Gaussian 09 GINC-KIMIK2033 CBGUSER 000268101 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3728.inp" -scrdir="/scratch/" chk=000268101.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268101 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 6 12 6 8 9 8 16 9 17 7 12 20 21 10 11 13 22 14 23 15 18 24 19 25 26 27 28 18 29 19 30 31 32 1.2142 1.2076 1.4375 1.4456 1.4558 1.3711 1.3558 1.3651 1.3588 1.5006 1.5294 1.1154 1.1198 1.4106 1.4105 1.3954 1.0931 1.3954 1.0886 1.4908 1.3983 1.0913 1.3994 1.0911 1.1089 1.0996 1.097 1.4035 1.0972 1.403 1.0971 1.0863 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 6 8 8 9 1 1 3 6 6 6 12 12 20 3 3 4 3 3 5 8 8 13 9 9 14 2 2 7 10 10 18 11 11 19 12 12 12 26 26 27 4 4 18 5 5 19 13 13 16 14 14 17 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 16 17 3 7 7 12 20 21 20 21 21 4 10 10 5 11 11 13 22 22 14 23 23 7 15 15 18 24 24 19 25 25 26 27 28 27 28 28 18 29 29 19 30 30 16 31 31 17 32 32 121.1323 121.479 116.0694 118.0222 117.6393 119.3233 124.1847 116.4114 113.9973 111.5684 109.3953 108.2643 108.821 104.3191 115.4367 122.0172 122.5203 117.0385 119.7489 123.2014 118.0989 121.156 120.7321 117.8647 120.7364 121.3811 119.3884 123.9174 116.6631 120.0891 119.6763 120.2346 119.8141 119.952 120.2338 110.7036 111.6555 112.666 107.3231 106.2891 107.9086 122.8306 115.5562 121.6127 122.7253 115.6783 121.5958 118.4379 120.9674 120.5944 118.7462 120.7789 120.4745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 9 9 6 6 9 9 6 6 8 8 16 16 8 8 17 17 9 9 1 1 1 3 3 3 6 6 20 20 21 21 3 3 4 4 3 3 5 5 8 8 22 22 9 9 23 23 2 2 2 7 7 7 10 10 24 24 11 11 25 25 4 4 29 29 5 5 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 6 8 8 8 8 9 9 9 9 8 8 16 16 9 9 17 17 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 1 7 1 7 4 10 4 10 5 11 5 11 3 10 18 29 3 11 19 30 12 20 21 12 20 21 2 15 2 15 2 15 13 22 13 22 14 23 14 23 18 24 18 24 19 25 19 25 26 27 28 26 27 28 16 31 16 31 17 32 17 32 13 31 13 31 14 32 14 32 -2.5581 -179.4308 -168.9262 14.2011 -151.5928 30.2127 15.477 -162.7175 47.8298 -130.9899 -119.1915 61.9888 -178.3192 -0.1348 -0.1167 -179.8428 -179.7726 -0.9973 0.2707 -179.4673 -14.1301 -137.1448 107.9505 162.5737 39.559 -75.3457 -124.143 57.8071 0.6532 -177.3967 113.461 -64.5889 178.4272 -2.8769 0.3609 179.0568 179.8822 -1.6334 1.1386 179.6231 -0.3379 179.68 -179.0396 0.9783 -0.5387 179.4763 -179.0129 1.0022 119.8192 0.3108 -121.3139 -62.2284 178.2633 56.6385 0.1065 179.8903 -179.9115 -0.1277 -0.1238 179.6699 179.8611 -0.3452 0.1307 -179.6539 179.8406 0.056 0.2755 -179.5189 179.9983 0.2039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8841 LenP2D= 28979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.29D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00139 0.00318 0.00868 0.01049 0.01106 0.01658 0.01988 0.02009 0.02026 0.02062 0.02070 0.02073 0.02079 0.02096 0.02111 0.02122 0.02130 0.02134 0.02172 0.02179 0.02291 0.02705 0.03307 0.03780 0.04754 0.06454 0.07114 0.07526 0.09943 0.13517 0.14718 0.15862 0.15945 0.16000 0.16000 0.16000 0.16002 0.16007 0.16013 0.16065 0.16449 0.21410 0.21820 0.21996 0.22284 0.22425 0.22548 0.24408 0.24526 0.24721 0.25093 0.25274 0.25799 0.26947 0.28622 0.31622 0.32083 0.32671 0.33186 0.33599 0.33997 0.34007 0.34075 0.34402 0.34662 0.34692 0.34916 0.35071 0.35194 0.35415 0.36493 0.37437 0.39586 0.40947 0.41203 0.42517 0.43788 0.44143 0.44615 0.45663 0.45974 0.46103 0.50307 0.51125 0.52258 0.52785 0.74706 0.83266 0.99429 RFO step: Lambda=-2.47471479D-07. 1 2 3 0.00194627 0.00000241 0.00000000 0.00000168 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38961 2.37938 2.67477 2.72586 2.75726 2.57862 2.56975 2.56415 2.58045 2.90668 2.90794 2.08651 2.09319 2.68809 2.67028 2.66531 2.05733 2.66415 2.06575 2.86364 2.67224 2.06949 2.67468 2.06868 2.08913 2.07986 2.09168 2.66756 2.07092 2.66795 2.07031 2.06708 2.06780 2.16742 2.08416 2.02620 2.07006 2.05173 2.13751 2.13234 2.01302 1.98203 1.92463 1.87985 1.88538 1.91683 1.87227 1.98578 2.15924 2.13812 2.03285 2.09259 2.15760 2.05582 2.10085 2.12636 2.06413 2.09559 2.12340 2.08965 2.14135 2.05177 2.09857 2.08134 2.10327 2.07651 2.09932 2.10735 1.89458 1.92679 1.93000 1.92632 1.86890 1.91637 2.15011 2.01817 2.11488 2.14878 2.02023 2.11416 2.05368 2.12471 2.10479 2.06757 2.11766 2.09795 -0.00192 -3.11700 -3.02746 0.14064 -2.93919 0.21196 0.08986 -3.04218 1.14764 -1.97667 -1.88710 1.27178 -3.13024 0.00193 -0.00318 -3.13946 -3.12639 -0.00279 -0.00547 3.14092 -0.24989 -2.36863 1.87675 2.86528 0.74654 -1.29127 -1.99563 1.17616 0.14491 -2.96648 2.18162 -0.92977 3.13054 -0.02937 -0.00068 3.12259 3.13007 -0.02349 0.00706 3.13668 0.00059 3.14130 -3.12240 0.01831 -0.00313 3.13875 -3.13255 0.00933 2.09594 -0.01761 -2.14189 -1.07682 3.09281 0.96853 -0.00170 3.13858 3.14078 -0.00212 -0.00438 3.13954 3.13692 -0.00234 0.00307 -3.13722 3.13907 -0.00122 0.00906 -3.13483 -3.13758 0.00171 0.00000 0.00009 0.00013 -0.00004 -0.00006 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00008 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00008 -0.00010 0.00001 0.00003 0.00000 0.00006 0.00005 -0.00011 -0.00004 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00006 0.00009 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00000 0.00033 -0.00005 -0.00016 -0.00010 0.00000 -0.00006 -0.00002 0.00029 0.00029 0.00002 -0.00016 0.00009 0.00003 0.00002 0.00001 0.00006 0.00004 0.00022 0.00012 0.00003 0.00010 0.00003 0.00003 0.00013 -0.00004 0.00005 -0.00001 0.00008 -0.00001 0.00004 0.00003 0.00002 0.00006 -0.00007 -0.00002 -0.00002 0.00014 0.00008 -0.00022 -0.00079 -0.00020 0.00014 0.00030 0.00028 0.00033 -0.00018 0.00011 0.00008 0.00020 -0.00021 0.00002 -0.00005 0.00003 0.00002 0.00005 0.00001 -0.00006 0.00020 0.00032 -0.00051 -0.00001 -0.00004 0.00005 -0.00007 -0.00001 0.00008 -0.00024 0.00006 0.00011 -0.00045 0.00038 0.00014 0.00002 -0.00005 0.00003 0.00006 -0.00006 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00010 0.00012 -0.00023 -0.00001 0.00066 0.00023 0.00079 0.00036 0.00136 0.00076 0.00124 0.00064 -0.00036 0.00007 0.00014 -0.00024 -0.00042 0.00021 -0.00007 -0.00020 0.00067 0.00098 0.00061 0.00045 0.00077 0.00040 0.00285 0.00247 0.00229 0.00191 0.00300 0.00262 0.00027 0.00041 -0.00020 -0.00006 0.00044 0.00045 -0.00021 -0.00020 0.00012 0.00009 -0.00003 -0.00005 0.00007 0.00013 0.00006 0.00011 -0.00176 -0.00109 -0.00137 -0.00137 -0.00070 -0.00098 0.00008 0.00018 0.00010 0.00021 0.00005 0.00007 -0.00001 0.00001 -0.00022 -0.00032 0.00018 0.00008 -0.00005 -0.00007 0.00008 0.00006 -0.00007 -0.00001 -0.00006 -0.00011 0.00004 0.00009 -0.00002 -0.00003 -0.00001 -0.00004 0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00007 -0.00003 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00020 -0.00019 0.00005 0.00007 0.00001 0.00001 0.00006 -0.00006 -0.00022 -0.00018 0.00020 -0.00002 -0.00007 0.00032 -0.00001 0.00013 -0.00012 0.00007 -0.00004 -0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00013 0.00002 -0.00014 0.00005 -0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00027 0.00006 0.00002 -0.00004 0.00002 0.00020 0.00001 0.00004 -0.00004 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00045 -0.00082 -0.00106 -0.00143 -0.00167 -0.00113 -0.00109 -0.00055 0.00110 0.00166 0.00052 0.00109 0.00029 -0.00025 0.00016 -0.00020 0.00021 -0.00038 0.00034 -0.00010 0.00111 0.00142 0.00102 0.00148 0.00179 0.00139 0.00066 0.00037 0.00027 -0.00003 0.00060 0.00031 -0.00035 -0.00046 0.00023 0.00013 -0.00035 -0.00030 0.00026 0.00031 -0.00013 -0.00007 -0.00002 0.00004 -0.00008 -0.00003 -0.00014 -0.00009 -0.00246 -0.00227 -0.00259 -0.00215 -0.00197 -0.00228 0.00005 0.00002 -0.00001 -0.00005 0.00005 0.00010 0.00000 0.00005 -0.00006 -0.00003 0.00031 0.00035 -0.00019 -0.00023 0.00028 0.00023 0.00002 0.00000 0.00028 -0.00016 -0.00013 -0.00001 -0.00002 -0.00009 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0.00002 -0.00005 -0.00001 -0.00001 0.00010 -0.00008 0.00003 -0.00421 -0.00336 -0.00396 -0.00352 -0.00267 -0.00326 0.00013 0.00020 0.00009 0.00016 0.00010 0.00017 -0.00001 0.00006 -0.00028 -0.00035 0.00049 0.00042 -0.00024 -0.00031 0.00036 0.00029 2.38962 2.37938 2.67505 2.72570 2.75713 2.57861 2.56973 2.56406 2.58042 2.90694 2.90826 2.08649 2.09301 2.68819 2.67034 2.66532 2.05732 2.66418 2.06580 2.86392 2.67232 2.06952 2.67476 2.06870 2.08919 2.07993 2.09158 2.66757 2.07092 2.66800 2.07031 2.06710 2.06782 2.16764 2.08403 2.02618 2.07011 2.05172 2.13766 2.13248 2.01274 1.98102 1.92424 1.88020 1.88566 1.91703 1.87292 1.98560 2.15947 2.13808 2.03311 2.09234 2.15759 2.05580 2.10090 2.12634 2.06421 2.09555 2.12336 2.08998 2.14168 2.05112 2.09862 2.08126 2.10331 2.07641 2.09934 2.10744 1.89407 1.92690 1.93013 1.92583 1.86930 1.91671 2.15014 2.01816 2.11488 2.14884 2.02022 2.11412 2.05362 2.12474 2.10483 2.06756 2.11768 2.09794 -0.00246 -3.11770 -3.02875 0.13920 -2.94020 0.21105 0.08956 -3.04237 1.15010 -1.97425 -1.88534 1.27350 -3.13031 0.00175 -0.00287 -3.13989 -3.12660 -0.00297 -0.00520 3.14063 -0.24811 -2.36623 1.87838 2.86721 0.74909 -1.28948 -1.99212 1.17900 0.14746 -2.96460 2.18523 -0.92684 3.13046 -0.02942 -0.00065 3.12266 3.13016 -0.02333 0.00710 3.13680 0.00058 3.14132 -3.12245 0.01830 -0.00314 3.13885 -3.13264 0.00935 2.09173 -0.02098 -2.14585 -1.08033 3.09014 0.96527 -0.00158 3.13877 3.14087 -0.00196 -0.00428 3.13971 3.13692 -0.00228 0.00279 -3.13757 3.13957 -0.00080 0.00882 -3.13514 -3.13723 0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000028 0.008101 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.295356e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 6 12 6 8 9 8 16 9 17 7 12 20 21 10 11 13 22 14 23 15 18 24 19 25 26 27 28 18 29 19 30 31 32 1.2645 1.2591 1.4154 1.4425 1.4591 1.3645 1.3599 1.3569 1.3655 1.5382 1.5388 1.1041 1.1077 1.4225 1.4131 1.4104 1.0887 1.4098 1.0931 1.5154 1.4141 1.0951 1.4154 1.0947 1.1055 1.1006 1.1069 1.4116 1.0959 1.4118 1.0956 1.0938 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 6 8 8 9 1 1 3 6 6 6 12 12 20 3 3 4 3 3 5 8 8 13 9 9 14 2 2 7 10 10 18 11 11 19 12 12 12 26 26 27 4 4 18 5 5 19 13 13 16 14 14 17 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 16 17 3 7 7 12 20 21 20 21 21 4 10 10 5 11 11 13 22 22 