Gaussian 09 GINC-KIMIK2031 CBGUSER 000076744 EM64L-G09RevD.01 10-Jun-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 158.13509999999997 0 1 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22117.inp" -scrdir="/scratch/" chk=000076744.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 000076744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 13 5 6 3 4 6 7 8 9 14 9 13 15 10 16 11 17 18 12 19 12 20 21 22 23 24 1.3519 1.3518 1.4469 1.3888 1.384 1.3948 1.3948 1.3906 1.0871 1.3856 1.4924 1.0862 1.3949 1.0876 1.3949 1.0874 1.0847 1.3947 1.086 1.395 1.086 1.0861 1.095 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 7 2 2 9 1 1 9 1 1 2 3 3 10 3 3 11 4 4 5 7 7 12 8 8 12 10 10 11 5 5 5 22 22 23 1 2 2 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 13 13 13 6 4 6 6 7 8 8 9 14 14 9 13 13 2 15 15 10 16 16 11 17 17 5 18 18 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 116.3695 120.9286 120.9461 118.1253 120.0049 119.9916 120.0035 119.6252 121.1011 119.2737 124.0375 116.6121 119.3503 123.9349 114.3986 121.6664 120.005 120.9543 119.0407 119.9956 120.9557 119.0487 117.9075 120.4159 121.6766 119.9935 120.008 119.9984 119.9968 120.0124 119.9908 120.0055 120.0029 119.9916 111.0612 110.3556 110.3462 107.9549 107.9503 109.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 7 7 2 2 14 14 1 1 13 13 1 1 1 9 9 9 3 3 16 16 3 3 17 17 7 7 19 19 8 8 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 6 6 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 13 2 15 7 8 7 8 9 14 9 14 1 15 1 15 10 16 10 16 11 17 11 17 5 18 5 18 4 18 4 18 22 23 24 22 23 24 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 -0.0043 -179.9902 -0.0093 -179.9979 -89.986 90.0098 90.005 -89.9992 179.9909 -0.0109 -0.0004 179.9978 -179.9797 0.0081 0.0116 179.9994 179.9862 -0.0067 -0.0096 179.9975 -179.9814 0.0023 0.0144 179.9981 -0.0118 -179.9994 179.9899 0.0023 0.0147 -179.9979 -179.9998 -0.0124 -0.0227 119.6612 -119.6945 179.9908 -60.3254 60.3189 0.0096 179.9967 -179.9974 -0.0104 -0.0191 179.9954 179.9969 0.0113 -0.0143 -179.9964 179.9986 0.0166 0.0191 -179.9989 -179.9954 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4698 LenP2D= 16442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.04D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00867 0.01468 0.01641 0.01939 0.02007 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02225 0.02242 0.02248 0.02283 0.02309 0.02318 0.07124 0.07428 0.12827 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16046 0.16409 0.21973 0.22000 0.22122 0.23054 0.23477 0.23753 0.24988 0.25000 0.26555 0.33979 0.34275 0.34280 0.34553 0.35103 0.35144 0.35195 0.35249 0.35270 0.35275 0.35325 0.35658 0.38994 0.42186 0.42356 0.44013 0.45207 0.46481 0.46489 0.46520 0.47213 0.48324 0.49964 0.51133 0.55594 RFO step: Lambda=-4.98870731D-07. 1 2 0.00073283 0.00000034 0.00000020 0.00000003 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 2.58961 2.58013 2.83231 2.68262 2.68064 2.68288 2.68289 2.66396 2.07036 2.68508 2.86292 2.07239 2.67114 2.07124 2.67112 2.07124 2.07011 2.67221 2.07094 2.67222 2.07094 2.07074 2.08050 2.09031 2.09030 2.06590 2.12842 2.11578 2.03898 2.10467 2.10465 2.07385 2.08790 2.09078 2.10450 2.11679 2.04363 2.12277 2.16830 2.01991 2.09498 2.10465 2.08327 2.09526 2.10465 2.08327 2.09527 2.08850 2.10497 2.08971 2.09791 2.08988 2.09540 2.09791 2.08989 2.09538 2.08739 2.09790 2.09789 1.91012 1.94263 1.94264 1.89773 1.89775 1.87172 0.00001 -3.14156 -0.00001 -3.14158 -1.57265 1.57337 1.56894 -1.56823 -3.14158 0.00000 0.00001 3.14159 3.14159 -0.00002 0.00000 3.14157 -3.13915 0.00048 -0.00190 3.13773 3.13915 -0.00050 0.00190 -3.13774 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00002 -0.00020 2.09790 -2.09831 3.14142 -1.04367 1.04331 0.00048 3.14071 -3.13914 0.00109 -0.00048 -3.14074 3.13915 -0.00111 0.00097 3.14087 -3.13926 0.00064 -0.00097 -3.14087 3.13929 -0.00061 0.00021 -0.00022 -0.00010 -0.00006 0.00014 0.00008 0.00007 0.00012 0.00000 -0.00011 0.00005 0.00000 0.00008 -0.00004 0.00009 -0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00004 0.00008 -0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00008 -0.00008 0.00016 0.00004 0.00002 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00005 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00006 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 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00016 -0.00005 0.00001 -0.00005 -0.00002 -0.00003 -0.00014 -0.00005 -0.00009 0.00002 0.00002 -0.00009 -0.00003 -0.00008 -0.00003 0.00000 -0.00008 -0.00001 -0.00008 -0.00001 -0.00003 -0.00012 0.00000 0.00000 0.00027 0.00019 -0.00013 -0.00006 -0.00002 -0.00002 0.00004 0.00007 -0.00030 0.00024 -0.00033 -0.00005 0.00038 -0.00009 0.00047 -0.00038 -0.00005 -0.00022 0.00028 -0.00005 -0.00022 0.00027 0.00014 0.00030 -0.00045 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00031 0.00020 0.00020 0.00017 0.00017 -0.00043 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00000 0.00014 -0.00014 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00028 -0.00044 -0.00024 -0.00015 0.00041 0.00021 0.00020 0.00026 0.00003 -0.00014 0.00002 0.00000 0.00021 -0.00009 0.00022 -0.00009 -0.00009 0.00008 -0.00001 0.00007 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00012 0.00024 -0.00007 -0.00017 0.00003 0.00004 -0.00007 -0.00005 -0.00006 0.00011 -0.00003 -0.00048 0.00052 0.00026 -0.00015 -0.00011 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00011 0.00014 -0.00024 -0.00005 0.00023 -0.00018 -0.00005 0.00022 -0.00017 0.00010 -0.00005 -0.00005 0.00037 0.00009 0.00009 -0.00020 -0.00020 -0.00017 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00034 0.00000 0.00033 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00043 0.00040 0.00011 0.00007 -0.00043 -0.00040 -0.00011 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00007 -0.00003 -0.00001 0.00004 -0.00005 -0.00010 -0.00004 -0.00007 -0.00001 0.00011 0.00004 0.00007 0.00000 0.00010 0.00002 0.00004 -0.00004 -0.00010 -0.00002 -0.00003 0.00005 0.00047 -0.00060 -0.00029 -0.00014 0.00036 0.00019 0.00018 0.00012 -0.00001 -0.00023 0.00004 0.00002 0.00012 -0.00012 0.00013 -0.00012 -0.00009 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00017 -0.00002 -0.00002 0.00015 0.00043 -0.00020 -0.00023 0.00001 0.00002 -0.00003 0.00002 -0.00036 0.00034 -0.00036 -0.00054 0.00090 0.00017 0.00031 -0.00049 -0.00002 -0.00025 0.00027 -0.00001 -0.00025 0.00026 0.00025 0.00044 -0.00069 -0.00002 0.00021 -0.00019 -0.00002 0.00020 -0.00018 0.00009 -0.00005 -0.00004 0.00006 0.00029 0.00029 -0.00003 -0.00003 -0.00060 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00035 0.00002 0.00035 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00044 0.00042 0.00011 0.00009 -0.00044 -0.00042 -0.00012 -0.00010 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00020 -0.00017 0.00000 0.00018 -0.00019 -0.00009 -0.00003 -0.00007 -0.00001 0.00009 0.00003 0.00008 0.00001 0.00007 0.00004 0.00001 -0.00002 -0.00007 -0.00004 0.00000 0.00003 2.59008 2.57952 2.83201 2.68248 2.68100 2.68307 2.68307 2.66408 2.07034 2.68485 2.86296 2.07240 2.67126 2.07112 2.67126 2.07112 2.07002 2.67221 2.07091 2.67221 2.07091 2.07068 2.08032 2.09029 2.09028 2.06606 2.12885 2.11558 2.03875 2.10468 2.10467 2.07383 2.08791 2.09042 2.10485 2.11642 2.04310 2.12367 2.16848 2.02022 2.09449 2.10464 2.08302 2.09553 2.10463 2.08302 2.09553 2.08875 2.10541 2.08902 2.09789 2.09009 2.09521 2.09789 2.09009 2.09520 2.08749 2.09785 2.09785 1.91018 1.94292 1.94293 1.89770 1.89772 1.87112 0.00002 -3.14157 0.00000 -3.14159 -1.57263 1.57372 1.56896 -1.56787 -3.14158 0.00001 0.00002 -3.14158 3.14158 -0.00002 -0.00002 3.14157 -3.13871 0.00090 -0.00179 3.13782 3.13871 -0.00092 0.00179 -3.13784 0.00000 3.14159 -3.14158 0.00000 -0.00002 3.14158 3.14157 -0.00001 -0.00018 2.09810 -2.09848 3.14142 -1.04349 1.04312 0.00039 3.14068 -3.13921 0.00108 -0.00039 -3.14071 3.13923 -0.00110 0.00104 3.14091 -3.13925 0.00062 -0.00104 -3.14091 3.13928 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000048 0.002734 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.967409e-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 