.9764 6.0746 6.2736 6.5363 6.6290 7.0506 7.5896 7.8661 8.7081 8.9937 9.0692 9.5529 9.8794 10.3564 11.2627 12.0127 12.3555 13.2200 13.4379 13.7357 13.9679 14.7084 14.9795 15.1029 15.3666 15.6874 15.7851 16.1180 16.3989 16.5129 16.5553 16.9804 17.1470 17.2423 17.6851 17.7960 18.1557 18.8646 19.0826 19.4678 19.8150 20.4709 20.5350 20.7989 21.0730 22.8579 23.9325 24.4694 24.8283 24.9461 25.1950 25.8673 25.9015 26.2204 26.2537 26.2704 26.7318 26.7772 26.9300 27.5104 27.9008 28.1942 28.2717 28.4619 28.5910 29.0049 29.5290 30.0143 30.0932 30.8925 31.0593 32.2687 32.3217 32.7969 33.1644 34.3737 35.2762 35.9288 36.9528 37.0047 37.3054 38.3252 39.1306 39.2028 40.8976 41.0377 41.3108 41.4742 42.4955 42.7870 42.9736 43.1718 43.3910 46.4308 46.9422 47.6594 49.1183 49.3077 49.7245 49.9774 50.0767 50.4024 52.2679 52.3038 53.1918 53.6013 53.6562 55.1035 55.4424 55.7103 56.3670 56.9292 57.2794 58.0156 58.2616 59.0145 59.2677 59.7435 59.7687 60.1858 60.6160 61.6866 62.4757 62.5566 62.7245 64.7423 65.2642 65.6413 65.8099 66.3727 66.8277 67.3362 67.4525 68.4603 70.4137 71.0554 71.2624 71.7272 71.7980 72.6946 73.0125 73.9672 74.8118 74.9302 75.3168 76.6309 76.9289 78.1477 78.4286 80.2347 81.7661 81.8923 86.2324 90.9650 92.3252 94.5720 364.7769 365.3640 369.1557 369.1725 378.7760 378.9428 382.5593 386.1156 386.6362 387.3757 387.6425 526.9353 530.4921 701.6480 0.0000000 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 O C N C C C C C N C C C C C H H H H H H H H H H H H -0.413311 0.707998 -0.594992 0.044810 -0.329247 -0.436055 -0.315073 0.006433 -0.595679 0.045197 -0.329107 -0.435758 -0.315092 0.007744 0.279494 0.227364 0.233566 0.229965 0.227366 0.278596 0.279159 0.227291 0.230045 0.233069 0.227099 0.279116 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 O C N C C C C C N C C C C C H H H H H H H H H H H H -0.243019 0.150214 -0.090568 -0.057857 -0.180337 -0.231418 -0.178279 -0.073931 -0.090804 -0.057869 -0.180117 -0.231333 -0.178295 -0.073690 0.157951 0.140864 0.132958 0.134051 0.140878 0.152103 0.157821 0.140821 0.134003 0.132732 0.140821 0.152297 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 O C N C C C C C N C C C C C H H H H H H H H H H H H 8.4133 5.2920 7.5950 5.9552 6.3292 6.4361 6.3151 5.9936 7.5957 5.9548 6.3291 6.4358 6.3151 5.9923 0.7205 0.7726 0.7664 0.7700 0.7726 0.7214 0.7208 0.7727 0.7700 0.7669 0.7729 0.7209 8.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 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 -0.4133 0.7080 -0.5950 0.0448 -0.3292 -0.4361 -0.3151 0.0064 -0.5957 0.0452 -0.3291 -0.4358 -0.3151 0.0077 0.2795 0.2274 0.2336 0.2300 0.2274 0.2786 0.2792 0.2273 0.2300 0.2331 0.2271 0.2791 2.2127 4.0628 3.1784 3.6935 3.7991 3.7128 3.8233 3.7038 3.1779 3.6942 3.7996 3.7125 3.8240 3.7032 0.8925 0.9204 0.8884 0.8944 0.9204 0.8823 0.8926 0.9203 0.8940 0.8887 0.9205 0.8818 2.2127 4.0628 3.1784 3.6935 3.7991 3.7128 3.8233 3.7038 3.1779 3.6942 3.7996 3.7125 3.8240 3.7032 0.8925 0.9204 0.8884 0.8944 0.9204 0.8823 0.8926 0.9203 0.8940 0.8887 0.9205 0.8818 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.9676 1.0170 1.0169 0.9846 0.9752 1.8283 0.8883 0.9887 0.9215 0.9911 0.8968 0.9068 1.8451 0.9203 0.8872 0.9845 0.9741 1.8286 0.8884 0.9888 0.9214 0.9908 0.9061 0.8972 1.8459 0.9203 0.8867 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 5 17 6 7 6 18 7 19 8 9 8 13 9 10 9 20 10 11 10 21 11 12 11 22 11 23 12 13 12 24 13 25 -0.017310576 -609.743706512057 1.19306 -0.98355 0.20951 -6.69616 5.55044 -1.14572 -1.31306 1.09973 -0.21333 1.18409 3.00972