Gaussian 09 GINC-KIMIK2021 CBGUSER 000092238 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10038.inp" -scrdir="/scratch/" chk=000092238.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092238 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 8 26 7 4 6 10 7 23 6 7 8 9 16 17 18 19 20 21 22 11 12 13 24 14 25 15 27 15 28 29 1.4159 0.9719 1.2225 1.3714 1.4519 1.3905 1.3828 1.0109 1.5422 1.5217 1.5252 1.5319 1.0959 1.0971 1.0947 1.0957 1.0958 1.0954 1.0965 1.4089 1.409 1.395 1.087 1.3949 1.0865 1.3949 1.0861 1.3949 1.086 1.086 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 8 4 4 6 3 3 7 6 6 6 7 7 8 3 3 3 5 5 16 2 2 4 1 1 1 5 5 18 5 5 5 20 20 21 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 6 10 10 7 23 23 7 8 9 8 9 9 5 16 17 16 17 17 4 5 5 5 18 19 18 19 19 20 21 22 21 22 22 11 12 12 13 24 24 14 25 25 15 27 27 15 28 28 14 29 29 108.0652 110.0046 121.3542 126.3443 111.3269 121.8973 126.2692 102.1209 112.0997 111.2951 111.2914 108.7871 110.9027 103.6633 111.995 109.7603 111.6157 111.2393 108.532 126.611 125.6432 107.7159 108.5674 108.5427 108.1206 111.2931 112.043 108.1693 111.6992 111.0761 111.3843 108.0827 106.6736 107.713 120.9743 120.984 118.0417 120.9748 121.0674 117.9577 120.9855 121.8266 117.1724 120.003 120.0294 119.9675 119.9947 120.0473 119.9571 120.0002 120.0012 119.9985 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 D71 D72 D73 D74 D75 D76 D77 D78 26 26 26 6 6 10 10 4 4 4 10 10 10 4 4 6 6 3 3 23 23 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 3 3 11 11 10 10 24 24 10 10 25 25 11 11 27 27 12 12 28 28 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 4 4 4 4 6 6 6 6 6 6 10 10 10 10 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 7 23 7 23 5 16 17 5 16 17 11 12 11 12 2 5 2 5 3 16 17 3 16 17 3 16 17 2 4 2 4 2 4 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 71.6714 -167.2159 -50.0975 9.8704 -162.4437 173.6848 1.3707 -20.3799 -140.8479 98.5324 176.8097 56.3416 -64.278 -161.0211 18.993 0.0017 -179.9842 -176.3941 5.5105 -4.4902 177.4144 22.0077 142.7324 -95.8819 141.2199 -98.0553 23.3303 -93.9207 26.8041 148.1897 164.6425 -17.2387 44.8618 -137.0194 -77.6204 100.4983 -174.1344 66.4613 -54.7954 -60.4643 -179.8686 58.8748 60.7897 -58.6146 -179.8712 172.3792 -66.8657 53.2057 60.624 -178.6209 -58.5495 -62.0928 58.6623 178.7337 -179.9842 0.1046 0.0021 -179.9091 179.9993 1.4708 0.0131 -178.5155 -0.0157 -179.9976 179.8982 -0.0837 -0.0146 -179.6639 178.5801 -1.0692 0.0143 179.9273 179.9962 -0.0908 0.0007 -179.9124 179.6504 -0.2627 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|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-06 170 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6453 LenP2D= 21908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00299 0.00356 0.00575 0.00843 0.01183 0.01493 0.01939 0.01977 0.02018 0.02046 0.02077 0.02125 0.02156 0.02156 0.02157 0.02160 0.02354 0.04399 0.04593 0.05384 0.05552 0.05688 0.05727 0.06023 0.06210 0.08097 0.08682 0.08818 0.11788 0.13080 0.14275 0.15327 0.15911 0.15989 0.15994 0.16000 0.16020 0.16023 0.16075 0.16149 0.17290 0.18148 0.19332 0.21988 0.22055 0.22569 0.23530 0.24353 0.25424 0.26645 0.27406 0.29356 0.29564 0.33798 0.34031 0.34095 0.34153 0.34170 0.34192 0.34411 0.34743 0.35177 0.35225 0.35269 0.35274 0.35760 0.36070 0.41202 0.41712 0.42653 0.44828 0.45254 0.45700 0.45983 0.46466 0.46769 0.48665 0.49761 0.53240 0.88923 RFO step: Lambda=-4.11955378D-08. 1 2 0.00098829 0.00000049 0.00000470 0.00000469 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 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 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 D71 D72 D73 D74 D75 D76 D77 D78 2.75265 1.89136 2.40329 2.72178 2.81600 2.66484 2.59427 1.92508 2.93516 2.92500 2.94088 2.93046 2.08183 2.10561 2.08806 2.10396 2.08296 2.08959 2.08774 2.69399 2.69465 2.66271 2.06747 2.66405 2.07150 2.67231 2.07083 2.67211 2.07064 2.06812 1.86834 1.83678 2.08452 2.14721 1.97555 2.10407 2.19966 1.78732 1.97003 1.95713 1.89797 1.90435 1.93940 1.81985 1.91502 1.92815 1.95658 1.93988 1.90333 2.19799 2.21413 1.87107 1.95129 1.84806 1.94129 1.92202 1.90497 1.89492 1.92221 1.91678 1.94107 1.88468 1.90474 1.89324 2.08667 2.12179 2.07331 2.09823 2.10048 2.08447 2.09781 2.11664 2.06825 2.11146 2.07778 2.09391 2.11120 2.07745 2.09449 2.07428 2.10518 2.10372 0.89755 2.99090 -1.23698 0.31726 -2.91371 2.81926 -0.41171 -0.47040 -2.56899 1.61514 -2.94323 1.24135 -0.85770 -2.69067 0.50886 -0.30624 2.89329 3.12612 -0.01731 0.07973 -3.06371 0.45047 2.52092 -1.62711 2.48797 -1.72477 0.41039 -1.58865 0.48180 2.61696 2.86604 -0.27369 0.77746 -2.36227 -1.34052 1.80293 -3.06820 1.16558 -0.91302 -1.09740 3.13638 1.05777 0.99898 -1.05042 -3.12903 3.07180 -1.13796 0.95789 1.10427 -3.10549 -1.00964 -0.98833 1.08509 -3.10224 -3.08421 0.05509 0.00106 3.14036 3.09280 -0.01475 0.00872 -3.09883 -0.00984 3.14056 3.13403 0.00124 -0.00997 3.14082 3.09852 -0.03388 0.00867 -3.13553 3.14137 -0.00283 0.00126 -3.13773 3.13357 -0.00542 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00008 -0.00008 -0.00026 -0.00015 0.00002 0.00015 0.00002 0.00006 0.00003 -0.00002 0.00008 0.00002 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00026 0.00029 0.00029 0.00016 0.00003 0.00009 -0.00010 0.00003 0.00001 -0.00003 0.00014 -0.00010 -0.00004 0.00008 0.00010 0.00006 -0.00014 -0.00003 -0.00006 -0.00013 0.00015 -0.00002 0.00012 0.00002 0.00003 -0.00010 -0.00003 -0.00005 -0.00004 -0.00002 0.00007 0.00007 -0.00004 -0.00004 0.00003 -0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00056 -0.00060 -0.00063 -0.00099 0.00029 0.00002 0.00130 0.00083 0.00090 0.00087 -0.00029 -0.00022 -0.00025 -0.00100 -0.00110 0.00026 0.00015 0.00048 0.00070 -0.00089 -0.00067 -0.00049 -0.00039 -0.00059 -0.00031 -0.00021 -0.00040 -0.00037 -0.00028 -0.00047 0.00012 -0.00010 0.00004 -0.00018 0.00006 -0.00016 0.00021 0.00017 0.00031 0.00033 0.00030 0.00043 0.00027 0.00023 0.00037 0.00063 0.00067 0.00065 0.00066 0.00071 0.00069 0.00058 0.00063 0.00061 -0.00012 -0.00020 -0.00002 -0.00010 0.00009 -0.00006 -0.00002 -0.00016 0.00003 0.00002 0.00011 0.00010 0.00004 0.00000 0.00019 0.00014 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00005 0.00006 -0.00008 0.00010 -0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00003 0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00009 0.00007 0.00008 0.00004 0.00006 0.00006 -0.00012 0.00008 0.00007 0.00000 -0.00021 -0.00001 0.00006 0.00006 -0.00001 -0.00003 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-0.00034 -0.00005 0.00001 0.00012 0.00003 0.00002 0.00003 0.00000 0.00015 0.00004 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00018 0.00035 0.00038 0.00020 0.00010 0.00019 -0.00018 0.00012 0.00008 -0.00003 -0.00008 -0.00011 0.00002 0.00015 0.00009 0.00003 -0.00023 0.00008 -0.00011 -0.00015 0.00015 0.00000 0.00005 0.00005 0.00005 0.00001 -0.00010 -0.00007 -0.00008 -0.00007 -0.00002 0.00007 0.00009 0.00002 -0.00007 0.00002 0.00006 -0.00007 0.00004 0.00004 -0.00004 -0.00002 0.00007 0.00006 -0.00005 -0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00000 0.00004 -0.00049 -0.00042 -0.00044 -0.00134 -0.00007 -0.00008 0.00119 0.00136 0.00149 0.00155 -0.00005 0.00009 0.00014 -0.00206 -0.00222 -0.00049 -0.00065 0.00057 0.00073 -0.00081 -0.00065 -0.00098 -0.00090 -0.00114 -0.00097 -0.00089 -0.00113 -0.00090 -0.00082 -0.00106 0.00034 0.00018 0.00023 0.00007 0.00032 0.00016 0.00008 -0.00003 0.00011 0.00021 0.00011 0.00024 0.00003 -0.00007 0.00006 0.00073 0.00073 0.00069 0.00067 0.00067 0.00063 0.00082 0.00082 0.00079 -0.00018 -0.00027 -0.00002 -0.00012 0.00012 -0.00013 -0.00003 -0.00028 0.00006 0.00004 0.00015 0.00013 0.00006 0.00000 0.00030 0.00024 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00005 0.00003 0.00001 2.75254 1.89133 2.40327 2.72143 2.81595 2.66485 2.59438 1.92510 2.93517 2.92503 2.94089 2.93061 2.08187 2.10563 2.08809 2.10401 2.08297 2.08961 2.08774 2.69403 2.69466 2.66271 2.06745 2.66406 2.07149 2.67232 2.07085 2.67212 2.07066 2.06811 1.86851 1.83714 2.08490 2.14742 1.97565 2.10426 2.19948 1.78744 1.97011 1.95710 1.89789 1.90424 1.93942 1.81999 1.91511 1.92818 1.95635 1.93996 1.90323 2.19784 2.21428 1.87106 1.95135 1.84812 1.94134 1.92203 1.90487 1.89485 1.92212 1.91671 1.94105 1.88475 1.90482 1.89325 2.08660 2.12181 2.07336 2.09816 2.10051 2.08451 2.09777 2.11662 2.06832 2.11153 2.07773 2.09390 2.11124 2.07740 2.09451 2.07424 2.10518 2.10376 0.89705 2.99048 -1.23742 0.31592 -2.91378 2.81918 -0.41052 -0.46904 -2.56750 1.61669 -2.94328 1.24144 -0.85755 -2.69273 0.50664 -0.30674 2.89264 3.12669 -0.01658 0.07891 -3.06436 0.44949 2.52002 -1.62825 2.48700 -1.72566 0.40926 -1.58955 0.48098 2.61590 2.86638 -0.27351 0.77769 -2.36220 -1.34020 1.80310 -3.06812 1.16556 -0.91292 -1.09719 3.13648 1.05801 0.99902 -1.05049 -3.12896 3.07253 -1.13723 0.95858 1.10494 -3.10483 -1.00901 -0.98751 1.08592 -3.10145 -3.08439 0.05482 0.00103 3.14023 3.09292 -0.01488 0.00868 -3.09911 -0.00978 3.14060 3.13418 0.00138 -0.00990 3.14082 3.09882 -0.03364 0.00864 -3.13554 3.14136 -0.00281 0.00123 -3.13778 3.13361 -0.00541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.004471 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255735e-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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 8 26 7 4 6 10 7 23 6 7 8 9 16 17 18 19 20 21 22 11 12 13 24 14 25 15 27 15 28 29 1.4566 1.0009 1.2718 1.4403 1.4902 1.4102 1.3728 1.0187 1.5532 1.5478 1.5562 1.5507 1.1017 1.1142 1.105 1.1134 1.1023 1.1058 1.1048 1.4256 1.4259 1.409 1.0941 1.4098 1.0962 1.4141 