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 13 5 6 3 4 6 7 8 9 14 9 13 15 10 16 11 17 18 12 19 12 20 21 22 23 24 1.3704 1.3653 1.4988 1.4196 1.4185 1.4197 1.4197 1.4097 1.0956 1.4209 1.515 1.0967 1.4135 1.0961 1.4135 1.0961 1.0955 1.4141 1.0959 1.4141 1.0959 1.0958 1.101 1.1061 1.1061 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 3 3 4 2 2 7 2 2 9 1 1 9 1 1 2 3 3 10 3 3 11 4 4 5 7 7 12 8 8 12 10 10 11 5 5 5 22 22 23 1 2 2 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 13 13 13 6 4 6 6 7 8 8 9 14 14 9 13 13 2 15 15 10 16 16 11 17 17 5 18 18 12 19 19 12 20 20 11 21 21 22 23 24 23 24 24 118.3675 121.9498 121.2255 116.8247 120.5886 120.5878 118.8231 119.6278 119.793 120.5792 121.2829 117.0916 121.6256 124.2346 115.7321 120.0332 120.5878 119.3627 120.0495 120.5875 119.3623 120.0501 119.6625 120.6058 119.7317 120.2012 119.7413 120.0575 120.2015 119.7419 120.0566 119.5988 120.201 120.2002 109.4419 111.3046 111.3053 108.7322 108.7329 107.2414 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 5 5 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 7 7 2 2 14 14 1 1 13 13 1 1 1 9 9 9 3 3 16 16 3 3 17 17 7 7 19 19 8 8 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 6 6 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 13 2 15 7 8 7 8 9 14 9 14 1 15 1 15 10 16 10 16 11 17 11 17 5 18 5 18 4 18 4 18 22 23 24 22 23 24 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 0.0004 -179.9983 -0.0004 -179.9993 -90.1062 90.1473 89.8938 -89.8527 -179.9995 0.0 0.0004 -180.0 179.9999 -0.0012 -0.0001 179.9988 -179.86 0.0277 -0.1091 179.7786 179.86 -0.0284 0.1091 -179.7793 -0.0003 179.9993 -179.9999 -0.0002 -0.0001 180.0002 179.9985 -0.0011 -0.0112 120.2006 -120.2243 179.9901 -59.7981 59.777 0.0277 179.9496 -179.8593 0.0627 -0.0276 -179.9512 179.8601 -0.0636 0.0554 179.9585 -179.8663 0.0367 -0.0555 -179.9585 179.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414905 0.000000 3.727142 1.446934 0.000000 2.795238 1.388769 2.467367 0.000000 1.351916 2.725625 4.172160 2.378452 0.000000 1.351804 1.384018 2.463474 2.378304 2.297493 0.000000 4.553106 2.461197 1.394782 3.323671 5.016964 3.320490 0.000000 4.553094 2.461066 1.394822 3.323698 5.017054 3.320292 2.415910 0.000000 2.417528 2.402410 3.735485 1.390558 1.385569 2.728610 4.566355 4.566394 0.000000 5.866151 3.739779 2.416018 4.578855 6.379601 4.576063 1.394925 2.789835 5.886356 0.000000 5.866119 3.739625 2.415937 4.578792 6.379633 4.575890 2.789655 1.394924 5.886322 2.416010 0.000000 6.422639 4.236588 2.789653 5.091608 6.961517 5.088761 2.415838 2.416068 6.445680 1.394735 1.394956 0.000000 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0.20335 0.26121 0.51894 0.22127 0.52119 0.21015 0.51889 0.23026 0.51897 0.23007 0.51875 0.23446 0.52053 0.24572 0.52054 0.24572 0.52043 0.24485 0.50976 0.23518 0.51207 0.26185 0.51206 0.26191 -0.9870 0.0063 -2.1441 2.3604 -68.2945 -72.1241 -78.4218 0.0203 -6.9731 0.0179 4.6523 0.8227 -5.4750 0.0203 -6.9731 0.0179 -26.6739 -0.0097 -8.2622 -17.8074 0.0543 -18.0766 1.8026 0.0309 1.2109 -0.0573 -3070.6643 -306.5935 -313.6138 0.1288 -47.1012 -0.0165 0.1924 -22.0910 -0.1602 -577.9877 -666.7696 -123.5058 0.2646 0.7034 0.0704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460816 0.000000 3.820136 1.498792 0.000000 2.830625 1.419580 2.552134 0.000000 1.370361 2.814676 4.312654 2.447191 0.000000 1.365345 1.418534 2.542238 2.417619 2.349466 0.000000 4.669204 2.535268 1.419718 3.432999 5.181049 3.420707 0.000000 4.668952 2.535263 1.419724 3.433298 5.181013 3.420389 2.444318 0.000000 2.432888 2.445630 3.834258 1.409706 1.420885 2.756915 4.691333 4.691532 0.000000 6.000390 3.834710 2.460879 4.711021 6.562811 4.695781 1.413505 2.823580 6.033116 0.000000 6.000186 3.834699 2.460875 4.711233 6.562775 4.695542 2.823575 1.413498 6.033264 2.444281 0.000000 6.570412 4.346060 2.847271 5.239166 7.159208 5.222692 2.451231 2.451234 6.607365 1.414070 1.414077 0.000000 2.462526 4.329096 5.826343 3.848421 1.514990 3.720495 6.661309 6.661247 2.563520 8.054222 8.054164 8.671971 0.000000 3.926207 2.181982 2.775686 1.095586 3.445791 3.419766 3.497349 3.497886 