Gaussian 09 GINC-KIMIK2034 CBGUSER 000135618 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13779999999997 0 1 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20599.inp" -scrdir="/scratch/" chk=000135618.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 000135618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 13 13 14 6 7 15 11 12 12 22 23 5 7 8 6 11 9 10 13 16 12 17 14 18 19 14 20 21 1.3745 1.3752 1.0107 1.3546 1.3524 1.4194 1.0125 1.0126 1.4303 1.3953 1.4106 1.3942 1.3999 1.3919 1.3996 1.3994 1.0864 1.3856 1.0832 1.3976 1.0849 1.0836 1.3928 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 11 12 12 22 5 5 7 4 4 6 1 1 5 1 1 4 4 4 13 6 6 12 7 7 14 2 2 5 2 2 3 8 8 14 10 10 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 15 15 12 22 23 23 7 8 8 6 11 11 5 9 9 4 10 10 13 16 16 12 17 17 14 18 18 5 19 19 3 9 9 14 20 20 13 21 21 110.784 124.6214 124.5945 118.8436 116.8725 118.3518 118.2755 107.3369 134.0907 118.5725 107.4067 134.3266 118.2667 107.2494 130.2274 122.5232 107.2229 130.0461 122.731 119.3522 120.7815 119.8663 114.56 122.0582 123.3818 117.63 121.4345 120.9354 120.5532 116.2294 123.2174 118.1705 125.2534 116.5761 120.7362 119.542 119.7218 120.9781 119.4264 119.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 6 6 15 15 12 12 11 11 22 22 23 23 7 7 8 8 5 5 8 8 5 5 7 7 4 4 11 11 4 4 6 6 1 1 5 5 1 1 4 4 4 4 16 16 6 6 17 17 7 7 18 18 8 8 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 7 7 7 7 11 11 12 12 12 12 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 5 9 5 9 4 10 4 10 5 19 3 9 2 9 2 9 6 11 6 11 1 10 1 10 13 16 13 16 1 9 1 9 2 19 2 19 12 17 12 17 14 18 14 18 14 20 14 20 2 3 2 3 13 21 13 21 10 21 10 21 0.0016 -179.9994 -179.998 0.001 0.0054 179.993 -179.995 -0.0074 0.0002 -179.9947 179.9857 -0.0049 0.4181 -179.5905 151.686 -28.3226 0.0111 -179.9683 179.9661 -0.0133 -0.0101 -179.9988 -179.9733 0.038 -179.9784 0.0249 -0.0273 179.976 -0.0078 179.9931 179.9755 -0.0236 179.991 -0.0144 0.0134 -179.9921 -179.98 0.0484 0.0188 -179.9528 179.9899 0.0007 -0.0242 179.9867 0.0044 -179.9995 -179.9989 -0.0028 -0.0044 -179.9951 179.9668 -0.0239 -0.0002 -179.9941 179.989 -0.0049 0.0097 -179.9964 -179.9864 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4887 LenP2D= 17216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.67D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00521 0.01427 0.01888 0.01966 0.02012 0.02024 0.02036 0.02045 0.02096 0.02105 0.02109 0.02124 0.02133 0.02138 0.02142 0.02158 0.02216 0.02263 0.02291 0.03522 0.14509 0.15992 0.16000 0.16000 0.16000 0.16002 0.16005 0.16026 0.16171 0.21555 0.22011 0.22634 0.23777 0.24061 0.24451 0.24789 0.25028 0.25658 0.35169 0.35207 0.35243 0.35431 0.35508 0.35632 0.38464 0.38546 0.40419 0.41376 0.42329 0.43427 0.44744 0.45304 0.45582 0.45792 0.45826 0.45868 0.46228 0.46569 0.47735 0.48985 0.50238 0.51938 0.53338 RFO step: Lambda=-4.39055950D-07. 1 2 0.00043504 0.00000026 0.00002590 0.00002589 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 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 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 2.64253 2.67037 1.92240 2.56885 2.61213 2.62292 1.92225 1.91791 2.75699 2.71850 2.67222 2.72400 2.66657 2.65512 2.66042 2.67025 2.07016 2.69373 2.06861 2.67305 2.07040 2.07167 2.68581 2.06998 2.07057 1.91362 2.18810 2.18146 2.06817 2.04939 2.13211 2.10169 1.86146 2.34327 2.07846 1.87138 2.36547 2.04633 1.88849 2.27509 2.11960 1.88983 2.25912 2.13424 2.07807 2.10604 2.09908 2.02798 2.14035 2.11486 2.05130 2.12420 2.10769 2.14597 2.01804 2.11918 1.99923 2.15832 2.12564 2.11038 2.08931 2.08350 2.11391 2.08296 2.08631 -0.00029 -3.14152 3.14060 -0.00063 0.00000 -3.14149 -3.14089 0.00080 0.00039 3.14120 3.14151 -0.00048 -0.00127 3.14070 3.14130 0.00009 -0.00045 3.14158 3.14139 0.00023 0.00028 -3.14140 -3.14151 -0.00001 3.14128 0.00005 -0.00004 -3.14128 0.00046 -3.14146 -3.14148 -0.00021 3.14106 0.00030 -0.00006 -3.14083 3.14133 -0.00037 