14 23 23 7 15 15 18 24 24 19 25 25 26 27 28 27 28 28 18 29 29 19 30 30 16 31 31 17 32 32 124.1839 119.4138 116.0927 118.6056 117.5555 122.4702 122.174 115.3376 113.5617 110.2731 107.7073 108.0242 109.8262 107.2734 113.7771 123.7151 122.5055 116.4738 119.8966 123.6216 117.7897 120.37 121.8316 118.2658 120.0687 121.6618 119.7281 122.6901 117.5579 120.2394 119.2519 120.5087 118.9752 120.2824 120.7424 108.5517 110.3967 110.581 110.3697 107.0799 109.7999 123.1925 115.6329 121.1739 123.1162 115.7507 121.1325 117.6671 121.7371 120.5958 118.4632 121.3331 120.2036 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 9 9 6 6 9 9 6 6 8 8 16 16 8 8 17 17 9 9 1 1 1 3 3 3 6 6 20 20 21 21 3 3 4 4 3 3 5 5 8 8 22 22 9 9 23 23 2 2 2 7 7 7 10 10 24 24 11 11 25 25 4 4 29 29 5 5 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 6 8 8 8 8 9 9 9 9 8 8 16 16 9 9 17 17 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 1 7 1 7 4 10 4 10 5 11 5 11 3 10 18 29 3 11 19 30 12 20 21 12 20 21 2 15 2 15 2 15 13 22 13 22 14 23 14 23 18 24 18 24 19 25 19 25 26 27 28 26 27 28 16 31 16 31 17 32 17 32 13 31 13 31 14 32 14 -0.11 -178.591 -173.4609 8.0581 -168.403 12.1444 5.1486 -174.304 65.7549 -113.2548 -108.1226 72.8677 -179.3497 0.1105 -0.1819 -179.8778 -179.1292 -0.1601 -0.3133 179.9617 -14.3175 -135.7126 107.5297 164.1685 42.7733 -73.9843 -114.3413 67.3892 8.3027 -169.9668 124.9979 -53.2716 179.367 -1.6828 -0.0391 178.9112 179.3399 -1.3459 0.4044 179.7187 0.0338 179.9833 -178.9002 1.0493 -0.1793 179.8372 -179.4821 0.5344 120.0886 -1.0092 -122.7215 -61.697 177.2052 55.4929 -0.0976 179.8272 179.9535 -0.1217 -0.251 179.8824 179.7325 -0.1342 0.1761 -179.7496 179.8556 -0.0701 0.5191 -179.6127 -179.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.824286 0.000000 2.291348 4.620756 0.000000 4.068103 6.996900 2.381627 0.000000 4.100699 5.135306 2.406164 3.579314 0.000000 1.214213 3.474382 1.437488 3.666430 2.995280 0.000000 2.402842 2.368581 2.497445 4.842037 2.920592 1.500612 0.000000 2.785728 5.851930 1.445573 1.371085 3.472392 2.510929 3.846977 0.000000 3.610927 5.048152 1.455764 2.696982 1.365126 2.524107 2.884721 2.461410 0.000000 2.710507 6.122516 2.498318 2.439076 4.773888 3.004132 4.471601 1.410586 3.762190 0.000000 4.698937 5.824715 2.479192 3.010179 2.441664 3.663114 3.962245 3.079174 1.410474 4.302218 0.000000 2.847172 1.207599 3.830312 6.173595 4.407336 2.541225 1.529439 5.033135 4.396918 5.335376 5.395886 0.000000 4.003950 7.498607 3.750520 2.805897 5.858518 4.377484 5.854169 2.406431 4.847249 1.395368 5.204089 6.710641 0.000000 5.938813 6.599433 3.740872 4.061878 2.811785 4.825085 4.834974 4.377535 2.403439 5.657275 1.395436 6.262006 6.487943 0.000000 2.902796 2.385336 4.517653 6.666985 5.186944 3.097908 2.570593 5.503677 5.295860 5.610875 6.464968 1.490785 6.892674 7.392568 0.000000 4.976479 8.179424 3.629227 1.355768 4.903172 4.809189 6.096137 2.337654 4.040543 2.766383 4.169997 7.346865 2.407143 5.135677 7.730230 0.000000 5.440187 5.974056 3.648642 4.460597 1.358751 4.301425 3.995026 4.619048 2.330393 5.979938 2.767986 5.406953 6.981155 2.411436 6.282181 5.710005 0.000000 4.992986 8.442076 4.204783 2.423059 5.926566 5.139007 6.565407 2.761019 4.973337 2.420499 5.162791 7.621394 1.398329 6.278114 7.870734 1.403510 6.880316 0.000000 6.260058 6.674952 4.206192 4.694187 2.423964 5.094058 4.858168 5.023264 2.750654 6.389303 2.418128 6.276058 7.289608 1.399398 7.322156 5.841800 1.402958 7.067556 0.000000 3.214876 2.471648 2.679012 4.974106 2.856892 2.174066 1.115402 4.088267 2.666825 4.829146 3.415406 2.156987 6.196453 4.165130 3.494057 6.265231 3.688174 6.827520 4.289822 0.000000 3.050417 3.047198 2.897372 5.019955 2.453090 2.149855 1.119810 4.241430 2.942183 5.056610 4.154632 2.167539 6.382942 4.807840 2.870270 6.312344 3.424349 6.937835 4.517305 1.765198 0.000000 2.137332 5.465600 2.758382 3.425780 5.126945 2.743864 4.150727 2.186370 4.166792 1.093133 4.802002 4.732024 2.168167 6.188466 4.929029 3.859252 6.399946 3.416039 6.889045 4.588471 4.887718 0.000000 4.795584 6.105661 2.709319 2.964291 3.418404 3.921781 4.429656 2.962777 2.178051 3.950882 1.088579 5.749126 4.733426 2.171235 6.825085 3.917492 3.856029 4.731466 3.414615 3.874922 4.843779 4.458897 0.000000 4.481624 7.957673 4.646379 3.897199 6.851555 5.063990 6.537713 3.401066 5.836465 2.155422 6.193238 7.210066 1.091304 7.504254 7.276964 3.403512 8.013111 2.164042 8.336504 6.926142 7.144421 2.494356 5.654147 0.000000 6.835132 7.382128 4.632147 4.712932 3.902911 5.754544 5.780176 5.119238 3.400496 6.314949 2.158288 7.153139 7.029501 1.091132 8.348388 5.618699 3.406448 6.736467 2.164853 5.018258 5.832148 6.874565 2.507169 8.016461 0.000000 2.211164 3.106552 4.225735 6.182554 5.325501 2.818125 2.867663 4.964103 5.255274 4.855656 6.437362 2.149673 6.056581 7.507876 1.108937 7.118421 6.551588 7.106064 7.567512 3.864419 3.303099 4.111315 6.683562 6.351031 8.457093 0.000000 3.819782 2.570475 5.542197 7.709060 6.227788 4.112605 3.517982 6.503102 6.324985 6.492537 7.435938 2.154377 7.745588 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13241 0.85926 0.96760 