Orca 5.0.4 RELEASE 1 2 3 8s4p1d 10s7p1d 4s 4s2p1d 4s3p1d 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 26 27 28 29 30 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 1 1 1 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0503,-2.2295,1.0284;-2.7176,-1.0473,.3399;-1.566,.1901,-.2906;-2.2287,1.5509,-1.277;-3.4598,2.1912,-.626;.0017,.0685,.0229;1.5688,-.0657,.3354;2.3048,.6914,1.8012;3.5765,1.4813,1.4675;2.6457,-.9869,-.7809;1.9279,-1.6472,-1.9499;-1.5007,-1.9272,1.9168;-2.8278,-2.9206,1.3471;-1.3854,-2.7731,.3608;-3.319,-1.3516,-.5249;-3.4006,-.5135,1.011;-1.4185,2.2652,-1.4326;-2.4784,1.1207,-2.2538;-3.24,2.6231,.3481;-4.2929,1.4971,-.532;-3.7922,3.0001,-1.275;1.5374,1.3125,2.2656;2.5225,-.1323,2.4909;3.9515,1.9095,2.3957;3.3882,2.3033,.7801;4.3679,.8516,1.0657;3.4089,-.2759,-1.1183;3.1694,-1.7133,-.1478;1.1935,-2.3797,-1.6218;2.6677,-2.1746,-2.5491;1.4456,-.9181,-2.5973; 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 763 RIJ-ON(X) (HFX calculated with O(N)) on functions 763 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H20P2_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 102 Dim 211 ENuc 829.1520141857 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 2.829e-03 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 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 763 RIJ-ON(X) (HFX calculated with O(N)) on functions 763 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H20P2_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 102 Dim 211 ENuc 829.3792034368 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 2.846e-03 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 sec 6 6 15 6 6 6 15 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0503,-2.2295,1.0284;-2.7176,-1.0473,.3399;-1.566,.1901,-.2906;-2.2287,1.5509,-1.277;-3.4598,2.1912,-.626;.0017,.0685,.0229;1.5688,-.0657,.3354;2.3048,.6914,1.8012;3.5765,1.4813,1.4675;2.6457,-.9869,-.7809;1.9279,-1.6472,-1.9499;-1.5007,-1.9272,1.9168;-2.8278,-2.9206,1.3471;-1.3854,-2.7731,.3608;-3.319,-1.3515,-.5249;-3.4006,-.5135,1.011;-1.4185,2.2652,-1.4326;-2.4784,1.1207,-2.2538;-3.24,2.6231,.3481;-4.2929,1.4971,-.532;-3.7922,3.0001,-1.275;1.5374,1.3125,2.2656;2.5224,-.1323,2.4909;3.9515,1.9095,2.3957;3.3882,2.3033,.7801;4.3679,.8516,1.0657;3.4089,-.2759,-1.1183;3.1694,-1.7133,-.1478;1.1935,-2.3797,-1.6218;2.6677,-2.1746,-2.5491;1.4456,-.9181,-2.5973; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0531,-2.2222,1.0513;-2.7198,-1.0461,.3519;-1.5665,.1835,-.2914;-2.226,1.5385,-1.2878;-3.4519,2.1896,-.6378;.0011,.0617,.0223;1.568,-.0727,.3351;2.3009,.6776,1.806;3.57,1.4731,1.4772;2.6478,-.9784,-.7915;1.9309,-1.6288,-1.9665;-1.5011,-1.912,1.936;-2.8317,-2.9089,1.3786;-1.3905,-2.7738,.3877;-3.3226,-1.358,-.5094;-3.401,-.5044,1.0186;-1.4126,2.2473,-1.4509;-2.4808,1.1019,-2.2604;-3.2267,2.6283,.332;-4.2879,1.5002,-.5355;-3.783,2.995,-1.2918;1.5308,1.294,2.2726;2.5203,-.149,2.4914;3.9432,1.898,2.4076;3.3796,2.298,.7938;4.3636,.8476,1.0726;3.4077,-.2607,-1.122;3.1746,-1.7096,-.1664;1.2001,-2.368,-1.6451;2.6722,-2.1468,-2.5724;1.4444,-.8949,-2.6057; 