0.00013 -3.14157 3.14150 -0.00011 0.00002 -3.14159 0.00009 -3.14145 3.14132 -0.00021 0.00022 3.14139 -3.14127 -0.00010 0.00003 3.14154 -3.14155 -0.00004 -0.00009 3.14159 3.14145 -0.00006 0.00012 0.00004 0.00000 0.00010 -0.00032 -0.00013 -0.00009 -0.00004 0.00011 0.00007 -0.00002 0.00008 -0.00005 0.00002 0.00004 0.00003 0.00001 0.00020 0.00001 0.00001 0.00002 0.00000 0.00006 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00009 0.00004 -0.00006 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00007 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00002 -0.00017 0.00020 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00007 0.00004 0.00008 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00005 -0.00007 -0.00030 -0.00013 -0.00002 0.00000 0.00002 0.00002 -0.00006 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00005 -0.00008 0.00013 0.00000 -0.00002 0.00002 -0.00009 0.00001 0.00008 0.00013 0.00006 -0.00019 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00010 0.00009 0.00004 0.00003 -0.00005 -0.00007 0.00001 -0.00001 -0.00005 0.00021 0.00026 -0.00005 -0.00060 -0.00030 -0.00114 -0.00083 0.00008 0.00005 0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00010 -0.00009 -0.00008 0.00014 -0.00014 0.00011 -0.00017 0.00000 -0.00015 -0.00001 -0.00016 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00026 0.00023 -0.00011 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00022 0.00006 0.00000 0.00016 -0.00060 -0.00031 -0.00018 -0.00012 0.00023 0.00013 -0.00005 0.00019 -0.00011 0.00003 0.00007 0.00006 0.00003 0.00042 0.00001 0.00001 0.00003 0.00000 0.00010 0.00001 0.00003 0.00002 -0.00012 0.00010 0.00029 0.00027 -0.00042 0.00015 -0.00007 0.00001 0.00006 0.00005 -0.00008 0.00003 -0.00007 0.00005 0.00002 0.00007 0.00002 -0.00009 0.00001 -0.00007 0.00005 -0.00013 -0.00008 0.00021 0.00004 -0.00008 0.00004 -0.00018 0.00015 0.00003 0.00026 -0.00003 -0.00022 -0.00004 0.00008 -0.00004 0.00001 0.00005 -0.00006 0.00044 0.00012 0.00046 0.00014 0.00003 -0.00011 0.00001 -0.00014 -0.00059 0.00035 -0.00024 0.00064 0.00091 0.00005 0.00205 0.00119 0.00074 0.00014 0.00045 -0.00015 -0.00048 -0.00035 -0.00024 -0.00011 0.00049 0.00007 0.00017 -0.00025 -0.00073 -0.00044 -0.00026 0.00003 0.00092 -0.00008 0.00027 -0.00073 0.00037 0.00044 0.00001 0.00009 0.00019 0.00018 0.00002 0.00001 -0.00015 -0.00021 0.00026 0.00020 -0.00035 0.00059 -0.00043 0.00051 0.00000 0.00003 0.00001 0.00004 0.00007 0.00003 0.00013 0.00009 0.00024 0.00001 0.00000 0.00018 -0.00076 -0.00011 -0.00018 -0.00009 0.00024 0.00012 -0.00001 0.00012 -0.00006 0.00012 0.00013 0.00005 0.00003 0.00038 -0.00001 -0.00001 0.00003 -0.00002 0.00012 0.00001 0.00003 0.00002 -0.00015 0.00014 0.00034 0.00037 -0.00055 0.00019 -0.00009 0.00001 0.00009 0.00007 -0.00015 0.00008 -0.00008 0.00007 0.00000 0.00009 0.00003 -0.00011 -0.00001 -0.00005 0.00006 -0.00018 -0.00016 0.00034 0.00004 -0.00010 0.00006 -0.00027 0.00016 0.00011 0.00039 0.00002 -0.00041 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00054 0.00021 0.00050 0.00017 -0.00001 -0.00018 0.00002 -0.00015 -0.00064 0.00056 0.00003 0.00059 0.00031 -0.00024 0.00091 0.00036 0.00082 0.00020 0.00052 -0.00011 -0.00051 -0.00035 -0.00026 -0.00010 0.00050 0.00008 0.00017 -0.00025 -0.00084 -0.00055 -0.00035 -0.00005 0.00106 -0.00022 0.00039 -0.00089 0.00037 0.00029 0.00000 -0.00007 0.00020 0.00020 0.00001 0.00001 -0.00016 -0.00023 0.00026 0.00019 -0.00027 0.00033 -0.00020 0.00041 0.00000 0.00005 0.00001 0.00005 0.00007 0.00002 0.00014 0.00009 2.64277 2.67038 1.92240 2.56903 2.61136 2.62281 1.92206 1.91782 2.75723 2.71862 2.67221 2.72412 2.66650 2.65523 2.66054 2.67030 2.07018 2.69411 2.06860 2.67304 2.07043 2.07165 2.68594 2.06999 2.07060 1.91364 2.18794 2.18160 2.06851 2.04976 2.13156 2.10187 1.86136 2.34327 2.07855 1.87144 2.36533 2.04642 1.88842 2.27516 2.11961 1.88991 2.25915 2.13413 2.07806 2.10599 2.09914 2.02780 2.14018 2.11520 2.05134 2.12410 2.10775 2.14570 2.01820 2.11929 