0.84832 1.32726 1.07568 1.02047 0.43781 0.19855 0.36385 1.13246 0.85921 0.97669 0.83763 1.19258 1.12607 1.08379 0.34821 0.37479 0.23743 1.15922 0.83091 0.81778 0.77527 0.95717 0.95074 1.16992 0.09563 0.09425 0.43676 1.15971 0.83033 0.88344 0.75016 0.92465 1.15392 0.86048 -0.07119 0.30129 0.25280 1.15973 0.83030 0.88501 0.76205 0.96106 0.98780 0.98602 0.27142 -0.03442 0.21950 1.17453 0.81401 0.79519 0.23644 0.87578 0.87983 0.73634 0.03934 0.04281 0.14764 1.17418 0.81407 0.72338 0.69735 0.86753 0.90966 0.94544 0.10081 0.15426 0.22618 1.17439 0.81414 0.77136 0.30395 0.82273 0.91112 0.81594 -0.03360 0.09366 0.16698 1.17439 0.81405 0.77174 0.33076 0.86003 0.81778 0.86447 0.17221 -0.06922 0.09110 1.17434 0.81406 0.75586 0.51207 0.94672 0.90399 0.78415 0.08061 0.06109 0.22606 1.17436 0.81404 0.75869 0.50597 0.82829 0.93513 0.86341 0.18530 0.01317 0.17798 1.17461 0.81386 0.79551 0.32596 0.84047 0.78757 0.84323 0.09441 0.08626 0.04599 1.17441 0.81410 0.76005 0.51011 0.90908 0.94302 0.76103 -0.02843 0.14731 0.20130 1.17441 0.81413 0.76152 0.49736 0.81915 0.92805 0.86631 0.17907 -0.00009 0.12981 1.17415 0.81427 0.72700 0.70217 0.94413 0.91160 0.90542 0.22147 0.20286 0.18862 1.17441 0.81417 0.76916 0.49524 0.88555 0.92273 0.78084 0.14958 0.16010 0.21159 1.17442 0.81416 0.77064 0.49127 0.83532 0.87008 0.88258 0.19844 0.13718 0.18358 1.17436 0.81416 0.75575 0.50633 0.93016 0.91249 0.78933 0.11307 -0.01969 0.20842 1.17437 0.81415 0.75711 0.50801 0.82078 0.95065 0.85591 0.11438 0.14392 0.03407 0.50013 0.22871 0.49010 0.22099 0.50590 0.20292 0.51477 0.22442 0.51649 0.24023 0.51624 0.24022 0.49415 0.20824 0.50782 0.24642 0.50723 0.25645 0.51579 0.24192 0.51548 0.23956 0.51687 0.24678 0.51607 0.24627 3.8817 -1.7501 -0.2274 4.2640 -111.8028 -91.3444 -114.7530 5.1671 13.7329 -2.0957 -5.8361 14.6223 -8.7863 5.1671 13.7329 -2.0957 148.1392 -15.3693 -53.7527 41.8367 34.5887 -83.1140 42.0142 1.8169 -6.3722 -9.5056 -3951.3570 -2411.8297 -481.2175 6.8514 399.9336 -4.4929 95.5315 249.5397 69.9600 -1031.5545 -830.0307 -545.7676 -14.2701 102.3143 -30.8773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788303 0.000000 2.350374 4.618287 0.000000 4.234659 6.930757 2.351566 0.000000 4.212688 5.336054 2.394830 3.432051 0.000000 1.264526 3.488801 1.415428 3.683364 3.062383 0.000000 2.456901 2.423822 2.496552 4.826091 3.029490 1.538151 0.000000 2.907502 5.856032 1.442464 1.364549 3.378410 2.525551 3.871873 0.000000 3.653610 4.979346 1.459077 2.637585 1.356891 2.482107 2.799040 2.461905 0.000000 2.797053 6.221669 2.526256 2.443681 4.682828 3.037536 4.557279 1.422474 3.802795 0.000000 4.656713 5.457234 2.486149 3.040737 2.441553 3.519199 3.687118 3.173598 1.413054 4.476345 0.000000 2.863443 1.259113 3.835389 6.184348 4.531857 2.574133 1.538816 5.079547 4.318166 5.456135 5.089386 0.000000 4.151284 7.608691 3.780089 2.815005 5.730596 4.439029 5.953392 2.425592 4.877055 1.410421 5.393724 6.862141 0.000000 5.923616 6.238402 3.763966 4.082414 2.834222 4.717939 4.576095 4.462317 2.423029 5.818484 1.409806 5.954233 6.659249 0.000000 3.062854 2.437777 4.614272 6.869858 5.298300 3.238184 2.611892 5.692255 5.286482 5.847031 6.279189 1.515375 7.199182 7.176807 0.000000 5.176898 8.144285 3.614534 1.359854 4.723551 4.850389 6.108549 2.342654 3.991098 2.780034 4.241389 7.399720 2.417858 5.182863 7.998072 0.000000 5.528389 6.091575 3.646620 4.335889 1.365515 4.332574 4.014670 4.557916 2.328106 5.927828 2.771216 5.441031 6.887933 2.429250 6.294276 5.544568 0.000000 5.198299 8.495936 4.224571 2.437953 5.766414 5.210106 6.638781 2.786015 4.972631 2.449042 5.315645 7.747259 1.414088 6.405461 8.196581 1.411611 6.742292 0.000000 6.299234 6.536243 4.223327 4.643651 2.442211 5.056470 4.719942 5.040750 2.764639 6.450335 2.433953 6.116073 7.331617 1.415379 7.188688 5.778306 1.411821 7.059536 0.000000 3.245731 2.510006 2.673404 4.857151 2.987406 2.182187 1.104134 4.076425 2.561302 4.927185 3.051618 2.153720 6.279769 3.821516 3.514189 6.173625 3.721779 6.834126 4.118702 0.000000 3.071445 3.167669 2.856467 5.007939 2.561039 2.151570 1.107669 4.220008 2.854723 5.038888 3.927575 2.179703 6.386971 4.598476 2.838587 6.311761 3.456998 6.954967 4.406601 1.781108 0.000000 2.105200 5.632241 2.785942 3.419275 5.057705 2.755907 4.258532 2.185087 4.217903 1.088691 4.976288 4.880466 2.189582 6.358056 5.133370 3.868027 6.369769 3.446766 6.967723 4.763651 4.847987 0.000000 4.683309 5.554798 2.706990 3.074968 3.415388 3.707135 4.069397 3.122084 2.177057 4.225079 1.093148 5.323004 5.057816 2.190985 6.564851 4.110210 3.863382 5.028019 3.439176 3.405447 4.556082 4.715393 0.000000 4.600639 8.116405 4.683228 3.910102 6.728157 5.128619 6.660232 3.421536 5.879906 2.167517 6.408066 7.395269 1.095130 7.705072 7.601271 3.421359 7.926282 2.184334 8.397849 7.056344 7.148089 2.520003 6.009123 0.000000 6.786240 6.871975 4.658636 4.778373 3.928915 5.613266 5.455853 5.240923 3.423116 6.536179 2.177703 6.744602 7.283223 1.094700 8.051852 5.735303 3.431072 6.949587 2.187630 4.591499 5.574197 7.100290 2.535679 8.310279 0.000000 2.365860 3.134154 4.312719 6.419073 5.364194 2.930523 