Gaussian 09 GINC-KIMIK2076 CBGUSER 000095423 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:7,8,5,6,3,2,4,1/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s2;s3;s3;s4;s5;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-791.inp" -scrdir="/scratch/" chk=000095423.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 000095423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 4 6 17 3 5 7 9 4 10 11 8 12 6 13 14 15 16 18 19 20 21 22 23 1.4678 1.4626 1.0197 1.5344 1.5329 1.5263 1.0982 1.5354 1.0985 1.0972 1.5278 1.0979 1.5273 1.098 1.0965 1.0969 1.0955 1.0953 1.095 1.0951 1.0957 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 6 3 3 3 5 5 7 2 2 2 4 4 10 1 1 1 3 3 8 2 2 2 6 6 13 1 1 1 5 5 15 2 2 2 18 18 19 4 4 4 21 21 22 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 7 7 7 7 7 7 8 8 8 8 8 8 6 17 17 5 7 9 7 9 9 4 10 11 10 11 11 3 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 111.6407 109.5768 109.2724 109.8311 111.0702 108.3899 111.0328 108.4266 107.9961 111.2344 109.6994 109.5518 109.8796 109.6757 106.6928 110.7709 109.0488 109.2326 110.517 109.2501 107.9656 111.2211 109.9612 109.9694 109.3532 109.4006 106.8315 111.4765 110.1375 108.8162 110.2852 109.0497 106.9508 111.3824 110.7358 110.7339 108.0029 107.9961 107.8555 111.0376 111.5793 110.6189 107.9735 107.5989 107.8745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 17 17 17 4 4 4 17 17 17 5 5 5 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 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 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 3 8 12 3 8 12 5 15 16 5 15 16 4 10 11 4 10 11 4 10 11 6 13 14 6 13 14 6 13 14 18 19 20 18 19 20 18 19 20 1 8 12 1 8 12 1 8 12 21 22 23 21 22 23 21 22 23 1 15 16 1 15 16 1 15 16 -58.9323 179.2296 61.4505 179.8716 58.0335 -59.7456 59.0099 -63.7479 179.3149 -179.6173 57.6249 -59.3122 -52.9175 68.8593 -174.3381 -176.1342 -54.3574 62.4452 65.3765 -172.8466 -56.044 52.5835 -68.6985 173.9306 175.8221 54.5402 -62.8307 -65.6879 173.0302 55.6593 61.2523 -178.5404 -58.9452 -61.2716 58.9358 178.5309 179.9788 -59.8138 59.7813 56.1759 177.1491 -64.1964 -65.4961 55.4771 174.1316 177.5241 -61.5027 57.1517 -59.8377 60.67 -179.2328 178.1706 -61.3217 58.7755 58.7373 179.245 -60.6578 -55.8814 66.7916 -176.0491 65.7555 -171.5715 -54.4122 -177.5605 -54.8875 62.2718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 3038 LenP2D= 11099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00417 0.00553 0.00613 0.00739 0.01274 0.02323 0.02973 0.03839 0.04082 0.04499 0.04623 0.04759 0.04906 0.05118 0.05497 0.05563 0.05583 0.05640 0.05712 0.06109 0.06531 0.07361 0.08045 0.08187 0.08957 0.09028 0.09371 0.12184 0.13857 0.14640 0.15830 0.15996 0.16000 0.16032 0.16042 0.16174 0.16610 0.18010 0.20312 0.27425 0.27734 0.28272 0.29096 0.29926 0.30219 0.33233 0.33786 0.33877 0.33906 0.34003 0.34070 0.34078 0.34126 0.34182 0.34193 0.34199 0.34237 0.34259 0.34691 0.35088 0.36179 0.43962 RFO step: Lambda=-7.90998020D-07. 1 2 3 0.00134176 0.00000250 0.00000000 0.00000312 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.80791 2.79870 1.94582 2.92987 2.92895 2.91627 2.10347 2.92309 2.09602 2.09482 2.90694 2.12354 2.91592 2.09405 2.09410 2.11918 2.09013 2.09227 2.09083 2.09083 2.09286 2.08814 2.08822 1.98253 1.94738 1.95913 1.91175 1.94870 1.87975 1.95134 1.87753 1.89187 1.95438 1.90655 1.92052 1.89006 1.90955 1.88109 1.89270 1.91205 1.93598 1.95667 1.87152 1.89501 1.93810 1.90521 1.92327 1.89826 1.91605 1.88187 1.91227 1.96289 1.89507 1.89255 1.92430 1.87656 1.93138 1.94289 1.94297 1.88048 1.87995 1.88357 1.94392 1.92026 1.93318 1.88689 1.88061 1.89752 -1.04686 3.09572 1.00397 3.00059 0.85999 -1.23176 1.05915 -1.04698 -3.12145 -2.99437 1.18269 -0.89179 -0.94605 1.14755 -3.07383 -3.11714 -1.02354 1.03826 1.09102 -3.09856 -1.03676 0.93786 -1.15484 3.06478 3.10742 1.01472 -1.04884 -1.10061 3.08988 1.02632 1.07029 -3.12221 -1.01980 -1.07846 1.01223 3.11464 3.13809 -1.05441 1.04800 0.97948 3.09277 -1.11212 -1.12374 0.98955 3.06785 3.11353 -1.05636 1.02193 -1.05791 1.03413 3.13254 3.12318 -1.06797 1.03044 1.05876 -3.13240 -1.03399 -0.98349 1.16483 -3.06818 1.11335 -3.02153 -0.97135 -3.11462 -0.96630 1.08387 -0.00028 -0.00023 -0.00016 0.00001 -0.00003 0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00009 0.00001 -0.00003 -0.00001 0.00001 0.00006 0.00005 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00004 