Gaussian 09 GINC-KIMIK2019 CBGUSER 000145299 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 133.5346 0 1 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9041.inp" -scrdir="/scratch/" chk=000145299.chk nprocshared=4 mem=7GB #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 000145299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 7 7 8 9 4 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 1.784 1.4817 1.4842 1.4835 1.5392 1.5381 1.5352 1.0946 1.5386 1.0968 1.0967 1.5401 1.0963 1.0966 1.5372 1.0963 1.0965 1.0964 1.0972 1.0975 1.0976 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 1 1 1 2 2 4 2 2 2 5 5 18 2 2 2 6 6 20 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 9 9 9 9 9 9 8 9 9 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 2 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 107.2039 110.6937 107.4852 108.4476 107.1913 111.0554 107.6845 111.1869 111.1111 108.6698 109.4919 109.6831 112.3022 109.4852 107.1822 109.5485 110.2309 109.8671 109.7527 110.0503 107.3652 109.2161 110.2669 110.0416 109.8718 110.1136 107.3138 109.7365 111.8216 104.3249 111.9402 109.2806 109.4413 111.3821 109.9129 109.8424 109.8984 110.1876 105.4507 112.0395 109.4454 110.5879 109.6148 109.996 104.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 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 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 4 17 1 4 17 5 18 19 5 18 19 6 20 21 6 20 21 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 2 17 1 2 17 1 2 17 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 21 168.0068 -67.2241 54.1793 -75.045 49.724 171.1274 54.7606 -67.2845 177.1237 -64.2768 173.678 58.0863 -60.5138 177.6839 62.5894 56.2609 -65.5414 179.3641 50.4488 173.4409 -69.2085 -65.5538 57.4383 174.789 172.9057 -64.1022 53.2484 -62.091 177.0403 58.916 53.5917 -67.277 174.5987 175.532 54.6634 -63.461 55.191 -65.6351 176.1749 -61.3162 177.8577 59.6677 176.6965 55.8704 -62.3196 135.9815 12.3774 -108.9334 14.6976 -108.9065 129.7827 -104.2379 132.1579 10.8471 8.0378 130.0913 -114.1261 129.1959 -108.7506 7.032 -112.8583 9.1952 124.9778 5.9027 127.6079 -117.5341 126.9695 -111.3252 3.5328 -115.0374 6.6678 121.5258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3322 LenP2D= 12011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.00D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00634 0.00654 0.02229 0.02274 0.02557 0.03398 0.03583 0.03990 0.04376 0.04587 0.04839 0.05081 0.05238 0.05264 0.05467 0.05617 0.06998 0.07356 0.07475 0.07553 0.07629 0.07896 0.08015 0.08529 0.08739 0.09086 0.09354 0.09961 0.10513 0.11966 0.13254 0.14793 0.16530 0.18478 0.18858 0.25376 0.25531 0.26900 0.27577 0.27680 0.30363 0.32374 0.33028 0.33853 0.33975 0.34007 0.34027 0.34053 0.34064 0.34075 0.34086 0.34101 0.34146 0.34531 0.34644 0.35456 RFO step: Lambda=-1.34771278D-07. 1 2 3 0.00190816 0.00000205 0.00000000 0.00000179 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D67 D68 D69 D70 D71 D72 3.64097 2.76599 2.84048 2.82840 2.94802 2.94133 2.93526 2.08716 2.93689 2.08716 2.08869 2.97684 2.08982 2.09184 2.96960 2.08996 2.09111 2.08150 2.08814 2.08657 2.08572 2.08438 1.86552 1.94255 1.91488 1.91907 1.88421 1.91332 1.89609 1.92293 1.92778 1.85922 1.91414 1.95217 1.94264 1.91887 1.87775 1.88411 1.91737 1.91949 1.93482 1.93592 1.87246 1.87428 1.92453 1.91723 1.93252 1.94086 1.87493 1.92935 1.91761 1.79283 1.95894 1.89178 1.96646 1.92609 1.89520 1.86838 