2.181513 4.602076 4.602479 5.069413 4.741388 0.000000 2.089737 2.184518 2.764439 3.422495 3.320435 1.096661 3.480522 3.479984 3.852907 4.578937 4.578521 5.043816 4.552256 4.344215 0.000000 4.536130 2.740393 2.177829 3.470763 4.983789 3.460211 1.096053 3.437159 4.552261 2.179661 3.919625 3.444014 6.380393 3.614417 3.600300 0.000000 4.535663 2.740376 2.177831 3.471277 4.983713 3.459648 3.437156 1.096053 4.552613 3.919631 2.179662 3.444022 6.380268 3.615327 3.599376 4.341791 0.000000 3.415271 3.444316 4.729556 2.181687 2.182386 3.851975 5.526334 5.526642 1.095455 6.827819 6.828062 7.397801 2.779295 2.524790 4.947554 5.348236 5.348787 0.000000 6.764555 4.709985 3.450391 5.522288 7.321669 5.506606 2.176211 3.919460 6.799391 1.095892 3.439054 2.180122 8.777759 5.377919 5.353565 2.506008 5.015509 7.556756 0.000000 6.764252 4.709981 3.450394 5.522615 7.321626 5.506262 3.919455 2.176212 6.799633 3.439047 1.095892 2.180119 8.777678 5.378532 5.352953 5.015503 2.506022 7.557151 4.347328 0.000000 7.647736 5.441849 3.943061 6.310933 8.254847 6.293359 3.444710 3.444705 7.689140 2.181577 2.181574 1.095790 9.767373 6.078404 6.050496 4.349891 4.349890 8.455979 2.514188 2.514167 0.000000 2.512113 4.788161 6.244562 4.596006 2.148868 3.876345 7.059177 7.059050 3.457204 8.434269 8.434156 9.048569 1.100952 5.580616 4.490768 6.771209 6.770967 3.836203 9.144542 9.144374 10.134080 0.000000 3.204970 4.852065 6.329700 4.216455 2.176343 4.379327 7.301108 6.996569 2.890906 8.663076 8.408010 9.155922 1.106143 4.996500 5.240172 7.131022 6.566357 2.844528 9.455306 9.036520 10.246728 1.793832 0.000000 3.205115 4.852106 6.329752 4.216387 2.176349 4.379453 6.996667 7.301125 2.890778 8.408115 8.663099 9.155989 1.106141 4.996385 5.240344 6.566497 7.130991 2.844274 9.036638 9.455317 10.246799 1.793838 1.781128 0.000000 2.7775313 0.3718720 0.3711396 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4685 LenP2D= 16255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.16D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.710435017273 -517.790381854965 -0.079946837692 -517.901731846474 -0.111349991509 -517.901716848976 0.000014997498 -517.906153275785 -0.004436426809 -517.906344217329 -0.000190941544 -517.906362507864 -0.000018290535 -517.906364401257 -0.000001893393 -517.906243651254 0.000120750004 -517.906243943800 -0.000000292547 -517.906243811833 0.000000131967 -517.906244027406 -0.000000215573 -517.906244028990 -0.000000001583 -517.906244029170 -0.000000000180 -517.906244029228 -0.000000000058 -517.906244029226 0.000000000002 -517.906244029 16 5.161175012995e+02 -2.594493225901e+03 8.647254263751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88299090e-01 2.46946626e-03 -8.43572996e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000545339 -0.000027568 0.007372835 -0.000941179 0.000027803 -0.003146043 -0.005278811 -0.000033724 0.000785421 0.001991322 0.000058693 -0.021945306 0.027671500 -0.000064408 0.011029298 0.007281342 -0.000050297 0.022999080 -0.002782314 0.013126623 0.000030674 -0.002895487 -0.012975047 -0.000054153 -0.008869055 0.000058493 -0.014431138 -0.005888541 0.009337289 0.000087101 -0.005955488 -0.009199569 0.000041699 -0.013816552 -0.000154184 0.000100886 0.008800090 0.000031605 0.004982948 -0.005622547 0.000010903 -0.003555525 -0.006536021 -0.000017198 0.004736191 0.005176759 0.003397725 0.000049613 0.005231043 -0.003510879 0.000032299 0.005388223 0.000009221 -0.004086170 -0.003336543 0.005819299 0.000094687 -0.003343319 -0.005836571 0.000061902 -0.006793344 0.000003168 0.000125698 -0.000323487 -0.000016484 0.004324644 0.005146950 -0.004039806 -0.004832438 0.005150120 0.004044912 -0.004804206 0.027671500 0.007215185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.917015675012 -517.917023400171 -0.000007725160 -517.917022499691 0.000000900480 -517.917023708806 -0.000001209115 -517.917023770186 -0.000000061380 -517.917023772065 -0.000000001879 -517.917023772402 -0.000000000338 -517.917023772505 -0.000000000103 -517.917023772499 0.000000000005 -517.917023772 9 5.151866431468e+02 -2.566339322318e+03 