Gaussian 09 GINC-KIMIK2028 CBGUSER 000111091 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9763.inp" -scrdir="/scratch/" chk=000111091.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 3 4 5 8 3 6 7 9 10 11 5 12 13 14 15 7 16 17 18 19 1.5149 1.522 1.5215 1.0975 1.5149 1.522 1.5215 1.0975 1.1105 1.1087 1.5161 1.0867 1.0868 1.087 1.0866 1.5161 1.0868 1.0867 1.0866 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 5 3 3 3 6 7 1 1 1 2 2 10 1 1 5 5 12 1 1 4 4 14 2 2 7 7 16 2 2 6 6 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 4 5 8 8 8 6 7 9 9 9 2 10 11 10 11 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 119.6282 120.2826 112.6806 117.553 117.4179 119.6276 120.2829 112.6807 117.5532 117.4177 111.2115 109.3325 110.7209 109.3324 110.7208 105.3416 119.4663 119.844 119.619 119.4299 110.4321 119.5813 119.4853 119.4993 119.6722 110.4928 119.844 119.4664 119.4299 119.6189 110.4321 119.4851 119.5817 119.6721 119.4992 110.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 8 8 8 3 3 8 8 3 3 8 8 6 6 6 7 7 7 9 9 9 3 3 9 9 3 3 9 9 12 12 13 13 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 2 10 11 2 10 11 2 10 11 12 13 12 13 14 15 14 15 1 10 11 1 10 11 1 10 11 16 17 16 17 18 19 18 19 14 15 14 15 18 19 18 19 160.1426 -79.0279 36.5977 89.9553 -149.2152 -33.5895 -55.3269 65.5026 -178.8717 140.8617 -0.9906 -1.9895 -143.8418 -0.291 -141.8662 143.4107 1.8355 -160.1678 79.0027 -36.6229 -89.9806 149.1899 33.5643 55.3019 -65.5276 178.8468 0.9912 -140.8613 143.8421 1.9896 141.867 0.2915 -1.8351 -143.4106 -141.7613 -0.0149 -0.3355 141.4108 -141.4109 0.3351 0.0146 141.7606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2165 LenP2D= 8094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.41D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.00569 0.01738 0.01781 0.02142 0.02238 0.02799 0.02914 0.02914 0.02932 0.02957 0.03393 0.03670 0.03788 0.03819 0.05043 0.07170 0.08520 0.09811 0.09992 0.10424 0.10424 0.10957 0.12317 0.15001 0.15207 0.16000 0.16342 0.17328 0.17520 0.22411 0.25730 0.25859 0.26867 0.26986 0.29207 0.30390 0.30861 0.32145 0.32624 0.32844 0.33959 0.33996 0.35163 0.35171 0.35190 0.35199 0.35203 0.35207 0.35253 0.35972 RFO step: Lambda=-1.79395648D-06. 1 2 3 0.00162944 0.00000241 0.00000000 0.00000122 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.88835 2.90177 2.90264 2.07495 2.88835 2.90177 2.90265 2.07495 2.09803 2.09695 2.91157 2.06800 2.07034 2.06931 2.06791 2.91158 2.07034 2.06800 2.06791 2.06931 2.10353 2.10796 1.98700 2.01982 2.01775 2.10352 2.10796 1.98700 2.01982 2.01775 1.97488 1.90374 1.90993 1.90374 1.90993 1.85795 2.07282 2.05460 2.06235 2.05568 1.99173 2.05443 2.07216 2.05610 2.06336 1.99158 2.05460 2.07283 2.05568 2.06235 1.99173 2.07216 2.05444 2.06336 2.05609 1.99158 2.77663 -1.38423 0.64191 1.53163 -2.62923 -0.60309 -0.98894 1.13338 -3.12366 2.47816 -0.04538 -0.02841 -2.55196 0.03782 -2.48402 2.54815 0.02631 -2.77679 1.38407 -0.64207 -1.53179 2.62907 0.60293 0.98878 -1.13354 3.12350 0.04539 -2.47816 2.55196 0.02842 2.48403 -0.03782 -0.02630 -2.54815 -2.50864 0.00143 -0.00058 2.50949 -2.50949 0.00058 -0.00144 2.50863 -0.00032 -0.00013 -0.00011 -0.00001 -0.00032 -0.00013 -0.00011 -0.00001 0.00012 -0.00003 -0.00017 -0.00019 -0.00018 -0.00017 -0.00017 -0.00017 -0.00018 -0.00019 -0.00017 -0.00017 0.00004 0.00008 -0.00002 -0.00003 -0.00005 0.00004 0.00008 -0.00002 -0.00003 -0.00005 -0.00029 0.00011 0.00010 0.00011 0.00010 -0.00013 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00009 -0.00007 -0.00007 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00007 0.00009 0.00005 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00005 0.00002 0.00004 0.00001 -0.00013 0.00010 0.00006 0.00000 -0.00013 0.00010 0.00006 0.00000 -0.00005 0.00000 0.00023 -0.00011 -0.00011 -0.00011 -0.00012 0.00023 -0.00011 -0.00011 -0.00012 -0.00011 0.00009 0.00004 0.00021 -0.00028 -0.00022 0.00009 0.00003 0.00021 -0.00028 -0.00022 0.00004 -0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00012 -0.00019 -0.00014 -0.00032 0.00049 -0.00016 -0.00022 -0.00036 -0.00006 0.00049 -0.00019 -0.00012 -0.00032 -0.00014 0.00049 -0.00022 -0.00016 -0.00006 -0.00036 0.00049 -0.00009 -0.00016 -0.00011 -0.00022 -0.00028 -0.00024 -0.00017 -0.00024 -0.00019 0.00011 -0.00036 0.00002 -0.00044 0.00049 0.00013 0.00059 0.00023 0.00010 0.00017 0.00012 0.00022 0.00029 0.00024 0.00018 0.00025 0.00020 0.00036 -0.00011 0.00044 -0.00002 -0.00013 -0.00049 -0.00023 -0.00059 -0.00014 0.00015 0.00006 0.00036 -0.00036 -0.00006 -0.00015 0.00014 -0.00087 -0.00043 -0.00042 -0.00003 -0.00087 -0.00043 -0.00042 -0.00003 0.00039 -0.00012 -0.00049 -0.00046 -0.00045 -0.00042 -0.00042 -0.00049 -0.00045 -0.00046 -0.00042 -0.00042 0.00018 0.00108 -0.00012 -0.00024 -0.00084 0.00019 0.00108 -0.00012 -0.00024 -0.00084 -0.00095 0.00072 0.00047 0.00071 0.00047 -0.00147 -0.00040 0.00037 0.00122 -0.00086 -0.00020 -0.00030 0.00076 -0.00011 -0.00002 -0.00021 0.00037 -0.00040 -0.00086 0.00122 -0.00020 0.00076 -0.00030 -0.00002 -0.00011 -0.00021 -0.00150 -0.00071 -0.00180 -0.00200 -0.00121 -0.00230 -0.00187 -0.00108 -0.00217 -0.00291 -0.00244 -0.00257 -0.00210 -0.00021 -0.00056 -0.00009 -0.00044 0.00154 0.00075 0.00184 0.00204 0.00125 0.00234 0.00191 0.00112 0.00221 0.00243 0.00291 0.00210 0.00257 0.00056 0.00021 0.00044 0.00009 -0.00132 -0.00195 -0.00114 -0.00177 0.00177 0.00114 0.00195 0.00132 -0.00100 -0.00033 -0.00036 -0.00003 -0.00100 -0.00033 -0.00036 -0.00003 0.00034 -0.00012 -0.00026 -0.00057 -0.00056 -0.00053 -0.00054 -0.00026 -0.00056 -0.00057 -0.00054 -0.00053 0.00027 0.00111 0.00009 -0.00052 -0.00106 0.00027 0.00111 0.00009 -0.00052 -0.00106 -0.00091 0.00067 0.00047 0.00067 0.00047 -0.00140 -0.00052 0.00017 0.00108 -0.00119 0.00028 -0.00046 0.00054 -0.00047 -0.00008 0.00028 0.00017 -0.00052 -0.00118 0.00108 0.00028 0.00054 -0.00046 -0.00008 -0.00047 0.00028 -0.00159 -0.00087 -0.00191 -0.00221 -0.00149 -0.00253 -0.00204 -0.00132 -0.00236 -0.00280 -0.00279 -0.00255 -0.00254 0.00028 -0.00042 0.00050 -0.00021 0.00163 0.00091 0.00195 0.00226 0.00154 0.00258 0.00208 0.00136 0.00240 0.00279 0.00280 0.00254 0.00255 0.00042 -0.00028 0.00020 -0.00050 -0.00146 -0.00180 -0.00108 -0.00141 0.00141 0.00108 0.00180 0.00147 2.88735 2.90144 2.90228 2.07492 2.88735 2.90144 2.90229 2.07492 2.09837 2.09683 2.91131 2.06744 2.06977 2.06878 2.06737 2.91131 2.06977 2.06744 2.06737 2.06878 2.10380 2.10907 1.98708 2.01929 2.01669 2.10380 2.10907 1.98708 2.01930 2.01669 1.97397 1.90441 1.91040 1.90441 1.91040 1.85655 2.07230 2.05478 2.06343 2.05450 1.99202 2.05397 2.07270 