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0497,-2.2362,1.0252;-2.7193,-1.057,.3336;-1.5666,.1816,-.295;-2.2209,1.5497,-1.277;-3.4411,2.1994,-.6154;0,.0592,.0235;1.5656,-.0756,.3411;2.2948,.6981,1.8019;3.5646,1.4863,1.4616;2.6454,-.9891,-.78;1.9253,-1.649,-1.948;-1.4977,-1.9314,1.913;-2.828,-2.9271,1.3479;-1.3862,-2.7818,.3568;-3.3191,-1.364,-.5319;-3.4027,-.5215,1.0037;-1.4029,2.2547,-1.4311;-2.48,1.127,-2.2541;-3.2106,2.625,.3589;-4.2806,1.5137,-.5195;-3.7703,3.0148,-1.2577;1.5225,1.324,2.2527;2.5106,-.1154,2.5031;3.9355,1.9297,2.3844;3.377,2.2983,.7619;4.3591,.852,1.0719;3.4026,-.2718,-1.1178;3.1743,-1.7151,-.1506;1.1983,-2.3884,-1.6184;2.6663,-2.1691,-2.5534;1.434,-.9211,-2.591; 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0384,-2.2318,1.0257;-2.714,-1.0551,.3357;-1.5674,.1873,-.2967;-2.2284,1.5506,-1.2811;-3.4497,2.1979,-.6192;.0006,.0702,.0169;1.5677,-.0598,.3298;2.295,.6974,1.8004;3.5708,1.4817,1.4721;2.643,-.9889,-.7828;1.9206,-1.6505,-1.9484;-1.4853,-1.9249,1.9111;-2.8128,-2.9248,1.3507;-1.3752,-2.7753,.3558;-3.3149,-1.3645,-.5278;-3.3975,-.5221,1.0073;-1.413,2.2582,-1.4388;-2.4878,1.1243,-2.2568;-3.2191,2.627,.3537;-4.2867,1.5094,-.5199;-3.7829,3.0104,-1.2632;1.5243,1.3235,2.2531;2.5034,-.123,2.4961;3.94,1.9155,2.4001;3.3907,2.3003,.7783;4.3635,.8466,1.0808;3.4064,-.2796,-1.1233;3.1649,-1.7151,-.1481;1.1873,-2.3824,-1.6161;2.6587,-2.1796,-2.5488;1.4363,-.9229,-2.5965; 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0462,-2.2316,1.0319;-2.7175,-1.0536,.34;-1.5671,.184,-.2945;-2.2248,1.5473,-1.2812;-3.4476,2.1963,-.6232;.0004,.0637,.0208;1.5671,-.0691,.3354;2.2962,.6933,1.8024;3.5691,1.4811,1.4698;2.645,-.9866,-.7842;1.9247,-1.6441,-1.9532;-1.493,-1.9252,1.9168;-2.8224,-2.9214,1.3574;-1.3843,-2.7781,.3636;-3.3192,-1.3624,-.5229;-3.3997,-.5177,1.0103;-1.4088,2.2546,-1.4381;-2.4822,1.1201,-2.2571;-3.2194,2.6262,.3499;-4.2853,1.5083,-.5253;-3.7783,3.0083,-1.2693;1.5252,1.3174,2.2568;2.5093,-.1258,2.4987;3.9396,1.9169,2.3963;3.3846,2.2983,.7755;4.3626,.8482,1.077;3.4056,-.2726,-1.1209;3.1705,-1.7144,-.1543;1.1944,-2.3807,-1.625;2.6643,-2.1665,-2.5571;1.4373,-.9145,-2.5964; -1035.437072008164 -1035.437064845601 -1035.437081112725 -1035.437079239464 -1035.437084950525 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 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H -0.359507 -0.364858 0.916179 -0.361794 -0.363300 -0.460995 0.916257 -0.361766 -0.362906 -0.365115 -0.359427 0.150601 0.184984 0.148930 0.196311 0.198774 0.189804 0.197118 0.155879 0.154043 0.187360 0.189665 0.197079 0.187271 0.155750 0.153827 0.197961 0.197117 0.148939 0.185050 0.150770 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 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H 6.6519 6.6921 14.2323 6.6833 6.6732 6.3029 14.2316 6.6826 6.6730 6.6924 6.6516 