Gaussian 09 GINC-KIMIK2069 CBGUSER 000118158 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 74.06020000000001 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21508.inp" -scrdir="/scratch/" chk=000118158.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 4 5 14 3 4 6 7 5 8 9 10 11 12 13 15 16 17 1.4973 1.4983 1.0259 1.5493 1.5557 1.5273 1.1137 1.5439 1.1008 1.1021 1.1104 1.1038 1.1041 1.1108 1.096 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 4 4 6 2 2 2 5 5 8 1 1 1 2 2 10 1 1 1 3 3 12 2 2 2 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 14 14 4 6 7 6 7 7 5 8 9 8 9 9 2 10 11 10 11 11 3 12 13 12 13 13 15 16 17 16 17 17 105.5346 109.2316 109.2984 105.207 112.3436 109.3643 112.1111 109.0626 108.6632 106.0264 111.097 111.4368 111.2981 110.9474 106.1267 108.269 107.4222 111.1814 110.2503 112.8283 106.7599 107.7258 111.2286 107.4834 112.5251 110.7741 107.0119 111.3365 111.8382 111.3878 107.3758 107.2338 107.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 5 14 14 14 4 4 4 14 14 14 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 2 2 2 8 8 8 9 9 9 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 2 10 11 2 10 11 3 12 13 3 12 13 5 8 9 5 8 9 5 8 9 1 10 11 1 10 11 1 10 11 15 16 17 15 16 17 15 16 17 1 12 13 1 12 13 1 12 13 25.3188 -93.7338 149.7966 -92.0855 148.862 32.3923 -27.2377 -150.9912 92.1737 90.1214 -33.6321 -150.4672 -3.0381 -124.0943 117.7853 -125.277 113.6669 -4.4535 113.9805 -7.0756 -125.196 -13.632 103.6174 -137.1224 108.7571 -133.9935 -14.7334 -130.8559 -13.6066 105.6536 -59.6831 60.4451 -179.3253 -177.9189 -57.7907 62.4389 61.4625 -178.4093 -58.1797 18.693 141.6557 -98.6031 139.6193 -97.418 22.3232 -102.4466 20.5162 140.2574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 1711 NPrTT= 8415 LenC2= 1702 LenP2D= 6595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.65D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00331 0.00423 0.01945 0.02271 0.03624 0.04177 0.04334 0.04976 0.05084 0.05358 0.05462 0.05571 0.05846 0.05943 0.06396 0.06997 0.08058 0.08714 0.09315 0.10011 0.11155 0.13761 0.15937 0.16001 0.16104 0.18677 0.21521 0.23293 0.25816 0.27113 0.29526 0.31013 0.32227 0.32378 0.32764 0.33010 0.33305 0.33439 0.33648 0.33829 0.34136 0.34219 0.35468 0.42937 RFO step: Lambda=-6.62857630D-08. 1 2 3 0.00271530 0.00000363 0.00000000 0.00000557 0.00000482 0.00000482 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.82280 2.81956 1.95023 2.96287 2.98303 2.91893 2.09249 2.94734 2.08829 2.09295 2.09099 2.08773 2.08552 2.09232 2.09043 2.09369 2.09081 1.81540 1.93057 1.92392 1.81209 1.96616 1.91383 1.96969 1.90669 1.89371 1.82428 1.96110 1.91468 1.96769 1.91840 1.87759 1.88145 1.89160 1.92578 1.91937 1.96413 1.88053 1.84542 1.93307 1.89282 1.98494 1.92368 1.88239 1.94494 1.93002 1.94570 1.87761 1.88104 1.88173 0.55349 -1.52331 2.70463 -1.51194 2.69444 0.63921 -0.67219 -2.83000 1.39075 1.39780 -0.76000 -2.82244 -0.18448 -2.32378 1.87169 -2.32111 1.82277 -0.26494 1.85122 -0.28808 -2.37580 -0.21914 1.83987 -2.34671 1.91516 -2.30902 -0.21241 -2.25983 -0.20083 1.89578 -1.00514 1.08238 -3.10760 -3.05044 -0.96292 1.13028 1.11717 -3.07850 -0.98529 0.53103 2.65577 -1.51120 2.66603 -1.49242 0.62379 -1.52260 0.60214 