Gaussian 09 GINC-KIMIK2065 CBGUSER 000137995 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 72.0642 0 1 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6692.inp" -scrdir="/scratch/" chk=000137995.chk nprocshared=4 mem=3GB #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 000137995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 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 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 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 4 7 3 8 9 10 11 5 6 12 13 14 15 16 17 18 1.4797 1.4798 1.5271 1.0823 1.5006 1.0835 1.0826 1.0829 1.0835 1.5269 1.5272 1.0977 1.0956 1.0949 1.0954 1.0957 1.0954 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 8 1 1 2 2 10 1 1 1 5 5 6 4 4 4 13 13 14 4 4 4 16 16 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 4 7 7 8 9 8 9 9 10 11 10 11 11 5 6 12 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 117.7659 117.1217 117.7691 119.3831 113.9402 117.9056 120.4292 117.6136 116.7002 114.0226 119.5595 117.8352 117.6739 117.6692 114.047 110.5817 110.5837 109.7055 110.5858 107.7167 107.573 111.3277 110.9796 110.6392 108.1295 107.5801 108.0452 111.1425 110.7923 111.7252 108.0416 107.6044 107.3565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 8 8 9 9 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 10 11 10 11 5 6 12 5 6 12 5 6 12 10 11 10 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 144.6772 -3.0302 2.9652 -144.7421 1.4329 -144.5858 146.7983 0.7796 178.581 -58.5842 59.9106 108.6585 -128.5068 -10.0119 -38.5322 84.3025 -157.2027 -142.4951 0.1135 -1.476 141.1326 61.7859 -177.7181 -57.7879 -61.0475 59.4484 179.3786 -178.3418 -57.8458 62.0844 -57.0315 -177.1661 63.1776 65.8009 -54.3338 -173.9901 -176.8165 63.0488 -56.6075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1816 LenP2D= 6936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.42D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00393 0.00409 0.02038 0.02385 0.03241 0.03361 0.03631 0.03863 0.04109 0.04825 0.04943 0.05471 0.05507 0.05594 0.05625 0.10144 0.10620 0.11045 0.14952 0.15580 0.15809 0.16000 0.16000 0.16007 0.16083 0.16382 0.16796 0.17046 0.17888 0.26544 0.28705 0.29623 0.30486 0.30729 0.33411 0.33947 0.34159 0.34206 0.34218 0.34286 0.34337 0.34395 0.35576 0.35651 0.35689 0.35720 0.35806 RFO step: Lambda=-5.19397239D-07. 1 2 3 0.00238298 0.00000445 0.00000000 0.00000427 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.90127 2.90207 2.89218 2.07687 2.91181 2.06762 2.07012 2.07013 2.06747 2.92545 2.92403 2.10072 2.09242 2.09039 2.08876 2.09238 2.09015 2.08897 2.10320 2.02284 2.10336 2.02249 1.98524 2.07512 2.05308 2.06296 2.05311 1.99249 2.05329 2.07367 2.05403 2.06218 1.99334 1.93395 1.93430 1.87839 1.94109 1.88658 1.88716 1.92912 1.94309 1.93757 1.87969 1.88183 1.89030 1.92979 1.94247 1.93840 1.87976 1.88061 1.89054 2.48385 -0.04252 -0.02367 -2.55005 0.04140 -2.48462 2.54863 0.02260 2.68248 -1.43702 0.62318 1.43918 -2.68032 -0.62012 -1.08055 1.08313 -3.13986 -2.50670 0.00160 -0.00032 2.50797 1.09963 -3.09522 -0.98780 -1.06016 1.02817 3.13560 -3.12924 -1.04091 1.06652 -1.09035 3.10439 0.99652 1.06925 -1.01920 -3.12708 3.13798 