0.00009 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00002 -0.00008 0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00007 -0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00006 0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00006 0.00005 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00004 0.00004 -0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00005 -0.00003 0.00003 0.00004 -0.00003 0.00003 0.00004 -0.00003 -0.00118 -0.00117 -0.00070 0.00036 0.00022 0.00041 -0.00014 0.00036 -0.00020 -0.00026 -0.00017 -0.00022 0.00024 -0.00016 -0.00027 -0.00002 -0.00017 -0.00017 -0.00010 -0.00004 -0.00001 -0.00002 -0.00014 0.00075 0.00169 0.00171 0.00076 0.00000 -0.00024 -0.00008 -0.00033 -0.00014 0.00033 0.00048 -0.00072 0.00022 -0.00012 -0.00019 0.00047 0.00062 0.00020 -0.00034 -0.00021 -0.00075 -0.00004 0.00050 -0.00065 0.00008 0.00018 -0.00006 0.00049 0.00005 0.00080 -0.00027 -0.00025 -0.00085 0.00046 0.00011 0.00027 -0.00028 -0.00026 -0.00035 0.00001 0.00077 0.00005 -0.00002 -0.00018 -0.00067 0.00070 0.00045 0.00085 -0.00378 -0.00403 -0.00363 -0.00017 -0.00019 0.00031 0.00433 0.00430 0.00480 0.00206 0.00286 0.00249 0.00161 0.00241 0.00204 0.00193 0.00274 0.00237 -0.00172 -0.00211 -0.00195 -0.00122 -0.00161 -0.00145 -0.00164 -0.00204 -0.00188 0.00032 0.00034 0.00016 -0.00061 -0.00059 -0.00077 -0.00007 -0.00004 -0.00023 -0.00189 -0.00102 -0.00227 -0.00284 -0.00197 -0.00322 -0.00266 -0.00179 -0.00305 0.00011 0.00060 0.00030 -0.00067 -0.00018 -0.00048 0.00027 0.00076 0.00046 0.00101 0.00121 -0.00012 0.00166 0.00186 0.00053 0.00174 0.00193 0.00060 -0.00065 -0.00048 -0.00006 -0.00027 -0.00022 -0.00030 0.00003 -0.00031 0.00007 0.00027 0.00041 0.00028 -0.00022 0.00007 0.00026 0.00030 0.00028 0.00008 0.00019 0.00012 0.00008 0.00003 0.00024 0.00087 0.00041 0.00044 -0.00007 -0.00029 0.00035 -0.00020 0.00041 -0.00016 -0.00008 -0.00018 0.00023 0.00014 -0.00030 0.00020 0.00007 0.00049 0.00014 -0.00032 -0.00019 -0.00021 0.00003 -0.00009 0.00023 0.00018 -0.00042 0.00008 0.00009 0.00031 0.00025 -0.00022 -0.00031 -0.00014 -0.00034 -0.00011 -0.00011 0.00026 0.00024 0.00008 0.00020 -0.00006 -0.00002 -0.00010 -0.00007 0.00003 0.00093 0.00097 0.00082 -0.00077 -0.00072 -0.00088 -0.00117 -0.00116 -0.00134 0.00053 0.00054 0.00036 -0.00055 -0.00055 -0.00028 -0.00005 -0.00005 0.00022 0.00009 0.00010 0.00037 0.00038 0.00019 0.00002 -0.00018 -0.00036 -0.00054 -0.00023 -0.00042 -0.00060 -0.00016 -0.00012 -0.00017 0.00029 0.00032 0.00028 0.00000 0.00004 0.00000 -0.00027 0.00019 -0.00038 -0.00009 0.00037 -0.00019 -0.00024 0.00022 -0.00034 0.00006 0.00004 0.00003 -0.00015 -0.00018 -0.00018 0.00041 0.00039 0.00038 0.00070 0.00099 0.00052 0.00072 0.00102 0.00054 0.00068 0.00098 0.00051 -0.00184 -0.00165 -0.00076 0.00009 0.00000 0.00011 -0.00010 0.00005 -0.00013 0.00001 0.00024 0.00006 0.00003 -0.00008 -0.00001 0.00028 0.00011 -0.00009 0.00008 0.00008 0.00007 0.00001 0.00010 0.00163 0.00209 0.00215 0.00069 -0.00029 0.00011 -0.00028 0.00007 -0.00030 0.00025 0.00031 -0.00049 0.00035 -0.00042 0.00000 0.00053 0.00111 0.00035 -0.00067 -0.00040 -0.00096 -0.00001 0.00041 -0.00043 0.00026 -0.00024 0.00002 0.00058 0.00036 0.00105 -0.00050 -0.00056 -0.00099 0.00012 0.00000 0.00016 -0.00001 -0.00002 -0.00027 0.00021 0.00071 0.00003 -0.00011 -0.00025 -0.00063 0.00164 0.00142 0.00168 -0.00455 -0.00476 -0.00450 -0.00134 -0.00135 -0.00104 0.00486 0.00484 0.00516 0.00151 0.00231 0.00221 0.00156 0.00237 0.00227 0.00203 0.00283 0.00273 -0.00134 -0.00192 -0.00194 -0.00140 -0.00198 -0.00200 -0.00188 -0.00246 -0.00248 0.00016 0.00022 -0.00001 -0.00033 -0.00027 -0.00050 -0.00007 0.00000 -0.00023 -0.00216 -0.00083 -0.00264 -0.00293 -0.00160 -0.00341 -0.00290 -0.00157 -0.00339 0.00018 0.00064 0.00033 -0.00082 -0.00036 -0.00067 0.00069 0.00115 0.00084 0.00171 0.00221 0.00040 0.00238 0.00287 0.00107 0.00242 0.00291 0.00111 2.80608 2.79704 1.94507 2.92996 2.92896 2.91638 2.10337 2.92314 2.09589 2.09483 2.90718 2.12360 2.91595 2.09397 2.09409 2.11946 2.09024 2.09219 2.09091 2.09091 2.09293 2.08816 2.08832 1.98416 1.94948 1.96128 1.91245 1.94842 1.87986 1.95106 1.87760 1.89157 1.95462 1.90686 1.92003 1.89041 1.90914 1.88110 1.89324 1.91316 1.93633 1.95601 1.87113 1.89405 1.93809 1.90562 1.92285 1.89852 1.91581 1.88189 1.91285 1.96326 1.89612 1.89206 1.92374 1.87557 1.93150 1.94289 1.94314 1.88046 1.87994 1.88330 1.94413 1.92097 1.93321 1.88677 1.88037 1.89688 -1.04522 3.09714 1.00565 2.99605 0.85523 -1.23627 1.05781 -1.04833 -3.12249 -2.98951 1.18753 -0.88663 -0.94454 1.14987 -3.07162 -3.11558 -1.02117 1.04052 1.09305 -3.09573 -1.03403 0.93652 -1.15675 3.06285 3.10602 1.01274 -1.05084 -1.10249 3.08742 1.02384 1.07045 -3.12199 -1.01980 -1.07879 1.01196 3.11415 3.13802 -1.05441 1.04777 0.97733 3.09194 -1.11476 -1.12666 0.98795 3.06444 3.11063 -1.05793 1.01855 -1.05773 1.03476 3.13287 3.12236 -1.06833 1.02977 1.05944 -3.13125 -1.03315 -0.98177 1.16703 -3.06778 1.11572 -3.01865 -0.97028 -3.11220 -0.96339 1.08498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000045 0.006544 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 4 6 17 3 5 7 9 4 10 11 8 12 6 13 14 15 16 18 19 20 21 22 23 1.4859 1.481 1.0297 1.5504 1.5499 1.5432 1.1131 1.5468 1.1092 1.1085 1.5383 1.1237 1.543 1.1081 1.1081 1.1214 1.106 1.1072 1.1064 1.1064 1.1075 1.105 1.105 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 6 3 3 3 5 5 7 2 2 2 4 4 10 1 1 1 3 3 8 2 2 2 6 6 13 1 1 1 5 5 15 2 2 2 18 18 19 4 4 4 21 21 22 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 17 17 17 4 4 4 17 17 17 5 5 5 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 5 5 5 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 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 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 3 8 12 3 8 12 5 15 16 5 15 16 4 10 11 4 10 11 4 10 11 6 13 14 6 13 14 6 13 14 18 19 20 18 19 20 18 19 20 1 8 12 1 8 12 1 8 12 21 22 23 21 22 23 21 22 23 1 15 16 1 15 16 1 15 -59.9807 177.3715 57.5231 171.9213 49.2736 -70.5748 60.685 -59.9876 -178.8462 -171.5645 67.7629 -51.0957 -54.2047 65.7499 -176.1177 -178.5992 -58.6446 59.4878 62.5108 -177.5346 -59.4021 53.7355 -66.1672 175.5992 178.0419 58.1392 -60.0944 -63.0601 177.0372 58.8036 61.3229 -178.8896 -58.4301 -61.7911 57.9964 178.4559 179.7991 -60.4134 60.0461 56.1202 177.2027 -63.7197 -64.3854 56.6971 175.7747 178.3924 -60.5251 58.5525 -60.6136 59.2511 179.4812 178.9451 -61.1903 59.0398 60.6622 -179.4731 -59.243 -56.3496 66.7398 -175.794 63.79 -173.1207 -55.6545 -178.4544 -55.3651 -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|-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 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,3,2,4,1/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s2;s3;s3;s4;s5;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926574 0.000000 2.471936 1.534424 0.000000 1.467806 2.533496 1.535428 0.000000 2.471360 1.532931 2.510034 2.907581 0.000000 1.462606 2.525369 2.899326 2.424273 1.527314 0.000000 4.316048 1.526348 2.523529 3.887190 2.521731 3.877932 0.000000 2.439737 3.883310 2.517133 1.527774 4.309420 3.760199 5.037885 0.000000 3.333539 1.098215 2.150300 2.798289 2.149471 2.794671 2.138126 4.207164 0.000000 2.770771 2.167403 1.098536 2.170585 2.820074 3.342089 2.720473 2.722943 3.059806 0.000000 3.415652 2.164544 1.097233 2.167011 3.461278 3.881981 2.781991 2.767548 2.450573 1.761576 0.000000 2.102765 2.801312 2.162081 1.097935 3.295131 2.680916 4.221839 2.138769 2.618304 3.070727 2.473594 0.000000 2.767036 2.169049 2.821892 3.351656 1.098027 2.156352 2.723737 4.528544 3.061062 2.689898 3.828991 4.005385 0.000000 3.409575 2.167996 3.463934 3.887067 1.096477 2.155805 2.789072 5.344939 2.453387 3.829646 4.297384 4.083615 1.762146 0.000000 2.108773 2.829391 3.327571 2.711214 2.167342 1.096856 4.245435 4.097837 2.654361 4.030505 4.124280 2.501814 3.065934 2.462753 0.000000 2.091167 3.466864 3.884938 3.364933 2.150599 1.095520 4.663334 4.529960 3.792181 4.145815 4.915182 3.674294 2.440051 2.490735 1.761797 0.000000 1.019703 3.861400 3.359159 2.048723 3.353264 2.040472 5.299330 2.620452 4.107382 3.691405 4.189242 2.389131 3.681846 4.174172 2.379889 2.369874 0.000000 4.481256 2.179093 2.796924 4.196507 2.795428 4.185553 1.095293 5.174128 3.064609 2.541266 3.174517 4.767460 2.545146 3.181582 4.785494 4.834092 5.499862 0.000000 4.947912 2.170754 3.479930 4.696441 2.766960 4.206187 1.094968 5.972552 2.478202 3.742298 3.774026 4.907409 3.043786 2.585186 4.459205 4.867853 5.896036 1.771991 0.000000 4.948495 2.170793 2.768688 4.214173 3.478218 4.687985 1.095051 5.200658 2.478005 3.040781 2.577008 4.441160 3.745552 3.780845 4.937862 5.575074 5.898904 1.771981 1.770138 0.000000 2.702912 4.700685 3.478712 2.176348 4.931277 4.067123 5.978234 1.095695 4.904631 3.747238 3.763602 2.476804 5.206097 5.917585 4.277709 