Gaussian 09 GINC-KIMIK2067 CBGUSER 000259807 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17339.inp" -scrdir="/scratch/" chk=000259807.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 3 4 5 3 7 8 6 12 7 13 9 10 11 9 14 15 16 17 18 19 20 21 1.4354 1.3947 1.3983 1.367 1.3911 1.4263 1.378 1.0901 1.4107 1.0687 1.4394 1.4917 1.4777 1.3672 1.0914 1.0899 1.1007 1.0979 1.1007 1.1028 1.0967 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 1 1 2 1 1 6 1 1 7 4 4 9 2 2 5 3 3 9 6 6 8 6 6 6 16 16 17 7 7 7 19 19 20 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 10 10 10 11 11 11 11 11 11 4 5 5 7 2 8 8 6 12 12 7 13 13 9 10 10 5 11 11 9 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 121.9482 107.2103 130.8415 106.3103 109.6535 118.2333 132.1132 118.6546 117.7189 123.6266 105.8046 124.2876 129.9078 120.4681 120.685 118.8469 111.0214 121.6771 127.3016 119.3646 117.6164 123.019 121.3312 118.0669 120.6019 111.1618 113.1161 111.1621 106.9704 107.1458 106.9704 110.9264 112.4641 110.9177 108.0029 106.2679 108.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 7 7 3 3 1 1 2 2 1 1 12 12 1 1 13 13 4 4 10 10 4 4 4 9 9 9 2 2 2 5 5 5 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 3 3 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 2 8 2 8 6 12 6 12 7 13 7 13 1 8 5 11 9 14 9 14 9 10 9 10 2 11 2 11 8 15 8 15 16 17 18 16 17 18 19 20 21 19 20 21 6 15 6 15 179.9967 -0.0022 -0.0065 179.9946 -0.0021 -179.9979 -179.9981 0.0061 0.0188 -179.999 -179.9848 -0.0026 -0.0089 179.9898 0.0214 -179.9978 0.0022 179.9995 -179.9965 0.0008 0.0064 179.9996 -179.9981 -0.0049 -0.0253 179.9953 179.9939 0.0144 -0.0066 179.9958 -179.9999 0.0024 120.3662 -0.0016 -120.3697 -59.6404 179.9918 59.6237 58.5709 179.6467 -59.2837 -121.4517 -0.3758 120.6938 0.0021 179.9997 -179.9951 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3553 LenP2D= 12741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00876 0.01060 0.01476 0.01517 0.01567 0.01661 0.01703 0.01845 0.01863 0.01963 0.02003 0.02116 0.02153 0.02238 0.07181 0.07294 0.07342 0.07525 0.11366 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16069 0.16687 0.22346 0.23085 0.23814 0.24233 0.24924 0.25240 0.27456 0.32806 0.33379 0.33518 0.33606 0.33816 0.34035 0.34047 0.34522 0.34700 0.34874 0.34953 0.35354 0.37610 0.39003 0.39996 0.41916 0.42857 0.43972 0.46400 0.48286 0.50284 0.52866 RFO step: Lambda=-6.62436513D-07. 1 2 3 0.00134011 0.00000146 0.00000000 0.00000079 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71652 2.62930 2.64217 2.57355 2.63948 2.68525 2.62813 2.06560 2.66097 2.05273 2.72761 2.86563 2.83723 2.63620 2.06476 2.07040 2.09039 2.08583 2.09039 2.08810 2.08477 2.08821 2.12831 1.85724 2.29764 1.84465 1.93006 2.05933 2.29379 2.09632 2.04038 2.14648 1.85457 2.13674 2.29188 2.07558 2.10684 2.10077 1.93825 2.11796 2.22697 2.08917 2.05859 2.13542 2.11767 2.07309 2.09243 1.93892 1.95028 1.93891 1.88115 1.87011 1.88115 1.93021 1.94454 1.93052 1.89412 1.86841 1.89384 3.14146 0.00001 0.00017 -3.14128 0.00003 -3.14146 3.14122 -0.00027 -0.00104 3.14139 3.14091 0.00015 0.00077 -3.14099 -0.00146 3.14044 -0.00004 3.14155 -3.14146 0.00013 -0.00003 -3.14151 3.14146 -0.00003 0.00158 -3.14035 -3.14095 0.00031 -0.00001 -3.14153 3.14148 -0.00004 2.10150 -0.00009 -2.10167 -1.03998 -3.14157 1.04003 1.02799 3.13622 -1.03889 -2.11323 -0.00501 2.10307 0.00004 3.14156 -3.14154 -0.00003 0.00014 -0.00001 0.00013 -0.00001 -0.00001 0.00007 0.00018 -0.00006 -0.00008 -0.00004 -0.00015 0.00007 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 0.00005 -0.00003 0.00007 -0.00012 -0.00006 0.00017 0.00001 0.00007 -0.00008 -0.00007 0.00002 0.00005 -0.00001 -0.00006 0.00007 0.00007 -0.00010 0.00004 0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00007 0.00005 -0.00006 -0.00005 -0.00007 0.00003 0.00009 0.00000 -0.00005 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00003 -0.00001 -0.00004 -0.00003 0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00014 