1.04953 -1.05834 -0.00007 -0.00017 -0.00001 -0.00003 -0.00005 -0.00003 0.00001 -0.00003 0.00003 -0.00011 0.00020 -0.00002 -0.00002 -0.00001 0.00008 0.00001 0.00006 0.00004 -0.00006 0.00007 -0.00003 0.00005 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00008 -0.00008 0.00007 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00006 -0.00006 0.00010 0.00000 -0.00008 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00041 0.00042 -0.00010 0.00004 -0.00004 -0.00008 -0.00006 -0.00003 -0.00018 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00026 -0.00041 -0.00030 0.00003 0.00020 0.00014 -0.00022 0.00020 -0.00022 0.00011 -0.00016 -0.00001 -0.00001 0.00007 0.00005 0.00037 -0.00010 0.00016 -0.00022 0.00004 -0.00026 0.00022 -0.00004 -0.00011 0.00003 -0.00013 0.00003 0.00004 0.00019 0.00007 -0.00013 0.00008 -0.00026 0.00030 0.00020 0.00015 0.00005 0.00042 0.00060 0.00040 0.00058 -0.00196 -0.00205 -0.00232 -0.00210 -0.00218 -0.00245 -0.00203 -0.00211 -0.00238 -0.00014 0.00006 0.00005 0.00026 -0.00111 -0.00095 -0.00102 -0.00110 -0.00094 -0.00101 -0.00068 -0.00052 -0.00058 -0.00145 -0.00144 -0.00129 -0.00120 -0.00118 -0.00103 -0.00144 -0.00142 -0.00127 -0.00016 -0.00045 -0.00026 -0.00004 -0.00013 -0.00009 0.00006 -0.00004 0.00010 -0.00036 0.00059 -0.00006 -0.00005 -0.00002 0.00028 0.00001 0.00020 0.00013 -0.00033 0.00055 0.00008 0.00045 -0.00047 0.00017 0.00029 0.00000 -0.00053 0.00007 0.00031 0.00106 -0.00102 0.00023 -0.00040 -0.00006 0.00008 -0.00064 0.00007 0.00055 0.00000 0.00032 -0.00043 0.00071 0.00007 -0.00048 -0.00022 -0.00001 -0.00020 0.00026 0.00006 0.00026 -0.00036 -0.00013 -0.00107 0.00043 -0.00050 0.00095 -0.00056 0.00088 -0.00064 0.00025 0.00035 0.00000 0.00027 0.00037 0.00002 0.00004 0.00014 -0.00021 0.00101 -0.00104 0.00031 -0.00175 -0.00234 -0.00232 -0.00242 -0.00245 -0.00243 -0.00252 -0.00282 -0.00281 -0.00290 -0.00348 -0.00341 -0.00299 -0.00345 -0.00338 -0.00296 -0.00274 -0.00267 -0.00225 -0.00025 -0.00086 0.00016 -0.00014 -0.00009 -0.00013 -0.00003 -0.00010 0.00007 -0.00054 0.00091 -0.00006 -0.00005 -0.00004 0.00026 0.00003 0.00018 0.00014 -0.00007 0.00014 -0.00022 0.00048 -0.00027 0.00032 0.00007 0.00020 -0.00074 0.00019 0.00015 0.00105 -0.00103 0.00031 -0.00034 0.00031 -0.00002 -0.00048 -0.00015 0.00059 -0.00027 0.00054 -0.00047 0.00060 0.00010 -0.00061 -0.00020 0.00003 -0.00001 0.00033 -0.00008 0.00034 -0.00062 0.00016 -0.00087 0.00058 -0.00045 0.00137 0.00003 0.00128 -0.00006 -0.00172 -0.00170 -0.00232 -0.00182 -0.00181 -0.00243 -0.00199 -0.00197 -0.00259 0.00087 -0.00098 0.00036 -0.00149 -0.00345 -0.00327 -0.00343 -0.00355 -0.00337 -0.00353 -0.00350 -0.00332 -0.00348 -0.00493 -0.00485 -0.00427 -0.00465 -0.00457 -0.00399 -0.00418 -0.00409 -0.00352 2.90102 2.90121 2.89235 2.07673 2.91172 2.06750 2.07010 2.07003 2.06754 2.92491 2.92494 2.10066 2.09237 2.09035 2.08902 2.09241 2.09033 2.08911 2.10313 2.02297 2.10314 2.02298 1.98497 2.07544 2.05315 2.06316 2.05237 1.99267 2.05345 2.07472 2.05300 2.06249 1.99300 1.93425 1.93428 1.87791 1.94094 1.88717 1.88689 1.92967 1.94262 1.93817 1.87979 1.88123 1.89011 1.92981 1.94246 1.93873 1.87968 1.88095 1.88993 2.48402 -0.04339 -0.02309 -2.55050 0.04277 -2.48459 