4.701722 2.446594 6.158343 6.849225 6.188951 0.000000 2.717715 4.198687 2.792113 2.183301 4.494702 4.088636 5.175335 1.095944 4.759577 2.544187 3.157169 3.067348 4.444177 5.583348 4.665617 4.719307 2.993808 5.077054 6.156703 5.399999 1.772775 0.000000 3.397763 4.198953 2.756999 2.170830 4.946668 4.581904 5.194805 1.095352 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15938 0.83092 0.83714 0.78172 0.92555 0.91339 1.20887 0.09187 0.07875 0.45124 1.17429 0.81415 0.72491 0.52523 0.86496 0.86396 0.90257 0.01852 0.01460 0.13282 1.17427 0.81415 0.72640 0.60520 0.86718 0.89197 0.91710 0.05243 0.17131 0.19710 1.17433 0.81414 0.73284 0.52726 0.89302 0.80876 0.90211 0.05212 0.01692 0.12635 1.17426 0.81419 0.72654 0.60151 0.88448 0.87878 0.91588 0.10145 0.10398 0.18277 1.17428 0.81421 0.73261 0.61561 0.83419 0.89917 0.92109 0.08418 0.16261 0.22691 1.17423 0.81426 0.72676 0.68745 0.89270 0.91281 0.91665 0.17455 0.21437 0.22961 1.17422 0.81425 0.72718 0.68997 0.88895 0.90971 0.92529 0.16601 0.21672 0.23975 0.52204 0.27376 0.51453 0.28029 0.51848 0.29306 0.52467 0.28364 0.51541 0.27724 0.51847 0.29071 0.52228 0.29753 0.52165 0.26166 0.51567 0.23503 0.51491 0.27072 0.51593 0.27055 0.51583 0.27088 0.51637 0.27848 0.51216 0.25360 0.51453 0.27596 0.0543 -0.1691 1.2252 1.2380 -50.8383 -50.1089 -52.8899 -0.4201 1.7763 -1.0796 0.4407 1.1701 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3.934088 2.805944 2.806928 2.496352 1.791635 0.000000 2.159445 2.811382 2.164539 1.123727 3.344207 2.750229 4.233996 2.174954 2.584420 3.078750 2.475490 0.000000 2.737327 2.181210 2.812416 3.367687 1.108125 2.169988 2.783815 4.550283 3.082464 2.635897 3.830967 4.032877 0.000000 3.430972 2.194579 3.500583 3.957471 1.108149 2.183196 2.815524 5.422737 2.492172 3.832506 4.352796 4.154210 1.790992 0.000000 2.172618 2.834115 3.365090 2.790597 2.175543 1.121424 4.257045 4.186991 2.609660 4.045797 4.182390 2.584430 3.087087 2.474541 0.000000 2.112008 3.510859 3.925752 3.421047 2.187690 1.106049 4.739278 4.581774 3.807117 4.145431 4.973889 3.749711 2.481592 2.538893 1.796575 0.000000 1.029684 3.909867 3.375391 2.096045 3.385889 2.099639 5.359450 2.620742 4.161855 3.625516 4.235220 2.546404 3.642449 4.243901 2.553821 2.386526 0.000000 4.514633 2.193875 2.827845 4.253577 2.834181 4.245654 1.107183 5.260377 3.098261 2.599907 3.182853 4.795161 2.602175 3.200559 4.817402 4.922186 5.541263 0.000000 4.981697 2.201644 3.528015 4.761456 2.813777 4.257264 1.106417 6.062484 2.525482 3.809793 3.818435 4.933834 3.124623 2.614654 4.464527 4.948668 5.974834 1.787922 0.000000 4.978879 2.201709 2.814635 4.263702 3.529193 4.745073 1.106420 5.281931 2.523158 3.134745 2.606633 4.442193 3.808958 3.824570 4.956892 5.657089 5.971039 1.787581 1.789322 0.000000 2.749000 4.759755 3.527627 2.198838 4.993523 4.126323 6.062227 1.107492 4.931911 3.785099 3.816874 2.532111 5.232555 5.998778 4.372482 4.746513 2.464005 6.252426 6.941901 6.274273 0.000000 2.716410 4.237082 2.818103 2.179757 4.526761 4.122050 5.250254 1.104997 4.780790 2.560431 3.183624 3.098062 4.433773 5.629149 4.732285 4.742020 2.913360 5.157601 6.238436 5.484142 1.791196 0.000000 3.437071 4.267775 2.812306 2.189211 5.020708 4.656530 5.279794 1.105038 4.457747 3.104790 2.606012 2.512272 5.260627 6.041083 4.897662 5.523219 3.660427 5.485420 6.274337 5.210286 1.787148 1.796080 0.000000 3.0057569 1.5812238 1.1177287 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 3032 LenP2D= 11071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.781270593645 -329.848758616966 -0.067488023321 -330.019465864334 -0.170707247368 -330.021561594108 -0.002095729774 -330.023702177284 -0.002140583177 -330.023736026552 -0.000033849268 -330.023740305863 -0.000004279311 -330.023626308126 0.000113997737 -330.023626571611 -0.000000263485 -330.023626569580 0.000000002031 -330.023626584471 -0.000000014891 -330.023626584729 -0.000000000258 -330.023626584771 -0.000000000042 -330.023626584765 0.000000000007 -330.023626585 14 3.286647949426e+02 -1.589310985333e+03 5.190267970838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19677194. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13652939e-02 -6.65137781e-02 4.82038508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003403163 0.001114963 -0.010287437 -0.002941620 0.002017325 -0.007017461 -0.000361051 -0.004690085 0.004699159 0.008101980 0.011205547 -0.012058391 0.001474885 -0.001059503 0.002861733 -0.002953070 -0.008652663 -0.006434325 -0.002356304 0.001148636 0.002908895 0.002299845 0.002185933 0.001642956 0.001069365 -0.001328930 0.008624547 0.001410889 -0.001497391 -0.006690347 0.001412952 0.006088130 0.003766213 -0.002986560 0.003002672 0.015950780 0.001027983 0.001370405 -0.006468623 -0.005641452 -0.004303666 0.002797908 -0.005292829 -0.002171627 0.015472190 0.001030545 -0.006966658 -0.002935051 0.010336157 -0.003770212 -0.002322434 0.000254353 0.000367996 -0.007158746 -0.007058591 -0.002991737 0.001329417 -0.001515042 0.007330916 0.002007687 0.007121755 -0.003195949 0.001611622 -0.001580366 -0.001404284 -0.005567018 0.000549340 0.006200181 0.003266728 0.015950780 0.005461471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -330.028736503229 -330.028755887944 -0.000019384715 -330.028755066365 0.000000821580 -330.028756735080 -0.000001668715 -330.028721374507 0.000035360573 -330.028721569425 -0.000000194918 -330.028721566111 0.000000003314 -330.028721580174 -0.000000014063 -330.028721580320 -0.000000000146 -330.028721580366 -0.000000000046 -330.028721580361 0.000000000004 -330.028721580 11 3.281934417482e+02 -1.580240799687e+03 5.148126538961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19676126. IVT= 56216 IEndB= 56216 NGot= 402653184 MDV= 383958404 LenX= 383958404 LenY= 383945863 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= 6105 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.967830 -9.916990 -9.908836 -9.892003 -9.879517 -9.877762 -9.877052 -9.874669 -0.816986 -0.715095 -0.688186 -0.623864 -0.604004 -0.542714 -0.514424 -0.483840 -0.438365 -0.403623 -0.389210 -0.376758 -0.375996 -0.342801 -0.339049 -0.329207 -0.318573 -0.313493 -0.303279 -0.282599 -0.269087 -0.257643 -0.256430 -0.159152 0.073059 0.093111 0.098442 0.114880 0.123270 0.129736 0.138104 0.140226 0.148968 0.160256 0.169846 0.179070 0.182864 0.188495 0.189272 0.193536 0.206643 0.212813 0.217067 0.234729 0.244635 0.254896 0.259881 0.272355 0.285567 0.294524 0.308094 0.325172 0.341845 0.351797 0.362868 0.379824 0.386723 0.399601 0.414093 0.431339 0.453695 0.475685 0.500230 0.514641 0.543086 0.556914 0.593454 0.632319 0.675534 0.760541 0.823559 0.850393 0.886049 0.924516 0.946635 0.977265 0.996501 1.014255 1.033018 1.052537 1.078757 1.092266 1.097200 1.105450 1.124872 1.180791 1.192503 1.200121 1.219835 1.243895 1.279451 1.433762 1.477281 1.510061 22.474244 22.581814 22.600189 22.651830 22.657718 22.690644 22.694686 31.521804 22.049100 15.960285 15.959124 15.959471 15.957440 15.956963 15.956427 15.956989 1.673205 1.418691 1.420770 1.457265 1.373236 1.422136 1.449596 1.125672 1.104027 1.061244 1.035570 1.129963 1.015440 1.253537 1.036125 1.107064 1.186954 1.101033 1.246953 1.166864 1.158509 1.396497 1.366570 1.634003 1.109887 1.043495 1.057131 1.167822 1.027354 1.197917 1.134719 1.034867 1.092088 1.379052 1.256644 0.900173 0.998062 1.105326 1.165317 1.412147 1.022214 1.168944 1.393861 1.373220 1.526567 1.519386 1.277451 1.132971 1.388793 1.362253 1.569684 1.645005 1.536875 1.865349 1.757415 1.564461 1.643471 1.793472 1.891999 2.282407 2.397707 2.344375 2.544609 2.340305 2.198412 2.052564 1.895991 1.762308 1.963098 2.293705 2.472836 3.068027 2.602213 3.011983 3.030025 3.080146 2.987291 2.905170 2.947544 2.822086 2.759631 2.693523 2.599144 2.592646 2.588714 2.734097 2.697959 2.718900 2.660921 2.601084 2.602676 2.803409 2.917847 3.689209 57.415982 57.415501 57.404290 57.388883 57.392390 57.382016 57.378293 80.073386 3.281934417482D+02 PT372.500S 2017-06-20T19:56:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.278832 -0.035997 -0.417114 -0.047865 -0.383844 -0.464863 -0.743390 -0.752052 0.204204 0.205175 0.188462 0.191693 0.207343 0.190811 0.180195 0.216684 0.249302 0.214371 0.213523 0.213289 0.205151 0.234238 0.209514 0.00000 -9.87776 -9.87705 -9.87467 -0.81699 -0.71510 -0.68819 -0.62386 -0.60400 -0.54271 -0.51442 -0.48384 -0.43836 -0.40362 -0.38921 -0.37676 -0.37600 -0.34280 -0.33905 -0.32921 -0.31857 -0.31349 -0.30328 -0.28260 -0.26909 -0.25764 -0.25643 -0.15915 0.07306 0.09311 0.09844 0.11488 0.12327 0.12974 0.13810 0.14023 0.14897 0.16026 0.16985 0.17907 0.18286 0.18850 0.18927 0.19354 0.20664 0.21281 0.21707 0.23473 0.24463 0.25490 0.25988 0.27236 0.28557 0.29452 0.30809 0.32517 0.34185 0.35180 0.36287 0.37982 0.38672 0.39960 0.41409 0.43134 0.45370 0.47568 0.50023 0.51464 0.54309 0.55691 0.59345 