1.99961 2.15834 2.12523 2.11035 2.08935 2.08348 2.11394 2.08298 2.08627 0.00025 -3.14132 3.14111 -0.00046 -0.00001 3.14151 -3.14087 0.00065 -0.00025 -3.14142 3.14154 0.00011 -0.00096 3.14046 -3.14097 0.00046 0.00037 -3.14141 -3.14128 0.00013 -0.00023 3.14143 3.14142 -0.00012 -3.14140 0.00013 0.00013 -3.14152 -0.00038 3.14118 3.14136 -0.00026 -3.14107 0.00007 0.00032 3.14147 -3.14149 -0.00008 0.00014 3.14154 -3.14148 0.00009 0.00003 -3.14158 -0.00007 3.14151 3.14158 -0.00002 -0.00006 -3.14147 -3.14147 0.00031 0.00003 3.14159 -3.14154 0.00002 -0.00002 -3.14157 3.14159 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000046 0.002402 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.365741e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 13 13 14 6 7 15 11 12 12 22 23 5 7 8 6 11 9 10 13 16 12 17 14 18 19 14 20 21 1.3984 1.4131 1.0173 1.3594 1.3823 1.388 1.0172 1.0149 1.4589 1.4386 1.4141 1.4415 1.4111 1.405 1.4078 1.413 1.0955 1.4255 1.0947 1.4145 1.0956 1.0963 1.4213 1.0954 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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 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 6 6 7 11 12 12 22 5 5 7 4 4 6 1 1 5 1 1 4 4 4 13 6 6 12 7 7 14 2 2 5 2 2 3 8 8 14 10 10 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 15 15 12 22 23 23 7 8 8 6 11 11 5 9 9 4 10 10 13 16 16 12 17 17 14 18 18 5 19 19 3 9 9 14 20 20 13 21 21 109.6426 125.3687 124.9887 118.4973 117.4213 122.1609 120.4178 106.6536 134.2592 119.0872 107.2219 135.5317 117.2464 108.2027 130.3531 121.4442 108.2791 129.4378 122.2831 119.0645 120.6671 120.2684 116.1945 122.6329 121.1727 117.5308 121.7075 120.7618 122.9551 115.6251 121.4198 114.5472 123.6626 121.7903 120.9161 119.7084 119.3755 121.1184 119.3449 119.5367 -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 = 0.0|-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 = 0.0001|-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 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 7 7 15 15 6 6 15 15 12 12 11 11 22 22 23 23 7 7 8 8 5 5 8 8 5 5 7 7 4 4 11 11 4 4 6 6 1 1 5 5 1 1 4 4 4 4 16 16 6 6 17 17 7 7 18 18 8 8 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 6 6 7 7 7 7 11 11 12 12 12 12 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 5 9 5 9 4 10 4 10 5 19 3 9 2 9 2 9 6 11 6 11 1 10 1 10 13 16 13 16 1 9 1 9 2 19 2 19 12 17 12 17 14 18 14 18 14 20 14 20 2 3 2 3 13 21 13 21 10 21 10 -0.0165 -179.996 179.9434 -0.0362 0.0 180.0058 -179.96 0.0458 0.0225 -180.0225 179.9952 -0.0274 -0.073 179.9491 -180.0167 0.0054 -0.0257 -180.0006 -180.0118 0.0134 0.0161 180.0108 180.0046 -0.0007 -180.0178 0.0029 -0.0025 -179.9818 0.0261 180.0079 180.0063 -0.0119 -180.0305 0.0169 -0.0035 180.0439 -180.0152 -0.0215 0.0076 180.0013 -180.0054 -0.0063 0.0011 -179.9998 0.0052 180.0083 179.9846 -0.0123 0.0124 -180.0118 -179.9814 -0.0056 0.0017 179.9971 -179.9975 -0.0021 -0.0049 -180.0003 179.992 -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 0 174.13779999999997 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102914 0.000000 4.882132 2.378232 0.000000 2.230276 3.785530 5.540036 0.000000 2.229274 2.392191 4.138084 1.430329 0.000000 1.374550 2.749445 3.630940 2.276552 1.394181 0.000000 1.375173 4.602441 5.886489 1.395273 2.276406 2.263180 0.000000 3.556756 4.717504 6.731911 1.410627 2.616003 3.673520 2.412328 0.000000 2.509569 2.431424 2.386276 3.612563 2.442893 1.391888 3.624968 4.973524 0.000000 2.515308 5.984017 7.262732 2.453062 3.621178 3.631797 1.399618 2.827368 4.956319 0.000000 3.543402 1.354567 3.619858 2.608436 1.399931 2.398366 3.663499 3.390056 2.806120 4.973557 0.000000 3.672683 1.352356 1.419402 4.123686 2.718690 2.336754 4.546529 5.316550 1.385589 5.939319 2.330487 0.000000 4.120727 6.059074 7.956821 2.425605 3.822136 4.630514 2.763917 1.399428 6.005127 2.428343 4.755900 6.537978 0.000000 3.721306 6.585003 8.181320 2.802911 4.204706 4.611987 2.392988 2.427058 5.995828 1.397563 