2.71835 -0.00008 -0.00003 0.00000 -0.00005 0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00020 -0.00041 -0.00013 -0.00020 0.00021 -0.00009 0.00002 -0.00005 -0.00005 0.00003 0.00008 -0.00003 -0.00002 0.00009 -0.00004 -0.00006 -0.00004 0.00031 0.00036 0.00012 -0.00002 0.00018 -0.00025 0.00027 -0.00023 0.00002 -0.00035 0.00003 0.00001 0.00023 -0.00010 0.00016 0.00015 0.00025 0.00015 -0.00019 -0.00022 -0.00012 -0.00021 0.00020 0.00010 0.00001 -0.00009 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00005 -0.00001 -0.00207 -0.00207 -0.00216 -0.00256 -0.00256 -0.00265 -0.00018 -0.00018 -0.00035 0.00047 0.00047 0.00030 -0.00336 -0.00342 -0.00365 -0.00378 -0.00384 -0.00407 -0.00375 -0.00381 -0.00404 0.00347 0.00375 0.00332 0.00383 0.00411 0.00368 0.00387 0.00416 0.00372 -0.00013 -0.00007 -0.00007 -0.00042 -0.00036 -0.00036 -0.00032 -0.00026 -0.00026 0.00227 0.00239 0.00232 0.00220 0.00232 0.00225 0.00249 0.00261 0.00254 -0.00012 0.00010 0.00002 -0.00019 0.00011 -0.00012 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00007 -0.00001 -0.00003 -0.00001 0.00027 -0.00005 0.00027 0.00016 0.00020 -0.00003 0.00003 -0.00030 -0.00007 0.00001 0.00013 0.00023 -0.00030 -0.00008 0.00001 -0.00010 -0.00004 0.00013 0.00000 0.00005 -0.00004 -0.00005 0.00015 0.00034 -0.00013 -0.00024 -0.00004 -0.00001 0.00012 0.00004 -0.00004 -0.00007 -0.00005 -0.00057 -0.00049 -0.00050 -0.00101 -0.00093 -0.00093 0.00033 0.00044 0.00020 0.00055 0.00065 0.00041 -0.00033 -0.00005 -0.00030 -0.00059 -0.00031 -0.00056 -0.00061 -0.00033 -0.00059 0.00057 0.00047 0.00044 0.00094 0.00083 0.00081 0.00066 0.00056 0.00054 0.00005 0.00007 0.00012 -0.00032 -0.00030 -0.00025 0.00009 0.00011 0.00016 -0.00006 0.00002 -0.00031 -0.00006 0.00002 -0.00031 -0.00029 -0.00021 -0.00054 -0.00033 -0.00032 -0.00011 -0.00038 0.00032 -0.00021 0.00003 -0.00004 -0.00007 0.00003 0.00012 -0.00002 -0.00003 0.00016 -0.00005 -0.00010 -0.00005 0.00058 0.00030 0.00038 0.00016 0.00038 -0.00029 0.00030 -0.00053 -0.00004 -0.00032 0.00015 0.00024 -0.00007 -0.00018 0.00018 0.00007 0.00021 0.00027 -0.00020 -0.00018 -0.00016 -0.00025 0.00035 0.00043 -0.00012 -0.00032 -0.00005 0.00000 0.00015 0.00003 -0.00002 -0.00012 -0.00006 -0.00264 -0.00256 -0.00265 -0.00357 -0.00349 -0.00358 0.00015 0.00025 -0.00015 0.00101 0.00112 0.00072 -0.00369 -0.00348 -0.00396 -0.00436 -0.00415 -0.00463 -0.00436 -0.00414 -0.00462 0.00404 0.00422 0.00376 0.00477 0.00495 0.00449 0.00453 0.00472 0.00426 -0.00008 0.00000 0.00005 -0.00074 -0.00066 -0.00061 -0.00023 -0.00015 -0.00010 0.00222 0.00241 0.00201 0.00215 0.00234 0.00194 0.00220 0.00239 0.00200 2.82247 2.81924 1.95012 2.96249 2.98335 2.91872 2.09252 2.94731 2.08822 2.09299 2.09111 2.08771 2.08549 2.09248 2.09038 2.09359 2.09077 1.81598 1.93087 1.92430 1.81225 1.96654 1.91354 1.96998 1.90615 1.89367 1.82396 1.96125 1.91492 1.96762 1.91822 1.87777 1.88153 1.89180 1.92606 1.91917 1.96394 1.88037 1.84517 1.93342 1.89325 1.98482 1.92336 1.88234 1.94494 1.93017 1.94573 1.87759 1.88092 1.88167 0.55085 -1.52588 2.70198 -1.51550 2.69096 0.63563 -0.67205 -2.82974 1.39060 1.39881 -0.75889 -2.82173 -0.18817 -2.32725 1.86774 -2.32548 1.81863 -0.26957 1.84686 -0.29222 -2.38042 -0.21510 1.84409 -2.34295 