8.512169793790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -13.994215 -9.945730 -9.933014 -9.923946 -9.922761 -9.922502 -9.914448 -9.911297 -9.911230 -9.910698 -9.910559 -9.910536 -9.888634 -0.862582 -0.784352 -0.737330 -0.714044 -0.678164 -0.678040 -0.628917 -0.572568 -0.557511 -0.549016 -0.527360 -0.475248 -0.447337 -0.438401 -0.415918 -0.408113 -0.397755 -0.381068 -0.376664 -0.373580 -0.360846 -0.332160 -0.332133 -0.329273 -0.324406 -0.305667 -0.303300 -0.256111 -0.230705 -0.230395 -0.227276 -0.197341 -0.061422 -0.047933 -0.042677 -0.037987 0.077882 0.088820 0.091029 0.094451 0.112881 0.127045 0.130953 0.137446 0.140308 0.150057 0.153558 0.154008 0.167254 0.192012 0.192434 0.200579 0.202593 0.209558 0.215834 0.245882 0.250618 0.261538 0.269933 0.273233 0.274951 0.280187 0.300485 0.302243 0.317670 0.325047 0.327706 0.345501 0.345923 0.353481 0.357168 0.364608 0.378884 0.382697 0.383863 0.395269 0.401418 0.407503 0.414068 0.430477 0.434975 0.454901 0.460461 0.460993 0.468476 0.479234 0.505231 0.512024 0.552281 0.579347 0.603550 0.608725 0.612413 0.614349 0.652440 0.654847 0.661488 0.668824 0.685944 0.729538 0.733305 0.803395 0.842815 0.867477 0.904133 0.912698 0.922950 0.934724 0.961374 0.970103 1.004272 1.013554 1.028002 1.065808 1.094997 1.119843 1.152766 1.164755 1.177361 1.231006 1.271811 1.290182 1.305720 1.364483 1.466254 1.503605 22.282146 22.423300 22.507120 22.546935 22.566241 22.590358 22.632242 22.646249 22.662928 22.670702 22.740649 22.773479 31.533209 22.046142 15.956777 15.954394 15.953820 15.954810 15.954519 15.954592 15.956571 15.955054 15.956118 15.955000 15.955615 15.955564 1.812072 1.504533 1.650822 1.628409 1.608004 1.587194 1.560821 1.558509 1.556257 1.451125 1.498101 1.019867 1.252473 1.316819 1.407003 1.327432 1.265177 0.984141 1.179317 1.319942 1.205425 1.110710 1.306246 1.251267 1.104151 1.345861 1.506362 1.294150 1.143338 1.238152 1.249883 1.840782 1.498184 1.528794 1.455310 1.459691 1.810876 1.139356 1.647051 1.058698 1.198220 1.112610 1.091884 1.115021 1.160709 1.292562 1.223249 1.217208 1.142588 1.243679 1.073362 1.341365 1.101643 0.847957 1.453253 1.118969 1.231172 1.218833 1.426124 1.224999 1.517645 1.307787 1.352383 1.342892 1.422531 2.045337 1.271001 1.357882 1.986305 2.057554 1.832137 2.002961 1.759730 1.476558 1.891601 1.526559 1.636297 1.981827 1.997706 2.265022 1.881184 2.391476 1.743109 2.087982 1.541243 2.133053 1.707750 1.998679 2.050968 3.094313 3.154970 2.247555 2.008035 2.723785 2.170962 2.305344 2.290909 1.928058 2.132002 2.441073 2.762321 2.321283 2.688634 2.652872 2.994667 2.978380 3.011959 3.002912 2.909783 2.835483 2.887513 2.875638 3.061658 2.537128 2.674665 2.634075 2.532238 2.758269 2.741616 2.622300 2.877617 2.636070 2.657806 3.199441 3.381155 3.078106 57.409511 57.407137 57.412122 57.406614 57.406878 57.404098 57.396946 57.389797 57.394899 57.391356 57.384526 57.382042 80.069242 5.151866431468D+02 PT488S 2017-06-10T02:44:32.000+02:00 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 N C C C C C C C C C C C C H H H H H H H H H H H -0.008281 0.336755 0.276781 -0.331424 0.152951 -0.541500 -0.400698 -0.400705 -0.296169 -0.223168 -0.223233 -0.244666 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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 H 1S 2S 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 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|24 H 1S|2S 1.15980 0.83029 0.89185 0.74670 0.98495 0.82333 1.10678 -0.02238 0.28958 0.21757 1.17435 0.81391 0.75210 0.44816 0.90940 0.77547 0.91858 -0.17177 0.24639 -0.16818 1.17437 0.81389 0.75153 0.46910 0.89974 0.91977 0.77604 -0.12213 -0.16781 0.22640 1.17443 0.81401 0.75777 0.53355 0.92674 0.73615 0.93585 0.02677 0.23534 0.17141 1.17447 0.81410 0.77068 0.36352 0.91432 0.74502 0.87858 -0.08432 0.21351 0.05210 1.17443 0.81401 0.76401 0.54628 0.87294 0.75174 0.95598 0.19224 0.22508 0.21591 1.17441 0.81402 0.75358 0.55044 0.91956 0.92761 0.75742 0.06467 0.17320 0.24902 1.17441 0.81402 0.75358 0.55044 0.91957 0.92760 0.75742 0.06467 0.17315 0.24907 1.17438 0.81410 0.75343 0.51519 0.92240 0.76622 0.93004 