Gaussian 09 GINC-KIMIK2122 CBGUSER 000139725 EM64L-G09RevD.01 15-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:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11328.inp" -scrdir="/scratch/" chk=000139725.chk nprocshared=8 mem=21GB #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 000139725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 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 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 4 5 5 6 6 2 3 7 8 4 9 10 4 5 6 11 12 13 14 1.5443 1.5097 1.0962 1.0963 1.5096 1.0963 1.0962 1.4243 1.3339 1.3339 1.0837 1.0839 1.0838 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 4 2 2 3 3 3 11 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 3 7 8 7 8 8 4 9 10 9 10 10 4 5 5 3 6 6 11 12 12 13 14 14 87.7147 114.0038 114.0045 116.0969 116.0901 108.0321 87.7297 114.0067 114.0006 116.0977 116.0925 108.0199 92.2813 132.9152 134.8036 92.2743 132.9241 134.8016 120.1542 120.8629 118.9829 120.15 120.8684 118.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 8 8 8 2 2 7 7 8 8 1 1 9 9 10 10 1 1 5 5 1 1 4 4 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 9 10 4 9 10 4 9 10 4 5 4 5 4 5 3 6 3 6 3 6 2 6 2 6 11 12 11 12 13 14 13 14 -0.0175 -117.6812 117.6392 -117.6725 124.6638 -0.0157 117.6301 -0.0336 -124.7132 0.0186 -179.9962 115.7269 -64.2878 -115.6893 64.296 0.0186 -179.9675 115.7382 -64.2479 -115.6932 64.3207 -0.019 179.9666 179.9962 -0.0182 0.0024 -179.9854 179.9817 -0.0062 -0.0143 179.9947 -179.9947 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1366 LenP2D= 5384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.54D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.01568 0.01701 0.02963 0.02963 0.02963 0.02963 0.03951 0.04878 0.05089 0.05169 0.07107 0.07249 0.07477 0.08167 0.14703 0.16000 0.16000 0.16007 0.22133 0.23032 0.25000 0.26602 0.29317 0.31423 0.34095 0.34100 0.34108 0.34350 0.35529 0.35540 0.35547 0.35878 0.36257 0.58595 0.59815 RFO step: Lambda=-1.55963094D-05. 1 2 3 0.00247592 0.00000554 0.00000000 0.00000515 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.99353 2.91588 2.08634 2.08634 2.91584 2.08634 2.08635 2.82091 2.56658 2.56658 2.07078 2.07218 2.07078 2.07217 1.54119 2.00201 2.00191 2.00528 2.00515 1.89296 1.54120 2.00204 2.00189 2.00529 2.00518 1.89291 1.60040 2.32973 2.35306 1.60040 2.32975 2.35303 2.11781 2.12094 2.04443 2.11781 2.12095 2.04443 -0.00019 -2.03770 2.03717 -2.03768 2.20800 -0.00032 2.03713 -0.00037 -2.20869 0.00020 -3.14142 2.03467 -1.10695 -2.03415 1.10742 0.00020 -3.14121 2.03471 -1.10669 -2.03414 1.10764 -0.00020 3.14120 3.14142 -0.00037 0.00002 3.14158 3.14158 -0.00005 -0.00012 3.14147 -3.14144 0.00015 -0.00079 0.00019 -0.00021 -0.00021 0.00019 -0.00021 -0.00021 0.00128 -0.00106 -0.00106 -0.00003 -0.00004 -0.00003 -0.00004 0.00036 -0.00015 -0.00015 -0.00019 -0.00019 0.00027 0.00036 -0.00015 -0.00014 -0.00019 -0.00019 0.00028 -0.00036 0.00069 -0.00033 -0.00036 0.00069 -0.00033 0.00027 0.00006 -0.00033 0.00027 0.00006 -0.00033 0.00000 0.00006 -0.00006 0.00006 0.00013 0.00000 -0.00006 0.00000 -0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 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 -0.00246 0.00229 0.00044 0.00043 0.00230 0.00043 0.00043 0.00555 -0.00258 -0.00257 0.00080 0.00056 0.00079 0.00056 0.00140 -0.00128 -0.00128 -0.00247 -0.00245 