1.91993 -2.30407 -0.20792 -2.25530 -0.19611 1.90004 -1.00522 1.08238 -3.10754 -3.05118 -0.96359 1.12967 1.11694 -3.07865 -0.98539 0.53325 2.65818 -1.50919 2.66818 -1.49008 0.62574 -1.52039 0.60453 2.72035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.009186 0.002715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686958e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 4 5 14 3 4 6 7 5 8 9 10 11 12 13 15 16 17 1.4938 1.492 1.032 1.5679 1.5785 1.5446 1.1073 1.5597 1.1051 1.1075 1.1065 1.1048 1.1036 1.1072 1.1062 1.1079 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 3 4 4 6 2 2 2 5 5 8 1 1 1 2 2 10 1 1 1 3 3 12 2 2 2 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 14 14 4 6 7 6 7 7 5 8 9 8 9 9 2 10 11 10 11 11 3 12 13 12 13 13 15 16 17 16 17 17 104.0148 110.6135 110.2324 103.8253 112.6528 109.6541 112.8547 109.245 108.5017 104.5236 112.3629 109.7033 112.7403 109.9159 107.5778 107.7994 108.3805 110.3392 109.9716 112.5362 107.7462 105.7348 110.7565 108.4506 113.7287 110.2189 107.8532 111.4367 110.5821 111.4805 107.5791 107.7754 107.8151 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 5 5 5 14 14 14 4 4 4 14 14 14 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 2 2 2 8 8 8 9 9 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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 2 10 11 2 10 11 3 12 13 3 12 13 5 8 9 5 8 9 5 8 9 1 10 11 1 10 11 1 10 11 15 16 17 15 16 17 15 16 17 1 12 13 1 12 13 1 12 31.7127 -87.2795 154.964 -86.6275 154.3803 36.6238 -38.5139 -162.1469 79.6841 80.088 -43.545 -161.714 -10.5699 -133.1426 107.2402 -132.9901 104.4373 -15.18 106.0669 -16.5058 -136.123 -12.5557 105.4165 -134.4567 109.7308 -132.297 -12.1702 -129.4787 -11.5065 108.6202 -57.5903 62.0158 -178.0521 -174.7776 -55.1715 64.7605 64.009 -176.3849 -56.4528 30.426 152.1644 -86.5854 152.7522 -85.5094 35.7408 -87.2384 34.5 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.474342 0.000000 2.457061 1.549331 0.000000 1.497258 1.555705 2.466804 0.000000 1.498304 2.470800 1.543907 2.385021 0.000000 3.475187 1.527255 2.555782 2.557609 3.626648 0.000000 3.285378 1.113661 2.187438 2.189097 3.173546 2.159005 0.000000 3.328381 2.199967 1.100765 3.252135 2.197703 3.255184 2.318477 0.000000 3.075858 2.205226 1.102057 3.211261 2.194258 2.563777 2.964347 1.760716 0.000000 2.114323 2.202054 3.091882 1.110405 2.895326 3.385223 2.317108 3.598502 4.023631 0.000000 2.157418 2.229580 3.348616 1.103800 3.314996 2.607729 2.869207 4.218017 3.880986 1.777145 0.000000 2.159126 3.372504 2.215536 3.320023 1.104063 4.277095 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.15952 0.83082 0.85236 0.75212 1.08459 0.96373 0.95281 0.34365 0.19011 0.11931 1.17436 0.81416 0.73017 0.52529 0.87047 0.84108 0.89899 0.03612 0.02566 0.12832 1.17431 0.81421 0.72816 0.61206 0.85939 0.88797 0.91774 0.07911 0.15684 0.23499 1.17437 0.81421 0.73336 0.64226 0.81794 0.89587 0.90709 0.11479 0.14241 0.25130 1.17436 0.81426 0.73394 0.61940 0.89946 0.79062 0.93202 0.13509 0.08936 0.26426 1.17425 0.81429 0.72894 0.68286 0.89336 0.92324 0.90085 0.17579 0.25885 0.20119 0.51680 0.25859 0.51717 0.25836 0.51700 0.26539 0.51656 0.26614 0.51682 0.25561 0.51693 0.25803 0.51572 0.26881 0.51165 