1.94686 1.94769 1.87679 1.93903 1.87770 1.87023 1.94766 1.94672 1.87887 2.88354 -1.25199 0.93112 -1.30901 0.83864 3.02175 0.96865 -1.17028 3.09144 -1.13970 3.00456 0.98310 -1.11810 3.02852 1.01241 0.94300 -1.19356 3.07351 0.85941 2.96371 -1.23764 -1.20644 0.89786 2.97970 2.97591 -1.20297 0.87886 -1.10095 3.07052 1.01336 0.95756 -1.15416 3.07187 3.07150 0.95978 -1.09737 0.93264 -1.17445 3.04559 -1.14785 3.02824 0.96509 3.02438 0.91729 -1.14586 2.44432 0.29007 -1.85139 0.35843 -1.79581 2.34591 -1.72046 2.40848 0.26702 0.15548 2.26382 -1.91964 2.25628 -1.91857 0.18116 -1.94858 0.15976 2.25948 0.17886 2.27437 -1.90654 2.28090 -1.90678 0.19549 -1.91915 0.17635 2.27863 -0.00013 0.00009 -0.00001 0.00003 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00001 0.00004 0.00001 0.00003 0.00005 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00079 0.00030 -0.00001 -0.00018 0.00031 0.00010 0.00006 0.00003 0.00002 0.00005 0.00011 -0.00012 0.00004 0.00015 0.00000 0.00007 0.00008 0.00002 0.00006 0.00012 0.00010 0.00012 0.00019 -0.00020 0.00009 -0.00034 0.00017 -0.00009 0.00010 0.00005 0.00011 0.00003 -0.00007 -0.00015 0.00003 0.00020 -0.00004 -0.00021 0.00044 -0.00041 0.00023 0.00009 -0.00013 -0.00017 0.00009 -0.00007 0.00008 0.00018 -0.00010 0.00032 0.00038 0.00040 -0.00032 -0.00047 -0.00024 0.00002 0.00027 -0.00017 0.00009 -0.00004 -0.00018 -0.00007 0.00010 0.00000 0.00017 0.00001 -0.00022 -0.00083 -0.00033 -0.00121 -0.00072 -0.00022 -0.00110 -0.00100 -0.00131 -0.00115 -0.00092 -0.00122 -0.00107 -0.00139 -0.00162 -0.00142 -0.00123 -0.00146 -0.00126 -0.00023 -0.00022 -0.00041 -0.00026 -0.00025 -0.00044 -0.00045 -0.00044 -0.00062 -0.00114 -0.00155 -0.00141 -0.00107 -0.00148 -0.00134 -0.00084 -0.00125 -0.00111 -0.00119 -0.00124 -0.00112 -0.00094 -0.00099 -0.00087 -0.00113 -0.00118 -0.00106 0.00120 0.00073 0.00178 0.00125 0.00079 0.00184 0.00115 0.00068 0.00174 0.00170 0.00212 0.00193 0.00224 0.00266 0.00247 0.00229 0.00271 0.00252 0.00176 0.00195 0.00179 0.00180 0.00199 0.00184 0.00184 0.00203 0.00188 -0.00031 0.00007 -0.00011 0.00017 -0.00006 0.00006 -0.00001 0.00003 0.00005 0.00005 -0.00009 0.00009 -0.00002 -0.00002 0.00012 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00012 -0.00004 0.00003 -0.00002 -0.00007 -0.00007 -0.00002 0.00013 0.00005 -0.00008 -0.00004 0.00014 -0.00016 0.00005 0.00008 0.00000 -0.00002 0.00005 -0.00008 0.00004 0.00001 -0.00007 0.00020 -0.00015 0.00007 -0.00006 0.00001 -0.00007 -0.00024 0.00013 -0.00010 0.00019 0.00011 -0.00007 -0.00012 -0.00019 0.00020 -0.00001 0.00018 -0.00006 0.00031 -0.00027 0.00004 -0.00013 0.00011 -0.00035 -0.00079 -0.00058 -0.00041 -0.00085 -0.00064 -0.00059 -0.00071 -0.00076 -0.00049 -0.00061 -0.00066 -0.00049 -0.00071 -0.00085 -0.00064 -0.00086 -0.00101 -0.00080 -0.00106 -0.00090 -0.00072 -0.00098 -0.00082 -0.00069 -0.00096 -0.00079 -0.00044 -0.00032 -0.00036 -0.00055 -0.00044 -0.00047 -0.00042 -0.00031 -0.00035 -0.00058 -0.00075 -0.00079 -0.00051 -0.00067 -0.00072 -0.00068 -0.00085 -0.00089 0.00089 0.00123 0.00097 0.00107 0.00141 0.00116 0.00104 0.00138 0.00112 0.00094 0.00087 0.00123 0.00087 0.00080 0.00116 0.00085 0.00078 0.00115 0.00102 0.00140 0.00148 0.00126 0.00164 0.00172 0.00128 0.00167 0.00175 -0.00110 0.00037 -0.00012 -0.00001 0.00025 0.00015 0.00005 0.00006 0.00007 0.00010 0.00002 -0.00003 0.00001 0.00013 0.00013 0.00006 0.00006 0.00006 0.00002 0.00009 0.00006 0.00009 0.00007 -0.00024 0.00012 -0.00035 0.00010 -0.00016 0.00007 