2.54991 0.02254 2.68077 -1.43872 0.62086 1.43736 -2.68213 -0.62255 -1.08254 1.08116 3.14074 -2.50583 0.00062 0.00003 2.50648 1.09618 -3.09850 -0.99123 -1.06371 1.02480 3.13207 -3.13274 -1.04423 1.06303 -1.09528 3.09954 0.99224 1.06459 -1.02377 -3.13107 3.13380 1.04544 -1.06186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000046 0.009950 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150796e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 2 3 4 7 3 8 9 10 11 5 6 12 13 14 15 16 17 18 1.5353 1.5357 1.5305 1.099 1.5409 1.0941 1.0955 1.0955 1.0941 1.5481 1.5473 1.1117 1.1073 1.1062 1.1053 1.1072 1.1061 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 2 2 3 3 4 1 1 3 3 8 1 1 2 2 10 1 1 1 5 5 6 4 4 4 13 13 14 4 4 4 16 16 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 4 7 7 8 9 8 9 9 10 11 10 11 11 5 6 12 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 120.5043 115.9 120.5137 115.8802 113.7458 118.8958 117.633 118.1988 117.6347 114.161 117.645 118.8127 117.6873 118.1544 114.2101 110.807 110.8272 107.6241 111.2161 108.0931 108.126 110.5306 111.3311 111.0148 107.6983 107.8212 108.3064 110.5687 111.2951 111.0622 107.7023 107.7508 108.3202 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 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 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 8 8 9 9 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 10 11 10 11 5 6 12 5 6 12 5 6 12 10 11 10 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 142.3144 -2.4361 -1.3564 -146.1069 2.3723 -142.3585 146.0256 1.2948 153.695 -82.3353 35.7055 82.459 -153.5712 -35.5305 -61.911 62.0587 180.0995 -143.6232 0.0916 -0.0185 143.6963 63.0042 -177.3432 -56.5966 -60.7427 58.9098 179.6564 -179.2922 -59.6396 61.1069 -62.4722 177.8684 57.0963 61.2633 -58.3961 -179.1683 179.7929 60.1336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0642 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.479670 0.000000 1.479789 1.500554 0.000000 1.527073 2.574229 2.574373 0.000000 2.510565 3.883268 3.540647 1.526946 0.000000 2.510777 3.063905 3.697403 1.527167 2.510705 0.000000 1.082347 2.195702 2.221021 2.201090 2.659873 3.001277 0.000000 2.205423 1.083450 2.220955 3.483357 4.675900 3.796499 2.480671 0.000000 2.232535 1.082637 2.209901 2.771702 4.260113 2.929463 3.102522 1.816866 0.000000 2.223422 2.221214 1.082922 2.756197 3.711544 3.947460 3.121039 3.095276 2.490095 0.000000 2.204740 2.221584 1.083451 3.482597 4.195814 4.643104 2.516813 2.505859 3.082551 1.817356 0.000000 2.160422 2.848801 2.609243 1.097731 2.134651 2.132966 3.064362 3.900202 2.776468 2.341191 3.608882 0.000000 2.787212 4.194603 4.032135 2.179204 1.095641 2.781419 2.513660 4.787076 4.705781 4.443204 4.546410 3.061678 0.000000 3.469966 4.726938 4.437143 2.174311 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2.244779 2.244923 2.214696 2.846144 2.847217 0.000000 2.275453 1.094140 2.272600 3.567387 4.800343 4.057048 2.544344 0.000000 2.262132 1.095461 2.267192 2.842056 4.262736 3.409799 3.143228 1.838028 0.000000 2.262655 2.267802 1.095467 2.842869 3.412313 4.262328 3.143252 3.156884 2.557981 0.000000 2.274832 2.272030 1.094060 3.567240 4.058058 