0.7438 0.6728 0.7463 0.6566 0.6503 0.6631 0.6525 0.7282 0.7333 0.6690 0.6635 0.6526 0.6690 0.7284 0.7337 0.6519 0.6553 0.7463 0.6729 0.7435 6.0000 6.0000 15.0000 6.0000 6.0000 6.0000 15.0000 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 -0.6519 -0.6921 0.7677 -0.6833 -0.6732 -0.3029 0.7684 -0.6826 -0.6730 -0.6924 -0.6516 0.2562 0.3272 0.2537 0.3434 0.3497 0.3369 0.3475 0.2718 0.2667 0.3310 0.3365 0.3474 0.3310 0.2716 0.2663 0.3481 0.3447 0.2537 0.3271 0.2565 3.6254 3.6296 3.9126 3.6215 3.5989 3.7160 3.9134 3.6212 3.5992 3.6290 3.6253 0.8972 0.8689 0.8987 0.8416 0.8394 0.8514 0.8401 0.8895 0.8921 0.8678 0.8516 0.8403 0.8678 0.8895 0.8923 0.8402 0.8410 0.8989 0.8690 0.8972 3.6254 3.6296 3.9126 3.6215 3.5989 3.7160 3.9134 3.6212 3.5992 3.6290 3.6253 0.8972 0.8689 0.8987 0.8416 0.8394 0.8514 0.8401 0.8895 0.8921 0.8678 0.8516 0.8403 0.8678 0.8895 0.8923 0.8402 0.8410 0.8989 0.8690 0.8972 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9429 0.9074 0.8769 0.9087 0.9942 0.8294 0.8265 0.9872 1.7829 0.9242 0.8481 0.8283 0.9006 0.9010 0.8739 1.7833 0.9872 0.9941 0.9237 0.8483 0.8286 0.8740 0.9006 0.9011 0.9429 0.8272 0.8284 0.9088 0.8769 0.9075 0 1 0 11 0 12 0 13 1 2 1 14 1 15 2 3 2 5 3 4 3 16 3 17 4 18 4 19 4 20 5 6 6 7 6 9 7 8 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 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 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H -0.651877 -0.692069 0.767681 -0.683317 -0.673168 -0.302882 0.768362 -0.682581 -0.672972 -0.692419 -0.651558 0.256197 0.327242 0.253733 0.343381 0.349674 0.336880 0.347460 0.271822 0.266658 0.331014 0.336476 0.347408 0.331009 0.271614 0.266291 0.348056 0.344650 0.253668 0.327080 0.256486 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2126.3526 -2126.3491 -294.1973 -293.0185 -293.0172 -292.9892 -292.9879 -291.2154 -291.2140 -291.2058 -291.2030 -196.2739 -196.2711 -144.3737 -144.3721 -144.3133 -144.3115 -144.2751 -144.2739 -33.3511 -32.6645 -31.2875 -31.2818 -30.6029 -28.6837 -27.4404 -27.0470 -26.9682 -26.0991 -23.2917 -22.4331 -22.3938 -22.1953 -21.8750 -21.8393 -21.6661 -21.4900 -19.9844 -19.9758 -19.7950 -19.7911 -19.1531 -19.0337 -18.9687 -18.7764 -18.7446 -18.6947 -18.4342 -18.3926 -17.4599 -17.4086 -10.4519 -10.4210 -7.2541 -6.4133 -5.4133 -4.8019 -4.2199 -3.5560 -3.5199 -3.2822 -3.0403 -2.9170 -2.3625 -2.3135 -2.1263 -2.0786 -1.8535 -1.6925 -1.5701 -1.3162 -1.2912 -1.0426 -1.0022 -0.5569 -0.5091 -0.4116 -0.2359 -0.0920 0.1334 0.2787 0.3738 0.7612 0.9071 2.4637 4.8126 4.8611 4.9493 5.0506 5.0593 5.5286 5.5656 5.9951 6.3979 6.8207 6.9157 7.4225 7.4483 7.6349 8.0361 8.4650 8.6440 8.9416 9.0619 9.5110 9.5847 10.0242 10.6217 10.6425 11.7206 12.1430 12.8175 12.9224 13.4510 13.6237 13.8490 13.9519 14.1074 14.2999 15.2938 15.3692 15.9686 16.3510 17.3571 17.5310 17.8886 18.7338 19.3782 19.5620 19.6821 19.9251 20.1909 20.6903 20.8465 21.0771 21.1045 21.2180 21.2688 21.8172 21.8627 22.0331 22.1940 22.2788 22.4801 