0.63232 0.67553 0.76054 0.82356 0.85039 0.88605 0.92452 0.94664 0.97726 0.99650 1.01426 1.03302 1.05254 1.07876 1.09227 1.09720 1.10545 1.12487 1.18079 1.19250 1.20012 1.21983 1.24390 1.27945 1.43376 1.47728 1.51006 22.47424 22.58181 22.60019 22.65183 22.65772 22.69064 22.69469 31.52180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.96783 -9.91699 -9.90884 -9.89200 -9.87952 -9.87776 -9.87705 -9.87467 -0.81699 -0.71510 -0.68819 -0.62386 -0.60400 -0.54271 -0.51442 -0.48384 -0.43836 -0.40362 -0.38921 -0.37676 -0.37600 -0.34280 -0.33905 -0.32921 -0.31857 -0.31349 -0.30328 -0.28260 -0.26909 -0.25764 -0.25643 -0.15915 0.07306 0.09311 0.09844 0.11488 0.12327 0.12974 0.13810 0.14023 0.14897 0.16026 0.16985 0.17907 0.18286 0.18850 0.18927 0.19354 0.20664 0.21281 0.21707 0.23473 0.24463 0.25490 0.25988 0.27236 0.28557 0.29452 0.30809 0.32517 0.34185 0.35180 0.36287 0.37982 0.38672 0.39960 0.41409 0.43134 0.45370 0.47568 0.50023 0.51464 0.54309 0.55691 0.59345 0.63232 0.67553 0.76054 0.82356 0.85039 0.88605 0.92452 0.94664 0.97726 0.99650 1.01426 1.03302 1.05254 1.07876 1.09227 1.09720 1.10545 1.12487 1.18079 1.19250 1.20012 1.21983 1.24390 1.27945 1.43376 1.47728 1.51006 22.47424 22.58181 22.60019 22.65183 22.65772 22.69064 22.69469 31.52180 0.59308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10304 0.04383 0.01797 -0.04431 0.00160 0.02219 0.02313 0.02078 0.00731 -0.00319 -0.01908 -0.00777 0.00282 0.00832 -0.00774 -0.00047 -0.00207 0.01775 0.00344 0.00362 0.00367 0.00309 0.00061 0.03440 0.05189 -0.01819 0.01346 0.03172 0.00122 0.03134 0.01637 0.00931 0.00176 0.01590 0.00474 -0.00511 0.00527 0.00320 -0.00527 0.00814 -0.00484 0.01652 0.00738 -0.01225 -0.00573 -0.01920 0.00601 -0.00341 -0.00284 -0.00784 0.00641 -0.00663 -0.00209 -0.01788 0.02562 -0.01688 -0.00066 -0.01686 -0.01402 0.01357 0.01954 0.01301 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1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15938 0.83099 0.83236 0.78214 0.92455 0.90818 1.20465 0.10721 0.09465 0.46361 1.17435 0.81417 0.72386 0.54134 0.85577 0.85569 0.89516 0.01976 0.01216 0.12718 1.17432 0.81416 0.72588 0.61512 0.85984 0.88582 0.90969 0.05075 0.16886 0.19372 1.17439 0.81416 0.73186 0.53971 0.88545 0.79640 0.89304 0.04351 0.01811 0.13605 1.17431 0.81420 0.72591 0.61350 0.87773 0.86973 0.90851 0.09799 0.10581 0.18379 1.17435 0.81425 0.73121 0.63176 0.82352 0.88794 0.91133 0.08270 0.15604 0.22513 1.17427 0.81429 0.72499 0.70047 0.88429 0.90580 0.91063 0.17438 0.21575 0.22939 1.17425 0.81428 0.72529 0.70247 0.88189 0.90579 0.92040 0.16427 0.21994 0.23340 0.51590 0.29418 0.51031 0.29314 0.51404 0.30411 0.51413 0.30797 0.51139 0.28693 0.51385 0.30054 0.51203 0.31513 0.51675 0.27407 0.50820 0.23923 0.51021 0.27914 0.51113 0.27820 0.51109 0.27800 0.51117 0.28482 0.50841 0.26298 0.51015 0.27884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.307727 -0.019428 -0.398147 -0.032686 -0.371502 -0.438226 -0.734235 -0.741985 0.189917 0.196545 0.181851 0.177899 0.201681 0.185605 0.172845 0.209177 0.252566 0.210650 0.210667 0.210908 0.204010 0.228604 0.211009 0.00000 9.28144175e-02 -7.76011314e-02 3.86337358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2359 -0.1972 0.9820 1.0290 -50.4301 -50.1324 -53.1269 -0.5087 1.1588 -0.6212 0.7997 1.0974 -1.8971 -0.5087 1.1588 -0.6212 10.4154 -9.1997 -1.4939 3.8579 -8.2108 2.3882 -1.5250 0.2948 0.8880 -0.9477 -935.4842 -484.4244 -119.8528 -12.6578 -4.8588 -10.6121 13.5268 -1.3420 -0.1451 -237.2159 -182.1231 -106.6511 0.0708 -1.8082 0.6661 0 -330.0287216 4.979E-9 1.144E-4 0.5945626,0.8158978,-1.4104604,-0.3781876,0.8615509,-0.461828 C01 [X(C7H15N1)] 0.0928144 -0.0776011 0.3863374 @ -0.000069615 0.000043801 0.000520293 0.000074381 -0.000073561 0.000052035 0.000056595 -0.000003971 -0.000044147 -0.000095296 -0.000428625 -0.000273102 0.000019021 -0.000006411 -0.000011723 0.000275603 0.000304796 -0.000287183 0.000018438 -0.000000504 -0.000065460 -0.000048060 0.000021386 0.000011266 -0.000041082 0.000022072 -0.000026101 -0.000013563 0.000039825 0.000031317 0.000012204 -0.000003807 0.000035466 0.000044770 0.000057713 0.000009062 -0.000036042 -0.000022630 0.000012353 0.000005590 -0.000011712 0.000025063 -0.000030933 -0.000076504 0.000047353 -0.000074709 -0.000067899 0.000021225 -0.000120099 0.000076818 -0.000111312 -0.000007062 0.000000332 0.000026511 -0.000030028 -0.000001635 0.000023215 -0.000026266 0.000018132 