4.799411 2.542980 2.574113 3.156182 1.838476 0.000000 2.146713 2.756715 2.756263 1.111651 2.168233 2.168010 3.098456 3.803107 2.559679 2.559162 3.802274 0.000000 2.815308 4.339069 3.846388 2.196568 1.107262 2.815267 2.682292 5.028968 4.856742 4.109918 4.306096 3.096606 0.000000 3.503478 4.795564 4.355347 2.205914 1.106189 2.812403 3.873717 5.716430 4.940879 4.210039 5.093134 2.519506 1.787288 0.000000 2.770705 4.055585 3.116133 2.201262 1.105325 3.520516 3.161735 4.953589 4.446926 2.930933 3.643706 2.523947 1.787989 1.792621 0.000000 2.811236 3.838269 4.335687 2.196373 2.819864 1.107240 2.679141 4.297282 4.101467 4.854906 5.024737 3.096703 2.627989 3.178429 3.833563 0.000000 3.502930 4.356527 4.795951 2.204700 2.807544 1.106062 3.872249 5.094656 4.212643 4.941923 5.715446 2.521950 3.164780 2.612240 3.825328 1.787213 0.000000 2.775092 3.118089 4.057892 2.201281 3.521107 1.105433 3.170198 3.647962 2.929134 4.446979 4.956602 2.521452 3.832483 3.827469 4.374671 1.787259 1.792763 0.000000 5.5613863 2.5240527 1.9249973 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1812 LenP2D= 6883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.57D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -235.246680285062 -235.311582312377 -0.064902027315 -235.451531334872 -0.139949022495 -235.451639439904 -0.000108105032 -235.452609368157 -0.000969928254 -235.452612199596 -0.000002831439 -235.452613089861 -0.000000890264 -235.452640955105 -0.000027865245 -235.452641084214 -0.000000129108 -235.452641084213 0.000000000001 -235.452641086347 -0.000000002134 -235.452641086432 -0.000000000085 -235.452641086438 -0.000000000005 -235.452641086441 -0.000000000003 -235.452641086 14 2.345869237167e+02 -1.041839474584e+03 3.235985724561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7330234. IVT= 40762 IEndB= 40762 NGot= 402653184 MDV= 396238188 LenX= 396238188 LenY= 396230691 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69316188e-02 2.62815968e-02 -8.16222588e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.042781771 -0.000741333 -0.002676238 -0.024491980 -0.026196910 0.001416372 -0.027415669 0.027648745 -0.006987768 0.003027083 -0.002968389 0.008512912 0.000890213 0.005158476 -0.002021609 0.004648925 -0.004228299 -0.001008234 0.000385579 0.004166099 0.008824543 -0.005377789 -0.003816841 0.004069464 0.003150251 -0.006835023 -0.003477807 0.002722700 0.003017027 -0.006505097 -0.006631957 0.005303863 0.001023266 -0.004319596 0.001038575 -0.006989379 0.001794959 -0.001435055 0.006840820 0.006646442 0.000081106 -0.002796915 -0.001758763 0.007113834 -0.000836133 0.001323206 -0.001041414 0.006850213 0.007293768 -0.001487067 -0.002565326 -0.004669145 -0.004777393 -0.001673085 0.042781771 0.010179753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -235.462076891395 -235.462115167696 -0.000038276301 -235.462114756033 0.000000411663 -235.462115595878 -0.000000839845 -235.462183261209 -0.000067665331 -235.462183331302 -0.000000070093 -235.462183329609 0.000000001692 -235.462183337619 -0.000000008009 -235.462183337743 -0.000000000124 -235.462183337755 -0.000000000012 -235.462183337752 0.000000000003 -235.462183338 11 2.341022934468e+02 -1.031548528451e+03 3.187626321047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7328930. IVT= 40762 IEndB= 40762 NGot= 402653184 MDV= 396238188 LenX= 396238188 LenY= 396230691 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.898600 -9.897225 -9.890360 -9.890280 -9.874814 -9.874789 -0.773676 -0.697105 -0.605430 -0.546190 -0.527703 -0.491112 -0.427059 -0.412239 -0.377513 -0.354141 -0.346512 -0.328354 -0.312142 -0.292271 -0.291722 -0.274582 -0.242076 -0.234688 0.088192 0.089715 0.098859 0.104411 0.121083 0.133903 0.133988 0.137455 0.161126 0.168902 0.188027 0.188198 0.204361 0.223614 0.234067 0.241359 0.244396 0.262478 0.273160 0.288214 0.295797 0.314673 0.315451 0.332172 0.344253 0.355226 0.369060 0.381790 0.434036 0.450570 0.459029 0.471092 0.472259 0.514073 0.534905 0.670236 0.758060 0.835594 0.920829 0.956800 0.964147 0.993215 1.040404 1.058241 1.088211 1.099978 1.133838 1.136805 1.155245 1.156603 1.240384 1.257526 1.320088 1.378268 22.436811 22.552247 22.625334 22.646499 22.651892 22.681461 15.959980 15.958101 15.959127 15.956912 15.956634 15.957676 1.424396 1.377139 1.343100 1.405118 1.334053 1.145897 1.037562 0.985697 0.977560 1.045304 1.053353 0.993520 1.048655 1.176470 1.200719 1.131653 1.274121 1.348400 0.948268 1.069689 1.349871 0.989162 1.084057 1.009536 1.102938 1.078551 1.074242 0.930710 1.044350 1.037019 1.064360 1.329148 1.247414 1.114714 0.977913 1.040914 1.307611 1.641334 1.503078 1.644649 1.187011 1.122988 1.537503 1.250450 1.786473 1.160738 2.681370 2.372673 2.367990 2.586751 2.560116 1.801966 1.805541 1.480782 2.246257 2.954418 3.047812 3.089356 3.186617 2.854438 2.864854 2.672069 2.658396 2.535462 2.582244 2.565521 2.624722 2.510025 2.805316 2.668371 2.602266 2.851300 57.427928 57.407173 57.380086 57.388193 57.395819 57.374655 2.341022934468D+02 PT220.100S 2017-07-11T18:39:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.119808 -0.521704 -0.549560 -0.042583 -0.727199 -0.709698 0.248513 0.238457 0.228431 0.232508 0.242936 0.199277 0.206963 0.212218 0.223050 0.213215 0.207392 0.217593 0.00000 -9.87479 -0.77368 -0.69710 -0.60543 -0.54619 -0.52770 -0.49111 -0.42706 -0.41224 -0.37751 -0.35414 -0.34651 -0.32835 -0.31214 -0.29227 -0.29172 -0.27458 -0.24208 -0.23469 0.08819 0.08971 0.09886 0.10441 0.12108 0.13390 0.13399 0.13746 0.16113 0.16890 0.18803 0.18820 0.20436 0.22361 0.23407 0.24136 0.24440 0.26248 0.27316 0.28821 0.29580 0.31467 0.31545 0.33217 0.34425 0.35523 0.36906 0.38179 0.43404 0.45057 0.45903 0.47109 0.47226 0.51407 0.53491 0.67024 0.75806 0.83559 0.92083 0.95680 0.96415 0.99321 1.04040 1.05824 1.08821 1.09998 1.13384 1.13681 1.15524 1.15660 1.24038 1.25753 1.32009 1.37827 22.43681 22.55225 22.62533 22.64650 22.65189 22.68146 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 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 -9.89860 -9.89723 -9.89036 -9.89028 -9.87481 -9.87479 -0.77368 -0.69710 -0.60543 -0.54619 -0.52770 -0.49111 -0.42706 -0.41224 -0.37751 -0.35414 -0.34651 -0.32835 -0.31214 -0.29227 -0.29172 -0.27458 -0.24208 -0.23469 0.08819 0.08971 0.09886 0.10441 0.12108 0.13390 0.13399 0.13746 0.16113 0.16890 0.18803 0.18820 0.20436 0.22361 0.23407 0.24136 0.24440 0.26248 