5.396482 6.794726 1.392795 0.000000 1.010691 4.846986 5.215604 3.203999 3.203028 2.118841 2.119161 4.471152 2.857039 2.859572 4.457418 4.184247 4.858299 4.214847 0.000000 4.407153 4.633336 6.852895 2.176877 2.963329 4.241054 3.405543 1.086426 5.406213 3.913683 3.282530 5.478901 2.157069 3.407513 5.374319 0.000000 2.857556 3.415374 2.641919 4.443812 3.429527 2.170505 4.164085 5.843973 1.083176 5.370866 3.889229 2.178232 6.752346 6.553651 2.816999 6.374767 0.000000 2.853028 6.726392 7.734915 3.435816 4.444973 4.160619 2.172474 3.912238 5.360466 1.084870 5.835744 6.496090 3.413890 2.165403 2.807660 4.998548 5.571736 0.000000 4.418975 2.075168 4.453029 2.995234 2.189945 3.405625 4.267641 3.325240 3.888009 5.448236 1.083552 3.290940 4.722722 5.609035 5.383234 2.872798 4.970771 6.408518 0.000000 5.205852 6.859565 8.877847 3.410300 4.746130 5.662299 3.850634 2.153849 7.020353 3.408149 5.519207 7.460021 1.086728 2.149814 5.941143 2.476269 7.804439 4.305900 5.305295 0.000000 4.643071 7.671615 9.233514 3.889893 5.289321 5.636412 3.382607 3.407259 7.007320 2.151167 6.480607 7.857179 2.148698 1.087010 4.995962 4.297106 7.499353 2.489370 6.662166 2.468429 0.000000 5.730079 2.532056 1.012490 6.111107 4.681525 4.415711 6.626618 7.188661 3.290034 8.021257 3.881972 2.083032 8.484238 8.842074 6.145625 7.164082 3.647885 8.569137 4.523048 9.341688 9.913480 0.000000 5.058096 3.245154 1.012603 6.045336 4.706012 3.954857 6.198412 7.315189 2.595526 7.526766 4.393891 2.098848 8.465753 8.554365 5.214039 7.538044 2.455576 7.879547 5.292996 9.432573 9.574370 1.738346 0.000000 2.2745052 0.4315163 0.3627953 -9.93785 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0.97899 0.98153 0.99554 1.00372 1.01895 1.04794 1.10663 1.10882 1.14469 1.16031 1.19184 1.23485 1.24854 1.29796 1.33134 1.39776 1.47976 1.48146 1.52832 22.27500 22.46561 22.52914 22.56893 22.58813 22.61380 22.67103 22.69155 22.73130 22.78259 22.83650 31.47987 31.51994 31.57251 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 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 -14.04096 -13.99558 -13.98001 -9.96690 -9.94639 -9.93785 -9.92891 -9.90273 -9.90183 -9.89999 -9.89927 -9.89876 -9.89768 -9.89289 -0.92320 -0.87601 -0.80549 -0.77546 -0.73325 -0.70925 -0.67018 -0.65732 -0.60892 -0.56658 -0.55354 -0.53729 -0.50165 -0.48173 -0.46951 -0.45046 -0.41944 -0.41102 -0.40294 -0.40141 -0.38715 -0.38459 -0.38241 -0.34933 -0.33920 -0.31206 -0.30482 -0.30455 -0.27677 -0.24105 -0.22648 -0.19876 -0.19127 -0.17133 -0.05562 -0.03408 -0.00286 0.01250 0.05695 0.07017 0.10107 0.10663 0.11010 0.11805 0.13624 0.13890 0.14629 0.15362 0.15564 0.16498 0.18960 0.20724 0.20917 0.22323 0.23150 0.23395 0.24796 0.25857 0.26229 0.28526 0.28770 0.29653 0.30278 0.31059 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-0.32545 0.43111 0.05698 0.19947 0.61203 -0.78596 0.08868 -0.12646 -0.06714 0.01041 -0.11607 0.10549 -0.11143 0.17505 -0.21187 0.53322 -0.21000 0.10028 -0.48332 -0.02927 0.02389 0.04797 0.00042 0.00517 -0.00671 0.00025 0.00793 0.02063 0.01761 -0.01264 -0.01901 -0.00895 -0.00643 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.15903 0.83116 0.82242 0.72068 0.97794 1.00097 1.18374 0.11422 0.17822 0.46455 1.15963 0.83048 0.87878 0.71140 1.04160 1.03738 0.88632 0.08008 0.10854 0.30507 1.15912 0.83129 0.82048 0.75987 0.94111 0.99909 1.19393 0.20419 0.18731 0.54071 1.17421 0.81377 0.75079 0.41618 0.92328 0.92317 0.81975 -0.11219 -0.10412 0.21906 1.17415 0.81379 0.74662 0.41120 0.92372 0.92086 0.84933 -0.13294 -0.13990 0.23869 1.17429 0.81386 0.76678 0.24868 0.91356 0.90353 0.80601 -0.12249 0.01091 0.19453 1.17427 0.81385 0.76343 0.27536 0.89808 0.90513 0.82560 -0.06530 0.00418 0.20113 1.17434 0.81402 0.74981 0.54759 0.92064 0.94278 0.76385 0.06264 0.18860 0.24081 1.17415 0.81416 0.73530 0.51505 0.91070 0.93014 0.85965 0.09037 0.17896 0.27032 1.17428 0.81415 0.74445 0.51921 0.90873 0.94133 0.80404 0.03544 0.17516 0.25962 1.17436 0.81403 0.76051 