0.00004 -0.00005 0.00011 -0.00006 0.00003 0.00004 -0.00007 0.00005 0.00001 -0.00007 0.00006 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00004 0.00000 -0.00008 0.00011 -0.00002 0.00006 -0.00011 0.00013 -0.00002 0.00001 -0.00007 0.00006 -0.00006 -0.00004 0.00011 0.00007 -0.00011 0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00013 -0.00007 -0.00006 0.00015 -0.00009 -0.00010 -0.00016 -0.00010 0.00014 0.00011 0.00014 -0.00008 -0.00009 -0.00008 0.00007 0.00012 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00001 0.00005 -0.00001 -0.00004 -0.00004 0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00009 0.00037 0.00004 -0.00007 0.00011 0.00036 -0.00018 -0.00023 -0.00020 -0.00061 0.00035 -0.00008 0.00007 -0.00003 -0.00008 -0.00013 -0.00020 -0.00013 -0.00010 -0.00021 -0.00012 0.00000 0.00004 -0.00004 0.00013 -0.00025 -0.00037 0.00062 0.00014 0.00056 -0.00070 -0.00014 -0.00025 0.00039 -0.00014 -0.00037 0.00051 0.00023 -0.00049 0.00026 0.00021 0.00019 -0.00041 0.00015 0.00019 -0.00035 0.00029 0.00031 0.00033 -0.00036 -0.00027 -0.00036 0.00006 0.00051 -0.00013 -0.00013 -0.00021 -0.00013 0.00014 -0.00009 -0.00042 -0.00065 0.00003 -0.00025 0.00074 0.00047 0.00235 0.00032 0.00171 -0.00032 -0.00170 -0.00144 0.00326 0.00182 0.00009 0.00014 -0.00019 -0.00014 0.00003 -0.00021 0.00032 0.00008 -0.00355 -0.00200 -0.00126 0.00029 -0.00002 -0.00019 0.00022 0.00005 0.00010 0.00014 0.00017 -0.00015 -0.00010 -0.00008 0.00093 0.00115 0.00124 -0.00076 -0.00054 -0.00045 -0.00004 0.00013 -0.00009 0.00008 0.00052 -0.00023 0.00041 -0.00001 0.00004 0.00005 0.00039 -0.00013 -0.00030 -0.00014 -0.00060 0.00028 -0.00001 0.00009 -0.00001 -0.00006 -0.00012 -0.00016 -0.00011 -0.00009 -0.00017 -0.00012 -0.00008 0.00014 -0.00006 0.00019 -0.00036 -0.00024 0.00060 0.00015 0.00049 -0.00064 -0.00021 -0.00030 0.00050 -0.00008 -0.00048 0.00056 0.00023 -0.00047 0.00024 0.00016 0.00032 -0.00048 0.00009 0.00034 -0.00043 0.00019 0.00015 0.00023 -0.00022 -0.00017 -0.00022 -0.00002 0.00042 -0.00021 -0.00006 -0.00009 -0.00006 0.00014 -0.00009 -0.00043 -0.00066 0.00003 -0.00026 0.00076 0.00048 0.00241 0.00032 0.00175 -0.00033 -0.00174 -0.00147 0.00334 0.00187 0.00009 0.00015 -0.00019 -0.00014 0.00003 -0.00022 0.00033 0.00008 -0.00364 -0.00205 -0.00129 0.00030 -0.00002 -0.00020 0.00022 0.00005 0.00010 0.00015 0.00017 -0.00015 -0.00011 -0.00008 0.00097 0.00117 0.00123 -0.00076 -0.00056 -0.00050 -0.00004 0.00014 -0.00010 0.00008 2.71703 2.62907 2.64258 2.57355 2.63953 2.68530 2.62852 2.06546 2.66067 2.05259 2.72701 2.86591 2.83722 2.63630 2.06474 2.07034 2.09028 2.08567 2.09028 2.08800 2.08460 2.08809 2.12822 1.85738 2.29758 1.84484 1.92971 2.05909 2.29439 2.09646 2.04087 2.14585 1.85436 2.13644 2.29238 2.07550 2.10636 2.10132 1.93848 2.11749 2.22721 2.08933 2.05892 2.13494 2.11776 2.07343 2.09200 1.93912 1.95043 1.93914 1.88093 1.86994 1.88093 1.93019 1.94496 1.93030 1.89406 1.86832 1.89378 -3.14159 -0.00008 -0.00026 3.14125 0.00006 3.14147 -3.14120 0.00021 0.00137 -3.14147 -3.14052 -0.00018 -0.00097 3.14072 0.00188 -3.14087 0.00005 -3.14149 3.14153 -0.00001 0.00000 3.14145 -3.14140 0.00005 -0.00206 3.14079 3.14094 0.00060 -0.00003 3.14146 -3.14148 0.00001 2.10160 0.00006 -2.10150 -1.04013 3.14151 1.03995 1.02897 3.13739 -1.03765 -2.11400 -0.00557 2.10257 0.00000 -3.14149 3.14155 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000051 0.005880 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079883e-06 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 1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 3 4 5 3 7 8 6 12 7 13 9 10 11 9 14 15 16 17 18 19 20 21 1.4375 1.3914 1.3982 1.3619 1.3968 1.421 1.3907 1.0931 1.4081 1.0863 1.4434 1.5164 1.5014 1.395 1.0926 1.0956 1.1062 1.1038 1.1062 1.105 1.1032 1.105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 3 3 4 3 1 1 2 1 1 6 1 1 7 4 4 9 2 2 5 3 3 9 6 6 8 6 6 6 16 16 17 7 7 7 19 19 20 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 10 10 10 