1.0958 1.414 1.0957 1.0944 -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 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 8 4 4 6 3 3 7 6 6 6 7 7 8 3 3 3 5 5 16 2 2 4 1 1 1 5 5 18 5 5 5 20 20 21 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 6 10 10 7 23 23 7 8 9 8 9 9 5 16 17 16 17 17 4 5 5 5 18 19 18 19 19 20 21 22 21 22 22 11 12 12 13 24 24 14 25 25 15 27 27 15 28 28 14 29 29 107.0479 105.2399 119.4341 123.0262 113.1906 120.5543 126.031 102.406 112.8746 112.1353 108.7458 109.1113 111.1195 104.2696 109.7225 110.4747 112.1037 111.1468 109.053 125.9353 126.8603 107.2043 111.801 105.8862 111.2279 110.1236 109.1468 108.571 110.1344 109.8234 111.2153 107.9843 109.1333 108.4744 119.5574 121.5695 118.7917 120.2198 120.3486 119.4315 120.1958 121.2743 118.5019 120.9779 119.0481 119.972 120.9629 119.0293 120.0057 118.8474 120.6179 120.5345 -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 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 D71 D72 D73 D74 D75 D76 D77 26 26 26 6 6 10 10 4 4 4 10 10 10 4 4 6 6 3 3 23 23 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 3 3 11 11 10 10 24 24 10 10 25 25 11 11 27 27 12 12 28 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 4 4 4 4 6 6 6 6 6 6 10 10 10 10 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 7 23 7 23 5 16 17 5 16 17 11 12 11 12 2 5 2 5 3 16 17 3 16 17 3 16 17 2 4 2 4 2 4 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 51.4256 171.3659 -70.8736 18.1778 -166.9433 161.5316 -23.5895 -26.9517 -147.1925 92.5408 -168.6348 71.1243 -49.1424 -154.164 29.1557 -17.5465 165.7732 179.1137 -0.9918 4.568 -175.5376 25.8099 144.438 -93.2266 142.55 -98.8219 23.5135 -91.0227 27.6054 149.9408 164.212 -15.6812 44.5451 -135.3481 -76.8064 103.3004 -175.7948 66.783 -52.3124 -62.8766 179.7012 60.6058 57.2376 -60.1846 -179.28 176.0012 -65.2003 54.8833 63.27 -177.9315 -57.8479 -56.6272 62.1713 -177.7451 -176.7123 3.1564 0.0605 179.9292 177.2045 -0.8449 0.4994 -177.55 -0.5635 179.9411 179.5666 0.0711 -0.5711 179.9558 177.5319 -1.9413 0.4965 -179.6528 179.9873 -0.162 0.0724 -179.7784 179.5404 -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|-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 0 192.1298999999999 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751005 0.000000 4.625769 3.451470 0.000000 4.209131 2.328739 1.371400 0.000000 2.388827 2.445062 2.354596 2.347037 0.000000 3.767415 3.562640 1.451909 2.313245 1.542164 0.000000 2.886121 1.222488 2.274279 1.382825 1.521745 2.383173 0.000000 1.415925 2.962745 3.625238 3.567295 1.525230 2.544494 2.515474 0.000000 2.887664 3.148309 3.203737 3.235484 1.531936 2.537929 2.482757 2.518022 0.000000 5.990604 4.695603 1.390472 2.408021 3.717824 2.536597 3.585865 4.917666 4.460371 0.000000 6.696521 5.847971 2.436167 3.675667 4.443002 2.976275 4.677961 5.448942 5.167659 1.408911 0.000000 6.930628 5.143903 2.436379 2.856739 4.746212 3.809264 4.223592 6.015060 5.396098 1.409020 2.415966 0.000000 8.080155 7.090609 3.712570 4.832174 5.826976 4.371162 5.958453 6.832044 6.501875 2.440077 1.394966 2.789652 0.000000 8.275148 6.522016 3.712731 4.242643 6.061335 4.975888 5.608744 7.291504 6.684928 2.440224 2.789889 1.394878 2.416017 0.000000 8.780974 7.378699 4.208066 5.059095 6.515606 5.201679 6.347452 7.642885 7.160047 2.817594 2.416134 2.415927 1.394902 1.394870 0.000000 4.346827 4.451327 2.121546 3.187487 2.196475 1.095922 3.285795 3.128501 2.596256 2.870917 2.959034 4.197338 4.291524 5.222998 5.261094 0.000000 3.948565 4.014947 2.094959 2.893923 2.192683 1.097138 2.945324 2.589637 3.434193 2.884905 3.029585 4.190245 4.362807 5.235789 5.305763 1.780187 0.000000 2.046754 4.009653 4.182627 4.403883 2.176579 2.860558 3.474280 1.094748 2.768702 5.382035 5.678306 6.606332 7.047055 7.814152 8.004328 3.094200 2.830427 0.000000 2.042191 3.181966 3.740506 3.661247 2.186640 2.780911 2.783592 1.095731 3.485973 4.910357 5.382723 5.982855 6.710917 7.201103 7.515088 3.546755 2.419828 1.774035 0.000000 2.601129 2.978330 4.053096 3.760302 2.188339 3.498121 2.750305 2.804537 1.095764 5.357113 6.180030 6.163708 7.510729 7.497339 8.088250 3.676730 4.314912 3.152118 3.814184 0.000000 3.263932 4.151780 3.813715 4.133264 2.180300 2.852219 3.449835 2.767877 1.095423 4.956955 5.400853 6.034824 6.718323 7.237872 7.532917 2.539984 3.630718 2.567181 3.782677 1.773636 0.000000 3.890889 3.480949 2.983879 3.073147 2.184969 2.749330 2.729151 3.480185 1.096497 4.066187 4.856065 4.840644 6.094550 6.082367 6.621997 2.680546 3.806414 3.776159 4.340929 1.758543 1.770069 0.000000 4.995182 2.715914 2.089907 1.010890 3.331476 3.255983 2.141968 4.469284 4.156724 2.649690 4.014883 2.584137 4.968916 3.904880 4.924865 4.107756 3.724300 5.361048 4.451508 4.576813 5.097314 3.885812 0.000000 6.349602 5.967545 2.698147 4.031588 