0.00486 0.00140 -0.00129 -0.00128 -0.00248 -0.00248 0.00490 -0.00139 0.00237 -0.00097 -0.00141 0.00236 -0.00096 0.00175 0.00079 -0.00254 0.00176 0.00078 -0.00254 0.00001 0.00234 -0.00231 0.00233 0.00466 0.00000 -0.00228 0.00005 -0.00461 -0.00001 0.00004 -0.00123 -0.00119 0.00121 0.00125 -0.00001 -0.00004 -0.00125 -0.00128 0.00121 0.00118 0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00151 -0.00082 -0.00119 -0.00119 -0.00081 -0.00118 -0.00119 0.00034 0.00006 0.00005 -0.00070 -0.00053 -0.00070 -0.00053 0.00032 0.00051 0.00053 -0.00037 -0.00036 -0.00046 0.00030 0.00051 0.00053 -0.00036 -0.00036 -0.00045 -0.00031 0.00162 -0.00130 -0.00031 0.00161 -0.00130 0.00101 -0.00007 -0.00094 0.00101 -0.00007 -0.00093 0.00000 0.00015 -0.00014 0.00016 0.00031 0.00001 -0.00014 0.00002 -0.00028 0.00000 0.00002 0.00066 0.00069 -0.00068 -0.00066 0.00000 -0.00003 0.00065 0.00061 -0.00068 -0.00071 0.00000 0.00004 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00398 0.00146 -0.00075 -0.00075 0.00150 -0.00076 -0.00076 0.00590 -0.00252 -0.00252 0.00009 0.00003 0.00009 0.00003 0.00172 -0.00077 -0.00076 -0.00284 -0.00281 0.00440 0.00170 -0.00079 -0.00075 -0.00285 -0.00283 0.00444 -0.00171 0.00398 -0.00228 -0.00171 0.00397 -0.00226 0.00277 0.00072 -0.00348 0.00277 0.00071 -0.00347 0.00001 0.00250 -0.00246 0.00248 0.00497 0.00002 -0.00242 0.00007 -0.00489 -0.00001 0.00006 -0.00057 -0.00050 0.00053 0.00060 -0.00001 -0.00008 -0.00060 -0.00067 0.00053 0.00047 0.00001 0.00008 -0.00006 0.00001 -0.00006 -0.00003 0.00004 0.00007 0.00004 0.00003 -0.00006 -0.00006 2.98955 2.91734 2.08559 2.08559 2.91734 2.08559 2.08559 2.82681 2.56406 2.56406 2.07088 2.07220 2.07088 2.07220 1.54290 2.00124 2.00116 2.00244 2.00234 1.89736 1.54290 2.00125 2.00115 2.00244 2.00235 1.89735 1.59869 2.33372 2.35078 1.59869 2.33372 2.35077 2.12057 2.12166 2.04095 2.12058 2.12165 2.04095 -0.00018 -2.03520 2.03471 -2.03520 2.21297 -0.00030 2.03471 -0.00031 -2.21358 0.00019 -3.14136 2.03410 -1.10745 -2.03362 1.10802 0.00019 -3.14128 2.03411 -1.10736 -2.03360 1.10811 -0.00019 3.14128 3.14136 -0.00036 -0.00004 3.14155 -3.14156 0.00002 -0.00008 3.14151 -3.14150 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001279 0.000319 0.009606 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.877041e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 4 5 5 6 6 2 3 7 8 4 9 10 4 5 6 11 12 13 14 1.5841 1.543 1.104 1.104 1.543 1.104 1.1041 1.4928 1.3582 1.3582 1.0958 1.0965 1.0958 1.0965 -DE/DX = -0.0008|-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 = 0.0013|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 7 1 1 1 4 4 9 1 1 4 2 2 3 3 3 11 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 3 7 8 7 8 8 4 9 10 9 10 10 4 5 5 3 6 6 11 12 12 13 14 14 88.3034 114.7065 114.7012 114.8943 114.8866 108.4583 88.3043 114.7084 114.7 114.8945 114.8882 108.4559 91.6959 133.4839 134.8202 91.6964 133.485 134.8185 121.3414 121.5211 117.1374 121.3417 121.5212 117.1371 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003 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 3 3 3 7 7 7 8 8 8 2 2 7 7 8 8 1 1 9 9 10 10 1 1 5 5 1 1 4 4 2 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 9 10 4 9 10 4 9 10 4 5 4 5 4 5 3 6 3 6 3 6 2 6 2 6 11 12 11 12 13 14 13 -0.0108 -116.7515 116.7211 -116.7505 126.5089 -0.0185 116.7192 -0.0215 -126.5489 0.0112 -179.9901 116.578 -63.4233 -116.5481 63.4506 0.0112 -179.978 116.5805 -63.4086 -116.5475 63.4634 -0.0115 179.9774 179.9898 -0.0213 0.0013 179.9991 -180.0005 -0.0027 -0.0068 179.9932 -179.9915 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.544300 0.000000 1.509701 2.116158 0.000000 2.116367 1.509585 1.424300 0.000000 2.607853 3.450044 1.333894 2.546663 0.000000 3.450253 2.607833 2.546645 1.333894 3.304200 0.000000 1.096155 2.227929 2.221862 2.899558 3.082183 4.189536 0.000000 1.096306 2.228054 2.221903 2.899344 3.082211 4.189035 1.774100 0.000000 2.228058 1.096277 2.899549 2.221864 4.189422 3.082078 3.013557 2.436300 0.000000 2.227948 1.096231 2.899130 2.221767 4.188930 3.082333 2.436100 3.013823 1.774000 0.000000 2.911137 4.100612 2.099045 3.478349 1.083710 4.361303 3.159699 3.159768 4.810823 4.810364 0.000000 3.558007 4.114892 2.106496 2.894683 1.083858 3.212353 4.071155 4.071058 4.828871 4.828403 1.867476 0.000000 4.100823 2.911168 3.478351 2.099044 4.361341 1.083761 4.810965 4.810449 3.159496 3.159994 5.401200 4.293694 0.000000 4.115174 3.558029 2.894762 2.106591 3.212444 1.083906 4.829093 4.828541 4.071104 4.071242 4.293730 2.767600 1.867548 0.000000 5.0186025 4.2220053 2.3609382 -9.88390 -0.79920 -0.66483 -0.66172 -0.55330 -0.54769 -0.42921 -0.42311 -0.41753 -0.41273 -0.37021 -0.31793 -0.29606 -0.28851 -0.28355 -0.27008 -0.19577 -0.06477 0.06295 0.08613 0.09413 0.11447 0.13118 0.13528 0.15844 0.17702 0.18122 0.18732 0.20910 0.22320 0.24264 0.25618 0.26893 0.27820 0.29324 0.29494 0.32442 0.33642 0.38500 0.39793 0.43158 0.44330 0.45175 0.45472 0.45857 0.49337 0.56961 0.57684 0.60990 0.61481 0.67316 0.84230 0.90646 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0.00188 0.24632 0.41895 -0.86267 0.77930 -2.26288 0.00220 -1.54678 -0.73974 -1.37110 -0.34319 -1.17528 0.81374 -0.37309 0.34976 0.43116 0.00838 -0.39838 0.77657 1.16501 -0.00643 2.52642 -2.72795 1.30095 -0.10975 0.02662 0.10011 0.09183 -0.01930 0.08626 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 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 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 1.17424 0.81421 0.72923 0.63911 0.87010 0.88374 0.93694 0.11703 0.12691 0.27386 1.17424 0.81421 0.72923 0.63912 0.87010 0.88377 0.93694 0.11705 0.12688 0.27386 1.17442 0.81390 0.76837 0.32655 0.92621 0.90874 0.76485 -0.08860 -0.12114 0.17830 1.17442 0.81390 0.76837 0.32647 0.92623 0.90878 0.76486 -0.08857 -0.12121 0.17828 1.17435 0.81418 0.74843 0.59919 0.94490 0.94306 0.76044 0.24492 0.20643 0.28561 1.17435 0.81418 0.74841 0.59923 0.94488 0.94304 0.76046 0.24486 0.20646 0.28562 0.51483 0.25020 0.51477 0.25033 0.51478 0.25028 0.51480 0.25027 0.51720 0.24468 0.51712 0.25239 0.51718 0.24474 0.51710 0.25243 -0.0001 0.6041 0.0003 0.6041 -34.9168 -33.8630 -38.9249 0.0000 -0.0009 -0.0006 0.9848 2.0385 -3.0233 0.0000 -0.0009 -0.0006 -0.0013 -7.0151 -0.0019 0.0006 0.2447 0.0023 -0.0011 5.0125 -0.0012 0.0002 -352.3199 -314.4961 -55.8228 0.0084 -0.0035 0.0028 -0.0049 -0.0053 -0.0011 -117.2235 -79.3042 -63.5936 -0.0026 0.0023 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.584107 0.000000 1.543016 2.178430 0.000000 2.178434 1.542997 1.492763 0.000000 2.666428 3.536604 1.358176 2.632716 0.000000 3.536610 2.666423 2.632702 1.358178 3.407449 0.000000 1.104044 2.278224 2.243662 2.962583 3.122279 4.277032 0.000000 1.104046 