11 11 11 11 11 11 4 5 5 7 2 8 8 6 12 12 7 13 13 9 10 10 5 11 11 9 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 121.943 106.4119 131.6451 105.6909 110.5844 117.9909 131.4247 120.1101 116.9054 122.9845 106.259 122.4262 131.3148 118.9218 120.713 120.3651 111.0537 121.3504 127.5959 119.7006 117.9487 122.3507 121.3336 118.7791 119.8873 111.0922 111.7428 111.0913 107.7818 107.1491 107.7819 110.5926 111.414 110.6104 108.525 107.0522 108.5092 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 4 4 5 5 3 3 5 5 3 3 4 4 7 7 3 3 1 1 2 2 1 1 12 12 1 1 13 13 4 4 10 10 4 4 4 9 9 9 2 2 2 5 5 5 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 3 3 3 4 4 4 4 5 5 5 5 3 3 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 2 8 2 8 6 12 6 12 7 13 7 13 1 8 5 11 9 14 9 14 9 10 9 10 2 11 2 11 8 15 8 15 16 17 18 16 17 18 19 20 21 19 20 21 6 15 6 -180.0078 0.0003 0.01 180.0181 0.0017 180.0076 -180.0212 -0.0153 -0.0595 -180.0116 -180.0392 0.0086 0.0442 180.0346 -0.0837 -180.0659 -0.0024 -180.0027 180.0078 0.0075 -0.0017 180.0046 -180.0079 -0.0017 0.0905 180.0714 180.0367 0.0176 -0.0004 180.0039 -180.0066 -0.0023 120.4072 -0.0051 -120.417 -59.5865 180.0012 59.5894 58.8997 179.6919 -59.5238 -121.0794 -0.2872 120.4971 0.0025 -180.0019 180.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291054 0.000000 1.435425 1.366968 0.000000 1.394749 3.610920 2.474785 0.000000 1.398274 2.309404 2.281083 2.539939 0.000000 2.384816 4.160287 2.815096 1.377968 3.736311 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0.00953 -0.07302 -0.51941 0.13601 0.26424 -0.12854 0.28947 0.80046 -0.20891 -0.23492 0.33533 -0.40089 0.08669 0.46430 -0.27313 -0.83575 0.23053 -1.83205 1.44748 0.09342 0.49441 -0.23542 0.41235 -0.04052 -0.43285 0.43564 -0.62829 0.14885 -0.15934 -0.06664 -0.05239 -0.01850 0.02465 -0.04672 -0.07783 0.07868 0.02261 -0.02965 0.01183 -0.01217 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 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 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|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 1.15926 0.83096 0.84291 0.68159 1.00735 1.00318 1.07064 0.08719 0.10705 0.39839 1.15979 0.83029 0.88440 0.78028 0.93526 1.08076 0.89807 -0.00222 0.23231 0.30438 1.17440 0.81409 0.77657 0.29681 0.91451 0.79311 0.85396 0.02390 -0.02934 0.21174 1.17430 0.81413 0.75316 0.49982 0.82940 0.95143 0.83623 0.10749 0.17906 0.23647 1.17425 0.81426 0.75048 0.45400 0.79256 0.95198 0.89013 0.05807 0.20105 0.28139 1.17433 0.81407 0.75436 0.37362 0.91240 0.91265 0.78286 -0.13548 -0.22278 0.21150 1.17441 0.81412 0.76789 0.34962 0.92889 0.84506 0.79204 -0.10420 -0.01943 0.22747 1.17433 0.81410 0.75345 0.52274 0.91909 0.95224 0.76705 -0.01262 0.18694 0.22785 1.17434 0.81410 0.75206 0.51325 0.94252 0.91138 0.78120 0.10344 0.03505 0.25504 1.17416 0.81431 0.72329 0.73678 0.88834 0.92987 0.93117 0.16232 0.23651 0.22844 1.17415 0.81432 0.72507 0.70927 0.88267 0.93673 0.93553 0.16244 0.22672 0.23056 0.51544 0.22658 0.51930 0.20465 0.51164 0.23254 0.51703 0.23999 0.51011 0.25442 0.51323 0.26247 0.51011 0.25442 0.50734 0.25026 0.51310 0.26475 0.50737 0.25036 -2.4621 -2.6260 -0.0004 3.5997 -57.0742 -60.3706 -68.5492 -5.0751 -0.0013 0.0002 4.9238 1.6274 -6.5512 -5.0751 -0.0013 0.0002 -4.8540 -3.3876 -0.0528 -10.8951 -8.0156 -0.0093 2.4435 2.9545 0.0014 0.0007 -1919.8072 -429.0369 -86.0151 -20.3646 -0.0062 -20.8472 -0.0142 -0.0817 0.0033 -421.5870 -358.3967 -106.5625 0.0082 0.0518 6.3025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301685 0.000000 1.437520 1.361866 0.000000 1.391367 3.614632 2.473619 0.000000 1.398175 2.312327 2.270929 2.544849 0.000000 2.410716 4.192349 2.849658 1.390745 3.763292 0.000000 2.245029 1.396754 2.198747 3.619611 1.408124 4.594590 0.000000 2.450106 2.536654 1.420975 2.841531 3.603658 2.474598 3.604197 0.000000 2.787431 3.750386 2.435070 2.441139 4.162535 1.443391 4.570625 1.395019 0.000000 3.805910 5.707414 4.365954 2.527447 5.068215 1.516429 