2.873175 5.169062 5.244103 5.107202 6.315033 2.141155 6.396672 7.359045 1.105520 7.433104 6.515771 7.478342 7.452899 3.879513 3.185617 4.309643 6.521341 6.705732 8.259972 0.000000 3.937889 2.579217 5.618831 7.888570 6.341182 4.223488 3.543075 6.675236 6.293196 6.731995 7.197173 2.161077 8.064315 8.073299 1.100613 8.997777 7.280591 9.131113 8.116509 4.304116 3.833400 5.931005 7.418470 8.381679 8.893352 1.811234 0.000000 3.605549 3.172305 4.852554 7.035782 5.076175 3.602550 2.859849 5.970783 5.347483 6.265040 6.450988 2.168130 7.597708 7.216002 1.106871 8.192226 5.980646 8.492343 7.011179 3.799495 2.638916 5.664717 6.904095 8.066730 8.155587 1.779363 1.806055 0.000000 6.189326 8.995047 4.434514 2.083155 5.120722 5.752753 6.899672 3.311360 4.511681 3.874941 4.583895 8.267247 3.426671 5.274439 8.915167 1.095884 5.714503 2.189780 5.811164 6.876908 7.017274 4.962308 4.519114 4.352527 5.719859 8.404591 9.937405 9.044543 0.000000 6.153635 6.628493 4.483744 5.159629 2.089205 5.020417 4.591511 5.381782 3.300282 6.704731 3.866023 5.912389 7.649911 3.434933 6.591659 6.309191 1.095559 7.494755 2.189262 4.439688 3.814868 7.113399 4.957515 8.669792 4.357813 6.868034 7.562857 6.100994 6.430665 0.000000 6.223225 9.563608 5.316285 3.418160 6.773592 6.293942 7.731340 3.879255 6.013692 3.450526 6.281152 8.822772 2.196237 7.298337 9.235813 2.181964 7.687456 1.093850 7.957126 7.921378 8.037322 4.370018 5.956844 2.545476 7.770244 8.478794 10.156143 9.531283 2.535629 8.411933 0.000000 7.365543 7.351432 5.316361 5.621156 3.420610 6.116935 5.669548 6.107630 3.858128 7.523017 3.437282 6.997919 8.359745 2.193487 8.068000 6.676691 2.178288 8.004050 1.094233 5.030970 5.285809 8.059316 4.365447 9.435685 2.543990 8.406413 8.961122 7.824915 6.585593 2.528739 8.852819 0.000000 0.4477909 0.3111543 0.2018093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8842 LenP2D= 28930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.27D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.507301275452 -854.347268133479 0.160033141973 -854.765081160719 -0.417813027240 -854.829016728973 -0.063935568254 -854.862763087377 -0.033746358404 -854.868412407881 -0.005649320504 -854.869075172496 -0.000662764615 -854.869116370996 -0.000041198500 -854.869123133227 -0.000006762230 -854.869156013863 -0.000032880636 -854.869155967014 0.000000046849 -854.869156374256 -0.000000407242 -854.869156500755 -0.000000126499 -854.869156526013 -0.000000025258 -854.869156528293 -0.000000002279 -854.869156528407 -0.000000000115 -854.869156528432 -0.000000000025 -854.869156528 17 8.514667696649e+02 -4.701322151374e+03 1.640920355512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52717430e+00 -6.88525245e-01 -8.94781842e-02 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 8 8 7 7 7 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 -0.009989682 0.068274710 -0.013250897 -0.040463434 -0.012956760 0.067647846 0.003013524 -0.008834350 -0.005162032 -0.009563558 -0.000441142 0.002088704 0.003508028 0.008384805 0.001579765 0.024464109 -0.056983871 0.009429308 -0.006558115 -0.022689018 -0.000433365 0.000253059 -0.009534691 0.001153492 -0.007976593 0.004734321 -0.002641555 -0.011209065 0.005560051 0.004890380 -0.000182435 0.007267472 -0.001692383 0.037068937 0.007098486 -0.053826763 0.001433922 0.009711150 0.001785583 0.007457875 -0.004543768 0.008956049 -0.008991704 0.021251639 -0.008913789 0.002166772 -0.005468461 -0.001632687 -0.004516062 -0.000930111 -0.004261739 0.009871600 -0.000035037 -0.003709383 -0.002265643 -0.008426336 -0.004552612 0.000063082 0.005687957 -0.003631147 0.002803986 0.005890475 0.003661256 0.003268256 -0.002444201 -0.000668901 0.000451692 0.002379112 0.001853152 -0.000033006 0.002387675 0.000894617 0.001464207 -0.001176757 0.001926699 0.000677904 -0.004751062 0.000776825 -0.002830027 -0.002067461 0.003079377 0.001436304 -0.005026201 -0.004716262 -0.000281702 0.000858764 0.000360341 0.000512503 -0.000051675 0.000971737 0.005189529 0.001610365 -0.001202464 -0.000244262 -0.004736082 -0.000759151 0.068274710 0.015239249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.880792747336 -854.880927373701 -0.000134626365 -854.880926779259 0.000000594442 -854.881010248023 -0.000083468764 -854.881008940505 0.000001307518 -854.881010911213 -0.000001970707 -854.881010891248 0.000000019965 -854.881010937325 -0.000000046077 -854.881010937927 -0.000000000602 -854.881010938121 -0.000000000195 -854.881010938145 -0.000000000024 -854.881010938 11 8.508176736609e+02 -4.684988767023e+03 1.633112528716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757402 -18.755231 -14.063579 -14.018419 -14.008186 -10.027665 -9.996048 -9.993534 -9.992719 -9.955189 -9.946991 -9.942050 -9.936364 -9.934838 -9.930755 -9.921745 -9.918599 -9.918330 -9.888720 -0.974516 -0.950126 -0.917995 -0.884780 -0.847174 -0.751283 -0.739271 -0.723105 -0.711672 -0.691261 -0.655551 -0.609274 -0.600291 -0.590916 -0.574019 -0.534154 -0.508806 -0.476654 -0.467737 -0.457882 -0.457456 -0.448950 -0.434812 -0.425618 -0.416546 -0.404656 -0.399749 -0.391148 -0.385335 -0.375206 -0.372126 -0.364807 -0.362264 -0.354589 -0.349848 -0.340029 -0.329588 -0.328806 -0.306871 -0.286800 -0.276365 -0.266714 -0.258621 -0.230115 -0.222131 -0.218852 -0.213965 -0.198915 -0.080026 -0.073369 -0.072786 -0.063407 -0.060535 -0.022443 0.058754 0.078529 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1.237577 1.265036 1.329846 1.346844 1.383413 1.435761 1.481647 1.504983 1.557630 1.640672 1.713260 22.291061 22.367914 22.410983 22.472493 22.484885 22.496433 22.539803 22.552497 22.604446 22.617641 22.621912 22.643165 22.708473 22.727459 31.499594 31.550921 31.570129 41.515672 41.555757 29.116862 29.117225 22.044252 22.045161 22.045132 15.958321 15.955763 15.957533 15.956952 15.955647 15.955792 15.955905 15.954123 15.955374 15.955762 15.955261 15.953321 15.953894 15.954436 2.404567 2.646822 2.011608 1.864524 2.004724 1.698010 1.699358 1.616167 1.731911 1.700321 1.489881 1.618057 1.632741 1.607770 1.645593 1.608095 1.384195 1.578790 1.328136 1.342203 1.420397 1.442022 1.473264 1.175609 1.352277 1.364581 1.355258 1.415419 1.463879 1.328295 1.333136 1.407602 1.384180 1.721847 1.489901 1.584727 1.438972 1.491204 1.787342 1.551036 1.340748 1.293405 1.298689 1.901870 2.297560 1.734796 1.869046 2.331588 1.687330 1.501109 1.791406 2.079096 1.570046 1.965585 1.822352 1.699282 1.551219 1.434759 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2.803938 2.899112 3.377074 3.160899 3.430808 4.007807 4.372263 4.941398 5.195751 57.406463 57.406222 57.410275 57.405459 57.406700 57.405289 57.399062 57.401170 57.393274 57.381050 57.393060 57.396126 57.386065 57.385897 80.069360 80.071865 80.069544 105.847136 105.843061 8.508176736609D+02 PT4589.400S Thu Mar 1 20:14:53 2018 Mulliken charges: 1 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 O O N N N 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 -0.231203 -0.168864 -0.287643 -0.045576 -0.028484 0.258098 -0.612849 0.159346 0.172701 -0.258965 -0.256341 0.192129 -0.191996 -0.169736 -0.791687 -0.363379 -0.357670 -0.184372 -0.173348 0.271163 0.288912 0.291177 0.260806 0.243283 0.243543 0.297607 0.245757 0.236319 0.242298 0.244960 0.236352 0.237662 0.00000 -10.02766 -9.99605 -9.99353 -9.99272 -9.95519 -9.94699 -9.94205 -9.93636 -9.93484 -9.93076 -9.92174 -9.91860 -9.91833 -9.88872 -0.97452 -0.95013 -0.91799 -0.88478 -0.84717 -0.75128 -0.73927 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13250 0.85919 0.97020 0.87181 1.31426 1.04422 1.02498 0.44754 0.21987 0.38514 1.13256 0.85914 0.97944 0.86407 1.20951 1.08715 1.06430 0.38755 0.38389 0.23969 1.15919 0.83093 0.81832 0.76465 0.96450 0.95426 1.16704 0.08456 0.08212 0.42600 1.15969 0.83034 0.88203 0.74878 0.92791 1.16249 0.85422 -0.08639 0.29816 0.28133 1.15974 0.83028 0.88685 0.76332 0.89741 0.99399 1.03912 0.27207 -0.03794 0.18648 1.17459 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0.91255 0.77128 0.10505 -0.03975 0.24077 1.17441 0.81417 0.75767 0.51777 0.78272 0.94676 0.88002 0.17756 0.14018 -0.02649 0.50494 0.22180 0.49871 0.22259 0.50377 0.18237 0.51236 0.22851 0.51446 0.24454 0.51387 0.24246 0.49682 0.21188 0.50649 0.24605 0.50416 0.26940 0.51634 0.24174 0.51573 0.23742 0.51315 0.25336 0.51275 0.25193 Mulliken charges: 1 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 O O N N N 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 -0.269727 -0.207300 -0.251573 -0.058572 0.008669 0.228523 -0.584416 0.174404 0.134714 -0.279808 -0.237622 0.205253 -0.185448 -0.176864 -0.765425 -0.359411 -0.359667 -0.183339 -0.164768 0.273255 0.278693 0.313860 0.259129 0.240998 0.243670 0.291294 0.247466 0.226443 0.241916 0.246845 0.233491 0.235320 0.00000 1.48192279e+00 -9.63599318e-01 -3.16418820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7667 -2.4492 -0.8043 4.5644 -110.2666 -91.5777 -116.3377 6.6983 14.2359 -3.5787 -4.2059 14.4829 -10.2771 6.6983 14.2359 -3.5787 128.3428 -25.8539 -56.7247 42.5605 36.0754 -85.1420 44.2543 -7.2441 -13.6111 -8.6576 -3849.9832 -2334.3428 -540.9394 -30.6003 436.2765 -26.8031 59.3118 321.5947 49.6016 -1054.4121 -890.5241 -528.6121 -11.0215 102.4922 -43.0665 0 -854.8810109 9.289E-9 4.947E-5 -3.1269711,10.7677142,-7.6407431,4.9800282,10.5840624,-2.6607063 C01 [X(C14H13N3O2)] 1.4819228 -0.9635993 -0.3164188 @ -0.000003219 0.000001149 -0.000008011 -0.000003868 0.000010832 0.000098468 0.000218734 -0.000111448 -0.000014222 0.000031050 0.000006871 0.000005963 0.000003831 -0.000004751 0.000032398 -0.000159971 0.000105201 0.000040136 0.000101126 -0.000189500 -0.000093689 -0.000104917 -0.000035222 0.000019844 -0.000070180 0.000067155 -0.000062221 0.000018683 0.000028918 0.000005932 -0.000006616 -0.000020513 0.000000783 -0.000034039 0.000028248 0.000010577 -0.000009584 0.000001472 0.000002907 0.000024764 0.000004847 0.000042639 -0.000057781 -0.000006645 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AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000268101 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4607.inp" -scrdir="/scratch/" chk=000268101-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268101 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000055 0.090751 