22.7501 22.8316 22.9631 23.7265 25.3132 25.5310 26.1427 26.5091 26.8532 32.0723 32.3700 33.6632 33.8607 35.5550 35.6861 36.0564 36.4496 37.1330 37.4755 39.2244 39.3087 39.7023 39.7143 45.3455 45.4372 45.9656 46.1655 46.2102 46.3427 46.5844 46.6924 46.9365 47.0246 47.9855 48.3039 48.7787 49.2247 53.8563 54.1422 55.3267 55.5278 55.6040 55.7361 55.8809 55.9527 57.5861 57.7903 58.0521 58.1925 58.2962 58.3090 58.5259 58.5883 63.0899 63.2808 63.5166 64.0350 66.6269 361.7284 363.5795 364.7640 364.7900 365.3118 370.9525 371.0685 371.7831 371.9895 170.04382199999998 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,6,3,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:9.2/rA:31nCCPCCC2PCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:-2.0451,-2.2324,1.0311;-2.7173,-1.0549,.3392;-1.5673,.1837,-.2946;-2.2242,1.5475,-1.2811;-3.4462,2.1972,-.6223;.0002,.0635,.0209;1.5668,-.0691,.3357;2.2952,.6947,1.8024;3.5685,1.4813,1.4695;2.6445,-.9872,-.7839;1.9236,-1.6443,-1.9528;-1.4916,-1.9256,1.9161;-2.8212,-2.9227,1.357;-1.3831,-2.7787,.3625;-3.3185,-1.3641,-.524;-3.3999,-.5194,1.0096;-1.4075,2.254,-1.4376;-2.4823,1.1211,-2.2571;-3.2173,2.6265,.3508;-4.2844,1.5099,-.5245;-3.7766,3.0097,-1.2678;1.5238,1.32,2.2549;2.5072,-.1232,2.5002;3.9384,1.9187,2.3956;3.3851,2.2974,.7737;4.3621,.8473,1.0786;3.4052,-.2732,-1.1208;3.1698,-1.7153,-.1542;1.1935,-2.3811,-1.6243;2.663,-2.1667,-2.5573;1.4358,-.9146,-2.5957; -1035.45446085 829.15201419 -1864.60647504 -3034.68594531 1170.07947027 -2066.81010528 1031.35564443 2.00397420 51.000105310320 51.000105310320 102.000210620640 -55.000674538741 -4.575636641928 -59.576311180670 -0.017805694 -0.017804605 -0.017816474 -0.017815089 -0.017811316 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2126.3487 -2126.3454 -294.1965 -293.0225 -293.0220 -292.9896 -292.9894 -291.2221 -291.2190 -291.2059 -291.2037 -196.2705 -196.2679 -144.3699 -144.3689 -144.3100 -144.3085 -144.2714 -144.2706 -33.3503 -32.6615 -31.2908 -31.2854 -30.5991 -28.6816 -27.4364 -27.0470 -26.9680 -26.0969 -23.2906 -22.4298 -22.3961 -22.1975 -21.8814 -21.8460 -21.6619 -21.4880 -19.9864 -19.9797 -19.7962 -19.7920 -19.1520 -19.0327 -18.9691 -18.7789 -18.7491 -18.6977 -18.4317 -18.3888 -17.4624 -17.4063 -10.4482 -10.4217 -7.2521 -6.4276 -5.4308 -4.8064 -4.2219 -3.5497 -3.5120 -3.2777 -3.0412 -2.9154 -2.3597 -2.3103 -2.1259 -2.0876 -1.8545 -1.6998 -1.5732 -1.3245 -1.2931 -1.0503 -1.0103 -0.5619 -0.5099 -0.4130 -0.2370 -0.0941 0.1381 0.2747 0.3788 0.7556 0.9048 2.4582 4.8078 4.8591 4.9491 5.0430 5.0506 5.5345 5.5641 5.9970 6.4085 6.8261 6.9185 7.4223 7.4523 7.6268 8.0248 8.4575 8.6384 8.9297 9.0425 9.5129 9.5832 10.0277 10.6243 10.6484 11.7270 12.1503 12.8264 12.9344 13.4542 13.6284 13.8623 13.9381 14.1136 14.3050 15.2896 15.3588 15.9591 16.3239 17.3197 17.5207 17.8787 18.7386 19.3771 19.5741 19.6816 19.9287 20.1923 20.6965 20.8431 21.0699 21.0974 21.2135 21.2650 21.8248 21.8580 22.0210 22.1968 22.2785 22.4783 22.7391 