4.201631 2.660918 4.767266 5.011708 4.926991 2.178850 1.087042 3.414426 2.132936 3.876432 3.387018 2.433041 2.541170 5.055805 4.960103 5.986255 4.967266 4.785973 4.577244 0.000000 6.802857 4.678647 2.711311 2.597310 4.773591 4.163166 3.950117 6.080956 5.355121 2.186440 3.418514 1.086516 3.875034 2.123774 3.380553 4.678816 4.653481 6.799485 6.091165 5.963119 6.144236 4.759215 2.022998 4.342532 0.000000 0.971883 2.113953 4.602355 3.928552 2.637622 4.006836 2.586344 1.950093 3.325040 5.950134 6.796752 6.740649 8.147004 8.100169 8.722459 4.761953 4.169730 2.840341 2.222496 2.977272 3.933208 4.184239 4.568720 6.583000 6.497834 0.000000 8.730678 7.985258 4.588139 5.785865 6.528249 5.011074 6.826044 7.414853 7.184199 3.422026 2.154551 3.875788 1.086136 3.400063 2.153836 4.789876 4.880880 7.498088 7.269866 8.234032 7.262672 6.833524 5.992889 2.448225 4.961067 8.873694 0.000000 9.050177 7.071769 4.588367 4.895607 6.897252 5.929821 6.277479 8.156566 7.475830 3.422169 3.875912 2.154577 3.399896 1.086033 2.153611 6.220416 6.223754 8.746397 8.062249 8.211201 8.100536 6.812370 4.373997 4.962407 2.435058 8.798003 4.296448 0.000000 9.860706 8.436428 5.294056 6.120843 7.597853 6.264619 7.423184 8.709096 8.221494 3.903584 3.400268 3.400070 2.154074 2.154016 1.085991 6.277550 6.327341 9.046505 8.555408 9.154686 8.566183 7.655925 5.927716 4.278183 4.269622 9.798071 2.480453 2.480157 0.000000 1.7022093 0.3079629 0.2804137 -9.95823 -9.95345 -9.94821 -9.93397 -9.90790 -9.90751 -9.90695 -9.90554 -9.89528 -9.89133 -1.00691 -0.96576 -0.93807 -0.81401 -0.78095 -0.76096 -0.69093 -0.68208 -0.64285 -0.62951 -0.60180 -0.57399 -0.55773 -0.53405 -0.51090 -0.46967 -0.46430 -0.44746 -0.44235 -0.43119 -0.41032 -0.40267 -0.39483 -0.39299 -0.38294 -0.38092 -0.36399 -0.35829 -0.33929 -0.32903 -0.32654 -0.32039 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13223 0.85959 0.93928 0.89330 1.11328 1.06689 1.30074 0.37562 0.25026 0.49468 1.13241 0.85927 0.96690 0.83906 1.16855 1.19288 1.05577 0.32850 0.32750 0.37409 1.15898 0.83119 0.81143 0.70025 0.96444 0.87692 1.27730 0.06230 0.01424 0.40660 1.15910 0.83110 0.83054 0.70549 0.97391 0.94578 1.20242 0.11823 0.11708 0.45632 1.17426 0.81387 0.72812 0.51216 0.87757 0.85963 0.88906 -0.04730 0.03973 -0.01340 1.17424 0.81415 0.73044 0.67900 0.83980 0.86374 0.96859 0.06915 0.11084 0.24251 1.17443 0.81399 0.78789 0.18013 0.84256 0.91970 0.76955 0.07290 0.13309 0.16340 1.17434 0.81416 0.74269 0.62904 0.77341 0.91274 0.93380 0.07772 0.18330 0.19037 1.17420 0.81423 0.72579 0.70149 0.94435 0.93383 0.84956 0.22341 0.23955 0.12326 1.17431 0.81414 0.76741 0.24087 0.82651 0.96306 0.82201 -0.08649 -0.18430 0.17497 1.17427 0.81415 0.74606 0.52183 0.93052 0.91520 0.81224 0.03990 0.15545 0.27110 1.17426 0.81415 0.74435 0.51357 0.92511 0.91109 0.82408 0.10585 0.12996 0.27522 1.17439 0.81409 0.75570 0.51965 0.92439 0.93991 0.75668 0.01271 0.09666 0.23772 1.17439 0.81411 0.75698 0.50997 0.92379 0.93924 0.75629 0.01674 0.09545 0.23440 1.17433 0.81419 0.75132 0.51144 0.94066 0.90821 0.79075 0.15638 -0.02957 0.24590 0.51637 0.23350 0.51847 0.24537 0.52056 0.25635 0.52209 0.27483 0.50831 0.22037 0.51378 0.26848 0.51340 0.25820 0.48772 0.17484 0.52145 0.23586 0.52278 0.26930 0.48497 0.14111 0.52027 0.24919 0.52030 0.24811 0.52014 0.24665 3.3568 -1.5392 -0.3769 3.7120 -107.0458 -82.7824 -90.2055 5.7855 -0.2195 0.6797 -13.7013 10.5622 3.1391 5.7855 -0.2195 0.6797 143.6847 -0.0606 -4.2974 28.0206 2.0634 -2.8841 -18.2256 2.9434 -0.3284 5.5946 -4444.3250 -658.1105 -295.8668 -83.9655 -5.3211 30.9127 4.2843 18.1779 -2.9686 -787.2488 -763.8010 -170.2473 2.8589 -4.1364 -10.0653 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 0 192.1298999999999 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851753 0.000000 4.791729 3.571540 0.000000 4.290815 2.356117 1.440303 0.000000 2.495493 2.524851 2.402930 2.353188 0.000000 3.877231 3.646938 1.490161 2.328819 1.553219 0.000000 2.983657 1.271764 2.348701 1.372826 1.547845 2.416881 0.000000 1.456640 2.995109 3.715839 3.558579 1.556249 2.591061 2.523090 0.000000 2.976313 3.231940 3.239946 3.287925 1.550733 2.575340 2.524347 2.562381 0.000000 6.103848 4.776526 1.410175 2.461565 3.759183 2.549467 3.631869 4.938850 4.591470 0.000000 6.758495 5.915727 2.450371 3.724331 4.442246 2.950140 4.706119 5.428740 5.249901 1.425600 0.000000 7.061659 5.231154 2.475358 2.931401 4.823788 3.846282 4.289474 6.039145 5.606993 1.425948 2.454342 0.000000 8.134484 7.160300 3.739066 4.894317 5.840792 4.356243 5.995513 6.798204 6.631430 2.457604 1.409046 2.821758 0.000000 8.384473 6.609057 3.756103 4.325779 6.133648 5.001854 5.676068 7.289324 6.917736 2.458224 2.821792 1.409756 2.434899 0.000000 8.873118 7.473090 4.263571 5.152481 6.577270 5.223844 6.417748 7.632469 7.372889 2.854531 2.456897 2.457239 