0.23736 0.51559 0.26066 0.51498 0.27292 0.51605 0.26438 1.3896 -0.9370 -0.3918 1.7212 -42.8952 -39.2188 -35.9891 3.4509 0.4171 -0.1372 -3.5275 0.1489 3.3786 3.4509 0.4171 -0.1372 3.9979 -0.3355 6.4306 2.8858 -7.3911 4.5043 -4.8533 1.0840 2.6947 -0.9071 -475.2810 -249.1371 -101.5597 9.8671 -1.3498 -0.4939 4.9884 3.9671 2.7371 -121.2416 -91.0308 -55.9144 4.7542 -1.1091 -2.9139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.482891 0.000000 2.433293 1.567882 0.000000 1.493763 1.578550 2.476475 0.000000 1.492047 2.473319 1.559667 2.353088 0.000000 3.515597 1.544631 2.590296 2.602256 3.710678 0.000000 3.281325 1.107298 2.202774 2.206851 3.110318 2.167373 0.000000 3.379764 2.235595 1.105076 3.336486 2.232991 3.236655 2.379384 0.000000 2.913007 2.203593 1.107542 3.124034 2.199103 2.585061 3.015866 1.785243 0.000000 2.120863 2.215703 3.110536 1.106504 2.812756 3.411020 2.330857 3.728506 3.968976 0.000000 2.144541 2.247030 3.344196 1.104777 3.301461 2.645289 2.901347 4.274774 3.755269 1.786081 0.000000 2.147392 3.432463 2.244062 3.324506 1.103612 4.473429 4.138840 2.794223 2.457717 3.848070 4.148256 0.000000 2.120801 2.941077 2.202753 2.741709 1.107210 4.388368 3.221459 2.452300 3.084999 2.759956 3.799248 1.786927 0.000000 1.032018 2.914638 2.802222 2.093289 2.087173 3.538847 3.895918 3.859352 2.888918 2.954874 2.328624 2.360487 2.968061 0.000000 4.363675 2.204208 2.841390 3.566972 4.240561 1.106207 2.550807 3.181231 2.660511 4.304383 3.738167 4.910774 4.889136 4.387078 0.000000 3.386740 2.194684 2.863981 2.820768 3.759099 1.107931 3.094500 3.716024 2.520128 3.828325 2.653241 4.324374 4.636147 3.086694 1.786483 0.000000 4.104245 2.204914 3.557020 2.909831 4.539597 1.106412 2.502619 4.155446 3.676304 3.531589 2.645367 5.389927 5.108892 4.167748 1.787494 1.789338 0.000000 5.7619678 3.0732441 2.3769891 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1711 NPrTT= 8415 LenC2= 1702 LenP2D= 6584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.23D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -251.354370308453 -251.398894033477 -0.044523725024 -251.510157896402 -0.111263862925 -251.510485816484 -0.000327920082 -251.512121204550 -0.001635388066 -251.512148110918 -0.000026906368 -251.512151794006 -0.000003683088 -251.512244148300 -0.000092354294 -251.512244409344 -0.000000261045 -251.512244411451 -0.000000002106 -251.512244418665 -0.000000007214 -251.512244419081 -0.000000000416 -251.512244419082 -0.000000000001 -251.512244419082 0.000000000000 -251.512244419 14 2.503043247009e+02 -1.092536788090e+03 3.364410570453e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6741429. IVT= 39740 IEndB= 39740 NGot= 402653184 MDV= 396821539 LenX= 396821539 LenY= 396814374 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46718203e-01 -3.68645355e-01 -1.54163268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005514153 -0.003501648 -0.006007236 0.004360401 0.001330023 0.007782337 0.000175645 -0.007469151 0.002374833 -0.010823840 0.005618015 0.008964718 -0.012230590 0.004444415 0.005956901 0.005599546 -0.000310471 0.001032943 -0.000097692 0.000460751 -0.004068944 -0.000610855 -0.002237245 0.002235844 0.002280845 0.000749793 -0.003213262 0.002035510 -0.000775689 -0.000614381 -0.000670568 -0.000153286 -0.001971339 -0.001096495 0.001998993 -0.000919570 0.002007911 -0.001565000 -0.000999350 -0.000779083 0.001231297 -0.005586936 0.003799611 -0.005673748 0.000585275 -0.003431478 0.000127604 -0.006936234 0.003966978 0.005725349 0.001384400 0.012230590 0.004304309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -251.514879383963 -251.514923311646 -0.000043927683 -251.514922939548 0.000000372098 -251.514923586479 -0.000000646931 -251.514923592810 -0.000000006332 -251.514923594005 -0.000000001194 -251.514923594031 -0.000000000027 -251.514923594030 0.000000000001 -251.514923594 8 2.501540330658e+02 -1.090299491972e+03 3.354133434920e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6741275. IVT= 39740 IEndB= 39740 NGot= 402653184 MDV= 396821539 LenX= 396821539 LenY= 396814374 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= 3403 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 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 -13.972765 -9.910103 -9.906931 -9.896824 -9.886052 -9.881781 -0.825600 -0.697808 -0.649207 -0.596649 -0.532241 -0.494098 -0.441358 -0.418357 -0.377875 -0.368704 -0.344883 -0.343568 -0.317318 -0.299855 -0.281710 -0.280334 -0.271880 -0.165974 0.063037 0.094420 0.108786 0.115017 0.118699 0.131174 0.135890 0.147237 0.169677 0.171603 0.183239 0.194123 0.202830 0.215594 0.223408 0.230595 0.245890 0.291612 0.295995 0.318624 0.322220 0.336960 0.351408 0.384578 0.392602 0.407786 0.423424 0.429824 0.442818 0.463630 0.491337 0.524067 0.589131 0.706500 0.753557 0.806416 0.884754 0.928708 0.951436 0.984833 0.991178 1.032060 1.066869 1.071457 1.090126 1.137843 1.151968 1.157410 1.195083 1.298771 1.486487 1.512107 22.473733 22.574060 22.613388 22.652887 22.684094 31.503605 22.049473 15.958797 15.958595 15.959805 15.957841 15.957329 1.650741 1.473134 1.440709 1.432881 1.379457 1.334966 1.111297 0.953205 1.040746 1.083598 1.179123 1.146352 1.325572 1.186591 1.287740 1.310969 1.179806 1.718289 1.092180 1.066647 1.086606 1.117794 1.275578 1.229732 1.183205 1.072851 1.156097 1.111923 1.231729 1.402884 1.372208 1.084302 1.272111 1.237183 0.988473 1.369186 1.377878 1.478534 1.500614 1.539582 1.589675 1.765619 2.277632 2.057373 2.118875 2.159277 1.920161 2.090157 2.111564 1.948948 1.873853 2.297384 2.259816 2.282424 3.047494 3.014630 3.026271 3.047325 3.050153 2.810467 2.622240 2.593307 2.606222 2.630101 2.688068 2.717169 2.632685 2.659645 3.022862 3.515342 57.415694 57.407464 57.398255 57.389634 57.370832 80.073846 2.501540330658D+02 PT347.600S Tue Oct 3 14:04:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.249034 -0.044632 -0.464771 -0.493606 -0.452786 -0.753623 0.224606 0.224468 0.217601 0.217304 0.227567 0.225043 0.215468 0.250987 0.223748 0.212097 0.219564 0.00000 -9.88178 -0.82560 -0.69781 -0.64921 -0.59665 -0.53224 -0.49410 -0.44136 -0.41836 -0.37788 -0.36870 -0.34488 -0.34357 -0.31732 -0.29985 -0.28171 -0.28033 -0.27188 -0.16597 0.06304 0.09442 0.10879 0.11502 0.11870 0.13117 0.13589 0.14724 0.16968 0.17160 0.18324 0.19412 0.20283 0.21559 0.22341 0.23059 0.24589 0.29161 0.29600 0.31862 0.32222 0.33696 0.35141 0.38458 0.39260 0.40779 0.42342 0.42982 0.44282 0.46363 0.49134 0.52407 0.58913 