6.039327 3.855697 2.568238 0.000000 3.712770 2.527296 3.634338 5.056492 2.610873 6.089684 1.501399 4.994606 6.046986 7.518350 0.000000 2.123000 4.423261 3.438094 1.093067 2.815980 2.187275 4.121947 3.933088 3.457843 2.787298 5.426834 0.000000 2.182574 3.375379 3.311751 2.907821 1.086259 4.270704 2.276494 4.576200 4.942836 5.375183 3.064131 2.752752 0.000000 3.434169 2.834678 2.160633 3.933870 4.431473 3.478844 4.129208 1.092623 2.184292 4.750868 5.359304 5.024884 5.465743 0.000000 3.882814 4.678064 3.430271 3.424850 5.257044 2.192351 5.609117 2.160931 1.095608 2.759469 7.064361 4.361887 6.032367 2.525762 0.000000 4.452290 6.209277 4.869475 3.260933 5.731820 2.174981 6.633653 4.202685 2.882080 1.106189 8.113482 3.557079 6.076607 4.984487 2.809819 0.000000 4.029921 6.166998 4.893450 2.641124 5.107703 2.181276 6.259042 4.654475 3.493508 1.103776 7.678394 2.439510 5.187626 5.634399 3.833077 1.785423 0.000000 4.452354 6.209404 4.869543 3.260977 5.732022 2.174968 6.633532 4.202741 2.882084 1.106188 8.113055 3.557178 6.076879 4.984557 2.809816 1.780146 1.785423 0.000000 4.301610 2.839966 4.037492 5.650516 3.326242 6.599106 2.154572 5.305043 6.435382 8.047873 1.104973 6.080841 3.822523 5.539208 7.405302 8.523102 8.264722 8.705663 0.000000 4.087256 3.442290 4.355670 5.309365 2.764695 6.495921 2.163508 5.766853 6.675063 7.832413 1.103212 5.461209 2.803189 6.260378 7.736593 8.468331 7.838794 8.468968 1.792388 0.000000 4.299947 2.844334 4.039129 5.647853 3.323464 6.597630 2.154841 5.307326 6.436012 8.045632 1.105032 6.076700 3.817674 5.543296 7.406426 8.704857 8.261297 8.520142 1.777127 1.792258 0.000000 3.2920526 0.6995286 0.5811662 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3552 LenP2D= 12713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.16D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.634526499263 -457.652613410802 -0.018086911538 -457.784473174061 -0.131859763260 -457.796201303757 -0.011728129696 -457.838679276019 -0.042477972262 -457.841459296008 -0.002780019989 -457.841638614094 -0.000179318086 -457.841666192721 -0.000027578627 -457.841671152715 -0.000004959993 -457.841618713858 0.000052438857 -457.841618794832 -0.000000080974 -457.841618859136 -0.000000064304 -457.841618911642 -0.000000052506 -457.841618916536 -0.000000004894 -457.841618916749 -0.000000000212 -457.841618916782 -0.000000000033 -457.841618916784 -0.000000000002 -457.841618917 17 4.558382101201e+02 -2.197660599072e+03 7.170583693617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.68674393e-01 -1.03315730e+00 -1.73424697e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001223614 -0.007596221 -0.000032170 -0.004800626 0.006156534 0.000035026 0.007629311 -0.002277555 -0.000012826 0.009615357 0.002936601 0.000005224 0.001486325 0.018224733 0.000050622 -0.003108903 0.002689444 -0.000013067 -0.014693827 -0.003303747 -0.000002834 0.025605318 0.007066977 0.000002311 -0.016358440 -0.008012456 0.000005625 -0.011538412 -0.004648529 0.000003451 0.013378385 0.002725100 -0.000008111 0.000318031 -0.001380967 -0.000001482 -0.001388467 -0.012807100 0.000004833 0.000233191 0.000915892 -0.000002707 -0.002803630 0.002615347 0.000000751 -0.002432425 0.001723077 0.002620104 0.001369529 -0.004147776 -0.000000177 -0.002431406 0.001723909 -0.002619380 0.000515206 0.000839022 0.001665578 0.000053618 -0.004268008 0.000005937 0.000575477 0.000825724 -0.001706706 0.025605318 0.006300966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.844046533757 -457.844056483622 -0.000009949865 -457.844055006181 0.000001477441 -457.844056956513 -0.000001950332 -457.844057002994 -0.000000046481 -457.844057006201 -0.000000003207 -457.844057007279 -0.000000001078 -457.844057007390 -0.000000000111 -457.844057007407 -0.000000000017 -457.844057007412 -0.000000000005 -457.844057007 10 4.556022401283e+02 -2.192088664866e+03 7.144070210132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -14.073706 -13.974493 -9.958266 -9.949166 -9.928228 -9.927447 -9.924921 -9.915481 -9.913286 -9.903146 -9.886747 -0.942407 -0.827160 -0.760949 -0.711469 -0.676444 -0.657169 -0.615455 -0.572012 -0.550499 -0.516366 -0.478076 -0.443476 -0.423609 -0.411370 -0.409801 -0.394638 -0.378383 -0.360282 -0.357728 -0.347683 -0.342797 -0.326154 -0.320349 -0.283257 -0.281685 -0.209060 -0.205729 -0.184307 -0.062422 -0.027299 0.024997 0.075954 0.080048 0.088926 0.105634 0.112313 0.126897 0.130675 0.140413 0.153722 0.156416 0.161923 0.168763 0.169253 0.185431 0.188481 0.197206 0.219760 0.233830 0.244323 0.253409 0.255188 0.261492 0.285984 0.286762 0.308859 0.316138 0.332630 0.337122 0.355023 0.357690 0.358247 0.370624 0.380181 0.383882 0.387999 0.390206 0.411625 0.439901 0.455835 0.468628 0.476292 0.485059 0.489312 0.523165 0.559203 0.587110 0.604114 0.619985 0.627653 0.631224 0.669878 0.678104 0.694849 0.752223 0.854071 0.867224 0.876854 0.903117 0.915149 0.944281 0.969089 0.973986 0.994829 1.027636 1.058736 1.070471 1.072679 1.090364 1.112406 1.170315 1.240402 1.286968 1.293897 1.309552 1.369382 1.421271 1.532978 22.313832 22.426761 22.495774 22.581336 22.600021 22.623971 22.669943 22.688514 22.739398 31.452495 31.584945 22.044449 22.046689 15.954560 15.955067 15.956251 15.956255 15.955024 15.954613 15.955573 15.956249 15.955930 1.819632 1.907257 1.645624 1.587749 1.686884 1.536537 1.592095 1.465313 1.619490 1.626473 1.308712 1.487369 1.291859 1.272892 1.127088 1.315485 0.952037 1.220085 1.018504 1.332040 1.422789 1.383130 1.375400 1.330781 1.108512 1.921035 1.384741 1.370946 1.536093 1.624950 1.677062 1.140201 1.782008 1.131022 1.352460 1.061026 1.401828 1.182845 1.247028 1.807566 1.213017 1.052592 0.888247 1.127459 0.929264 1.030566 1.589893 1.724677 1.533942 1.694029 1.028784 1.422772 1.485365 1.287529 1.468636 1.276429 1.323516 1.400214 1.710014 2.284232 1.388516 2.043768 2.326884 2.119495 2.252271 1.426502 1.468399 2.216691 2.357947 2.525658 1.534293 2.392915 1.451778 2.005595 2.363756 3.077690 2.516892 2.663032 2.103341 2.253270 2.528164 2.347935 2.150841 2.042380 2.132659 2.812591 2.833067 2.919424 2.636978 2.886076 3.040354 2.968368 2.822626 2.933989 2.865253 2.529109 2.687414 2.527456 2.591368 2.734895 2.604952 2.612956 2.984800 2.886007 2.784473 3.043698 3.285902 4.202379 57.407138 57.410216 57.408808 57.398947 57.400174 57.398336 57.384379 57.394623 57.386399 80.073421 80.068049 4.556022401283D+02 PT366.900S 2018-02-20T16:00:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.188519 -0.103302 0.170263 -0.381486 -0.368163 0.422449 0.224125 -0.305189 -0.282399 -0.825187 -0.797465 0.257984 0.276048 0.255821 0.242972 0.235463 0.224304 0.235463 0.242404 0.222141 0.242272 0.00000 -9.92745 -9.92492 -9.91548 -9.91329 -9.90315 -9.88675 -0.94241 -0.82716 -0.76095 -0.71147 -0.67644 -0.65717 -0.61545 -0.57201 -0.55050 -0.51637 -0.47808 -0.44348 -0.42361 -0.41137 -0.40980 -0.39464 -0.37838 -0.36028 -0.35773 -0.34768 -0.34280 -0.32615 -0.32035 -0.28326 -0.28169 -0.20906 -0.20573 -0.18431 -0.06242 -0.02730 0.02500 0.07595 0.08005 0.08893 0.10563 0.11231 0.12690 0.13068 0.14041 0.15372 0.15642 0.16192 0.16876 0.16925 0.18543 0.18848 0.19721 0.21976 0.23383 0.24432 0.25341 0.25519 0.26149 0.28598 0.28676 0.30886 0.31614 0.33263 0.33712 0.35502 0.35769 0.35825 0.37062 0.38018 0.38388 0.38800 0.39021 0.41163 0.43990 0.45584 0.46863 0.47629 0.48506 0.48931 0.52317 0.55920 0.58711 0.60411 0.61998 0.62765 0.63122 0.66988 0.67810 0.69485 0.75222 0.85407 0.86722 0.87685 0.90312 0.91515 0.94428 0.96909 0.97399 0.99483 1.02764 1.05874 1.07047 1.07268 1.09036 1.11241 1.17031 1.24040 1.28697 1.29390 1.30955 1.36938 1.42127 1.53298 22.31383 22.42676 22.49577 22.58134 22.60002 22.62397 22.66994 22.68851 22.73940 31.45250 31.58495 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 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 -14.07371 -13.97449 -9.95827 -9.94917 -9.92823 -9.92745 -9.92492 -9.91548 -9.91329 -9.90315 -9.88675 -0.94241 -0.82716 -0.76095 -0.71147 -0.67644 -0.65717 -0.61545 -0.57201 -0.55050 -0.51637 -0.47808 -0.44348 -0.42361 -0.41137 -0.40980 -0.39464 -0.37838 -0.36028 -0.35773 -0.34768 -0.34280 -0.32615 -0.32035 -0.28326 -0.28169 -0.20906 -0.20573 -0.18431 -0.06242 -0.02730 0.02500 0.07595 0.08005 0.08893 0.10563 0.11231 0.12690 0.13068 0.14041 0.15372 0.15642 0.16192 0.16876 0.16925 0.18543 0.18848 0.19721 0.21976 0.23383 0.24432 0.25341 0.25519 0.26149 0.28598 0.28676 0.30886 0.31614 0.33263 0.33712 0.35502 0.35769 0.35825 0.37062 0.38018 0.38388 0.38800 0.39021 0.41163 0.43990 0.45584 0.46863 0.47629 0.48506 0.48931 0.52317 0.55920 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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 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 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 H 1S|2S|13 H 1S|2S|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 1.15926 0.83096 0.84304 0.67983 1.00777 1.00435 1.07015 0.08246 0.10835 0.39805 1.15980 0.83027 0.88574 0.78289 0.93571 1.07599 0.89943 -0.00021 0.23026 0.30445 1.17440 0.81408 0.77756 0.28835 0.91671 0.79591 0.85292 0.01576 -0.02490 0.21112 1.17431 0.81416 0.75325 0.49809 0.82896 0.94868 0.83408 0.10661 0.17828 0.23877 1.17427 0.81426 0.74982 0.46038 0.79120 0.94546 0.89070 0.05279 0.19122 0.27966 1.17437 0.81410 0.75298 0.39481 0.90211 0.90728 0.78032 -0.12859 -0.22364 0.21413 1.17443 0.81413 0.76681 0.36808 0.92319 0.84209 0.79022 -0.10069 -0.01866 0.22802 1.17435 0.81413 0.75306 0.53032 0.91208 0.95010 0.76437 -0.00872 0.18621 0.23286 1.17437 0.81414 0.75133 0.52977 0.93199 0.90812 0.77533 0.10810 0.03536 0.26010 1.17419 0.81433 0.72247 0.74302 0.87845 0.92402 0.92852 0.16479 0.23125 0.22888 1.17418 0.81433 0.72463 0.71552 0.87160 0.93319 0.93381 0.16371 0.22416 0.22965 0.51464 0.23243 0.51208 0.22293 0.51104 0.23524 0.51452 0.24648 0.50786 0.25763 0.51078 0.26735 0.50786 0.25764 0.50660 0.25201 0.51064 0.27061 0.50660 0.25213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.184212 -0.104321 0.178091 -0.375193 -0.349742 0.412136 0.212396 -0.308764 -0.288601 -0.809930 -0.784784 0.252929 0.264990 0.253720 0.238993 0.234506 0.221874 0.234502 0.241387 0.218752 0.241273 0.00000 -9.59113733e-01 -1.03831132e+00 -8.91097866e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4378 -2.6391 -0.0023 3.5928 -57.0779 -60.4819 -68.7142 -4.9540 -0.0057 -0.0044 5.0134 1.6095 -6.6229 -4.9540 -0.0057 -0.0044 -6.2141 -3.8872 -0.1059 -10.9889 -7.9977 -0.0470 2.6345 2.6633 -0.0118 -0.0041 -1944.2687 -432.0304 -86.5326 -22.1150 -0.1043 -23.7783 -0.0342 -0.1448 0.0101 -427.8560 -363.0704 -107.4399 -0.0003 0.0214 5.6436 0 -457.844057 3.137E-9 9.516E-5 3.7273484,1.196597,-4.9239454,-3.6831655,-0.0042322,-0.003249 C01 [X(C9H10N2)] -0.9591137 -1.0383113 -0.0008911 @ -0.000079673 -0.000013906 0.000065347 0.000059466 -0.000129736 -0.000145095 0.000077950 0.000315849 0.000029921 0.000232747 -0.000179341 0.000016962 0.000198003 -0.000127464 -0.000134606 -0.000121243 0.000326226 0.000006939 -0.000100501 -0.000051035 0.000150014 -0.000079087 -0.000035351 0.000009657 -0.000020938 -0.000168006 0.000002555 0.000078433 -0.000032298 -0.000006728 -0.000127512 -0.000038026 0.000026732 -0.000064939 0.000064923 -0.000004014 -0.000015244 0.000034569 -0.000013776 -0.000022503 0.000009121 -0.000000124 0.000022032 0.000006386 -0.000004411 -0.000028474 -0.000039251 -0.000029446 -0.000064516 0.000037009 -0.000000054 -0.000032008 -0.000040577 0.000029172 0.000028777 -0.000005821 -0.000024552 0.000048321 0.000068946 -0.000004142 0.000010908 -0.000002216 0.000029647 136.1097 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259807 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17724.inp" -scrdir="/scratch/" chk=000259807-Freq.chk nprocshared=4 mem=3GB #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 000259807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000326 0.000095 0.008365 