0.04396 0.24629 0.11928 1.17442 0.81416 0.75651 0.51681 0.91775 0.93275 0.75119 0.01553 0.09102 0.24578 1.17442 0.81416 0.75651 0.51681 0.91775 0.93276 0.75119 0.01552 0.09105 0.24576 1.17442 0.81418 0.75549 0.53435 0.93874 0.90924 0.75347 0.14154 -0.02855 0.24586 1.17420 0.81431 0.72555 0.71759 0.86542 0.92048 0.94843 0.14067 0.20737 0.25832 0.51435 0.23200 0.51592 0.22511 0.51489 0.24070 0.51489 0.24070 0.51437 0.25076 0.51579 0.25615 0.51579 0.25615 0.51575 0.25428 0.50664 0.23887 0.50712 0.26607 0.50712 0.26607 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 N C C C C C C C C C C C C H H H H H H H H H H H -0.028473 0.301579 0.259101 -0.312027 0.158022 -0.512614 -0.383934 -0.383929 -0.285299 -0.215932 -0.215930 -0.238731 -0.772329 0.253648 0.258961 0.244410 0.244411 0.234877 0.228052 0.228052 0.229977 0.254493 0.226811 0.226804 0.00000 -3.48507259e-01 2.51725166e-03 -8.23252743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8858 0.0064 -2.0925 2.2723 -66.6882 -72.6325 -78.8441 0.0216 -7.0988 0.0160 6.0334 0.0891 -6.1225 0.0216 -7.0988 0.0160 -20.8381 -0.0217 -7.3370 -18.8263 0.0529 -17.8784 3.1656 0.0319 1.7293 -0.0596 -3181.4241 -313.3183 -320.8166 0.1555 -52.2339 -0.0232 0.2332 -17.5274 -0.1315 -609.0705 -702.4367 -126.7971 0.2745 1.7973 0.0676 0 -517.9170238 6.842E-9 1.004E-4 4.485678,0.0662671,-4.5519451,0.0160632,-5.2777626,0.0118936 C01 [X(C12H11N1)] -0.3485073 0.0025173 -0.8232527 @ -0.000337868 -0.000000063 0.000158770 -0.000240209 0.000000657 -0.000206030 0.000215007 -0.000003039 0.000020176 -0.000061191 0.000001826 0.000065011 0.000139857 -0.000000304 -0.000427380 0.000360083 -0.000001365 0.000124185 0.000029427 0.000091914 -0.000000860 0.000035350 -0.000089255 0.000002976 0.000020785 -0.000000286 0.000099048 -0.000056407 0.000041438 0.000009878 -0.000062456 -0.000038659 0.000010308 -0.000024402 -0.000003283 -0.000004977 -0.000037418 -0.000000330 0.000141573 -0.000028328 -0.000000166 0.000020749 -0.000034734 -0.000000039 -0.000016481 -0.000003349 -0.000044676 -0.000006781 -0.000004502 0.000044920 -0.000006396 0.000030780 -0.000000002 0.000069257 -0.000022717 -0.000024857 0.000000636 -0.000021865 0.000024380 0.000000848 0.000019428 0.000000527 -0.000000330 0.000016241 0.000000294 -0.000056946 0.000033969 0.000031781 0.000001518 0.000034518 -0.000031411 0.000001249 158.13509999999997 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000076744 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28593.inp" -scrdir="/scratch/" chk=000076744-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 000076744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000420 0.000101 0.011780 0.002588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.960218e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.0186710994 152 356 152 45 45 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 24 24 24 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460815 0.000000 3.820136 1.498792 0.000000 2.830625 1.419579 2.552134 0.000000 1.370362 2.814675 4.312654 2.447191 0.000000 1.365345 1.418533 2.542238 2.417618 2.349466 0.000000 4.669204 2.535269 1.419718 3.432999 5.181049 3.420708 0.000000 4.668952 2.535263 1.419723 3.433298 5.181013 3.420389 2.444318 0.000000 2.432889 2.445630 3.834258 1.409707 1.420885 2.756916 4.691334 4.691533 0.000000 6.000389 3.834711 2.460879 4.711021 6.562811 4.695781 1.413505 2.823579 6.033116 0.000000 6.000186 3.834700 2.460875 4.711233 6.562775 4.695542 2.823575 1.413498 6.033264 2.444281 0.000000 6.570411 4.346060 2.847270 5.239165 7.159207 5.222691 2.451230 2.451233 6.607365 1.414069 1.414077 0.000000 2.462527 4.329096 5.826343 3.848421 1.514990 3.720495 6.661310 6.661248 2.563521 8.054223 8.054164 8.671971 0.000000 3.926208 2.181983 2.775686 1.095586 3.445791 3.419766 3.497350 3.497887 2.181513 4.602076 4.602480 5.069412 4.741388 0.000000 2.089736 2.184518 2.764440 3.422495 3.320435 1.096661 3.480523 3.479984 3.852907 4.578937 4.578521 5.043817 4.552255 4.344215 0.000000 4.536130 2.740393 2.177829 3.470763 4.983789 3.460211 1.096053 3.437159 4.552261 2.179662 3.919625 3.444013 