2.05563 2.06327 1.99187 2.05478 2.07230 2.05449 2.06343 1.99202 2.07270 2.05398 2.06327 2.05563 1.99187 2.77504 -1.38510 0.64000 1.52942 -2.63072 -0.60562 -0.99098 1.13207 -3.12602 2.47536 -0.04817 -0.03097 -2.55450 0.03810 -2.48444 2.54865 0.02611 -2.77515 1.38498 -0.64011 -1.52953 2.63061 0.60551 0.99087 -1.13218 3.12591 0.04818 -2.47536 2.55451 0.03097 2.48445 -0.03810 -0.02610 -2.54865 -2.51010 -0.00036 -0.00166 2.50808 -2.50808 0.00166 0.00036 2.51010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000092 0.008243 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.636982e-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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 3 4 5 8 3 6 7 9 10 11 5 12 13 14 15 7 16 17 18 19 1.5285 1.5356 1.536 1.098 1.5285 1.5355 1.536 1.098 1.1102 1.1097 1.5407 1.0943 1.0956 1.095 1.0943 1.5407 1.0956 1.0943 1.0943 1.095 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 3 3 4 5 3 3 3 6 7 1 1 1 2 2 10 1 1 5 5 12 1 1 4 4 14 2 2 7 7 16 2 2 6 6 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 4 5 8 8 8 6 7 9 9 9 2 10 11 10 11 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 120.5232 120.777 113.8465 115.7269 115.6088 120.523 120.7772 113.8465 115.7272 115.6086 113.1524 109.0764 109.4308 109.0765 109.4308 106.4527 118.764 117.7201 118.1639 117.7819 114.1179 117.7103 118.7259 117.8057 118.2216 114.1094 117.7201 118.7641 117.7817 118.1638 114.1179 118.7259 117.7105 118.2216 117.8056 114.1094 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 4 4 5 5 5 8 8 8 3 3 8 8 3 3 8 8 6 6 6 7 7 7 9 9 9 3 3 9 9 3 3 9 9 12 12 13 13 16 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 2 10 11 2 10 11 2 10 11 12 13 12 13 14 15 14 15 1 10 11 1 10 11 1 10 11 16 17 16 17 18 19 18 19 14 15 14 15 18 19 18 159.0891 -79.3106 36.7787 87.756 -150.6437 -34.5544 -56.6623 64.938 -178.9727 141.9882 -2.6002 -1.6279 -146.2163 2.167 -142.3238 145.9984 1.5075 -159.0982 79.3015 -36.7879 -87.7651 150.6346 34.5453 56.6532 -64.9471 178.9635 2.6007 -141.9879 146.2167 1.6281 142.3242 -2.1669 -1.5071 -145.9982 -143.7345 0.0821 -0.0334 143.7833 -143.7833 0.0332 -0.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.500128 0.000000 1.514916 1.514917 0.000000 1.522013 3.896987 2.625119 0.000000 1.521498 3.424672 2.633351 1.516082 0.000000 3.897053 1.522012 2.625112 5.147833 4.656484 0.000000 3.424915 1.521498 2.633355 4.656457 3.765509 1.516083 0.000000 1.097508 2.752107 2.186709 2.250870 2.248853 4.263934 3.827822 0.000000 2.751923 1.097508 2.186711 4.263785 3.827229 2.250872 2.248851 2.547495 0.000000 2.154553 2.154552 1.110518 3.043663 3.494487 3.043455 3.494400 2.561245 2.561410 0.000000 2.170861 2.170860 1.108674 2.774234 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-0.07796 -0.03976 -0.06404 -0.09150 -0.08424 0.05489 0.10966 -0.13665 -0.10096 -0.06361 0.02272 -0.00934 0.01802 -0.06659 -0.01294 0.03876 0.02272 0.02692 0.02726 -0.00980 0.02492 -0.02670 0.01452 0.06158 0.08184 -0.01046 -0.00721 -0.06106 0.03786 0.05079 0.07220 0.01175 0.08223 0.00219 -0.03921 -0.00072 -0.04613 -0.01945 -0.06158 0.02425 0.04150 0.08415 0.00265 -0.04856 0.01292 0.01654 0.04849 0.02772 0.06096 0.05795 0.06518 -0.00289 0.05392 0.03489 -0.16536 0.09730 -0.08049 0.10270 0.27555 -0.03890 0.02612 -0.29858 0.54705 -0.13318 -0.01937 0.48815 0.73020 -0.20600 0.20566 -0.14012 0.62008 -0.32942 0.67454 0.09535 0.01997 0.01914 -0.00644 -0.00198 -0.00461 -0.00122 0.00150 0.00064 0.00053 0.00052 0.00135 0.00183 0.00019 0.00041 0.00471 0.00328 -0.01439 -0.03858 0.04617 0.01535 -0.03277 -0.02404 -0.02167 -0.05249 -0.04050 0.03400 0.07188 -0.08340 -0.09931 -0.04372 0.01895 0.00137 0.01325 -0.04514 -0.34229 0.12480 0.20306 0.30799 0.29436 -0.66634 0.11692 -0.15798 -0.19189 0.38210 0.62912 0.06375 -0.15660 -0.37395 0.42484 1.33793 1.15077 0.00150 1.09146 -0.52614 -0.06660 0.51499 -0.49682 -0.62100 -0.95948 0.60349 0.20228 0.94369 0.70191 0.59162 -0.14765 -0.65920 -0.13650 0.59781 0.39420 0.20344 -0.10979 -0.43568 0.57327 -1.08370 -0.85738 1.30092 0.25444 -0.48705 -0.85147 0.34098 0.12922 0.90290 -0.72646 0.31582 0.02088 -1.16863 -1.40688 -0.05536 -0.85772 0.81831 -1.50502 0.20618 -1.91755 0.13912 -0.07587 -0.03021 0.03300 0.03352 0.02499 0.05518 -0.00812 1 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.17425 0.81430 0.73650 0.48681 0.85866 0.88139 0.90632 0.00986 0.06744 0.15851 1.17425 0.81430 0.73650 0.48681 0.85865 0.88139 0.90632 0.00983 0.06744 0.15852 1.17429 0.81419 0.73098 0.63101 0.86403 0.90941 0.89639 0.06132 0.17865 0.17905 1.17418 0.81443 0.73131 0.58566 0.88874 0.88281 0.92694 0.15609 0.14413 0.22438 1.17420 0.81444 0.73443 0.56921 0.91226 0.85072 0.93145 0.17651 0.09438 0.23292 1.17418 0.81443 0.73131 0.58566 0.88873 0.88280 0.92696 0.15606 0.14412 0.22440 1.17420 0.81444 0.73443 0.56921 0.91225 0.85073 0.93145 0.17651 0.09440 0.23292 0.51792 0.25012 0.51792 0.25013 0.51248 0.28206 0.51331 0.30227 0.51744 0.24727 0.51684 0.26116 0.51654 0.26577 0.51738 0.25163 0.51684 0.26115 0.51744 0.24728 0.51738 0.25162 0.51654 0.26578 0.0000 0.0917 0.1592 0.1837 -45.6647 -44.9265 -42.1741 0.0002 0.0001 -0.3036 -1.4096 -0.6714 2.0810 0.0002 0.0001 -0.3036 -0.0013 -4.4681 2.6098 -0.0025 3.3786 8.1519 -0.0002 0.6743 0.3272 0.0007 -1019.5701 -209.9709 -108.5040 -0.0034 -0.0059 -0.0059 -0.7283 -0.0041 0.3759 -208.2419 -183.7877 -52.7712 -11.7647 0.0019 -0.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.551348 0.000000 1.528450 1.528451 0.000000 1.535551 3.957486 2.660473 0.000000 1.536013 3.474303 2.664233 1.540739 0.000000 3.957510 1.535550 2.660469 5.214450 4.714109 0.000000 3.474392 1.536014 2.664238 4.714099 3.806519 1.540739 0.000000 1.098015 2.838004 2.213324 2.242171 2.241188 4.361700 3.904022 0.000000 2.837937 1.098015 2.213324 4.361644 3.903805 2.242173 2.241186 2.684243 0.000000 2.162863 2.162865 1.110228 3.077503 3.524785 3.077431 3.524759 2.582641 2.582702 0.000000 2.167015 2.167016 1.109659 2.792188 2.786299 2.792232 2.786260 3.112534 3.112533 1.778145 0.000000 2.274365 4.812918 3.563820 1.094340 2.272248 6.161863 5.657375 2.539107 5.037414 3.809849 3.836733 0.000000 2.263463 4.286658 2.843139 1.095575 2.268862 5.318391 4.991916 3.142159 4.880126 3.128393 2.600131 1.837844 0.000000 2.263333 3.521271 2.848448 2.268699 1.095030 4.474379 3.472169 3.140242 4.185236 3.833251 2.589364 3.157659 2.562197 0.000000 2.274316 4.141855 3.567740 2.272868 1.094293 5.445779 4.367568 2.536854 4.363652 4.409382 3.829075 2.574734 3.158532 1.837258 0.000000 4.286694 2.263462 2.843133 5.318416 4.992016 1.095575 2.268860 4.880157 3.142161 