2.278161 2.243571 2.962291 3.122299 4.276546 1.791559 0.000000 2.278248 1.104045 2.962601 2.243649 4.277008 3.122208 3.081270 2.506964 0.000000 2.278150 1.104051 2.962298 2.243577 4.276595 3.122387 2.506912 3.081321 1.791536 0.000000 2.995610 4.212786 2.143289 3.586322 1.095811 4.480366 3.224608 3.224782 4.928094 4.927653 0.000000 3.630428 4.213944 2.145767 2.986270 1.096549 3.323919 4.125473 4.125439 4.926012 4.925574 1.870667 0.000000 4.212804 2.995624 3.586318 2.143294 4.480370 1.095812 4.928138 4.927613 3.224521 3.224913 5.538716 4.416312 0.000000 4.213941 3.630416 2.986244 2.145769 3.323908 1.096547 4.926035 4.925507 4.125407 4.125517 4.416302 2.889547 1.870662 0.000000 4.8331564 3.9691902 2.2419345 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1366 LenP2D= 5347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.75D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -232.885317062962 -232.939344354107 -0.054027291145 -233.023936981630 -0.084592627523 -233.022404817550 0.001532164079 -233.025623605183 -0.003218787633 -233.025671874281 -0.000048269098 -233.025673572941 -0.000001698660 -233.025689295469 -0.000015722527 -233.025689394686 -0.000000099218 -233.025689349275 0.000000045412 -233.025689414158 -0.000000064883 -233.025689414304 -0.000000000146 -233.025689414641 -0.000000000336 -233.025689414644 -0.000000000003 -233.025689414644 0.000000000000 -233.025689415 15 2.322903680067e+02 -9.710901672976e+02 2.905228420287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31140519e-05 2.37674186e-01 1.10728417e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014089495 0.018216831 0.000061701 0.014154303 0.018335996 0.000033441 -0.031105362 0.002509870 0.000022464 0.031042472 0.002484221 -0.000010841 -0.012433837 -0.011145584 0.000004943 0.012473441 -0.011152913 -0.000009206 -0.003865695 0.000506771 -0.003943280 -0.003814507 0.000461565 0.003870826 0.003828893 0.000470126 0.003889929 0.003836080 0.000482966 -0.003919460 -0.008542246 -0.001640150 -0.000004141 -0.000942630 -0.008957834 -0.000006144 0.008511868 -0.001651288 0.000005124 0.000946716 -0.008920578 0.000004644 0.031105362 0.009762217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -233.033243364178 -233.033266658788 -0.000023294610 -233.033255101959 0.000011556829 -233.033274902022 -0.000019800063 -233.033275186676 -0.000000284654 -233.033275188240 -0.000000001564 -233.033275188253 -0.000000000013 -233.033275188257 -0.000000000004 -233.033275188257 0.000000000000 -233.033275188 9 2.317556803316e+02 -9.607908796447e+02 2.857051753482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 2818572288 MDV= 2814253118 LenX= 2814253118 LenY= 2814246901 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= 2926 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 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 -9.911247 -9.911124 -9.897971 -9.897926 -9.890549 -9.890532 -0.777438 -0.660058 -0.652700 -0.555203 -0.538269 -0.431881 -0.417487 -0.410058 -0.404816 -0.367345 -0.321001 -0.295603 -0.285444 -0.282800 -0.262841 -0.196774 -0.065666 0.049361 0.082687 0.084728 0.109725 0.125906 0.128397 0.150798 0.171226 0.172831 0.181972 0.212235 0.217824 0.236529 0.247404 0.271096 0.272947 0.290248 0.293806 0.315660 0.332743 0.376665 0.389583 0.399679 0.424731 0.429920 0.439999 0.448497 0.483945 0.551366 0.574766 0.599628 