0.030563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.307981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.1775372852 216 508 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.788303 0.000000 2.350373 4.618287 0.000000 4.234659 6.930757 2.351567 0.000000 4.212688 5.336054 2.394830 3.432051 0.000000 1.264526 3.488801 1.415427 3.683364 3.062382 0.000000 2.456901 2.423822 2.496552 4.826091 3.029491 1.538151 0.000000 2.907502 5.856032 1.442464 1.364550 3.378410 2.525550 3.871874 0.000000 3.653609 4.979346 1.459076 2.637585 1.356891 2.482106 2.799040 2.461904 0.000000 2.797053 6.221669 2.526256 2.443682 4.682829 3.037536 4.557279 1.422475 3.802795 0.000000 4.656713 5.457234 2.486149 3.040737 2.441554 3.519199 3.687119 3.173598 1.413055 4.476346 0.000000 2.863443 1.259113 3.835388 6.184348 4.531857 2.574134 1.538815 5.079547 4.318166 5.456135 5.089386 0.000000 4.151284 7.608691 3.780089 2.815005 5.730597 4.439029 5.953393 2.425592 4.877055 1.410421 5.393725 6.862142 0.000000 5.923615 6.238401 3.763966 4.082414 2.834222 4.717939 4.576096 4.462317 2.423030 5.818484 1.409805 5.954232 6.659249 0.000000 3.062854 2.437776 4.614271 6.869858 5.298301 3.238184 2.611891 5.692255 5.286481 5.847031 6.279189 1.515374 7.199182 7.176806 0.000000 5.176898 8.144285 3.614534 1.359855 4.723551 4.850389 6.108549 2.342654 3.991098 2.780035 4.241390 7.399720 2.417858 5.182864 7.998072 0.000000 5.528389 6.091575 3.646620 4.335889 1.365514 4.332574 4.014670 4.557916 2.328106 5.927828 2.771216 5.441031 6.887934 2.429250 6.294276 5.544568 0.000000 5.198299 8.495936 4.224571 2.437954 5.766415 5.210106 6.638782 2.786015 4.972631 2.449042 5.315645 7.747259 1.414088 6.405462 8.196581 1.411611 6.742292 0.000000 6.299234 6.536244 4.223327 4.643651 2.442211 5.056470 4.719943 5.040751 2.764640 6.450335 2.433953 6.116073 7.331618 1.415379 7.188688 5.778306 1.411820 7.059536 0.000000 3.245730 2.510005 2.673404 4.857152 2.987406 2.182187 1.104134 4.076425 2.561302 4.927185 3.051619 2.153719 6.279769 3.821516 3.514189 6.173625 3.721780 6.834127 4.118703 0.000000 3.071445 3.167670 2.856466 5.007939 2.561039 2.151570 1.107669 4.220007 2.854722 5.038888 3.927575 2.179704 6.386971 4.598476 2.838588 6.311761 3.456997 6.954967 4.406601 1.781108 0.000000 2.105200 5.632240 2.785942 3.419275 5.057705 2.755907 4.258532 2.185087 4.217903 1.088691 4.976288 4.880467 2.189583 6.358056 5.133370 3.868028 6.369769 3.446766 6.967723 4.763651 4.847987 0.000000 4.683308 5.554798 2.706990 3.074968 3.415388 3.707135 4.069397 3.122084 2.177057 4.225079 1.093147 5.323004 5.057817 2.190984 6.564850 4.110210 3.863381 5.028020 3.439176 3.405447 4.556081 4.715393 0.000000 4.600640 8.116405 4.683229 3.910103 6.728158 5.128620 6.660233 3.421537 5.879906 2.167517 6.408067 7.395270 1.095130 7.705073 7.601272 3.421359 7.926283 2.184334 8.397850 7.056345 7.148089 2.520004 6.009124 0.000000 6.786240 6.871975 4.658637 4.778373 3.928915 5.613266 5.455854 5.240924 3.423117 6.536180 2.177703 6.744602 7.283224 1.094701 8.051852 5.735304 3.431072 6.949588 2.187630 4.591500 5.574198 7.100290 2.535679 8.310280 0.000000 2.365861 3.134153 4.312719 6.419073 5.364195 2.930524 2.873175 5.169062 5.244103 5.107202 6.315033 2.141155 6.396673 7.359045 1.105520 7.433104 6.515771 7.478342 7.452899 3.879512 3.185617 4.309643 6.521341 6.705732 8.259973 0.000000 3.937889 2.579217 5.618831 7.888571 6.341182 4.223488 3.543075 6.675236 6.293196 6.731995 7.197174 2.161077 8.064315 8.073299 1.100613 8.997777 7.280592 9.131114 8.116509 4.304115 3.833400 5.931005 7.418471 8.381680 8.893352 1.811233 0.000000 3.605548 3.172304 4.852553 7.035782 5.076175 3.602550 2.859848 5.970783 5.347482 6.265040 6.450988 2.168129 7.597708 7.216002 1.106871 8.192225 5.980646 8.492343 7.011179 3.799494 2.638916 5.664717 6.904094 8.066730 8.155587 1.779363 1.806054 0.000000 6.189325 8.995046 4.434514 2.083155 5.120722 5.752753 6.899673 3.311360 4.511681 3.874941 4.583895 8.267247 3.426671 5.274439 8.915167 1.095884 5.714503 2.189781 5.811164 6.876908 7.017274 4.962309 4.519113 4.352527 5.719859 8.404592 9.937405 9.044542 0.000000 6.153635 6.628493 4.483743 5.159629 2.089205 5.020416 4.591512 5.381782 3.300282 6.704731 3.866023 5.912389 7.649912 3.434933 6.591659 6.309191 1.095560 7.494756 2.189262 4.439688 3.814867 7.113399 4.957514 8.669792 4.357813 6.868034 7.562857 6.100994 6.430665 0.000000 6.223225 9.563607 5.316285 3.418159 6.773591 6.293942 7.731340 3.879254 6.013691 3.450526 6.281152 8.822772 2.196236 7.298336 9.235813 2.181963 7.687455 1.093849 7.957126 7.921377 8.037321 4.370017 5.956844 2.545476 7.770244 8.478794 10.156142 9.531282 2.535629 8.411932 0.000000 7.365543 7.351433 5.316362 5.621157 3.420610 6.116935 5.669548 6.107631 3.858129 7.523017 3.437283 6.997919 8.359746 2.193487 8.068000 6.676692 2.178289 8.004051 1.094233 5.030971 5.285809 8.059316 4.365447 9.435686 2.543990 8.406413 8.961122 7.824915 6.585593 2.528739 8.852819 0.000000 