0.002313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.541469e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.2353498508 130 304 130 39 39 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 21 21 21 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 0 136.1097 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301685 0.000000 1.437520 1.361866 0.000000 1.391367 3.614632 2.473619 0.000000 1.398175 2.312327 2.270929 2.544849 0.000000 2.410715 4.192349 2.849658 1.390745 3.763292 0.000000 2.245029 1.396753 2.198746 3.619610 1.408124 4.594589 0.000000 2.450106 2.536654 1.420975 2.841531 3.603658 2.474597 3.604196 0.000000 2.787430 3.750386 2.435070 2.441139 4.162535 1.443390 4.570624 1.395019 0.000000 3.805910 5.707414 4.365954 2.527447 5.068215 1.516429 6.039327 3.855697 2.568238 0.000000 3.712770 2.527296 3.634338 5.056492 2.610874 6.089684 1.501400 4.994606 6.046986 7.518351 0.000000 2.123000 4.423260 3.438094 1.093067 2.815979 2.187276 4.121947 3.933088 3.457843 2.787298 5.426834 0.000000 2.182574 3.375378 3.311752 2.907821 1.086259 4.270704 2.276494 4.576200 4.942836 5.375184 3.064131 2.752752 0.000000 3.434169 2.834677 2.160632 3.933870 4.431473 3.478843 4.129207 1.092622 2.184292 4.750868 5.359304 5.024883 5.465743 0.000000 3.882814 4.678064 3.430271 3.424851 5.257044 2.192351 5.609117 2.160931 1.095609 2.759469 7.064362 4.361887 6.032368 2.525762 0.000000 4.452290 6.209277 4.869475 3.260934 5.731820 2.174982 6.633653 4.202685 2.882080 1.106190 8.113483 3.557080 6.076608 4.984487 2.809818 0.000000 4.029921 6.166998 4.893450 2.641124 5.107702 2.181276 6.259042 4.654474 3.493508 1.103776 7.678395 2.439510 5.187627 5.634398 3.833076 1.785423 0.000000 4.452355 6.209404 4.869544 3.260978 5.732022 2.174969 6.633532 4.202741 2.882084 1.106188 8.113056 3.557178 6.076880 4.984556 2.809815 1.780146 1.785423 0.000000 4.301611 2.839967 4.037492 5.650516 3.326243 6.599107 2.154573 5.305043 6.435382 8.047873 1.104973 6.080841 3.822523 5.539208 7.405303 8.523103 8.264723 8.705663 0.000000 4.087256 3.442290 4.355670 5.309365 2.764695 6.495921 2.163509 5.766853 6.675063 7.832413 1.103212 5.461208 2.803188 6.260378 7.736593 8.468331 7.838794 8.468968 1.792388 0.000000 4.299947 2.844334 4.039128 5.647853 3.323464 6.597630 2.154841 5.307326 6.436012 8.045632 1.105032 6.076700 3.817673 5.543296 7.406426 8.704857 8.261296 8.520142 1.777127 1.792258 0.000000 C9H10N2 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 0 136.1097 AuxInfo=1/0/N:10,11,9,8,4,5,6,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;s1;s1;s4;s2s5;s3;s6s8;s6;s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2920526 0.6995286 0.5811662 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= 3741 NPrTT= 19176 LenC2= 3552 LenP2D= 12713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.16D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.646703055696 -457.661222921483 -0.014519865787 -457.786374480123 -0.125151558640 -457.801959597100 -0.015585116977 -457.841068276320 -0.039108679220 -457.843849542087 -0.002781265768 -457.844066619440 -0.000217077353 -457.844097079641 -0.000030460201 -457.844102662337 -0.000005582695 -457.844056810741 0.000045851596 -457.844056874293 -0.000000063552 -457.844056958803 -0.000000084510 -457.844057007802 -0.000000048999 -457.844057012415 -0.000000004613 -457.844057012678 -0.000000000263 -457.844057012705 -0.000000000027 -457.844057012724 -0.000000000019 -457.844057013 17 4.556022418218e+02 -2.192088667973e+03 7.144070192879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 4.46D+02 1.19D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 1.32D+02 1.72D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 6.22D-01 1.00D-01. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.71D-04 2.31D-03. 41 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.36D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.19D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 4.74D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.17D-15 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.632 6.129 107.969 0.006 0.007 53.899 342.623 14.349 233.662 0.034 0.022 82.