1.414126 1.414018 0.000000 4.458851 4.553348 2.131248 3.232498 2.216724 1.101656 3.335981 3.188324 2.649468 2.932501 2.964670 4.304301 4.324933 5.327655 5.352920 0.000000 4.051177 4.077158 2.150281 2.872327 2.214212 1.114243 2.962389 2.637702 3.489464 2.808431 2.919214 4.101041 4.231028 5.109645 5.179267 1.804608 0.000000 2.055206 4.055737 4.263113 4.407256 2.196833 2.899344 3.491378 1.104956 2.811112 5.410137 5.652838 6.646715 7.010074 7.826166 7.999528 3.147084 2.878546 0.000000 2.129745 3.193123 3.786302 3.585187 2.190456 2.773149 2.755387 1.113368 3.520337 4.819408 5.257797 5.861805 6.544559 7.031696 7.342539 3.554049 2.400892 1.801143 0.000000 2.609980 3.051219 4.111071 3.825753 2.190093 3.526878 2.790530 2.780321 1.102257 5.503427 6.270061 6.404755 7.652233 7.764204 8.325347 3.724742 4.344445 3.121871 3.803672 0.000000 3.351891 4.243343 3.824489 4.174569 2.188720 2.863826 3.489829 2.821722 1.105763 5.062297 5.448188 6.224042 6.814475 7.447266 7.717490 2.559660 3.670375 2.619041 3.825756 1.786148 0.000000 3.981767 3.547725 3.004353 3.141538 2.205735 2.802867 2.763122 3.530243 1.104786 4.252632 5.004994 5.128320 6.312254 6.413674 6.936907 2.763411 3.876178 3.835275 4.370524 1.798278 1.793736 0.000000 5.090508 2.727189 2.145693 1.018707 3.346344 3.288765 2.137214 4.484384 4.181742 2.707736 4.096884 2.643715 5.064857 3.990739 5.039032 4.154279 3.742163 5.385894 4.419313 4.619472 5.119026 3.902745 0.000000 6.372996 6.009314 2.689552 4.050207 4.150303 2.598253 4.763159 4.972972 4.914205 2.192121 1.094058 3.451933 2.167345 3.915744 3.441133 2.356495 2.460277 5.001800 4.858407 5.973107 4.912314 4.823477 4.640090 0.000000 6.959515 4.772457 2.746112 2.673020 4.869960 4.212943 4.026730 6.124734 5.582586 2.204063 3.459587 1.096190 3.916994 2.159606 3.436502 4.794697 4.588138 6.863051 5.994857 6.233853 6.353138 5.051577 2.051640 4.377337 0.000000 1.000865 2.024499 4.648959 3.867328 2.588237 4.027432 2.513738 1.994582 3.143121 5.960647 6.798228 6.748660 8.146876 8.104083 8.738335 4.759845 4.271023 2.875543 2.445029 2.677751 3.798382 3.978404 4.530053 6.570264 6.505543 0.000000 8.755645 8.047523 4.612369 5.844803 6.521100 4.981889 6.853953 7.360527 7.282050 3.444400 2.164648 3.917559 1.095834 3.431673 2.179206 4.794402 4.747854 7.431859 7.092909 8.338897 7.321034 7.021578 6.095828 2.478729 5.012778 8.867464 0.000000 9.167468 7.157712 4.636431 4.981255 6.984153 5.966188 6.350583 8.156822 7.741053 3.444842 3.917487 2.164997 3.431811 1.095734 2.179389 6.343375 6.098878 8.765923 7.882711 8.520098 8.346686 7.181158 4.451068 5.011465 2.464776 8.798145 4.343560 0.000000 9.947498 8.533970 5.357872 6.222760 7.664860 6.291368 7.499373 8.692369 8.452379 3.948930 3.448841 3.448730 2.184925 2.183941 1.094400 6.377102 6.197278 9.034754 8.366346 9.412590 8.769023 7.997623 6.052615 4.343161 4.335218 9.814786 2.518980 2.518011 0.000000 1.6133602 0.3007465 0.2741809 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6440 LenP2D= 21788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.238006914994 -686.097698434215 0.140308480778 -686.477531438918 -0.379833004703 -686.523746463475 -0.046215024556 -686.582413750758 -0.058667287283 -686.588666674582 -0.006252923824 -686.588974359827 -0.000307685244 -686.589045130546 -0.000070770719 -686.589051399647 -0.000006269101 -686.588957495165 0.000093904482 -686.588957554903 -0.000000059738 -686.588957775758 -0.000000220854 -686.588957813654 -0.000000037896 -686.588957838663 -0.000000025009 -686.588957839379 -0.000000000717 -686.588957839390 -0.000000000011 -686.588957839452 -0.000000000062 -686.588957839 17 6.843018188214e+02 -3.593146866067e+03 1.226251894855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32065438e+00 -6.05559154e-01 -1.48280863e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036164360 -0.012877828 0.005978927 -0.041918531 0.050136304 -0.014793513 0.040319718 -0.023215080 0.011751409 -0.029679496 0.017727634 -0.003673312 0.015937958 -0.014494351 0.002634577 -0.003785050 -0.005126523 -0.000077261 0.032430462 -0.022427965 0.008754197 0.004770004 0.001991896 -0.005109552 -0.002367927 0.003960778 0.008747957 -0.009379182 0.000549729 0.000373346 -0.004071782 -0.015814413 -0.001170594 -0.000267028 0.014771618 0.000890435 -0.001485476 -0.003842750 0.000499070 0.000369739 0.003534980 0.000099430 0.019473417 -0.000182427 -0.001012208 0.003586326 -0.001976214 0.003164675 -0.000786947 -0.006400161 -0.010038299 -0.001694895 -0.005348808 0.003591062 0.011176543 -0.003198864 -0.009475363 -0.005145189 0.001017581 -0.002557605 -0.001182468 -0.006727918 0.000249251 0.006155782 0.001534272 0.002728341 0.002798380 0.005298133 -0.002019079 -0.005226916 -0.003582729 -0.000642428 -0.004540113 0.005194086 0.002203085 -0.000009835 0.019691612 -0.000468580 0.001878670 -0.005863409 -0.001090746 0.002384606 0.005788689 0.000821725 0.006423591 -0.000117873 -0.000358947 0.050136304 0.012684528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.606748402957 -686.606767366188 -0.000018963231 -686.606767326652 0.000000039537 -686.606767441264 -0.000000114612 -686.606767454668 -0.000000013404 -686.606767460500 -0.000000005832 -686.606767460885 -0.000000000385 -686.606767460921 -0.000000000035 -686.606767460909 0.000000000012 -686.606767461 9 6.832890745767e+02 -3.562750426559e+03 1.211634466618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13234 0.85950 0.94449 0.90806 1.05839 1.03989 1.34420 0.36781 0.25047 0.53665 1.13251 0.85920 0.97014 0.86510 1.14528 1.17030 1.06241 0.34636 0.34544 0.39002 1.15927 0.83092 0.82646 0.76698 0.93763 0.84696 1.24460 0.03981 0.04541 0.40798 1.15919 0.83107 0.83296 0.71567 0.96573 0.93889 1.18212 0.12524 0.16024 0.45036 1.17433 0.81390 0.72420 0.54664 0.86748 0.84294 0.88204 -0.01300 0.06165 -0.00962 1.17431 0.81413 0.73114 0.69688 0.83133 0.85269 0.95577 0.06722 0.11274 0.23894 1.17452 0.81403 0.78735 0.20635 0.83059 0.90780 0.75222 0.05166 0.12081 0.16543 1.17442 0.81418 0.73998 0.64561 0.75831 0.90743 0.91387 0.08105 0.17327 0.16234 1.17424 0.81426 0.72463 0.70910 0.93465 0.92665 0.84783 0.21253 0.22770 0.12927 1.17437 0.81414 0.76820 0.29726 0.82108 0.95467 0.80797 -0.10008 -0.19390 0.17771 1.17431 0.81415 0.74666 0.53862 0.92333 0.90858 0.80400 0.03438 0.14909 0.27285 1.17431 0.81417 0.74514 0.53053 0.91327 0.90555 0.81663 0.10593 0.12232 0.27301 1.17442 0.81411 0.75541 0.53480 0.91305 0.93642 0.75103 0.01131 0.09054 0.24089 1.17443 0.81414 0.75704 0.52267 0.91246 0.93503 0.75111 0.01944 0.08772 0.23699 1.17438 0.81421 0.75170 0.52977 0.93315 0.89991 0.78151 0.15172 -0.02248 0.24931 0.51385 0.23967 0.50978 0.25570 0.51590 0.27135 0.51387 0.29481 0.50619 0.23615 0.50947 0.27601 0.50939 0.26343 0.48578 0.17416 0.51802 0.23848 0.51826 0.27809 0.46818 0.16075 0.51591 0.25781 0.51586 0.25701 0.51533 0.25247 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.441776 -0.286767 -0.106000 -0.361479 0.109425 -0.475152 0.189231 -0.370463 -0.700853 0.478574 -0.365990 -0.400874 -0.221987 -0.211038 -0.263174 0.246473 0.234527 0.212757 0.191318 0.257663 0.214514 0.227179 0.340066 0.243504 0.203648 0.371062 0.226283 0.227129 0.232200 0.00000 1.76568386e+00 -5.81563753e-01 2.36028643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4879 -1.4782 0.5999 4.7630 -107.9327 -82.3731 -92.7229 5.2292 -5.4002 0.9385 -13.5898 11.9698 1.6200 5.2292 -5.4002 0.9385 165.8349 -0.6664 -3.3131 31.3354 5.5749 12.0821 -10.9365 2.0669 1.5699 4.0561 -4540.9430 -675.9250 -317.9084 -101.3792 -121.6407 31.7883 10.7229 18.4580 3.2588 -808.2176 -815.7183 -178.8411 -3.0135 -4.3064 -10.6257 0 -686.6067675 4.943E-9 2.208E-5 -10.1036953,8.8992569,1.2044384,3.8878018,-4.0148866,0.6977313 C01 [X(C11H14N2O2)] 1.7656839 -0.5815638 0.2360286 @ 0.000021014 0.000005836 -0.000002320 0.000001755 0.000025935 -0.000003440 -0.000053754 0.000055568 -0.000032981 0.000053508 -0.000027070 0.000090586 0.000031488 -0.000041588 -0.000026148 -0.000015732 0.000007908 -0.000010611 -0.000044925 -0.000023409 -0.000025151 -0.000030990 0.000016561 0.000015918 -0.000012517 0.000014450 0.000057718 0.000060942 -0.000004375 -0.000011707 -0.000014109 -0.000031616 0.000001162 0.000006154 0.000026489 -0.000001538 0.000000235 0.000025227 0.000003322 -0.000015909 -0.000013542 -0.000001140 0.000016223 -0.000010451 -0.000004015 -0.000013770 -0.000007963 0.000011602 0.000005911 -0.000013846 -0.000002702 0.000001737 -0.000009659 -0.000005662 0.000011600 0.000003271 -0.000008628 -0.000002825 -0.000002310 -0.000011971 0.000003703 -0.000008741 -0.000003641 0.000007746 -0.000000884 -0.000005674 -0.000003129 0.000019106 -0.000024842 0.000005271 0.000003629 0.000004452 -0.000014609 -0.000004047 -0.000002265 -0.000008084 -0.000001702 0.000005314 0.000001218 -0.000009157 -0.000003063 0.000001342 0.000007762 0.000000434 0.000000504 -0.000001382 -0.000003011 192.1298999999999 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000092238 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10869.inp" -scrdir="/scratch/" chk=000092238-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 000092238 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000102 0.000028 0.011754 0.003842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.537701e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.2201876641 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851753 0.000000 4.791728 3.571540 0.000000 4.290815 2.356117 1.440303 0.000000 2.495492 2.524851 2.402930 2.353188 0.000000 3.877230 3.646937 1.490160 2.328819 1.553219 0.000000 2.983657 1.271764 2.348701 1.372826 1.547845 2.416880 0.000000 1.456640 2.995109 3.715839 