0.605644 0.672202 0.794717 0.897253 0.916847 0.951314 0.959966 1.046649 1.070937 1.072976 1.143094 1.193994 1.199344 1.204474 1.244712 1.412280 22.333887 22.565227 22.566151 22.661048 22.686636 22.727279 15.957760 15.954450 15.958823 15.956148 15.954890 15.956733 1.430574 1.575824 1.487520 1.418669 1.362999 1.375671 1.172308 0.877990 1.006547 1.039582 1.030108 1.307505 1.473220 1.375805 1.054399 1.150316 1.233372 1.502684 1.122771 1.109870 1.155434 1.118486 1.030214 1.260364 1.414997 1.351384 0.540726 1.234623 0.850989 0.847520 0.965965 1.196713 1.758066 1.572534 1.161731 1.482242 1.197523 1.696270 1.729053 2.916367 2.372102 1.459473 1.467522 1.655249 2.796439 1.717632 1.269192 2.304091 2.028537 1.950232 3.470851 3.159074 2.952108 3.171407 3.127210 2.950835 2.592324 2.526196 2.568250 2.672131 2.733147 2.422456 2.768826 2.701243 57.411460 57.406416 57.395568 57.390153 57.406727 57.376243 2.317556803316D+02 PT115.100S 2017-07-15T05:18:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.565385 -0.565405 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-0.00235 -0.01667 0.02934 0.02274 0.02753 0.04463 0.05531 0.00002 0.00946 0.10638 0.00000 -0.02490 0.05107 -0.14021 0.00001 -0.00001 0.00000 0.00004 0.31094 -0.00359 -0.54962 0.36301 -0.65462 -0.30336 -0.40937 -0.00147 -0.69329 -0.10756 -0.89744 -0.36332 -1.29962 -0.00010 0.00027 -0.42292 0.00229 -0.58145 0.00023 0.20397 0.96955 0.78317 1.47173 -0.00344 -0.00301 0.84639 -0.41654 -2.01228 -0.00283 0.66181 -1.33372 1.32447 0.51601 -0.37802 -0.50383 -0.91594 -0.48898 -0.22940 0.50155 0.00041 1.02766 -2.31527 0.00376 0.93176 -2.88375 -1.02350 -0.01426 -0.05766 -0.15169 -0.03482 -0.04677 -0.01392 -0.00036 -0.00012 -0.00014 -0.00012 -0.00003 -0.00027 0.01758 -0.06483 0.06727 0.06273 0.06362 0.12072 0.07205 -0.00001 -0.15221 -0.13679 0.00000 0.08152 -0.10136 0.08555 0.00002 0.00000 0.00000 0.00000 -0.03272 0.05996 -0.06512 -0.00548 -0.00772 0.05517 0.06342 0.00018 -0.03310 -0.01495 -0.12152 -0.05643 0.09200 -0.00002 0.00001 -0.06901 0.00033 -0.02068 0.00003 0.13214 -0.05131 -0.04539 0.02955 -0.00006 -0.00023 0.05898 0.04837 0.05090 -0.00009 0.01108 -0.00439 -0.18739 -0.05620 0.31713 0.10872 0.22089 0.13784 0.20782 -0.01975 -0.00037 -0.59429 -0.81422 -0.00005 -0.84759 -0.62663 -0.17689 0.02344 -0.00083 -0.00232 -0.00750 -0.00031 -0.00360 0.00163 0.00296 0.00028 0.00180 0.00002 0.00196 -0.00468 -0.01671 0.01690 0.00700 0.04031 0.07626 0.04032 0.00001 -0.05774 -0.06422 0.00001 0.08782 -0.10914 0.09340 0.00002 0.00000 0.00002 0.00002 0.08718 0.45785 -0.61813 0.13838 -0.53655 0.00683 0.51046 0.00127 -0.52699 -0.03728 -1.28219 -0.54737 1.36037 -0.00027 -0.00019 -0.16089 0.00055 -0.25854 0.00052 0.84025 -0.84521 -0.86191 -1.20604 0.00278 0.00125 -0.44072 0.58504 2.02106 0.00255 -0.73101 1.22572 -1.38336 -0.58690 -1.17793 -0.88856 -0.35947 -0.24397 0.43754 -0.35519 0.00072 0.74015 2.44417 -0.00110 1.34945 2.53126 1.19509 -0.10769 0.02615 0.10228 0.09288 -0.01796 0.08131 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 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 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 1.17431 0.81423 0.72814 0.66063 0.85609 0.86785 0.93154 0.12608 0.13019 0.26009 1.17431 0.81423 0.72814 0.66063 0.85608 0.86786 0.93154 0.12608 0.13018 0.26008 1.17453 0.81397 0.76598 0.38415 0.89802 0.89155 0.75146 -0.08553 -0.11162 0.19045 1.17453 0.81397 0.76598 0.38414 0.89803 0.89155 0.75146 -0.08553 -0.11164 0.19045 1.17439 0.81422 0.74774 0.61478 0.93331 0.93246 0.75780 0.22829 0.19986 0.29360 1.17439 0.81422 0.74774 0.61478 0.93331 0.93246 0.75780 0.22827 0.19988 0.29360 0.51130 0.25716 0.51130 0.25718 0.51130 0.25716 0.51130 0.25718 0.51175 0.25688 0.51123 0.26465 0.51175 0.25688 0.51123 0.26465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.549145 -0.549147 0.327035 0.327048 -0.696435 -0.696435 0.231532 0.231520 0.231534 0.231516 0.231369 0.224120 0.231367 0.224120 0.00000 -1.04679255e-05 2.32450394e-01 4.72982159e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.5908 0.0001 0.5908 -34.5300 -33.8733 -39.3211 0.0000 0.0000 0.0000 1.3781 2.0348 -3.4129 0.0000 0.0000 0.0000 -0.0005 -8.3807 -0.0061 0.0006 -0.3839 -0.0007 -0.0007 5.1374 -0.0024 -0.0006 -370.5051 -326.3726 -56.9431 -0.0008 0.0064 -0.0025 -0.0027 0.0016 -0.0005 -120.7881 -83.8407 -65.9103 -0.0011 0.0059 -0.0015 0 -233.0332752 4.03E-9 7.628E-4 1.0246066,1.5128268,-2.5374334,-0.0000126,0.0000236,-0.0000026 C01 [X(C6H8)] -0.0000105 0.2324504 0.0000473 @ 0.000851474 0.000835499 0.000001674 -0.000847085 0.000846963 -0.000005509 -0.002771339 -0.000728190 0.000002414 0.002769903 -0.000739438 0.000004513 0.001207573 0.000824458 -0.000003161 -0.001205912 0.000827197 -0.000002718 0.000230697 -0.000318984 -0.000025316 0.000230291 -0.000316869 0.000024868 -0.000233143 -0.000320112 0.000027021 -0.000231254 -0.000320054 -0.000024636 -0.000040442 -0.000291457 0.000000274 -0.000196388 -0.000003614 0.000000549 0.000040086 -0.000291106 -0.000000260 0.000195540 -0.000004294 0.000000287 72.0642 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000139725 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25981.inp" -scrdir="/scratch/" chk=000139725-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 000139725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 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 0 0 0 0 0 0 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 (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| 0.002771 0.000763 0.014844 0.004926 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.039292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 210.2967451887 76 176 76 22 22 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 1.584107 0.000000 1.543016 2.178430 0.000000 2.178433 1.542997 1.492763 0.000000 2.666428 3.536604 1.358175 2.632716 0.000000 3.536610 2.666423 2.632702 1.358178 3.407449 0.000000 1.104045 2.278224 2.243663 2.962583 3.122279 4.277032 0.000000 1.104045 2.278160 2.243571 2.962291 3.122299 4.276545 1.791559 0.000000 2.278247 1.104044 2.962601 2.243648 4.277007 3.122208 3.081269 2.506963 0.000000 2.278151 1.104051 2.962299 2.243577 4.276595 3.122386 2.506912 3.081321 1.791536 0.000000 2.995611 4.212786 2.143289 3.586321 1.095812 4.480366 3.224609 3.224782 4.928093 4.927654 0.000000 3.630428 4.213945 2.145767 2.986270 1.096549 3.323920 4.125474 4.125439 4.926012 4.925575 1.870667 0.000000 4.212804 2.995624 3.586318 2.143294 4.480370 1.095812 4.928138 4.927612 3.224520 3.224913 5.538716 4.416312 0.000000 4.213941 3.630417 2.986244 2.145769 3.323908 1.096548 4.926035 4.925506 4.125407 4.125517 4.416302 2.889547 1.870662 