0.00017 0.00016 -0.00005 -0.00012 -0.00001 -0.00013 0.00025 0.00004 -0.00021 0.00042 -0.00036 0.00015 0.00013 -0.00012 -0.00023 0.00028 -0.00022 0.00015 0.00011 -0.00009 0.00025 0.00014 0.00053 -0.00043 -0.00028 -0.00013 -0.00005 0.00015 -0.00037 0.00029 -0.00005 0.00001 -0.00013 0.00041 -0.00026 0.00021 -0.00012 -0.00010 -0.00118 -0.00112 -0.00179 -0.00113 -0.00107 -0.00174 -0.00159 -0.00202 -0.00191 -0.00141 -0.00184 -0.00173 -0.00188 -0.00233 -0.00228 -0.00187 -0.00232 -0.00227 -0.00103 -0.00128 -0.00131 -0.00098 -0.00123 -0.00125 -0.00114 -0.00139 -0.00142 -0.00158 -0.00187 -0.00177 -0.00162 -0.00192 -0.00181 -0.00126 -0.00156 -0.00146 -0.00178 -0.00198 -0.00191 -0.00145 -0.00166 -0.00159 -0.00182 -0.00202 -0.00195 0.00209 0.00196 0.00275 0.00233 0.00220 0.00299 0.00219 0.00207 0.00286 0.00264 0.00299 0.00316 0.00311 0.00346 0.00363 0.00314 0.00349 0.00366 0.00277 0.00335 0.00328 0.00306 0.00364 0.00356 0.00312 0.00370 0.00362 3.63987 2.76636 2.84037 2.82839 2.94827 2.94148 2.93531 2.08722 2.93696 2.08726 2.08871 2.97680 2.08983 2.09197 2.96973 2.09002 2.09117 2.08156 2.08816 2.08665 2.08578 2.08448 1.86558 1.94231 1.91500 1.91872 1.88431 1.91316 1.89616 1.92310 1.92795 1.85917 1.91402 1.95216 1.94251 1.91912 1.87779 1.88390 1.91778 1.91913 1.93497 1.93604 1.87234 1.87405 1.92482 1.91702 1.93268 1.94097 1.87484 1.92960 1.91775 1.79336 1.95852 1.89151 1.96633 1.92605 1.89535 1.86801 1.94715 1.94764 1.87680 1.93890 1.87811 1.86996 1.94787 1.94660 1.87877 2.88236 -1.25311 0.92933 -1.31014 0.83758 3.02001 0.96706 -1.17230 3.08953 -1.14111 3.00272 0.98137 -1.11998 3.02619 1.01014 0.94113 -1.19588 3.07125 0.85838 2.96243 -1.23895 -1.20742 0.89663 2.97844 2.97477 -1.20436 0.87744 -1.10253 3.06864 1.01160 0.95594 -1.15608 3.07006 3.07023 0.95822 -1.09883 0.93086 -1.17643 3.04368 -1.14930 3.02658 0.96351 3.02256 0.91527 -1.14781 2.44640 0.29203 -1.84864 0.36076 -1.79361 2.34891 -1.71826 2.41055 0.26988 0.15812 2.26681 -1.91648 2.25939 -1.91511 0.18479 -1.94544 0.16325 2.26315 0.18164 2.27771 -1.90327 2.28396 -1.90315 0.19906 -1.91603 0.18005 2.28226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000019 0.006796 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.869614e-07 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 7 7 8 9 4 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 1.9267 1.4637 1.5031 1.4967 1.56 1.5565 1.5533 1.1045 1.5541 1.1045 1.1053 1.5753 1.1059 1.107 1.5714 1.106 1.1066 1.1015 1.105 1.1042 1.1037 1.103 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 8 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 1 1 1 2 2 4 2 2 2 5 5 18 2 2 2 6 6 20 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 9 9 9 9 9 9 8 9 9 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 2 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 106.8862 111.3 109.7148 109.9545 107.9574 109.6251 108.6378 110.1758 110.4538 106.5254 109.6722 111.8511 111.3053 109.9431 107.587 107.9518 109.8571 109.9786 110.8569 110.9198 107.2838 107.3886 110.2675 109.8494 110.7255 111.2028 107.4255 110.5436 109.8711 102.7217 112.2391 108.3913 112.6699 110.3571 108.5869 107.0502 111.5468 111.5942 107.5323 111.098 107.5843 107.1562 111.5929 111.5389 107.6515 -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 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 D67 D68 D69 D70 D71 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 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 