3.558579 1.556249 2.591061 2.523090 0.000000 2.976313 3.231940 3.239945 3.287924 1.550732 2.575339 2.524347 2.562381 0.000000 6.103848 4.776525 1.410175 2.461565 3.759183 2.549467 3.631869 4.938850 4.591469 0.000000 6.758495 5.915727 2.450371 3.724330 4.442247 2.950141 4.706119 5.428741 5.249900 1.425600 0.000000 7.061659 5.231154 2.475359 2.931401 4.823789 3.846283 4.289474 6.039146 5.606993 1.425949 2.454342 0.000000 8.134483 7.160300 3.739066 4.894316 5.840792 4.356243 5.995513 6.798204 6.631429 2.457604 1.409046 2.821758 0.000000 8.384473 6.609056 3.756103 4.325778 6.133648 5.001853 5.676068 7.289324 6.917735 2.458224 2.821791 1.409755 2.434898 0.000000 8.873117 7.473090 4.263571 5.152480 6.577271 5.223844 6.417748 7.632469 7.372888 2.854531 2.456897 2.457238 1.414126 1.414018 0.000000 4.458850 4.553348 2.131248 3.232497 2.216724 1.101656 3.335981 3.188324 2.649468 2.932501 2.964670 4.304302 4.324933 5.327655 5.352920 0.000000 4.051176 4.077157 2.150281 2.872327 2.214212 1.114243 2.962388 2.637702 3.489464 2.808431 2.919214 4.101041 4.231028 5.109645 5.179267 1.804607 0.000000 2.055206 4.055737 4.263113 4.407256 2.196833 2.899344 3.491378 1.104957 2.811112 5.410137 5.652838 6.646716 7.010074 7.826165 7.999528 3.147084 2.878546 0.000000 2.129745 3.193124 3.786301 3.585187 2.190457 2.773148 2.755386 1.113368 3.520337 4.819408 5.257798 5.861806 6.544559 7.031696 7.342539 3.554048 2.400892 1.801144 0.000000 2.609980 3.051218 4.111070 3.825753 2.190092 3.526877 2.790529 2.780320 1.102257 5.503427 6.270061 6.404755 7.652232 7.764204 8.325347 3.724741 4.344445 3.121871 3.803672 0.000000 3.351890 4.243343 3.824490 4.174569 2.188720 2.863827 3.489829 2.821722 1.105763 5.062297 5.448189 6.224043 6.814475 7.447266 7.717490 2.559660 3.670375 2.619040 3.825757 1.786148 0.000000 3.981767 3.547725 3.004353 3.141537 2.205735 2.802866 2.763122 3.530243 1.104785 4.252632 5.004994 5.128321 6.312253 6.413673 6.936907 2.763410 3.876177 3.835275 4.370524 1.798278 1.793736 0.000000 5.090508 2.727189 2.145693 1.018707 3.346344 3.288764 2.137214 4.484383 4.181741 2.707736 4.096884 2.643716 5.064857 3.990739 5.039032 4.154279 3.742162 5.385893 4.419312 4.619471 5.119026 3.902745 0.000000 6.372996 6.009314 2.689552 4.050206 4.150304 2.598254 4.763159 4.972972 4.914205 2.192120 1.094058 3.451933 2.167344 3.915743 3.441133 2.356496 2.460278 5.001800 4.858407 5.973107 4.912315 4.823478 4.640090 0.000000 6.959515 4.772456 2.746112 2.673019 4.869959 4.212942 4.026730 6.124733 5.582584 2.204062 3.459586 1.096189 3.916994 2.159605 3.436502 4.794697 4.588138 6.863050 5.994856 6.233852 6.353138 5.051577 2.051640 4.377336 0.000000 1.000865 2.024499 4.648959 3.867327 2.588236 4.027431 2.513738 1.994581 3.143120 5.960646 6.798228 6.748661 8.146876 8.104082 8.738335 4.759844 4.271023 2.875543 2.445030 2.677751 3.798382 3.978404 4.530052 6.570264 6.505542 0.000000 8.755645 8.047523 4.612370 5.844803 6.521101 4.981889 6.853953 7.360527 7.282050 3.444401 2.164648 3.917560 1.095834 3.431673 2.179207 4.794403 4.747854 7.431859 7.092909 8.338896 7.321034 7.021578 6.095828 2.478728 5.012778 8.867464 0.000000 9.167468 7.157712 4.636432 4.981255 6.984153 5.966188 6.350584 8.156822 7.741053 3.444843 3.917487 2.164997 3.431811 1.095735 2.179389 6.343376 6.098878 8.765923 7.882712 8.520098 8.346686 7.181158 4.451068 5.011465 2.464777 8.798145 4.343560 0.000000 9.947498 8.533970 5.357872 6.222760 7.664860 6.291368 7.499373 8.692369 8.452379 3.948930 3.448841 3.448730 2.184925 2.183941 1.094400 6.377102 6.197278 9.034754 8.366346 9.412589 8.769024 7.997623 6.052615 4.343161 4.335218 9.814786 2.518980 2.518011 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:9,15,13,14,11,12,6,8,10,7,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.1/rA:29OO1NNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s2s4s5;s1s5;s5;s3;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s9;s9;s9;s4;s11;s12;s1;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6133606 0.3007465 0.2741809 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= 7021 NPrTT= 35868 LenC2= 6440 LenP2D= 21788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.282876953571 -686.029243493574 0.253633459997 -686.482256688263 -0.453013194689 -686.573869149108 -0.091612460845 -686.597558302199 -0.023689153091 -686.606410949169 -0.008852646970 -686.606787721304 -0.000376772135 -686.606831888319 -0.000044167016 -686.606838900054 -0.000007011735 -686.606765636957 0.000073263097 -686.606765523369 0.000000113588 -686.606765919500 -0.000000396131 -686.606765962643 -0.000000043143 -686.606766024697 -0.000000062054 -686.606766025880 -0.000000001183 -686.606766025969 -0.000000000088 -686.606766025989 -0.000000000021 -686.606766026 17 6.832891057219e+02 -3.562750642100e+03 1.211634582688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 4.50D+02 1.39D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.04D+02 2.64D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.93D-01 9.27D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.47D-04 8.01D-04. 