6.380393 3.614417 3.600300 0.000000 4.535663 2.740376 2.177831 3.471277 4.983713 3.459648 3.437157 1.096054 4.552613 3.919631 2.179662 3.444022 6.380269 3.615328 3.599376 4.341791 0.000000 3.415272 3.444315 4.729556 2.181687 2.182386 3.851975 5.526335 5.526642 1.095454 6.827818 6.828061 7.397800 2.779296 2.524789 4.947554 5.348235 5.348787 0.000000 6.764554 4.709986 3.450390 5.522288 7.321668 5.506606 2.176210 3.919460 6.799391 1.095892 3.439055 2.180122 8.777759 5.377919 5.353566 2.506008 5.015509 7.556755 0.000000 6.764252 4.709981 3.450393 5.522615 7.321626 5.506261 3.919455 2.176212 6.799633 3.439047 1.095892 2.180119 8.777678 5.378532 5.352954 5.015503 2.506022 7.557151 4.347327 0.000000 7.647736 5.441850 3.943061 6.310933 8.254847 6.293359 3.444710 3.444705 7.689141 2.181577 2.181574 1.095790 9.767373 6.078405 6.050496 4.349892 4.349890 8.455979 2.514189 2.514166 0.000000 2.512113 4.788160 6.244562 4.596006 2.148868 3.876345 7.059177 7.059050 3.457204 8.434269 8.434155 9.048568 1.100952 5.580616 4.490767 6.771208 6.770967 3.836204 9.144541 9.144374 10.134080 0.000000 3.204971 4.852065 6.329701 4.216455 2.176343 4.379327 7.301109 6.996570 2.890907 8.663077 8.408010 9.155923 1.106144 4.996500 5.240172 7.131022 6.566358 2.844529 9.455306 9.036520 10.246728 1.793833 0.000000 3.205115 4.852105 6.329752 4.216387 2.176349 4.379453 6.996667 7.301125 2.890778 8.408115 8.663099 9.155988 1.106140 4.996385 5.240343 6.566496 7.130990 2.844274 9.036638 9.455316 10.246799 1.793838 1.781127 0.000000 C12H11N 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 0 158.13509999999997 AuxInfo=1/0/N:13,12,10,11,7,8,9,4,6,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:24N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s1;s1s2;s3;s3;s4s5;s7;s8;s10s11;s5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7775311 0.3718720 0.3711396 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= 5050 NPrTT= 25957 LenC2= 4685 LenP2D= 16255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.16D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.741612281821 -517.811581466216 -0.069969184395 -517.910773477864 -0.099192011648 -517.911622017162 -0.000848539298 -517.916749116336 -0.005127099174 -517.917083811277 -0.000334694942 -517.917107187934 -0.000023376657 -517.917109611843 -0.000002423909 -517.917023475677 0.000086136166 -517.917023743715 -0.000000268037 -517.917023649295 0.000000094420 -517.917023812862 -0.000000163567 -517.917023814429 -0.000000001567 -517.917023814597 -0.000000000168 -517.917023814656 -0.000000000059 -517.917023814655 0.000000000001 -517.917023815 16 5.151866433343e+02 -2.566339314865e+03 8.512169766168e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408910. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.42D-15 1.33D-09 XBig12= 3.49D+02 7.38D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.42D-15 1.33D-09 XBig12= 6.45D+01 1.22D+00. 72 vectors produced by pass 2 Test12= 6.42D-15 1.33D-09 XBig12= 2.53D-01 6.94D-02. 72 vectors produced by pass 3 Test12= 6.42D-15 1.33D-09 XBig12= 6.56D-05 1.05D-03. 54 vectors produced by pass 4 Test12= 6.42D-15 1.33D-09 XBig12= 2.75D-08 2.19D-05. 8 vectors produced by pass 5 Test12= 6.42D-15 1.33D-09 XBig12= 2.53D-12 1.99D-07. 1 vectors produced by pass 6 Test12= 6.42D-15 1.33D-09 XBig12= 7.57D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.364 -0.019 100.980 3.689 0.022 94.088 333.458 -0.025 197.618 5.030 0.004 189.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898S 2017-06-10T02:48:26.000+02:00 -13.99422 -9.94573 -9.93301 -9.92395 -9.92276 -9.92250 -9.91445 -9.91130 -9.91123 -9.91070 -9.91056 -9.91054 -9.88863 -0.86258 -0.78435 -0.73733 -0.71404 -0.67816 -0.67804 -0.62892 -0.57257 -0.55751 -0.54902 -0.52736 -0.47525 -0.44734 -0.43840 -0.41592 -0.40811 -0.39776 -0.38107 -0.37666 -0.37358 -0.36085 -0.33216 -0.33213 -0.32927 -0.32441 -0.30567 -0.30330 -0.25611 -0.23071 -0.23040 -0.22728 -0.19734 -0.06142 -0.04793 -0.04268 -0.03799 0.07788 0.08882 0.09103 0.09445 0.11288 0.12704 0.13095 0.13745 0.14031 0.15006 0.15356 0.15401 0.16725 0.19201 0.19243 