0.27316 0.28821 0.29580 0.31467 0.31545 0.33217 0.34425 0.35523 0.36906 0.38179 0.43404 0.45057 0.45903 0.47109 0.47226 0.51407 0.53491 0.67024 0.75806 0.83559 0.92083 0.95680 0.96415 0.99321 1.04040 1.05824 1.08821 1.09998 1.13384 1.13681 1.15524 1.15660 1.24038 1.25753 1.32009 1.37827 22.43681 22.55225 22.62533 22.64650 22.65189 22.68146 0.02054 0.60008 -0.00565 -0.00003 0.00011 0.00022 -0.08203 0.00048 -0.00003 -0.06698 0.00001 -0.05731 -0.01219 0.00725 -0.00809 0.00006 -0.02515 -0.00001 0.00001 0.00166 0.01560 -0.01583 0.00340 -0.00003 0.02663 0.00006 0.00023 -0.03538 -0.04452 0.03049 -0.04065 0.00097 -0.01076 0.00018 0.01138 0.00949 -0.00017 -0.00059 0.01948 0.00165 0.03408 -0.00037 0.00021 -0.00004 -0.00762 -0.00115 -0.02233 -0.00010 -0.00750 -0.00907 0.02069 -0.00089 0.00000 -0.07512 -0.02837 0.02526 -0.00170 -0.00016 0.02110 -0.00006 0.05805 0.03918 -0.00055 0.04431 -0.00021 -0.03851 0.08492 0.00969 0.05684 -0.00264 -0.00552 0.00045 0.01010 0.00208 -0.00010 0.04234 0.00004 -0.00617 -0.91521 -0.16944 -0.00035 -1.36268 0.00763 0.61670 0.01495 0.43369 -0.00396 -0.00002 0.00011 0.00024 -0.10292 0.00061 -0.00004 -0.08501 0.00001 -0.07310 -0.01587 0.00900 -0.01000 0.00008 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-0.04469 -0.20901 0.00698 0.73268 -0.02176 0.38271 0.04564 -0.66073 -0.88482 -0.02515 0.80181 0.91752 -0.15915 0.71512 -0.24117 -1.04692 -1.39709 -0.51660 0.61320 0.65720 1.45875 0.25042 0.26574 -0.67607 0.35440 -0.06057 -0.07742 0.03461 0.08936 -0.07548 0.07063 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 H 1S 2S 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 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 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 H 1S|2S|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 1.17429 0.81426 0.73540 0.50462 0.83618 0.88814 0.90530 -0.02556 0.10113 0.17673 1.17424 0.81443 0.73162 0.59385 0.89584 0.84926 0.92930 0.16914 0.11716 0.24193 1.17424 0.81443 0.73161 0.59389 0.90099 0.84580 0.92748 0.17772 0.11363 0.23744 1.17436 0.81417 0.73016 0.54074 0.85662 0.85439 0.89420 0.02675 -0.00960 0.15147 1.17427 0.81432 0.72553 0.69485 0.89926 0.88712 0.91208 0.20375 0.17280 0.22655 1.17427 0.81432 0.72556 0.69459 0.90662 0.88199 0.91011 0.21765 0.16248 0.22276 0.51702 0.24905 0.51415 0.25274 0.51319 0.26615 0.51317 0.26603 0.51418 0.25266 0.51645 0.29854 0.51045 0.28600 0.51127 0.27986 0.51117 0.26522 0.51047 0.28588 0.51131 0.27985 0.51115 0.26540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.110499 -0.516767 -0.517232 -0.033269 -0.710517 -0.710352 0.233927 0.233117 0.220653 0.220794 0.233157 0.185010 0.203554 0.208872 0.223608 0.203649 0.208848 0.223448 0.00000 3.55464409e-02 -2.72243477e-03 4.18283018e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0904 -0.0069 0.0106 0.0912 -40.4092 -40.3377 -37.9218 -0.0465 -1.0358 0.1959 -0.8530 -0.7815 1.6345 -0.0465 -1.0358 0.1959 -3.0285 3.2498 1.6855 -5.4222 0.2771 2.9655 -2.6967 1.1410 -1.5973 -0.2103 -605.6630 -287.8774 -89.5773 11.9290 -20.6982 11.9053 5.1943 0.5753 4.5831 -146.5793 -110.8797 -62.4470 3.0601 -1.2409 3.9475 0 -235.4621833 3.042E-9 9.389E-5 -0.634163,-0.5810192,1.2151822,-0.0345409,-0.7700847,0.1456601 