0.70650 0.75356 0.80642 0.88475 0.92871 0.95144 0.98483 0.99118 1.03206 1.06687 1.07146 1.09013 1.13784 1.15197 1.15741 1.19508 1.29877 1.48649 1.51211 22.47373 22.57406 22.61339 22.65289 22.68409 31.50360 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 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 -13.97276 -9.91010 -9.90693 -9.89682 -9.88605 -9.88178 -0.82560 -0.69781 -0.64921 -0.59665 -0.53224 -0.49410 -0.44136 -0.41836 -0.37788 -0.36870 -0.34488 -0.34357 -0.31732 -0.29985 -0.28171 -0.28033 -0.27188 -0.16597 0.06304 0.09442 0.10879 0.11502 0.11870 0.13117 0.13589 0.14724 0.16968 0.17160 0.18324 0.19412 0.20283 0.21559 0.22341 0.23059 0.24589 0.29161 0.29600 0.31862 0.32222 0.33696 0.35141 0.38458 0.39260 0.40779 0.42342 0.42982 0.44282 0.46363 0.49134 0.52407 0.58913 0.70650 0.75356 0.80642 0.88475 0.92871 0.95144 0.98483 0.99118 1.03206 1.06687 1.07146 1.09013 1.13784 1.15197 1.15741 1.19508 1.29877 1.48649 1.51211 22.47373 22.57406 22.61339 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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 1.15950 0.83086 0.85019 0.74668 1.08963 0.98159 0.93489 0.32501 0.21088 0.10343 1.17440 0.81417 0.72906 0.53688 0.85996 0.83398 0.89871 0.03364 0.03851 0.12183 1.17435 0.81422 0.72756 0.61953 0.85114 0.88217 0.91246 0.08046 0.16078 0.23418 1.17438 0.81422 0.73282 0.64875 0.82076 0.89172 0.90336 0.12217 0.13847 0.25303 1.17437 0.81425 0.73412 0.62713 0.89464 0.79980 0.92447 0.13432 0.10405 0.25456 1.17428 0.81432 0.72721 0.69578 0.88497 0.91678 0.89496 0.17287 0.25417 0.20750 0.51893 0.25810 0.51443 0.26999 0.51455 0.27628 0.51733 0.26330 0.51637 0.25647 0.51674 0.25095 0.51623 0.27018 0.50763 0.24181 0.51126 0.26851 0.51059 0.28249 0.51165 0.27135 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.232647 -0.041132 -0.456851 -0.499665 -0.461714 -0.742856 0.222977 0.215581 0.209163 0.219371 0.227161 0.232309 0.213588 0.250567 0.220228 0.206920 0.217000 0.00000 5.04757845e-01 -3.66061589e-01 -9.10848093e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2830 -0.9304 -0.2315 1.6017 -42.8340 -39.5001 -36.0072 3.5206 -0.0376 0.1899 -3.3869 -0.0530 3.4399 3.5206 -0.0376 0.1899 3.4140 0.0242 6.7306 2.9449 -7.5124 5.7017 -4.5823 1.1263 3.8678 -1.6989 -488.1408 -246.2111 -99.8240 10.2520 -2.7460 -1.1030 5.5114 2.4222 3.9816 -122.5862 -94.0846 -56.0969 6.9839 -2.0079 -2.6495 0 -251.5149236 4.404E-9 4.573E-5 -2.5181031,-0.0393846,2.5574877,2.6174478,-0.0279572,0.1411493 C01 [X(C5H11N1)] 0.5047578 -0.3660616 -0.0910848 @ 0.000093190 -0.000031447 0.000095768 -0.000001740 -0.000112177 -0.000042875 0.000105854 0.000007188 0.000019354 -0.000046339 0.000019719 -0.000119404 -0.000061905 0.000084830 -0.000105077 -0.000038968 0.000009700 0.000022459 -0.000015140 0.000000152 0.000008871 -0.000048898 0.000006418 -0.000044671 -0.000019210 0.000004369 -0.000022124 -0.000014450 0.000000473 0.000051510 0.000024000 -0.000001411 0.000057319 0.000017284 0.000000316 -0.000003072 -0.000016356 -0.000022153 0.000031440 0.000006804 0.000051891 -0.000000747 -0.000011173 0.000004487 -0.000002562 0.000028200 0.000009486 0.000035495 -0.000001154 -0.000031842 0.000018316 74.06020000000001 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000118158 