Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H 1 2 2 2 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2326,-.0139,-.071;-2.1413,.9049,.618;-3.3658,.5436,.2467;-3.2957,-.5973,-.6764;-2.0275,-.9428,-.8771;-.0003,-.0009,.0061;1.2321,.0107,.0826;2.1331,.77,-.7871;3.3615,.4928,-.36;3.3009,-.4356,.7771;2.0351,-.7337,1.0546;-1.741,1.6696,1.2646;-4.2754,1.0242,.5788;-4.1456,-1.0884,-1.1292;-1.5339,-1.7021,-1.4629;1.7261,1.3857,-1.5735;4.2675,.8943,-.792;4.1553,-.8235,1.3139;1.5477,-1.3574,1.7872; 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 627 RIJ-ON(X) (HFX calculated with O(N)) on functions 627 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H8N2_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 74 Dim 181 ENuc 531.7244906620 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 8.882e-04 Time for diagonalization 0.005 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 0.008 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 627 RIJ-ON(X) (HFX calculated with O(N)) on functions 627 RIJ-COSX (HFX calculated with COS-X)) on IntName C9H8N2_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 74 Dim 181 ENuc 531.7259348839 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 8.880e-04 Time for diagonalization 0.005 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 0.008 sec 7 6 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2326,-.0139,-.071;-2.1413,.9049,.618;-3.3658,.5436,.2467;-3.2957,-.5973,-.6764;-2.0275,-.9428,-.8771;-.0003,-.0009,.0061;1.2321,.0107,.0826;2.1331,.77,-.7871;3.3615,.4928,-.3601;3.3009,-.4357,.7771;2.0351,-.7337,1.0546;-1.741,1.6696,1.2646;-4.2754,1.0242,.5788;-4.1456,-1.0884,-1.1292;-1.5339,-1.7021,-1.4629;1.7261,1.3857,-1.5735;4.2675,.8943,-.792;4.1553,-.8235,1.3139;1.5477,-1.3574,1.7872; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2326,-.013,-.0725;-2.1418,.8985,.6252;-3.3664,.5406,.2504;-3.2959,-.5936,-.6809;-2.0274,-.9376,-.8833;-.0003,-.0005,.0053;1.2321,.0108,.0821;2.1339,.7632,-.7925;3.3623,.4886,-.3634;3.3008,-.4315,.7804;2.0346,-.7263,1.0599;-1.7415,1.6578,1.2782;-4.276,1.0183,.5863;-4.1455,-1.082,-1.137;-1.5333,-1.6929,-1.4736;1.7271,1.3734,-1.5833;4.2684,.8866,-.7981;4.1548,-.8161,1.3201;1.5465,-1.3441,1.7968; 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2326,-.0123,-.0736;-2.1415,.9047,.6172;-3.3664,.545,.2448;-3.2965,-.5974,-.6762;-2.0282,-.9446,-.8744;-.0003,-.0005,.005;1.2322,.0107,.082;2.1337,.7716,-.7856;3.3623,.4937,-.3593;3.3015,-.4366,.7761;2.0353,-.7343,1.0529;-1.7403,1.6687,1.2639;-4.2756,1.0265,.5765;-4.1463,-1.0895,-1.128;-1.5343,-1.7061,-1.4568;1.7261,1.3887,-1.5705;4.2682,.8962,-.7905;4.1556,-.8257,1.3125;1.5472,-1.3588,1.7842; -455.402888310999 -455.402883854552 -455.402887300594 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H 0.111170 -0.039691 -0.022119 -0.022051 -0.039800 0.369976 0.111206 -0.039782 -0.022112 -0.022010 -0.039818 0.200263 0.213494 0.213506 0.200250 0.200235 0.213510 