3.128273 2.600206 6.325044 5.194245 4.623955 5.862812 0.000000 4.812915 2.274366 3.563818 6.161853 5.657336 1.094340 2.272248 5.037434 2.539112 3.809792 3.836785 7.051734 6.325032 5.484893 6.304641 1.837844 0.000000 4.141935 2.274316 3.567745 5.445752 4.367499 2.272869 1.094293 4.363905 2.536852 4.409379 3.829027 6.304682 5.862691 4.095210 4.696646 3.158531 2.574734 0.000000 3.521421 2.263335 2.848457 4.474395 3.472297 2.268699 1.095030 4.185516 3.140242 3.833211 2.589295 5.484961 4.623825 2.852294 4.095452 2.562194 3.157658 1.837258 0.000000 6.7310168 1.3771611 1.2590936 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2165 LenP2D= 8062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.53D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.290955351366 -273.349140864726 -0.058185513360 -273.472494526445 -0.123353661719 -273.472413429432 0.000081097012 -273.473166000400 -0.000752570968 -273.473193317207 -0.000027316806 -273.473194351631 -0.000001034424 -273.473364407949 -0.000170056318 -273.473364504236 -0.000000096287 -273.473364502728 0.000000001509 -273.473364513418 -0.000000010690 -273.473364513524 -0.000000000106 -273.473364513535 -0.000000000011 -273.473364513535 0.000000000000 -273.473364514 14 2.721983950036e+02 -1.225388934529e+03 3.838263278141e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10949941. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22370514e-05 3.60818145e-02 6.26247351e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002624911 0.005308680 -0.000645475 0.002624213 0.005308324 -0.000644401 -0.000000511 0.005557130 -0.001798911 0.011869730 0.007486504 -0.000166758 -0.000439144 -0.013870168 0.001839007 -0.011869533 0.007486103 -0.000163035 0.000438629 -0.013870677 0.001835991 0.002837282 -0.001325299 0.000179382 -0.002837289 -0.001324785 0.000179157 0.000001121 0.000447881 0.000948197 -0.000000086 -0.002103178 0.000234396 0.004106798 -0.001608659 0.005873424 -0.004919092 0.001503709 -0.006432124 -0.004321645 0.001552622 -0.006228940 0.004203380 -0.000997339 0.005889085 0.004918276 0.001505629 -0.006432146 -0.004105453 -0.001610962 0.005873367 -0.004202982 -0.000999959 0.005889684 0.004321217 0.001554445 -0.006229900 0.013870677 0.004931493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -273.476427113059 -273.476447595752 -0.000020482694 -273.476447195920 0.000000399833 -273.476448363033 -0.000001167113 -273.476448368780 -0.000000005748 -273.476448370609 -0.000000001829 -273.476448370616 -0.000000000006 -273.476448370622 -0.000000000007 -273.476448371 8 2.719426374707e+02 -1.219556412674e+03 3.810730550420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10949327. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -9.899525 -9.899512 -9.892369 -9.890424 -9.890417 -9.889978 -9.889974 -0.778304 -0.763046 -0.643433 -0.530590 -0.526730 -0.512741 -0.496794 -0.432336 -0.431858 -0.396313 -0.395943 -0.351687 -0.313735 -0.311762 -0.306759 -0.304219 -0.254289 -0.245439 -0.231531 -0.230583 0.079132 0.093786 0.094949 0.099692 0.109003 0.111368 0.114136 0.129024 0.131245 0.140811 0.157643 0.176954 0.204448 0.223084 0.226776 0.238482 0.240607 0.265441 0.270271 0.278036 0.288349 0.291141 0.297907 0.302475 0.310768 0.324555 0.348871 0.360386 0.370852 0.391278 0.408937 0.410367 0.424788 