C01 [X(C6H12)] 0.0355464 -0.0027224 0.0041828 @ -0.000297364 0.000082832 -0.000102234 0.000072024 -0.000003033 0.000033142 0.000244326 -0.000129673 0.000202056 0.000075722 0.000291550 -0.000054961 -0.000079194 -0.000232348 0.000055832 0.000017529 -0.000116604 0.000117753 0.000066218 -0.000018153 -0.000035864 0.000007592 0.000018800 -0.000033540 -0.000008737 0.000044015 -0.000032249 -0.000039955 -0.000055832 -0.000007614 -0.000060524 0.000073212 -0.000076008 -0.000048784 -0.000025511 0.000030070 -0.000020868 0.000064529 -0.000016130 -0.000011590 -0.000023994 -0.000005136 0.000023001 0.000105154 -0.000000666 0.000028839 0.000022948 0.000001168 0.000027798 -0.000046602 -0.000055475 0.000003969 -0.000051291 -0.000020143 72.0642 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000137995 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5703.inp" -scrdir="/scratch/" chk=000137995-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 000137995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 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 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 (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| 0.000289 0.000097 0.010127 0.003228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.2214248607 84 192 84 24 24 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.535287 0.000000 1.535707 1.540865 0.000000 1.530478 2.661751 2.662241 0.000000 2.534201 3.931140 3.394466 1.548082 0.000000 2.533890 3.392688 3.930720 1.547331 2.554312 0.000000 1.099030 2.244778 2.244922 2.214696 2.846144 2.847217 0.000000 2.275453 1.094140 2.272601 3.567387 4.800344 4.057048 2.544344 0.000000 2.262131 1.095461 2.267192 2.842055 4.262736 3.409799 3.143228 1.838028 0.000000 2.262655 2.267802 1.095467 2.842869 3.412313 4.262328 3.143252 3.156884 2.557980 0.000000 2.274832 2.272029 1.094060 3.567239 4.058058 4.799411 2.542979 2.574113 3.156182 1.838476 0.000000 2.146713 2.756716 2.756264 1.111651 2.168232 2.168011 3.098456 3.803107 2.559679 2.559163 3.802275 0.000000 2.815308 4.339070 3.846388 2.196568 1.107263 2.815268 2.682292 5.028969 4.856742 4.109918 4.306096 3.096606 0.000000 3.503478 4.795564 4.355347 2.205914 1.106188 2.812403 3.873717 5.716431 4.940878 4.210039 5.093133 2.519505 1.787288 0.000000 2.770705 4.055585 3.116132 2.201262 1.105325 3.520516 3.161735 4.953589 4.446925 2.930933 3.643706 2.523947 1.787989 1.792621 0.000000 2.811236 3.838270 4.335687 2.196374 2.819864 1.107240 2.679142 4.297282 4.101467 4.854907 5.024737 3.096703 2.627990 3.178430 3.833564 0.000000 3.502930 4.356527 4.795951 2.204700 2.807544 1.106062 3.872249 5.094657 4.212643 4.941923 5.715446 2.521950 3.164780 2.612240 3.825328 1.787214 0.000000 2.775091 3.118089 4.057892 2.201280 3.521106 1.105433 3.170197 3.647962 2.929134 4.446978 4.956601 2.521452 3.832483 3.827468 4.374670 1.787259 1.792763 0.000000 C6H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s4;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 5.5613872 2.5240525 1.9249973 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= 1830 NPrTT= 8940 LenC2= 1812 LenP2D= 