0.213477 0.200295 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H 7.4357 6.0002 6.2043 6.2040 6.0006 5.1994 7.4357 6.0005 6.2043 6.2040 6.0003 0.6356 0.6422 0.6421 0.6356 0.6356 0.6421 0.6422 0.6356 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4357 -0.0002 -0.2043 -0.2040 -0.0006 0.8006 -0.4357 -0.0005 -0.2043 -0.2040 -0.0003 0.3644 0.3578 0.3579 0.3644 0.3644 0.3579 0.3578 0.3644 3.5085 3.4088 3.7670 3.7669 3.4090 3.5573 3.5086 3.4090 3.7670 3.7669 3.4090 0.8425 0.8547 0.8546 0.8425 0.8425 0.8546 0.8547 0.8425 3.5085 3.4088 3.7670 3.7669 3.4090 3.5573 3.5086 3.4090 3.7670 3.7669 3.4090 0.8425 0.8547 0.8546 0.8425 0.8425 0.8546 0.8547 0.8425 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8154 0.8156 1.6714 1.7248 0.8426 1.1203 0.8594 1.7248 0.8594 0.8426 1.6713 0.8155 0.8158 1.7249 0.8425 1.1202 0.8594 1.7245 0.8594 0.8425 0 1 0 4 0 5 1 2 1 11 2 3 2 12 3 4 3 13 4 14 5 6 6 7 6 10 7 8 7 15 8 9 8 16 9 10 9 17 10 18 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H -0.435722 -0.000165 -0.204334 -0.204032 -0.000569 0.800613 -0.435672 -0.000527 -0.204337 -0.204021 -0.000346 0.364390 0.357845 0.357915 0.364378 0.364394 0.357930 0.357822 0.364436 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -412.5931 -412.5925 -299.6871 -294.8861 -294.8859 -294.8851 -294.8841 -293.9509 -293.9507 -293.9432 -293.9430 -42.4420 -41.1787 -35.9733 -35.0846 -32.4587 -32.4578 -30.2692 -29.4394 -27.9490 -27.9474 -26.4512 -26.3903 -24.6804 -24.6756 -23.8238 -23.6033 -23.1139 -23.1133 -22.0114 -22.0108 -21.5166 -21.4903 -19.1586 -19.1561 -17.1234 -17.0920 -12.0915 -12.0853 -8.0664 -8.0634 -7.0091 -6.3076 -6.2026 -4.3814 -4.1232 -4.1226 -4.0651 -3.4973 -2.4492 -2.1111 -2.1096 -1.7760 -1.4441 -1.4316 -1.4306 0.6922 0.8577 0.8609 0.9322 1.9989 3.2565 4.1593 4.1641 4.5220 4.5261 5.4228 5.9327 6.4113 6.8061 6.8082 6.8405 6.8457 6.9552 7.5940 7.5951 8.7346 9.1501 9.1523 9.3526 9.3719 9.7746 11.0415 11.5864 11.5922 13.2108 13.2130 13.6009 15.6480 15.6515 15.9079 16.6905 16.6946 17.0134 17.1474 17.4469 17.4481 18.5303 18.5359 18.8797 19.2044 20.1275 21.1716 21.5653 22.3657 22.3674 23.1121 24.7790 24.7800 25.4979 25.9065 27.5900 28.3666 28.4711 28.4824 29.3284 29.3290 31.8637 31.8674 32.8101 33.1023 33.2175 33.7947 34.9963 35.0074 35.5563 38.5240 39.3264 41.2470 41.8237 41.8335 44.0559 44.6641 46.8362 46.8729 47.0626 47.0670 48.8584 48.9107 48.9231 50.8970 50.8977 51.1465 53.6667 53.6681 54.1729 54.1749 54.4468 54.8729 54.9511 57.2352 58.1985 58.2154 60.2043 60.4376 61.0652 62.1631 65.2747 65.3717 65.4584 65.4603 68.3810 69.4853 69.4867 74.6309 74.6346 75.3830 79.1478 79.1711 80.5533 353.1352 354.1843 361.2122 361.2130 372.3664 374.0363 374.7046 380.1182 380.1202 517.0570 519.6586 136.1097 