0.000022059 0.000035765 0.000014506 -0.000008572 0.000032813 0.000048031 0.000001258 0.000017577 0.000049849 -0.000010875 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,3,2,4,1/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s2;s3;s3;s4;s5;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000095423 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:7,8,5,6,3,2,4,1/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s2;s3;s3;s4;s5;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8271.inp" -scrdir="/scratch/" chk=000095423-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000501 0.000124 0.010274 0.002640 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.633266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 407.2059890206 110 252 110 32 32 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,3,2,4,1/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s2;s3;s3;s4;s5;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922289 0.000000 2.460663 1.550418 0.000000 1.485883 2.567399 1.546834 0.000000 2.470815 1.549936 2.532430 2.958036 0.000000 1.481008 2.549690 2.932060 2.482457 1.543041 0.000000 4.340720 1.543224 2.559489 3.938482 2.561379 3.926700 0.000000 2.470641 3.938789 2.559326 1.538284 4.369606 3.820966 5.117742 0.000000 3.305874 1.113111 2.166171 2.804941 2.164068 2.787395 2.169050 4.237593 0.000000 2.721383 2.183402 1.109165 2.167934 2.810499 3.339831 2.787010 2.759050 3.085782 0.000000 3.422867 2.193264 1.108532 2.182013 3.499859 3.934088 2.805944 2.806929 2.496352 1.791634 0.000000 2.159445 2.811382 2.164539 1.123727 3.344207 2.750229 4.233996 2.174954 2.584420 3.078749 2.475490 0.000000 2.737327 2.181211 2.812417 3.367687 1.108125 2.169988 2.783816 4.550283 3.082465 2.635898 3.830968 4.032877 0.000000 3.430973 2.194579 3.500583 3.957471 1.108150 2.183197 2.815524 5.422737 2.492173 3.832505 4.352796 4.154210 1.790992 0.000000 2.172617 2.834115 3.365090 2.790597 2.175543 1.121423 4.257045 4.186991 2.609660 4.045796 4.182390 2.584430 3.087086 2.474541 0.000000 2.112008 3.510859 3.925753 3.421047 2.187690 1.106049 4.739278 4.581774 3.807117 4.145431 4.973889 3.749711 2.481592 2.538893 1.796574 0.000000 1.029685 3.909867 3.375392 2.096045 3.385889 2.099639 5.359450 2.620742 4.161855 3.625516 4.235221 2.546404 3.642449 4.243901 2.553820 2.386526 0.000000 4.514633 2.193875 2.827845 4.253577 2.834181 4.245655 1.107183 5.260377 3.098261 2.599907 3.182853 4.795161 2.602176 3.200559 4.817402 4.922186 5.541264 0.000000 4.981697 2.201644 3.528015 4.761456 2.813777 4.257265 1.106418 6.062485 2.525482 3.809793 3.818434 4.933834 3.124624 2.614654 4.464527 4.948668 5.974834 1.787922 0.000000 4.978879 2.201709 2.814634 4.263701 3.529193 4.745073 1.106419 5.281931 2.523158 3.134745 2.606633 4.442192 3.808959 3.824570 4.956892 5.657089 5.971039 1.787581 1.789322 0.000000 2.749000 4.759755 3.527628 2.198839 4.993524 4.126323 6.062227 1.107492 4.931911 3.785099 3.816874 2.532112 5.232556 5.998779 4.372482 4.746513 2.464005 6.252426 6.941901 6.274273 0.000000 2.716411 4.237082 2.818104 2.179757 4.526760 4.122050 5.250253 1.104998 4.780790 2.560430 3.183624 3.098063 4.433773 5.629149 4.732285 4.742021 2.913360 5.157601 6.238436 5.484142 1.791197 0.000000 3.437072 4.267775 2.812307 2.189212 5.020708 4.656530 5.279794 1.105039 4.457747 3.104790 2.606012 2.512273 5.260628 6.041084 4.897662 5.523219 3.660428 5.485421 6.274337 5.210286 1.787149 1.796081 0.000000 C7H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,5,6,3,2,4,1/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s2;s3;s3;s4;s5;s5;s6;s6;s1;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0057569 1.5812240 1.1177287 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= 3081 NPrTT= 15091 LenC2= 3032 LenP2D= 11071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.801062189732 -329.862618693511 -0.061556503779 -330.024291732999 -0.161673039488 -330.026449331154 -0.002157598154 -330.028768500380 -0.002319169226 -330.028803644223 -0.000035143843 -330.028807865389 -0.000004221166 -330.028722820823 0.000085044565 -330.028723085571 -0.000000264748 -330.028723084904 0.000000000667 -330.028723097738 -0.000000012834 -330.028723098057 -0.000000000319 -330.028723098070 -0.000000000014 -330.028723098073 -0.000000000003 -330.028723098 14 3.281934648738e+02 -1.580240827102e+03 5.148126501092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19676314. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19679636. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.47D-15 1.39D-09 XBig12= 6.89D+01 2.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.47D-15 1.39D-09 XBig12= 2.76D+00 2.85D-01. 69 vectors produced by pass 2 Test12= 3.47D-15 1.39D-09 XBig12= 4.43D-03 7.85D-03. 69 vectors produced by pass 3 Test12= 3.47D-15 1.39D-09 XBig12= 5.49D-07 6.90D-05. 24 vectors produced by pass 4 Test12= 3.47D-15 1.39D-09 XBig12= 2.14D-11 4.50D-07. 2 vectors produced by pass 5 Test12= 3.47D-15 1.39D-09 XBig12= 8.55D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 302 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.332 0.970 83.430 0.028 -0.215 68.115 125.797 1.383 126.133 1.470 -1.767 119.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT589.700S 2017-06-20T19:59:32.000+02:00 -13.96783 -9.91699 -9.90883 -9.89201 -9.87952 -9.87776 -9.87705 -9.87467 -0.81698 -0.71510 -0.68819 -0.62386 -0.60400 -0.54272 -0.51442 -0.48384 -0.43836 -0.40362 -0.38921 -0.37676 -0.37600 -0.34280 -0.33905 -0.32921 -0.31857 -0.31349 -0.30328 -0.28260 -0.26909 -0.25764 -0.25643 -0.15915 0.07306 0.09311 0.09844 0.11488 0.12327 0.12974 0.13810 0.14023 0.14897 0.16026 0.16985 0.17907 0.18286 0.18849 0.18927 0.19354 0.20664 0.21281 0.21707 0.23473 0.24464 0.25490 0.25988 0.27236 0.28557 0.29452 0.30809 0.32517 0.34185 0.35180 0.36287 0.37982 0.38672 0.39960 0.41409 0.43134 0.45370 0.47569 0.50023 0.51465 0.54309 0.55691 0.59345 0.63232 0.67553 0.76056 0.82356 0.85040 0.88605 0.92452 0.94664 0.97727 0.99650 1.01425 1.03302 1.05253 1.07875 1.09227 1.09720 1.10545 1.12488 1.18078 1.19250 1.20012 1.21984 1.24390 1.27945 1.43376 1.47728 1.51006 22.47424 22.58181 22.60019 22.65183 22.65772 22.69064 22.69469 31.52181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C H H H H H H H H H H H H H H H -0.307705 -0.019556 -0.398099 -0.032707 -0.371544 -0.438164 -0.734189 -0.741982 0.189955 0.196536 0.181853 0.177896 0.201691 0.185617 0.172829 0.209168 0.252563 0.210645 0.210660 0.210908 0.204011 0.228605 0.211010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.055142 0.170399 -0.019710 0.145189 0.015764 -0.056166 -0.101976 -0.098356 0.00000 -9.49002558e-02 8.55907721e-02 3.84116525e-01 9.13317611e+01 9.70123903e-01 8.34300429e+01 2.83809643e-02 -2.14804061e-01 6.81152906e+01 -20.8995 -0.0005 -0.0005 -0.0004 16.8624 23.9409 145.9184 148.0065 216.1655 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 145.9123 147.9771 216.1458 222.5837 241.6969 282.7297 336.8753 401.7611 419.2117 440.0969 476.0489 542.8292 668.3122 788.8944 833.0688 848.2991 880.8007 939.4172 954.9875 965.6152 995.7527 1018.7789 1051.3350 1104.1238 1120.9118 1137.6172 1153.5643 1165.3182 1195.8670 1239.9705 1264.2064 1273.4739 1300.9458 1311.7359 1329.4168 1337.8651 1355.9242 1371.8384 1381.1470 1384.2790 1438.0405 1446.3983 1451.7653 1470.3519 1472.0690 1473.3291 1477.4377 1478.3453 2813.2192 2839.9040 2939.1312 2964.7764 2968.4137 2972.7671 2977.1888 3027.7403 3032.0430 3041.1148 3061.8914 3063.2294 3063.7514 3085.5981 3429.2962 2.3767 2.2722 1.0460 1.0546 2.4170 1.8463 2.4105 3.3091 3.4637 2.0588 2.0845 1.6982 1.8541 1.9398 2.1086 1.5068 1.9142 1.8091 1.5508 1.4318 1.6721 1.3869 2.5042 2.0407 1.7356 2.5377 2.1993 1.4696 2.3112 1.2820 1.2718 1.2783 1.2969 1.2671 1.3772 1.4248 1.7252 1.4368 1.2463 1.2260 1.1509 1.1981 1.0969 1.0790 1.1028 1.0464 1.0568 1.0638 1.0805 1.0708 1.0820 1.0379 1.0545 1.0389 1.0587 1.0884 1.1025 1.1030 1.0992 1.0987 1.0983 1.0999 1.0747 0.0298 0.0293 0.0288 0.0308 0.0832 0.0870 0.1612 0.3147 0.3586 0.2349 0.2783 0.2948 0.4879 0.7113 0.8622 0.6389 0.8750 0.9406 0.8333 0.7866 0.9768 0.8481 1.6308 1.4658 1.2849 1.9350 1.7243 1.1758 1.9474 1.1613 1.1975 1.2214 1.2932 1.2846 1.4341 1.5025 1.8688 1.5932 1.4007 1.3841 1.4022 1.4767 1.3621 1.3744 1.4080 1.3382 1.3592 1.3698 5.0385 5.0880 5.5070 5.3753 5.4746 5.4096 5.5290 5.8787 5.9719 6.0101 6.0719 6.0740 6.0742 6.1701 7.4465 0.5582 0.1676 0.0809 0.2021 0.3910 2.3048 2.1750 3.9835 2.0613 0.1999 8.7865 41.9361 72.7920 3.1189 1.5712 3.5968 0.0436 0.4711 2.0918 3.6773 6.1367 2.0268 6.0311 8.8217 8.2685 11.8537 1.6809 2.4942 15.1032 3.6804 3.0775 0.9669 10.2291 31.1779 1.5705 3.4347 10.9598 10.3933 16.6662 8.3623 9.4364 1.3766 9.4554 7.3902 6.4802 19.7026 6.4452 4.2793 77.7593 139.9502 26.6268 25.3148 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