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3/rA:14CCC3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s3;s4;s1;s1;s2;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 4.8331560 3.9691903 2.2419344 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= 1378 NPrTT= 6936 LenC2= 1366 LenP2D= 5347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 1.75D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -232.907779627864 -232.956886451111 -0.049106823247 -233.032801833769 -0.075915382658 -233.032033514905 0.000768318865 -233.033249690583 -0.001216175679 -233.033282681176 -0.000032990593 -233.033284739280 -0.000002058105 -233.033275063929 0.000009675351 -233.033275172953 -0.000000109023 -233.033275124330 0.000000048623 -233.033275190395 -0.000000066065 -233.033275190688 -0.000000000294 -233.033275190706 -0.000000000018 -233.033275190706 0.000000000000 -233.033275191 14 2.317556805961e+02 -9.607908691120e+02 2.857051681365e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 402653184 MDV= 398334038 LenX= 398334038 LenY= 398327821 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5201976. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.64D-15 2.22D-09 XBig12= 2.19D+02 1.33D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.64D-15 2.22D-09 XBig12= 4.28D+01 2.10D+00. 42 vectors produced by pass 2 Test12= 2.64D-15 2.22D-09 XBig12= 1.49D-01 7.52D-02. 42 vectors produced by pass 3 Test12= 2.64D-15 2.22D-09 XBig12= 3.03D-05 1.02D-03. 20 vectors produced by pass 4 Test12= 2.64D-15 2.22D-09 XBig12= 1.85D-09 9.76D-06. 2 vectors produced by pass 5 Test12= 2.64D-15 2.22D-09 XBig12= 1.63D-13 7.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.315 0.000 71.253 0.001 0.000 36.143 171.031 0.000 119.407 0.005 -0.002 53.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT155.800S 2017-07-15T05:19:11.000+02:00 -9.91125 -9.91112 -9.89797 -9.89793 -9.89055 -9.89053 -0.77744 -0.66006 -0.65270 -0.55520 -0.53827 -0.43188 -0.41749 -0.41006 -0.40482 -0.36734 -0.32100 -0.29560 -0.28544 -0.28280 -0.26284 -0.19677 -0.06567 0.04936 0.08269 0.08473 0.10972 0.12591 0.12840 0.15080 0.17123 0.17283 0.18197 0.21223 0.21782 0.23653 0.24740 0.27110 0.27295 0.29025 0.29381 0.31566 0.33274 0.37666 0.38958 0.39968 0.42473 0.42992 0.44000 0.44850 0.48395 0.55137 0.57477 0.59963 0.60564 0.67220 0.79472 0.89725 0.91685 0.95131 0.95997 1.04665 1.07094 1.07298 1.14309 1.19399 1.19934 1.20447 1.24471 1.41228 22.33389 22.56523 22.56615 22.66105 22.68664 22.72728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.549145 -0.549147 0.327035 0.327047 -0.696436 -0.696435 0.231531 0.231521 0.231534 0.231516 0.231369 0.224121 0.231368 0.224120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C -0.086093 -0.086096 0.327035 0.327047 -0.240946 -0.240947 0.00000 9.25333757e-06 2.32449674e-01 4.79064926e-05 8.63149381e+01 -2.42856052e-06 7.12530213e+01 5.73755430e-04 -4.86829716e-04 3.61429312e+01 -8.0285 0.0002 0.0004 0.0008 12.9171 18.9508 66.0141 253.3925 279.5781 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 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 65.9111 253.3925 279.5773 410.8346 458.4460 622.8286 648.9540 743.3585 752.6516 764.5069 874.0446 899.1751 916.1186 924.0550 933.3484 1023.3809 1080.1130 1156.8533 1173.3463 1184.2742 1230.2475 1256.9686 1406.8070 1427.5115 1435.6661 1453.1476 1661.7915 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