0.436055 0.443922 0.470062 0.475708 0.499979 0.535901 0.565865 0.725906 0.747216 0.875798 0.877310 0.909258 0.948126 0.970364 1.007800 1.011676 1.076532 1.083303 1.113383 1.159598 1.181214 1.210721 1.222340 1.236667 1.245654 1.281471 1.451125 22.408742 22.496548 22.585909 22.622417 22.636800 22.648569 22.679843 15.957826 15.959372 15.958022 15.957800 15.958627 15.957708 15.958243 1.421280 1.460706 1.437223 1.307508 1.343929 1.423043 1.140342 1.021531 0.915361 1.041394 1.172154 1.022044 1.035152 1.070957 1.173130 1.141262 1.220475 1.286553 1.274528 1.355149 1.065506 1.105886 0.992106 1.184404 0.996450 1.058447 1.443215 1.249735 1.065440 1.151493 1.208077 1.065825 1.127529 1.002962 0.991376 1.001573 1.092937 1.466269 1.033560 1.663927 1.024581 1.664004 1.039917 1.180053 1.072394 1.588550 1.641271 1.232904 1.394578 2.277955 1.504239 1.864796 2.707367 2.640146 2.686012 2.027940 2.306647 2.386477 1.950495 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.17428 0.81430 0.73534 0.50057 0.85256 0.87525 0.90349 0.01488 0.07021 0.16224 1.17428 0.81430 0.73535 0.50057 0.85256 0.87525 0.90349 0.01487 0.07021 0.16224 1.17431 0.81420 0.73071 0.63756 0.85657 0.90865 0.89447 0.06046 0.17539 0.17486 1.17423 0.81443 0.73074 0.59834 0.88095 0.87416 0.92021 0.15462 0.14799 0.22511 1.17425 0.81444 0.73347 0.58252 0.90674 0.83992 0.92558 0.17976 0.09223 0.23788 1.17423 0.81443 0.73074 0.59833 0.88095 0.87416 0.92022 0.15461 0.14799 0.22512 1.17425 0.81444 0.73347 0.58252 0.90673 0.83993 0.92558 0.17976 0.09224 0.23788 0.51785 0.25105 0.51785 0.25105 0.51197 0.28287 0.51280 0.30973 0.51410 0.25043 0.51329 0.26682 0.51342 0.27033 0.51413 0.25559 0.51329 0.26682 0.51410 0.25043 0.51413 0.25559 0.51342 0.27033 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.103123 -0.103113 -0.427189 -0.520787 -0.486795 -0.520782 -0.486803 0.231102 0.231102 0.205159 0.177473 0.235471 0.219885 0.216245 0.230278 0.219886 0.235471 0.230279 0.216243 0.00000 4.18091279e-06 4.73703010e-02 8.01565233e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1204 0.2037 0.2367 -45.7249 -45.3779 -42.1650 0.0001 0.0001 -0.3783 -1.3023 -0.9553 2.2576 0.0001 0.0001 -0.3783 -0.0020 -3.8467 2.5698 -0.0015 2.7605 10.3286 -0.0008 0.5843 0.6675 0.0004 -1045.9537 -214.3819 -109.4698 -0.0045 0.0027 -0.0059 -1.0159 0.0022 0.0648 -215.2900 -188.0473 -53.4534 -12.5061 0.0017 -0.0016 0 -273.4764484 7.162E-9 1.4E-4 -0.968254,-0.7102376,1.6784916,0.0000933,0.0000766,-0.281287 C01 [X(C7H12)] 0.0000042 0.0473703 0.0801565 @ -0.000289434 -0.000065719 -0.000371173 0.000289534 -0.000065223 -0.000371074 0.000000090 -0.000209260 0.000390691 0.000014082 -0.000094143 0.000107046 0.000039980 0.000071043 0.000142167 -0.000014080 -0.000094560 0.000106826 -0.000039845 0.000070916 0.000142347 0.000047261 -0.000037258 -0.000005634 -0.000047528 -0.000036873 -0.000005665 0.000000119 0.000132528 -0.000139432 -0.000000174 0.000162904 -0.000006706 -0.000175859 0.000084116 -0.000109152 0.000013937 -0.000158173 0.000123374 0.000062395 0.000083271 0.000141422 -0.000052390 0.000073504 -0.000150403 -0.000013989 -0.000158091 0.000123381 0.000175840 0.000084151 -0.000109103 0.000052429 0.000073516 -0.000150420 -0.000062370 0.000083352 0.000141507 84.0749 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000111091 