0.53127 0.87347 0.97515 0.75420 0.20092 0.19993 0.21484 1.17440 0.81416 0.77664 0.25192 0.85365 0.91116 0.79405 -0.02179 0.09592 0.19240 1.17435 0.81414 0.75217 0.50988 0.92754 0.92794 0.77897 0.07048 0.04394 0.25401 1.17437 0.81414 0.75528 0.51601 0.93970 0.92077 0.76524 0.11859 -0.03214 0.24558 0.49729 0.19912 0.52047 0.24333 0.51763 0.24124 0.52008 0.24430 0.52254 0.22147 0.51992 0.25129 0.51999 0.25090 0.49466 0.19398 0.50039 0.20483 0.0605 3.4686 -0.7907 3.5581 -69.4708 -67.8113 -86.9614 6.8822 -4.0374 -1.1140 5.2771 6.9365 -12.2136 6.8822 -4.0374 -1.1140 37.6445 21.1080 0.4791 -11.4958 25.6475 -19.5864 2.4714 -0.5934 -0.8576 -5.3361 -2551.4708 -566.9823 -94.6319 69.1859 -93.8903 22.6337 -0.7235 1.7724 0.3242 -597.4479 -605.9937 -142.0464 -25.0804 -4.4779 -5.9107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192224 0.000000 4.982203 2.330524 0.000000 2.311170 3.855404 5.608179 0.000000 2.300571 2.434339 4.171691 1.458937 0.000000 1.398369 2.814025 3.696903 2.334877 1.441477 0.000000 1.413097 4.687182 5.980256 1.438568 2.323991 2.297993 0.000000 3.639308 4.790316 6.790122 1.414080 2.647216 3.736589 2.459058 0.000000 2.544380 2.475277 2.458268 3.675987 2.482951 1.405028 3.676069 5.040907 0.000000 2.550752 6.076553 7.368933 2.492964 3.674549 3.673546 1.407833 2.878297 5.015858 0.000000 3.611594 1.359379 3.582869 2.656685 1.411086 2.435459 3.726318 3.452921 2.821007 5.046506 0.000000 3.760253 1.382277 1.387992 4.220188 2.786662 2.402957 4.643719 5.416066 1.425461 6.044728 2.356194 0.000000 4.194940 6.143437 8.033576 2.436731 3.863250 4.692883 2.799956 1.413033 6.077051 2.469589 4.828889 6.646651 0.000000 3.776220 6.680607 8.280657 2.830258 4.256889 4.667005 2.413257 2.465833 6.065708 1.414519 5.476758 6.908081 1.421271 0.000000 1.017289 4.945997 5.345930 3.290634 3.282756 2.153404 2.163404 4.560022 2.906983 2.901863 4.531735 4.280469 4.939226 4.274990 0.000000 4.497473 4.701213 6.893088 2.186305 2.992788 4.310542 3.460913 1.095480 5.475735 3.973722 3.347641 5.575316 2.181108 3.457550 5.470657 0.000000 2.904326 3.458908 2.734122 4.531431 3.489594 2.197989 4.237522 5.934463 1.094659 5.454493 3.915019 2.201272 6.849176 6.648146 2.880613 6.464604 0.000000 2.885719 6.830657 7.865134 3.491221 4.512362 4.208810 2.191734 3.973890 5.429334 1.095606 5.917659 6.610859 3.463925 2.187812 2.846146 5.069293 5.665093 0.000000 4.491952 2.082969 4.413470 3.024972 2.192226 3.449391 4.326391 3.370968 3.916177 5.517104 1.096280 3.327073 4.782777 5.681833 5.462967 2.920465 5.009524 6.487551 0.000000 5.289381 6.954453 8.958530 3.430660 4.797156 5.736521 3.895202 2.175016 7.103308 3.453052 5.606214 7.579551 1.095389 2.178818 6.029601 2.508076 7.911004 4.357502 5.380189 0.000000 4.701585 7.775957 9.344883 3.925825 5.350464 5.698684 3.409843 3.451366 7.085514 2.172673 6.569735 7.979214 2.180823 1.095698 5.058693 4.352703 7.602744 2.511889 6.744028 2.498752 0.000000 5.814565 2.456408 1.017209 6.142789 4.683865 4.467269 6.693745 7.204413 3.357049 8.098823 3.813270 2.064379 8.519264 8.906189 6.264017 7.157617 3.741211 8.674387 4.440994 9.377861 9.989090 0.000000 5.219476 3.277518 1.014913 6.208684 4.828728 4.083197 6.374076 7.475724 2.702259 7.717485 4.446789 2.110985 8.644943 8.748262 5.394958 7.683292 2.553714 8.087366 5.348251 9.618865 9.780855 1.763562 0.000000 2.1992493 0.4195421 0.3523296 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4873 LenP2D= 17101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.98D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.864717309999 -587.929873294412 -0.065155984413 -588.043460299016 -0.113587004604 -588.050059811962 -0.006599512945 -588.066208283940 -0.016148471978 -588.067773787071 -0.001565503130 -588.067818424515 -0.000044637444 -588.067830123057 -0.000011698542 -588.067783879611 0.000046243446 -588.067783753807 0.000000125804 -588.067784110259 -0.000000356452 -588.067784151565 -0.000000041307 -588.067784166867 -0.000000015301 -588.067784167285 -0.000000000418 -588.067784167354 -0.000000000069 -588.067784167357 -0.000000000003 -588.067784167 16 5.860386612830e+02 -2.979014105770e+03 9.996350366916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38144512e-02 1.36464210e+00 -3.11100452e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007106062 0.036406542 -0.000098243 0.005723307 -0.020051393 0.001231690 -0.013891011 -0.012112827 0.000011185 -0.016124951 -0.034338990 -0.000297845 -0.000649393 -0.036817581 -0.000054414 0.009699250 0.023289471 -0.000824353 -0.019419733 0.012836917 0.000102575 0.006429440 -0.004440722 0.000022643 -0.021218793 0.014793834 -0.000947834 0.001899241 0.007462422 0.000025675 0.007628871 0.004855398 0.001639396 0.045151061 0.009734069 -0.002078261 0.000456894 -0.018094900 -0.000007290 -0.010653855 0.013982653 -0.000021425 0.000388247 0.006297332 0.000093907 0.001993682 -0.006106985 0.000014691 0.004326426 0.005611238 0.001175789 -0.002038213 0.007091056 0.000013184 -0.002786494 -0.007366328 0.000039614 -0.004161376 -0.004154630 0.000009120 -0.005672853 0.002021701 -0.000000501 0.003346492 -0.004945166 -0.000911224 0.002467698 0.004046891 0.000861918 0.045151061 0.012131581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -588.081100958442 -588.081123441712 -0.000022483271 -588.081120147028 0.000003294684 -588.081124537467 -0.000004390439 -588.081124601726 -0.000000064259 -588.081124627191 -0.000000025465 -588.081124629314 -0.000000002123 -588.081124629343 -0.000000000029 -588.081124629366 -0.000000000024 -588.081124629362 0.000000000004 -588.081124629 10 5.851746873334e+02 -2.955139353828e+03 9.882921714304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.15908 0.83118 0.81906 0.74604 0.96115 0.98870 1.18120 0.14527 0.18241 0.47356 1.15971 0.83041 0.88191 0.73292 1.03067 1.01895 0.88974 0.09742 0.12072 0.31288 1.15905 0.83136 0.81615 0.74516 0.94982 0.98894 1.21565 0.19567 0.18189 0.55721 1.17429 0.81383 0.74889 0.45661 0.91052 0.90738 0.80993 -0.11406 -0.11285 0.22358 1.17422 0.81386 0.74235 0.45669 0.90718 0.90024 0.84547 -0.13899 -0.13453 0.24769 1.17437 0.81394 0.76533 0.29140 0.89938 0.88702 0.79422 -0.13401 -0.00266 0.19904 1.17435 0.81391 0.76128 0.32375 0.88307 0.88248 0.81840 -0.07505 -0.00913 0.20914 1.17436 0.81405 0.74891 0.55770 0.91368 0.93706 0.76558 0.06298 0.17886 0.24533 1.17419 0.81424 0.73170 0.52836 0.89498 0.91252 0.86656 0.08434 0.17039 0.28859 1.17432 0.81416 0.74442 0.53319 0.90225 0.93429 0.79901 0.03692 0.16603 0.26352 1.17438 0.81405 0.75933 0.53895 0.87129 0.96615 0.75276 0.20041 0.19692 0.22069 1.17445 0.81419 0.77747 0.26092 0.85162 0.89848 0.78377 -0.02425 0.08649 0.19032 1.17440 0.81418 0.75206 0.52436 0.91939 0.91655 0.77246 0.06869 0.04900 0.25869 1.17442 0.81418 0.75447 0.53175 0.93105 0.90707 0.76213 0.11906 -0.02773 0.25241 0.49293 0.20402 0.51581 0.24980 0.51316 0.26102 0.51512 0.25347 0.51761 0.23681 0.51603 0.26159 0.51601 0.26156 0.48792 0.18667 0.49580 0.19878 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 N N N C C C C C C C C C C C H H H H H H H H H -0.487648 -0.075344 -0.640896 0.181875 0.185827 0.311973 0.217792 -0.398512 -0.465864 -0.368111 -0.494945 0.186538 -0.249772 -0.218811 0.303046 0.234395 0.225818 0.231414 0.245575 0.222386 0.222439 0.325412 0.305414 0.00000 2.95067850e-01 1.42333470e+00 -1.23787551e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7500 3.6178 -0.0315 3.6948 -65.0698 -67.4373 -88.1557 7.7029 -0.3090 -0.2960 8.4845 6.1170 -14.6015 7.7029 -0.3090 -0.2960 64.9042 21.6516 4.8985 -10.0334 31.0168 0.3720 1.5685 -1.3095 1.1945 -0.4154 -2484.0133 -582.3591 -96.7819 100.5314 4.4950 24.9611 0.3580 19.2106 2.7705 -600.3543 -632.3213 -147.6526 -2.0701 4.7089 -6.7464 0 -588.0811246 3.797E-9 9.777E-5 6.3080104,4.5478119,-10.8558223,5.7268938,-0.2297139,-0.2200879 C01 [X(C11H9N3)] 0.2950678 1.4233347 -0.0123788 @ -0.000101430 0.000076807 -0.000005679 0.000116908 0.000408242 0.000044737 -0.000022851 -0.000047715 