AuxInfo=1/0/N:3,4,9,10,2,5,8,11,6,1,7/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19nNC3C3C3C3C2NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s1s4;s1;s6;s7;s8;s9;s7s10;s2;s3;s4;s5;s8;s9;s10;s11;/rC:-1.2328,-.0157,-.0688;-2.1413,.906,.6164;-3.366,.5447,.2454;-3.2959,-.5974,-.6763;-2.0276,-.9432,-.8763;-.0005,-.0027,.0086;1.232,.0097,.0843;2.1317,.7703,-.7854;3.3609,.4938,-.3599;3.302,-.436,.7762;2.0365,-.7352,1.0543;-1.7405,1.6716,1.2615;-4.2754,1.0266,.576;-4.1456,-1.0884,-1.1296;-1.5336,-1.7028,-1.4612;1.7231,1.3865,-1.5706;4.266,.8965,-.7924;4.157,-.8241,1.3118;1.55,-1.3601,1.7863; -455.41945252 531.72449066 -987.14394318 -1640.97270078 653.82875759 -907.54976508 452.13031256 2.00727476 37.000097147629 37.000097147629 74.000194295257 -34.646169130570 -3.226224651443 -37.872393782014 -0.010811992 -0.010811796 -0.010811589 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -412.5934 -412.5928 -299.6883 -294.8865 -294.8858 -294.8850 -294.8838 -293.9516 -293.9514 -293.9438 -293.9436 -42.4430 -41.1800 -35.9741 -35.0852 -32.4589 -32.4575 -30.2712 -29.4412 -27.9511 -27.9479 -26.4504 -26.3896 -24.6837 -24.6740 -23.8252 -23.6048 -23.1124 -23.1117 -22.0125 -22.0115 -21.5169 -21.4907 -19.1601 -19.1553 -17.1232 -17.0918 -12.0961 -12.0835 -8.0675 -8.0615 -7.0091 -6.3084 -6.2034 -4.3761 -4.1237 -4.1228 -4.0618 -3.4983 -2.4494 -2.1103 -2.1073 -1.7763 -1.4454 -1.4326 -1.4307 0.6908 0.8566 0.8634 0.9314 1.9996 3.2554 4.1564 4.1663 4.5194 4.5284 5.4213 5.9354 6.4113 6.8039 6.8082 6.8434 6.8455 6.9563 7.5927 7.5943 8.7333 9.1482 9.1522 9.3521 9.3694 9.7741 11.0431 11.5821 11.5942 13.2094 13.2118 13.6025 15.6478 15.6520 15.9106 16.6897 16.6944 17.0150 17.1460 17.4446 17.4457 18.5297 18.5401 18.8804 19.2059 20.1247 21.1698 21.5645 22.3644 22.3667 23.1091 24.7810 24.7829 25.5010 25.9068 27.5893 28.3690 28.4730 28.4885 29.3295 29.3298 31.8621 31.8643 32.8100 33.1033 33.2190 33.7911 34.9883 35.0088 35.5568 38.5223 39.3295 41.2477 41.8215 41.8400 44.0509 44.6611 46.8346 46.8753 47.0616 47.0699 48.8479 48.9125 48.9331 50.8971 50.8977 51.1459 53.6680 53.6698 54.1721 54.1751 54.4456 54.8707 54.9444 57.2239 58.1909 58.2254 60.2040 60.4372 61.0658 62.1645 65.2781 65.3738 65.4592 65.4620 68.3796 69.4825 69.4857 74.6363 74.6403 75.3860 79.1340 79.1810 80.5542 353.1363 354.1863 361.2129 361.2144 372.3660 374.0352 374.7046 380.1182 380.1201 517.0570 519.6569 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H -0.435562 -0.000197 -0.204315 -0.204047 -0.000567 0.800627 -0.435520 -0.000664 -0.204208 -0.204160 -0.000232 0.364313 0.357843 0.357926 0.364305 0.364284 0.357933 0.357835 0.364405 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H 0.111196 -0.039682 -0.022102 -0.021990 -0.039842 0.370018 0.111234 -0.039799 -0.022077 -0.021967 -0.039835 0.200200 0.213511 0.213520 0.200187 0.200160 0.213531 0.213488 0.200249 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C N C C C C H H H H H H H H 7.4356 6.0002 6.2043 6.2040 6.0006 5.1994 7.4355 6.0007 6.2042 6.2042 6.0002 0.6357 0.6422 0.6421 0.6357 0.6357 0.6421 0.6422 0.6356 7.0000 6.0000 6.0000 6.0000 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0.00312 0.00793