0.20058 0.20259 0.20956 0.21583 0.24588 0.25062 0.26154 0.26993 0.27323 0.27495 0.28019 0.30048 0.30224 0.31767 0.32505 0.32770 0.34550 0.34592 0.35348 0.35717 0.36461 0.37888 0.38270 0.38386 0.39527 0.40142 0.40750 0.41407 0.43048 0.43498 0.45490 0.46046 0.46099 0.46848 0.47923 0.50523 0.51202 0.55228 0.57935 0.60355 0.60872 0.61241 0.61435 0.65244 0.65485 0.66149 0.66882 0.68594 0.72954 0.73331 0.80339 0.84281 0.86748 0.90413 0.91270 0.92295 0.93472 0.96137 0.97010 1.00427 1.01355 1.02800 1.06581 1.09500 1.11984 1.15277 1.16475 1.17736 1.23100 1.27181 1.29018 1.30572 1.36448 1.46625 1.50360 22.28215 22.42330 22.50712 22.54694 22.56624 22.59036 22.63224 22.64625 22.66293 22.67070 22.74065 22.77348 31.53321 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 N C C C C C C C C C C C C H H H H H H H H H H H -0.028470 0.301580 0.259094 -0.312016 0.158022 -0.512617 -0.383932 -0.383926 -0.285313 -0.215932 -0.215931 -0.238731 -0.772325 0.253645 0.258964 0.244410 0.244410 0.234881 0.228053 0.228053 0.229977 0.254492 0.226810 0.226803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.028470 0.301580 0.259094 -0.058371 0.158022 -0.253654 -0.139522 -0.139516 -0.050432 0.012121 0.012122 -0.008755 -0.064219 0.00000 -3.43401841e-01 -4.33999066e-03 8.25389914e-01 1.98364324e+02 -1.87831325e-02 1.00980463e+02 3.68944484e+00 2.19986682e-02 9.40878445e+01 -63.5981 -17.8552 -8.6335 -6.8185 0.0003 0.0006 0.0009 9.9976 62.1171 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 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 -63.5975 -17.7507 62.1104 79.1170 176.5583 267.7865 274.1038 358.2157 374.8520 397.4461 407.3150 533.8156 544.6145 569.2761 616.3052 632.9179 701.2995 705.5700 751.0034 768.1170 810.3474 843.6014 852.4789 919.5303 930.3672 971.9360 974.0907 976.4154 984.0780 988.8233 995.4736 1020.4344 1047.4439 1048.6393 1077.1007 1136.3865 1172.1910 1187.0746 1244.9277 1284.8251 1296.1015 1301.5809 1309.9663 1350.2230 1368.7255 1390.3478 1428.0097 1450.3047 1467.5176 1470.6049 1494.8983 1542.3996 1583.2705 1590.9743 1613.2805 2982.5886 3060.4231 3116.4403 3122.8442 3125.9929 3128.5673 3131.3119 3140.5049 3149.6335 3154.5059 3164.6528 4.0405 1.0366 3.7849 4.3690 3.8643 3.7075 6.0132 2.7791 3.5818 2.8331 3.1899 3.2985 3.3944 5.9779 6.2423 7.3237 5.4654 1.7152 3.0488 1.9375 5.4403 1.4381 1.2433 1.4034 1.4318 2.4717 1.3842 1.3369 2.5714 5.3127 1.3118 2.7939 2.0214 1.5906 1.6025 1.3096 1.0528 1.1150 3.0170 2.2199 2.5540 3.3825 1.3692 2.1771 6.7787 1.2532 2.2131 1.3868 1.6525 1.0466 2.8321 4.9784 6.0063 6.3832 6.2984 1.0381 1.0973 1.0981 1.0845 1.0919 1.0878 1.0883 1.0925 1.0969 1.0981 1.1018 0.0096 0.0002 0.0086 0.0161 0.0710 0.1566 0.2662 0.2101 0.2965 0.2637 0.3118 0.5538 0.5932 1.1414 1.3970 1.7285 1.5837 0.5031 1.0131 0.6735 2.1048 0.6030 0.5323 0.6991 0.7302 1.3757 0.7738 0.7510 1.4672 3.0605 0.7659 1.7141 1.3066 1.0305 1.0954 0.9964 0.8523 0.9257 2.7549 2.1591 2.5279 3.3762 1.3843 2.3385 7.4821 1.4274 2.6590 1.7186 2.0968 1.3336 3.7289 6.9780 8.8709 9.5194 9.6583 5.4412 6.0555 6.2836 6.2312 6.2864 6.2730 6.2873 6.3487 6.4109 6.4380 6.5015 0.7885 0.3199 0.3757 0.8344 0.5369 0.0060 0.1230 2.8599 0.3441 0.0255 7.2814 19.4707 7.8656 0.4533 0.0074 0.7253 3.4621 54.2263 4.6545 43.2104 0.0722 28.0451 0.1627 1.3393 2.1404 15.9578 0.0004 0.0802 2.0697 3.8523 0.1462 4.2907 5.0838 9.2923 7.5613 9.1285 0.0308 0.7037 3.1475 1.3614 5.2486 0.2022 0.5608 14.6868 0.1220 20.0655 7.5345 44.2132 55.6093 15.3003 5.5537 13.3051 1.5089 18.5412 12.1391 24.2166 20.5107 9.6860 2.3840 16.4031 0.1477 11.2078 15.9890 38.6308 13.5802 22.6783 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 -0.19 0.00 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.34 0.00 0.00 0.33 0.00 -0.01 0.00 0.32 0.01 0.00 -0.32 0.00 -0.32 0.00 -0.01 0.00 0.31 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 -0.02 0.02 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.04 0.00 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.51 0.00 -0.07 0.34 -0.50 0.07 0.34 0.50 0.00 0.03 0.00 0.00 0.18 0.00 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