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21152.inp" -scrdir="/scratch/" chk=000111091-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 000111091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000392 0.000138 0.010049 0.002659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.392927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 293.0642611240 94 216 94 27 27 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.551348 0.000000 1.528451 1.528451 0.000000 1.535551 3.957486 2.660473 0.000000 1.536013 3.474304 2.664233 1.540739 0.000000 3.957510 1.535550 2.660469 5.214450 4.714109 0.000000 3.474392 1.536014 2.664237 4.714099 3.806519 1.540739 0.000000 1.098015 2.838004 2.213324 2.242171 2.241188 4.361700 3.904022 0.000000 2.837937 1.098015 2.213323 4.361644 3.903805 2.242173 2.241187 2.684243 0.000000 2.162863 2.162866 1.110229 3.077503 3.524785 3.077432 3.524760 2.582641 2.582702 0.000000 2.167015 2.167016 1.109659 2.792188 2.786300 2.792232 2.786261 3.112535 3.112534 1.778145 0.000000 2.274366 4.812919 3.563821 1.094341 2.272248 6.161863 5.657375 2.539107 5.037414 3.809849 3.836734 0.000000 2.263463 4.286657 2.843139 1.095575 2.268861 5.318392 4.991916 3.142158 4.880126 3.128393 2.600131 1.837844 0.000000 2.263333 3.521271 2.848448 2.268700 1.095031 4.474380 3.472170 3.140243 4.185237 3.833252 2.589364 3.157660 2.562198 0.000000 2.274315 4.141855 3.567740 2.272869 1.094292 5.445779 4.367568 2.536855 4.363653 4.409382 3.829075 2.574735 3.158532 1.837258 0.000000 4.286694 2.263461 2.843132 5.318415 4.992016 1.095575 2.268860 4.880157 3.142160 3.128273 2.600206 6.325044 5.194245 4.623955 5.862811 0.000000 4.812915 2.274365 3.563817 6.161853 5.657335 1.094340 2.272248 5.037434 2.539111 3.809792 3.836786 7.051734 6.325032 5.484894 6.304640 1.837845 0.000000 4.141935 2.274316 3.567745 5.445752 4.367499 2.272869 1.094293 4.363905 2.536852 4.409380 3.829027 6.304682 5.862691 4.095210 4.696646 3.158531 2.574733 0.000000 3.521420 2.263335 2.848456 4.474395 3.472297 2.268699 1.095030 4.185516 3.140242 3.833211 2.589295 5.484961 4.623825 2.852294 4.095451 2.562194 3.157658 1.837258 0.000000 C7H12 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 84.0749 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3,4)(6,7)/rA:19CCCCCCCHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 6.7310168 1.3771611 1.2590936 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= 2211 NPrTT= 10914 LenC2= 2165 LenP2D= 8062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.53D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.304867678547 -273.360527913775 -0.055660235228 -273.475617942535 -0.115090028761 -273.475496782723 0.000121159813 -273.476219973034 -0.000723190311 -273.476244086238 -0.000024113204 -273.476245031924 -0.000000945685 -273.476444771793 -0.000199739869 -273.476444863150 -0.000000091357 -273.476444861898 0.000000001252 -273.476444872505 -0.000000010607 -273.476444872622 -0.000000000117 -273.476444872629 -0.000000000008 -273.476444872629 0.000000000000 -273.476444873 14 2.719426494272e+02 -1.219556406201e+03 3.810730507771e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10949487. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10947821. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.02D-15 1.67D-09 XBig12= 6.56D+01 3.14D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 3.40D+00 4.87D-01. 57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 5.48D-03 1.25D-02. 57 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 4.47D-07 1.18D-04. 19 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 4.46D-11 9.56D-07. 3 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 1.33D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 250 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.205 0.000 68.516 0.000 0.320 60.837 113.511 0.000 112.549 0.000 -1.507 102.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.200S Wed Oct 4 10:21:22 2017 -9.89952 -9.89951 -9.89237 -9.89042 -9.89042 -9.88998 -9.88997 -0.77830 -0.76305 -0.64343 -0.53059 -0.52673 -0.51274 -0.49679 -0.43234 -0.43186 -0.39631 -0.39594 -0.35169 -0.31373 -0.31176 -0.30676 -0.30422 -0.25429 -0.24544 -0.23153 -0.23058 0.07913 0.09378 0.09495 0.09969 0.10900 0.11137 0.11414 0.12902 0.13124 0.14081 0.15764 0.17695 0.20445 0.22308 0.22678 0.23848 0.24061 0.26544 0.27027 0.27804 0.28835 0.29114 0.29791 0.30248 0.31077 0.32455 0.34887 0.36039 0.37085 0.39128 0.40894 0.41037 0.42479 0.43606 0.44392 0.47006 0.47571 0.49998 0.53590 0.56587 0.72591 0.74722 0.87580 0.87731 0.90926 0.94813 0.97036 1.00780 1.01168 1.07653 1.08330 1.11338 1.15960 1.18121 1.21072 1.22234 1.23667 1.24565 1.28147 1.45113 22.40874 22.49655 22.58591 22.62242 22.63680 22.64857 22.67984 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.103118 -0.103109 -0.427191 -0.520788 -0.486788 -0.520783 -0.486796 0.231102 0.231102 0.205158 0.177471 0.235470 0.219884 0.216241 0.230276 0.219884 0.235470 0.230277 0.216239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.127984 0.127993 -0.044562 -0.065434 -0.040272 -0.065429 -0.040280 0.00000 -4.33468385e-06 -4.68637549e-02 8.04513063e-02 8.32054833e+01 -1.08855178e-04 6.85164762e+01 1.36238780e-04 3.19617401e-01 6.08372306e+01 -0.0007 -0.0006 0.0004 12.4173 13.6748 17.5955 64.2548 88.8715 156.6951 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 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 64.2508 88.8595 156.6832 296.2124 337.4204 365.8532 439.9162 749.1598 766.7995 774.2091 800.4559 810.0409 823.5425 869.7623 871.6433 925.5245 966.5754 1002.5064 1022.6485 1035.1436 1054.8706 1061.0512 1064.5215 1099.1482 1104.8792 1160.0514 1164.8632 1187.1950 1205.3978 1217.3247 1243.7498 1288.3528 1364.6582 1393.2019 1440.1153 1440.4854 1461.2034 1467.3650 1474.8366 2958.5667 3012.4786 3083.9354 3084.5305 3089.4997 3092.7485 3097.9664 3101.8287 3180.4394 3181.1389 3199.9287 3201.2395 2.2619 3.0978 2.4215 2.5645 2.5312 2.3281 2.0133 1.5326 1.1864 1.1890 1.9862 1.3543 1.7493 1.3661 3.3858 3.2053 1.6322 2.6947 1.1900 1.2467 1.2988 1.2717 1.6674 1.1515 1.1777 1.4107 1.4069 2.1380 1.5293 1.7483 1.3647 1.2953 1.6775 1.8827 1.0860 1.0890 1.1386 1.3469 1.2692 1.0600 1.0997 1.0518 1.0517 1.0736 1.0664 1.0777 1.0856 1.1166 1.1167 1.1146 1.1143 0.0055 0.0144 0.0350 0.1326 0.1698 0.1836 0.2296 0.5068 0.4110 0.4199 0.7498 0.5236 0.6990 0.6089 1.5156 1.6177 0.8984 1.5956 0.7333 0.7871 0.8515 0.8435 1.1133 0.8196 0.8470 1.1185 1.1247 1.7755 1.3092 1.5265 1.2438 1.2667 1.8406 2.1531 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