0.000021131 -0.000127986 -0.000105865 0.000041277 0.000119138 -0.000079631 -0.000049499 0.000128217 0.000029761 0.000046696 0.000021351 0.000050275 -0.000014530 0.000035057 0.000016425 0.000024592 -0.000053080 0.000183057 0.000000642 -0.000044424 -0.000026934 -0.000000813 -0.000118260 -0.000058732 -0.000072408 0.000184422 -0.000511565 -0.000034167 -0.000009916 -0.000058819 -0.000006383 -0.000003409 0.000052833 0.000002095 0.000015675 -0.000001799 -0.000010157 0.000016365 -0.000010885 -0.000008933 -0.000020676 0.000018015 0.000009489 0.000001253 0.000012977 -0.000001485 -0.000005914 0.000000696 0.000025506 -0.000008142 -0.000002263 -0.000004725 -0.000015668 -0.000010563 -0.000000313 -0.000044311 0.000080286 -0.000015045 -0.000062320 -0.000014602 0.000007970 174.13779999999997 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000135618 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21096.inp" -scrdir="/scratch/" chk=000135618-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 000135618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000516 0.000099 0.001963 0.000487 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -6.178207e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.5913941793 158 372 158 48 48 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 23 23 23 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 0 174.13779999999997 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192224 0.000000 4.982204 2.330524 0.000000 2.311170 3.855404 5.608179 0.000000 2.300571 2.434339 4.171691 1.458937 0.000000 1.398369 2.814024 3.696902 2.334878 1.441476 0.000000 1.413096 4.687182 5.980256 1.438568 2.323991 2.297993 0.000000 3.639308 4.790315 6.790121 1.414080 2.647216 3.736589 2.459058 0.000000 2.544380 2.475277 2.458267 3.675987 2.482950 1.405027 3.676069 5.040906 0.000000 2.550751 6.076553 7.368933 2.492964 3.674549 3.673547 1.407833 2.878297 5.015859 0.000000 3.611594 1.359379 3.582868 2.656685 1.411086 2.435459 3.726318 3.452921 2.821007 5.046506 0.000000 3.760253 1.382278 1.387992 4.220187 2.786662 2.402956 4.643719 5.416066 1.425461 6.044727 2.356193 0.000000 4.194940 6.143437 8.033576 2.436731 3.863251 4.692884 2.799957 1.413034 6.077052 2.469590 4.828889 6.646651 0.000000 3.776220 6.680606 8.280656 2.830258 4.256889 4.667005 2.413257 2.465833 6.065708 1.414519 5.476758 6.908080 1.421271 0.000000 1.017288 4.945996 5.345929 3.290633 3.282756 2.153404 2.163404 4.560022 2.906983 2.901863 4.531735 4.280469 4.939227 4.274990 0.000000 4.497473 4.701212 6.893087 2.186305 2.992788 4.310542 3.460913 1.095480 5.475734 3.973722 3.347641 5.575315 2.181107 3.457549 5.470657 0.000000 2.904326 3.458908 2.734122 4.531431 3.489594 2.197988 4.237522 5.934463 1.094659 5.454492 3.915018 2.201272 6.849176 6.648146 2.880613 6.464604 0.000000 2.885719 6.830657 7.865133 3.491220 4.512362 4.208810 2.191733 3.973889 5.429334 1.095606 5.917658 6.610858 3.463925 2.187812 2.846146 5.069293 5.665093 0.000000 4.491952 2.082968 4.413469 3.024972 2.192226 3.449391 4.326391 3.370968 3.916176 5.517104 1.096280 3.327073 4.782777 5.681832 5.462967 2.920465 5.009523 6.487551 0.000000 5.289381 6.954453 8.958530 3.430661 4.797157 5.736522 3.895201 2.175017 7.103308 3.453052 5.606214 7.579551 1.095388 2.178818 6.029601 2.508076 7.911003 4.357501 5.380190 0.000000 4.701585 7.775956 9.344883 3.925826 5.350464 5.698685 3.409843 3.451367 7.085514 2.172673 6.569735 7.979214 2.180823 1.095699 5.058694 4.352704 7.602744 2.511889 6.744028 2.498752 0.000000 5.814566 2.456409 1.017210 6.142789 4.683865 4.467269 6.693746 7.204413 3.357049 8.098823 3.813270 2.064379 8.519265 8.906188 6.264017 7.157617 3.741211 8.674387 4.440993 9.377861 9.989091 0.000000 5.219476 3.277518 1.014912 6.208684 4.828728 4.083196 6.374076 7.475723 2.702258 7.717485 4.446788 2.110985 8.644944 8.748262 5.394958 7.683291 2.553714 8.087366 5.348250 9.618865 9.780855 1.763562 0.000000 C11H9N3 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 