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22016.inp" -scrdir="/scratch/" chk=000118158-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 000118158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 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 (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| 0.000528 0.000145 0.056728 0.026112 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.785805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 253.2171856067 82 188 82 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.482891 0.000000 2.433293 1.567882 0.000000 1.493763 1.578550 2.476475 0.000000 1.492046 2.473320 1.559667 2.353087 0.000000 3.515597 1.544630 2.590297 2.602256 3.710678 0.000000 3.281325 1.107298 2.202775 2.206851 3.110319 2.167373 0.000000 3.379764 2.235595 1.105076 3.336485 2.232992 3.236655 2.379384 0.000000 2.913007 2.203593 1.107543 3.124033 2.199104 2.585062 3.015867 1.785244 0.000000 2.120863 2.215703 3.110536 1.106504 2.812756 3.411019 2.330856 3.728505 3.968975 0.000000 2.144541 2.247031 3.344196 1.104777 3.301461 2.645289 2.901347 4.274775 3.755268 1.786081 0.000000 2.147391 3.432463 2.244062 3.324505 1.103611 4.473429 4.138840 2.794223 2.457717 3.848069 4.148256 0.000000 2.120801 2.941077 2.202752 2.741709 1.107210 4.388368 3.221459 2.452300 3.084999 2.759956 3.799248 1.786927 0.000000 1.032018 2.914638 2.802222 2.093289 2.087173 3.538847 3.895919 3.859352 2.888917 2.954874 2.328624 2.360486 2.968061 0.000000 4.363675 2.204208 2.841390 3.566972 4.240561 1.106207 2.550808 3.181232 2.660511 4.304382 3.738168 4.910774 4.889136 4.387079 0.000000 3.386740 2.194684 2.863981 2.820768 3.759099 1.107931 3.094500 3.716024 2.520127 3.828325 2.653241 4.324373 4.636147 3.086694 1.786483 0.000000 4.104246 2.204914 3.557021 2.909831 4.539598 1.106412 2.502618 4.155446 3.676305 3.531589 2.645367 5.389927 5.108892 4.167748 1.787494 1.789339 0.000000 C5H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,3,5,4,2,1/rA:17NCCCCCHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 5.7619691 3.0732434 2.3769888 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= 1711 NPrTT= 8415 LenC2= 1702 LenP2D= 6584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.23D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -251.363571699077 -251.406689165462 -0.043117466385 -251.513056690363 -0.106367524901 -251.513321020035 -0.000264329672 -251.514979977313 -0.001658957278 -251.515002142784 -0.000022165471 -251.515005872530 -0.000003729745 -251.514885202647 0.000120669883 -251.514885415860 -0.000000213214 -251.514885406974 0.000000008887 -251.514885422929 -0.000000015955 -251.514885423054 -0.000000000126 -251.514885423085 -0.000000000031 -251.514885423089 -0.000000000003 -251.514885423 14 2.501542093670e+02 -1.090299739548e+03 3.354134591513e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6741415. IVT= 39880 IEndB= 39880 NGot= 402653184 MDV= 396821399 LenX= 396821399 LenY= 396814234 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= 3403 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6739117. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.58D-15 1.85D-09 XBig12= 4.91D+01 1.68D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.58D-15 1.85D-09 XBig12= 3.03D+00 4.64D-01. 