22.8246 22.9611 23.7137 25.3092 25.5356 26.1451 26.5064 26.8495 32.0607 32.3739 33.6719 33.8627 35.5513 35.6765 36.0509 36.4364 37.1375 37.4816 39.2101 39.3014 39.6971 39.7127 45.3531 45.4505 45.9635 46.1556 46.1957 46.3326 46.5645 46.6850 46.9398 47.0297 47.9936 48.3132 48.7795 49.2269 53.8548 54.1361 55.3220 55.5206 55.5871 55.7195 55.8735 55.9425 57.5984 57.8004 58.0369 58.1852 58.2939 58.3030 58.5148 58.5688 63.0858 63.2874 63.5137 64.0151 66.6220 361.7272 363.5909 364.7493 364.7799 365.3097 370.9610 371.0750 371.7759 371.9859 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 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H -0.652052 -0.691317 0.767344 -0.682556 -0.673774 -0.302823 0.767752 -0.681993 -0.673522 -0.691967 -0.651824 0.255788 0.327321 0.253988 0.343667 0.349366 0.336331 0.347777 0.271532 0.266861 0.331152 0.335946 0.347907 0.331156 0.271305 0.266484 0.347938 0.344910 0.253909 0.327208 0.256188 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 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H -0.359563 -0.364459 0.915625 -0.361363 -0.363528 -0.460312 0.915641 -0.361347 -0.363260 -0.364731 -0.359487 0.150435 0.185069 0.149056 0.196386 0.198622 0.189569 0.197095 0.155721 0.154158 0.187358 0.189523 0.197095 0.187309 0.155599 0.153977 0.197877 0.197149 0.149052 0.185111 0.150620 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 C C P C C C P C C C C H H H H H H H H H H H H H H H H H H H H 6.6521 6.6913 14.2327 6.6826 6.6738 6.3028 14.2322 6.6820 6.6735 6.6920 6.6518 0.7442 0.6727 0.7460 0.6563 0.6506 0.6637 0.6522 0.7285 0.7331 0.6688 0.6641 0.6521 0.6688 0.7287 0.7335 0.6521 0.6551 0.7461 0.6728 0.7438 6.0000 6.0000 15.0000 6.0000 6.0000 6.0000 15.0000 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 -0.6521 -0.6913 0.7673 -0.6826 -0.6738 -0.3028 0.7678 -0.6820 -0.6735 -0.6920 -0.6518 0.2558 0.3273 0.2540 0.3437 0.3494 0.3363 0.3478 0.2715 0.2669 0.3312 0.3359 0.3479 0.3312 0.2713 0.2665 0.3479 0.3449 0.2539 0.3272 0.2562 3.6252 3.6290 3.9115 3.6213 3.5986 3.7164 3.9123 3.6209 3.5991 3.6288 3.6251 0.8975 0.8689 0.8986 0.8416 0.8396 0.8516 0.8401 0.8897 0.8920 0.8677 0.8518 0.8401 0.8678 0.8897 0.8922 0.8403 0.8410 0.8987 0.8689 0.8973 3.6252 3.6290 3.9115 3.6213 3.5986 3.7164 3.9123 3.6209 3.5991 3.6288 3.6251 0.8975 0.8689 0.8986 0.8416 0.8396 0.8516 0.8401 0.8897 0.8920 0.8677 0.8518 0.8401 0.8678 0.8897 0.8922 0.8403 0.8410 0.8987 0.8689 0.8973 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9426 0.9075 0.8768 0.9086 0.9934 0.8295 0.8267 0.9867 1.7834 0.9239 0.8482 0.8286 0.9007 0.9009 0.8739 1.7839 0.9865 0.9934 0.9237 0.8484 0.8287 0.8739 0.9007 0.9010 0.9427 0.8274 0.8286 0.9087 0.8768 0.9076 0 1 0 11 0 12 0 13 1 2 1 14 1 15 2 3 2 5 3 4 3 16 3 17 4 18 4 19 4 20 5 6 6 7 6 9 7 8 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 -0.017812541 -1035.437085352627 0.00392 -0.00205 0.00187 -0.64190 0.77561 0.13371 -0.22960 0.26870 0.03910 0.13932 0.35413