6883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.57D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -235.276326493209 -235.335428239381 -0.059101746172 -235.461077042196 -0.125648802815 -235.460947748203 0.000129293993 -235.462081057951 -0.001133309748 -235.462105105691 -0.000024047740 -235.462106441156 -0.000001335465 -235.462158931642 -0.000052490486 -235.462158990915 -0.000000059273 -235.462158989608 0.000000001307 -235.462158993564 -0.000000003956 -235.462158993611 -0.000000000047 -235.462158993617 -0.000000000006 -235.462158993616 0.000000000001 -235.462158994 14 2.341024513722e+02 -1.031548746709e+03 3.187627114821e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7329074. IVT= 40906 IEndB= 40906 NGot= 402653184 MDV= 396238044 LenX= 396238044 LenY= 396230547 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= 3570 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7327178. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.53D-15 1.75D-09 XBig12= 5.56D+01 4.00D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.53D-15 1.75D-09 XBig12= 2.95D+00 4.18D-01. 54 vectors produced by pass 2 Test12= 2.53D-15 1.75D-09 XBig12= 8.45D-03 1.68D-02. 54 vectors produced by pass 3 Test12= 2.53D-15 1.75D-09 XBig12= 6.25D-07 1.76D-04. 13 vectors produced by pass 4 Test12= 2.53D-15 1.75D-09 XBig12= 5.99D-11 1.08D-06. 3 vectors produced by pass 5 Test12= 2.53D-15 1.75D-09 XBig12= 8.93D-16 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 232 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.534 0.007 63.908 -0.905 0.008 54.717 99.524 0.010 97.234 -2.837 0.021 91.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT251.300S 2017-07-11T18:41:00.000+02:00 -9.89859 -9.89722 -9.89037 -9.89029 -9.87480 -9.87477 -0.77368 -0.69710 -0.60542 -0.54619 -0.52771 -0.49111 -0.42706 -0.41224 -0.37751 -0.35412 -0.34651 -0.32834 -0.31215 -0.29227 -0.29172 -0.27458 -0.24208 -0.23470 0.08820 0.08971 0.09887 0.10441 0.12108 0.13392 0.13399 0.13746 0.16113 0.16891 0.18804 0.18821 0.20437 0.22362 0.23408 0.24136 0.24440 0.26248 0.27316 0.28821 0.29580 0.31468 0.31546 0.33218 0.34427 0.35523 0.36907 0.38179 0.43403 0.45059 0.45903 0.47110 0.47226 0.51411 0.53493 0.67023 0.75806 0.83562 0.92083 0.95680 0.96418 0.99322 1.04041 1.05825 1.08821 1.09999 1.13383 1.13682 1.15525 1.15661 1.24038 1.25751 1.32009 1.37828 22.43681 22.55225 22.62534 22.64650 22.65190 22.68147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.110544 -0.516846 -0.517180 -0.033260 -0.710357 -0.710275 0.233921 0.233138 0.220674 0.220795 0.233144 0.184991 0.203513 0.208850 0.223563 0.203614 0.208838 0.223421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.123377 -0.063034 -0.063240 0.151730 -0.074432 -0.074402 0.00000 -3.54183431e-02 1.64559545e-04 3.99648639e-03 7.05337496e+01 7.34952821e-03 6.39078449e+01 -9.04838460e-01 8.15639480e-03 5.47173254e+01 -19.9109 -11.0911 -0.0004 0.0005 0.0005 17.4552 88.1971 191.1511 201.3405 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 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 88.1959 191.1312 201.2997 219.4821 280.7254 324.0389 449.2345 451.0116 729.8551 791.1714 813.6671 871.1215 897.1569 916.2234 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