51 vectors produced by pass 2 Test12= 2.58D-15 1.85D-09 XBig12= 4.88D-03 7.98D-03. 51 vectors produced by pass 3 Test12= 2.58D-15 1.85D-09 XBig12= 4.06D-07 7.64D-05. 18 vectors produced by pass 4 Test12= 2.58D-15 1.85D-09 XBig12= 9.72D-12 3.28D-07. 2 vectors produced by pass 5 Test12= 2.58D-15 1.85D-09 XBig12= 3.78D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 224 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.104 2.163 58.216 -0.428 0.108 53.664 89.678 2.639 89.642 -2.186 1.306 89.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT231.700S Tue Oct 3 14:05:50 2017 -13.97273 -9.91009 -9.90692 -9.89682 -9.88605 -9.88179 -0.82558 -0.69782 -0.64920 -0.59665 -0.53224 -0.49410 -0.44135 -0.41835 -0.37787 -0.36871 -0.34489 -0.34357 -0.31731 -0.29985 -0.28171 -0.28034 -0.27188 -0.16596 0.06305 0.09442 0.10881 0.11501 0.11871 0.13118 0.13590 0.14724 0.16969 0.17160 0.18324 0.19412 0.20284 0.21560 0.22343 0.23060 0.24590 0.29162 0.29601 0.31864 0.32223 0.33698 0.35144 0.38459 0.39261 0.40780 0.42348 0.42984 0.44282 0.46362 0.49133 0.52407 0.58912 0.70650 0.75362 0.80643 0.88476 0.92872 0.95145 0.98485 0.99119 1.03206 1.06686 1.07146 1.09013 1.13784 1.15198 1.15742 1.19509 1.29878 1.48646 1.51211 22.47374 22.57406 22.61339 22.65289 22.68410 31.50363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.232712 -0.041357 -0.456701 -0.499424 -0.461571 -0.742818 0.223011 0.215569 0.209118 0.219327 0.227095 0.232262 0.213538 0.250509 0.220232 0.206919 0.217004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C 0.017797 0.181654 -0.032015 -0.053002 -0.015770 -0.098664 0.00000 -4.79651832e-01 3.82980066e-01 -1.43701450e-01 6.31039448e+01 2.16335480e+00 5.82159923e+01 -4.27610481e-01 1.08061154e-01 5.36641226e+01 -36.3150 -8.6036 -0.0004 0.0007 0.0007 7.6428 40.8105 234.9910 262.2062 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 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 35.3800 234.9811 262.1943 333.0029 389.8882 580.9772 653.4685 717.3681 775.6211 845.6409 893.3044 912.5015 928.8834 967.5477 987.5347 1030.5921 1069.9176 1098.5554 1141.6494 1183.5187 1196.3030 1255.3369 1276.2379 1294.3863 1305.3832 1328.1127 1335.5145 1386.9360 1421.0881 1464.3243 1465.3907 1473.1401 1475.4784 1479.0793 2962.8952 2983.8348 2986.9077 2989.0632 3001.4784 3052.6025 3057.7527 3063.4494 3066.5343 3075.0876 3406.9961 2.1700 1.4311 1.2204 2.0160 2.0830 2.0269 2.8755 1.7336 2.5840 1.8180 2.4024 1.3636 2.3624 2.1108 1.2561 2.1224 1.4369 3.9575 2.0303 1.3131 1.5226 1.2427 1.4108 1.2826 1.1977 1.3695 1.3840 1.2085 1.1329 1.0875 1.0733 1.0822 1.0712 1.0455 1.0357 1.0715 1.0613 1.0670 1.0768 1.0999 1.1009 1.0997 1.1002 1.1031 1.0749 0.0016 0.0466 0.0494 0.1317 0.1866 0.4031 0.7235 0.5256 0.9159 0.7660 1.1295 0.6690 1.2010 1.1643 0.7217 1.3281 0.9691 2.8139 1.5591 1.0836 1.2838 1.1538 1.3539 1.2661 1.2024 1.4233 1.4544 1.3697 1.3480 1.3739 1.3580 1.3837 1.3740 1.3475 5.3570 5.6207 5.5785 5.6167 5.7157 6.0387 6.0648 6.0807 6.0959 6.1460 7.3515 0.7318 6.8326 3.2243 2.8292 0.9256 1.5299 4.1777 156.3594 12.9768 7.1827 0.1022 3.8813 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