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.800S 2018-02-20T16:03:22.000+01:00 -14.07371 -13.97449 -9.95827 -9.94917 -9.92823 -9.92745 -9.92492 -9.91548 -9.91329 -9.90315 -9.88675 -0.94241 -0.82716 -0.76095 -0.71147 -0.67644 -0.65717 -0.61545 -0.57201 -0.55050 -0.51637 -0.47808 -0.44348 -0.42361 -0.41137 -0.40980 -0.39464 -0.37838 -0.36028 -0.35773 -0.34768 -0.34280 -0.32615 -0.32035 -0.28326 -0.28169 -0.20906 -0.20573 -0.18431 -0.06242 -0.02730 0.02500 0.07595 0.08005 0.08893 0.10563 0.11231 0.12690 0.13068 0.14041 0.15372 0.15642 0.16192 0.16876 0.16925 0.18543 0.18848 0.19721 0.21976 0.23383 0.24432 0.25341 0.25519 0.26149 0.28598 0.28676 0.30886 0.31614 0.33263 0.33712 0.35502 0.35769 0.35825 0.37062 0.38018 0.38388 0.38800 0.39021 0.41163 0.43990 0.45584 0.46863 0.47629 0.48506 0.48931 0.52316 0.55920 0.58711 0.60411 0.61998 0.62765 0.63122 0.66988 0.67810 0.69485 0.75222 0.85407 0.86722 0.87685 0.90312 0.91515 0.94428 0.96909 0.97399 0.99483 1.02764 1.05874 1.07047 1.07268 1.09036 1.11241 1.17031 1.24040 1.28697 1.29390 1.30955 1.36938 1.42127 1.53298 22.31383 22.42676 22.49577 22.58134 22.60002 22.62397 22.66994 22.68851 22.73940 31.45249 31.58495 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 N N C C C C C C C C C H H H H H H H H H H -0.184213 -0.104320 0.178091 -0.375193 -0.349742 0.412135 0.212395 -0.308764 -0.288601 -0.809930 -0.784784 0.252929 0.264990 0.253720 0.238993 0.234506 0.221874 0.234502 0.241386 0.218752 0.241273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.184213 -0.104320 0.178091 -0.122264 -0.084752 0.412135 0.212395 -0.055044 -0.049608 -0.119049 -0.083373 0.00000 9.58983020e-01 -1.03843084e+00 8.91233951e-04 1.76632400e+02 6.12870749e+00 1.07969260e+02 5.74523480e-03 7.25698832e-03 5.38988541e+01 -7.7115 -0.0009 -0.0003 -0.0003 4.9450 10.3807 92.9474 106.0522 131.1048 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 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 92.8715 106.0414 131.0957 183.5027 219.9240 278.5593 321.6960 346.6481 434.1908 444.6862 471.1891 582.5580 586.4797 645.4034 670.3880 721.4125 747.1390 755.3685 808.1460 815.3979 843.9459 932.3739 959.0129 971.2899 989.9950 1011.9295 1046.0915 1049.0874 1129.1198 1144.7398 1174.5520 1251.7387 1262.1911 1309.6401 1333.0726 1367.9979 1399.8233 1402.3534 1416.8456 1458.5827 1467.3986 1469.2649 1476.5679 1517.8467 1531.0334 1547.8383 1645.5889 2976.7995 2987.6872 3055.5908 3070.3748 3084.1938 3095.5242 3140.9303 3165.4083 3184.5550 3240.6418 1.3094 1.6120 1.2109 3.8232 2.8818 3.2911 2.6933 4.1635 2.9549 5.1973 3.7488 4.7424 2.8555 2.8438 5.6597 1.5756 4.1563 5.3671 1.4680 4.3336 1.4065 2.8597 1.2983 4.9338 1.5708 1.5000 1.5125 1.4932 1.5509 3.8823 1.3710 2.0499 2.9245 2.3134 3.3797 2.3445 1.4926 1.2334 3.6260 1.0450 1.0451 1.2289 1.1548 3.9401 4.5196 4.8136 6.6696 1.0369 1.0367 1.0980 1.0978 1.0989 1.0995 1.0900 1.0935 1.0958 1.0993 0.0067 0.0107 0.0123 0.0759 0.0821 0.1505 0.1642 0.2948 0.3282 0.6055 0.4904 0.9483 0.5787 0.6979 1.4986 0.4831 1.3670 1.8043 0.5649 1.6976 0.5902 1.4647 0.7035 2.7424 0.9071 0.9050 0.9752 0.9683 1.1649 2.9975 1.1143 1.8924 2.7450 2.3378 3.5387 2.5850 1.7232 1.4292 4.2886 1.3099 1.3259 1.5631 1.4834 5.3482 6.2420 6.7948 10.6413 5.4134 5.4522 6.0403 6.0976 6.1587 6.2075 6.3358 6.4555 6.5474 6.8017 1.3770 0.4874 0.0006 3.8255 2.4067 0.2855 0.9776 10.3249 8.4469 1.6225 2.9816 0.2412 3.0223 9.7203 1.7701 29.6909 4.3042 0.7193 63.6838 0.9956 8.7879 0.1517 0.8357 3.4728 4.5278 2.9720 8.9862 10.6239 15.6027 24.2941 9.4361 28.1980 13.2454 4.7538 51.8803 4.8330 5.0592 2.5786 42.8907 13.5396 13.4575 17.4346 13.9899 13.8746 47.8376 8.3083 0.0076 43.3141 33.2839 20.6980 16.9692 19.7950 21.2649 8.5920 5.5345 4.2032 0.2185 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 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