C14H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:15,13,14,18,19,10,11,16,17,7,12,8,9,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1NN2N2C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3;s6;s3s4;s3s5;s8;s9;s2s7;s10;s11;s12;s4;s5;s13s16;s14s17;s7;s7;s10;s11;s13;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4477909 0.3111543 0.2018093 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8842 LenP2D= 28930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.27D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.518727483787 -854.273654370731 0.245073113057 -854.774639920278 -0.500985549547 -854.844235250597 -0.069595330319 -854.872796237601 -0.028560987003 -854.879810890135 -0.007014652534 -854.880877278682 -0.001066388547 -854.880938642978 -0.000061364296 -854.880948763194 -0.000010120217 -854.880987219151 -0.000038455957 -854.880986887399 0.000000331752 -854.880987604387 -0.000000716988 -854.880987673710 -0.000000069323 -854.880987738497 -0.000000064787 -854.880987740844 -0.000000002346 -854.880987741006 -0.000000000162 -854.880987741016 -0.000000000010 -854.880987741037 -0.000000000021 -854.880987741 18 8.508177817375e+02 -4.684988925352e+03 1.633112618589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 3.99D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 1.34D+02 1.93D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 4.06D-01 4.95D-02. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 2.17D-04 1.25D-03. 80 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 4.26D-08 2.34D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 4.96D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.08D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.899 7.354 206.162 -5.887 -0.885 118.918 338.605 -0.261 400.272 -12.328 -2.272 244.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2336.700S Thu Mar 1 20:24:46 2018 -18.75741 -18.75523 -14.06358 -14.01841 -14.00819 -10.02766 -9.99604 -9.99353 -9.99272 -9.95518 -9.94699 -9.94204 -9.93636 -9.93484 -9.93076 -9.92174 -9.91860 -9.91834 -9.88872 -0.97452 -0.95012 -0.91799 -0.88478 -0.84717 -0.75128 -0.73927 -0.72310 -0.71167 -0.69126 -0.65555 -0.60927 -0.60029 -0.59091 -0.57402 -0.53415 -0.50881 -0.47665 -0.46773 -0.45788 -0.45746 -0.44895 -0.43481 -0.42562 -0.41654 -0.40465 -0.39975 -0.39115 -0.38533 -0.37520 -0.37212 -0.36481 -0.36226 -0.35459 -0.34985 -0.34003 -0.32959 -0.32881 -0.30687 -0.28680 -0.27636 -0.26671 -0.25862 -0.23012 -0.22214 -0.21885 -0.21396 -0.19892 -0.08003 -0.07336 -0.07279 -0.06341 -0.06053 -0.02244 0.05876 0.07853 0.08670 0.09068 0.10147 0.11031 0.11381 0.11484 0.11923 0.12352 0.12601 0.13072 0.13704 0.14234 0.15889 0.16024 0.16258 0.17796 0.18504 0.18919 0.19386 0.20108 0.20673 0.21933 0.22339 0.23217 0.23597 0.23669 0.24637 0.26096 0.26617 0.27213 0.27401 0.28178 0.28731 0.30570 0.31219 0.31398 0.32133 0.32368 0.32978 0.33479 0.33947 0.34822 0.34958 0.36192 0.36454 0.36848 0.37011 0.37076 0.38483 0.39180 0.39240 0.39632 0.40474 0.41812 0.42449 0.43165 0.44175 0.45760 0.46561 0.47689 0.48009 0.49977 0.50521 0.50691 0.52475 0.52747 0.54795 0.55552 0.57189 0.57701 0.59260 0.59499 0.60861 0.62519 0.63402 0.64219 0.66235 0.67315 0.68336 0.70567 0.71147 0.74624 0.76773 0.79192 0.79972 0.82176 0.83545 0.85062 0.85834 0.86984 0.88083 0.88720 0.89800 0.90794 0.91672 0.92891 0.94991 0.97493 0.99597 1.00278 1.02106 1.03237 1.06473 1.08606 1.11149 1.11409 1.13076 1.15350 1.16019 1.19560 1.20009 1.23758 1.26501 1.32986 1.34683 1.38343 1.43578 1.48163 1.50499 1.55763 1.64066 1.71327 22.29106 22.36792 22.41098 22.47250 22.48488 22.49643 22.53981 22.55250 22.60445 22.61764 22.62191 22.64316 22.70848 22.72746 31.49960 31.55092 31.57013 41.51567 41.55575 1-A. Mulliken charges: 1 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 O O N N N 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 -0.269718 -0.207294 -0.251606 -0.058517 0.008455 0.228432 -0.584162 0.174284 0.134986 -0.279722 -0.237605 0.205132 -0.185435 -0.176869 -0.765422 -0.359444 -0.359554 -0.183304 -0.164855 0.273205 0.278621 0.313866 0.259108 0.240995 0.243661 0.291286 0.247476 0.226432 0.241918 0.246807 0.233494 0.235349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.269718 -0.207294 -0.251606 -0.058517 0.008455 0.228432 -0.032336 0.174284 0.134986 0.034143 0.021502 0.205132 0.055560 0.066792 -0.000229 -0.117526 -0.112747 0.050190 0.070495 0.00000 -1.38953168e+00 1.12627966e+00 -1.57350185e-01 2.03898984e+02 7.35404583e+00 2.06161772e+02 -5.88662768e+00 -8.84632496e-01 1.18917563e+02 -11.0375 -5.5308 -0.0003 0.0001 0.0005 2.9573 18.6907 19.6782 37.1019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9222 19.6039 36.9805 53.0005 66.8130 89.6312 91.2118 104.5999 140.5848 205.5245 216.4672 227.1983 289.5435 314.2222 364.6337 386.9852 408.4998 412.1696 429.6582 475.2513 503.8173 509.8089 534.5450 589.2559 611.1832 620.1756 641.6516 687.1603 742.7960 745.2957 750.4703 784.1804 787.0902 801.0970 873.3760 894.5235 900.2938 913.7241 950.5779 957.1767 958.5070 961.2670 976.5343 1000.2058 1002.6537 1011.0346 1028.0971 1040.0652 1044.4196 1089.4011 1092.3394 1154.3921 1162.6073 1166.4708 1180.0867 1230.0650 1239.8554 1265.1179 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