54 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 2.34D-08 2.02D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.11D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 9.65D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.900 -4.433 131.849 -5.625 2.504 80.105 378.994 -24.195 265.016 -11.186 6.407 125.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511.300S 2017-06-20T04:28:12.000+02:00 -18.75635 -18.74445 -14.08034 -14.07658 -10.01772 -9.96647 -9.96083 -9.95076 -9.94399 -9.91987 -9.91867 -9.91767 -9.91675 -9.90869 -9.89773 -0.98589 -0.94174 -0.91576 -0.81469 -0.77532 -0.75805 -0.69052 -0.68116 -0.64082 -0.62353 -0.59926 -0.57331 -0.55608 -0.53003 -0.50874 -0.46297 -0.45768 -0.44754 -0.42930 -0.42473 -0.41154 -0.40345 -0.39581 -0.38728 -0.38611 -0.37713 -0.36144 -0.35197 -0.33847 -0.33035 -0.32844 -0.32540 -0.31484 -0.29341 -0.27376 -0.24597 -0.23800 -0.22098 -0.21104 -0.17624 -0.05116 -0.04375 -0.03380 0.02248 0.04707 0.05941 0.07592 0.08133 0.08934 0.09629 0.11027 0.11797 0.12153 0.12717 0.13140 0.13530 0.14127 0.14809 0.16144 0.17049 0.17407 0.17925 0.18863 0.19986 0.20784 0.21588 0.22147 0.23171 0.25339 0.25458 0.25602 0.27629 0.27877 0.28183 0.28947 0.29310 0.31831 0.32028 0.33969 0.34315 0.34510 0.35370 0.36299 0.36614 0.37780 0.38468 0.38526 0.39175 0.39625 0.40740 0.41105 0.41514 0.42623 0.43737 0.45157 0.46167 0.46977 0.47803 0.49117 0.52323 0.53745 0.54458 0.56327 0.58705 0.60991 0.61787 0.62782 0.64418 0.65538 0.69490 0.69938 0.71712 0.76230 0.78802 0.80757 0.81478 0.84753 0.86753 0.87261 0.89370 0.90969 0.91979 0.93965 0.95366 0.95470 0.97481 0.99542 1.00559 1.01906 1.03389 1.07319 1.08958 1.11443 1.12489 1.13838 1.13878 1.16720 1.21046 1.22592 1.26935 1.28646 1.30761 1.32762 1.42556 1.47527 1.53521 1.68861 1.72313 22.27542 22.41797 22.52293 22.54304 22.54499 22.58068 22.62118 22.63607 22.66167 22.67567 22.76191 31.44832 31.51203 41.51779 41.55176 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.441763 -0.286754 -0.106018 -0.361464 0.109409 -0.475182 0.189207 -0.370464 -0.700820 0.478606 -0.366014 -0.400858 -0.221997 -0.211038 -0.263166 0.246482 0.234526 0.212763 0.191319 0.257656 0.214508 0.227175 0.340067 0.243504 0.203643 0.371060 0.226284 0.227132 0.232196 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 O O N N C C C C C C C C C C C -0.070703 -0.286754 -0.106018 -0.021396 0.109409 0.005826 0.189207 0.033618 -0.001481 0.478606 -0.122510 -0.197215 0.004287 0.016094 -0.030970 0.00000 1.75926905e+00 -6.04029085e-01 2.27497377e-01 2.16899897e+02 -4.43281082e+00 1.31849289e+02 -5.62497613e+00 2.50394318e+00 8.01051691e+01 -8.3075 -0.0003 -0.0003 0.0008 3.5825 5.8323 30.0397 51.8350 102.8653 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 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 29.9293 51.8035 102.8492 116.3491 160.3018 184.5099 191.0949 203.3666 243.1451 261.2089 287.8670 307.3704 346.4741 379.5673 405.3728 439.3123 458.2762 502.3514 543.5758 598.9672 613.1990 643.4743 660.2016 687.4985 693.1017 718.0880 751.5844 806.6267 814.6158 868.6183 883.0418 943.8038 956.3251 963.6769 966.1778 978.6958 980.8774 991.0344 1000.9491 1031.0367 1083.4608 1126.4151 1135.5665 1155.2687 1174.9710 1182.5463 1199.9555 1217.2181 1246.4617 1289.4344 1302.5624 1328.2514 1333.9695 1345.2892 1380.1501 1382.6793 1406.1965 1410.4645 1448.9511 1461.6844 1473.9060 1474.4710 1480.3036 1497.7318 1582.9673 1617.2851 1640.1402 2915.7258 2935.2188 2986.4183 3048.4572 3071.1575 3080.9032 3108.4965 3123.9255 3133.2235 3146.0646 3159.5711 3172.9057 3391.6027 3597.9857 4.3442 4.3247 5.2783 4.1212 2.7254 3.1751 4.1436 1.1887 3.6365 5.0198 3.5462 4.3465 2.2774 3.5564 2.8266 4.5436 1.5271 2.6409 3.5061 1.2790 5.0129 7.3652 3.1442 1.9355 5.8175 4.0671 1.8523 1.2816 5.1951 1.4712 2.2338 1.7709 1.3856 2.9183 1.6268 2.2609 2.0191 1.7020 5.3564 2.0572 2.0255 1.7007 2.7167 2.0664 1.0528 1.9449 1.1380 1.8309 1.8742 2.1869 2.0506 1.4255 1.2785 1.4924 1.2505 4.2896 1.4387 2.1422 2.4908 1.0634 1.0715 1.0873 1.0879 2.6541 6.1599 6.2308 7.2372 1.0698 1.0681 1.0359 1.0953 1.0935 1.0999 1.0996 1.0860 1.0866 1.0930 1.0940 1.1010 1.0662 1.0803 0.0023 0.0068 0.0329 0.0329 0.0413 0.0637 0.0892 0.0290 0.1267 0.2018 0.1731 0.2419 0.1611 0.3019 0.2737 0.5166 0.1890 0.3927 0.6104 0.2704 1.1106 1.7968 0.8075 0.5390 1.6466 1.2356 0.6165 0.4913 2.0312 0.6540 1.0263 0.9294 0.7466 1.5968 0.8948 1.2759 1.1445 0.9849 3.1619 1.2885 1.4009 1.2714 2.0641 1.6249 0.8564 1.6024 0.9654 1.5982 1.7156 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