0 174.13779999999997 AuxInfo=1/0/N:13,14,8,10,9,11,4,5,7,6,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s1s4;s4;s6;s7;s2s5;s2s3s9;s8;s10s13;s1;s8;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1992493 0.4195422 0.3523296 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= 5253 NPrTT= 27349 LenC2= 4873 LenP2D= 17101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.98D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.890090229218 -587.943489396391 -0.053399167173 -588.047644026438 -0.104154630047 -587.820120432599 0.227523593840 -588.056554108757 -0.236433676158 -588.080939021863 -0.024384913106 -588.081145079174 -0.000206057312 -588.081167159872 -0.000022080698 -588.081167818740 -0.000000658868 -588.081119553618 0.000048265122 -588.081119545146 0.000000008472 -588.081119731975 -0.000000186828 -588.081119784080 -0.000000052105 -588.081119794826 -0.000000010746 -588.081119794933 -0.000000000107 -588.081119795001 -0.000000000068 -588.081119794999 0.000000000001 -588.081119795 17 5.851747206293e+02 -2.955139452603e+03 9.882922179996e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 7.97D+02 1.88D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 1.01D+02 2.23D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 8.38D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 2.98D-04 1.73D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 4.26D-08 2.27D-05. 12 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 3.61D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 1.28D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.078 2.169 136.855 0.000 0.001 55.128 519.962 -6.868 310.029 0.003 0.005 81.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT981.600S Sun Jul 9 23:22:06 2017 -14.04338 -14.00510 -13.98030 -9.97351 -9.95238 -9.94383 -9.92870 -9.90930 -9.90629 -9.90477 -9.90259 -9.90248 -9.90218 -9.89745 -0.90191 -0.87109 -0.80619 -0.76605 -0.72221 -0.69870 -0.66654 -0.64983 -0.59933 -0.56056 -0.55156 -0.53107 -0.49892 -0.48408 -0.47001 -0.44648 -0.41317 -0.41064 -0.40025 -0.38791 -0.38578 -0.38158 -0.37600 -0.34597 -0.33477 -0.30965 -0.30204 -0.29955 -0.27646 -0.23785 -0.22509 -0.19959 -0.18958 -0.16837 -0.05354 -0.03514 -0.00911 0.00951 0.05379 0.06491 0.09763 0.09865 0.10698 0.11244 0.13224 0.13479 0.13695 0.14621 0.15254 0.15692 0.18494 0.19930 0.20652 0.21100 0.22190 0.22922 0.24715 0.25855 0.26235 0.28010 0.28871 0.28947 0.30070 0.30842 0.31439 0.32231 0.33760 0.34670 0.34956 0.35806 0.37175 0.38057 0.38093 0.38771 0.39075 0.40162 0.40593 0.41074 0.41582 0.41689 0.42997 0.44133 0.45958 0.46043 0.46537 0.48693 0.49443 0.51770 0.53511 0.54555 0.58409 0.59833 0.60272 0.60992 0.62274 0.63655 0.64388 0.66644 0.67205 0.68038 0.70302 0.74391 0.79134 0.80888 0.81759 0.83803 0.87402 0.89280 0.91912 0.92923 0.94810 0.97654 0.97676 0.99482 1.00305 1.02066 1.06362 1.10350 1.13686 1.14228 1.17465 1.19226 1.22599 1.24066 1.29303 1.33431 1.39800 1.46898 1.47949 1.53082 22.27506 22.46462 22.52719 22.56315 22.57932 22.60391 22.66132 22.68123 22.71600 22.75799 22.80337 31.47477 31.51492 31.57107 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 N N N C C C C C C C C C C C H H H H H H H H H -0.487649 -0.075347 -0.640896 0.181868 0.185816 0.311986 0.217806 -0.398508 -0.465872 -0.368114 -0.494952 0.186548 -0.249771 -0.218809 0.303046 0.234394 0.225816 0.231414 0.245577 0.222386 0.222437 0.325410 0.305412 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 N N N C C C C C C C C C C C -0.184602 -0.075347 -0.010074 0.181868 0.185816 0.311986 0.217806 -0.164114 -0.240056 -0.136699 -0.249374 0.186548 -0.027385 0.003628 0.00000 -3.06393057e-01 -1.42099664e+00 9.32499614e-04 2.58077899e+02 2.16855209e+00 1.36855485e+02 -3.79622302e-04 1.16313903e-03 5.51275963e+01 -0.0006 -0.0002 0.0004 5.8943 6.0860 14.2156 82.1451 141.3894 188.5620 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 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