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 4 17 1 4 17 5 18 19 5 18 19 6 20 21 6 20 21 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 2 17 1 2 17 1 2 17 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 165.2148 -71.7336 53.3492 -75.0008 48.0508 173.1336 55.4996 -67.052 177.1267 -65.2999 172.1486 56.3273 -64.0625 173.5216 58.007 54.0297 -68.3862 176.0993 49.2405 169.8081 -70.9117 -69.1238 51.4438 170.724 170.5072 -68.9252 50.355 -63.0799 175.9277 58.0615 54.864 -66.1284 176.0054 175.9839 54.9915 -62.8747 53.4364 -67.291 174.4993 -65.7671 173.5055 55.2958 173.2841 52.5567 -65.653 140.049 16.6197 -106.0769 20.5368 -102.8925 134.4109 -98.5749 137.9958 15.2992 8.9082 129.7072 -109.9872 129.2752 -109.9258 10.3798 -111.6456 9.1533 129.4589 10.2481 130.3116 -109.2367 130.6859 -109.2506 11.201 -109.9592 10.1044 -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|-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 0 133.5346 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.676499 0.000000 3.950085 2.604291 0.000000 2.755148 2.503316 1.539206 0.000000 4.546828 2.498293 1.538112 2.496648 0.000000 3.984725 2.505032 1.535213 2.474444 2.481390 0.000000 1.784028 1.481733 2.500553 1.538631 2.808506 2.946865 0.000000 3.981738 1.484230 2.514516 2.951019 1.540062 2.841670 2.387345 0.000000 3.216650 1.483503 2.504654 2.839507 2.916257 1.537192 2.439231 2.393086 0.000000 4.816618 3.698846 1.094557 2.185811 2.186493 2.182981 3.464665 3.478325 3.469890 0.000000 2.715773 3.180429 2.167661 1.096805 3.452037 2.674381 2.202546 3.896460 3.144666 2.544135 0.000000 3.353634 3.302679 2.170042 1.096716 2.804122 3.437220 2.167005 3.455867 3.873168 2.479099 1.765349 0.000000 5.534237 3.284532 2.175777 3.459887 1.096340 2.777896 3.841704 2.171405 3.397424 2.496894 4.305668 3.779072 0.000000 4.880647 3.180401 2.171335 2.718503 1.096588 3.443451 3.111218 2.175384 3.873194 2.546357 3.751158 2.577992 1.766949 0.000000 4.070955 3.277619 2.173637 2.754722 3.448478 1.096283 3.429030 3.865504 2.170356 2.500857 2.495470 3.727185 3.764161 4.303156 0.000000 5.026411 3.202368 2.170973 3.441483 2.709238 1.096545 3.902901 3.170573 2.173629 2.537849 3.705616 4.297597 2.551994 3.740061 1.766285 0.000000 2.313577 2.114320 3.148909 2.166177 3.054572 3.881145 1.096360 2.564107 3.382634 4.030510 2.970272 2.277769 4.128383 3.010782 4.452015 4.750151 0.000000 4.235271 2.125087 3.314692 3.448288 2.173883 3.882414 2.685581 1.097171 3.357761 4.212666 4.475358 3.684988 2.833738 2.295404 4.866584 4.251144 2.391656 0.000000 4.788792 2.124428 3.210007 3.915416 2.177793 3.155374 3.354828 1.097474 2.612442 4.096875 4.777975 4.496895 2.292805 2.933363 4.225162 3.152481 3.598365 1.746370 0.000000 4.134152 2.118872 3.288227 3.872549 3.377945 2.168048 3.389431 2.669893 1.097590 4.186528 4.223767 4.864981 3.577807 4.411059 2.845667 2.285885 4.211839 3.635556 2.414871 0.000000 2.829262 2.132184 3.222882 3.187647 3.901917 2.171893 2.718317 3.364734 1.096223 4.110996 3.160448 4.266023 4.450002 4.786983 2.285577 2.910460 3.745652 4.220363 3.631816 1.739428 0.000000 2.4507108 1.1119861 1.0954997 -9.90636 -9.89705 -9.89169 -9.88801 -9.15825 -6.98340 -6.97038 -6.96988 -0.87675 -0.77267 -0.73314 -0.68843 -0.66692 -0.56967 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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|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|V|V|V|V|V -100.67718 -13.99611 -9.97083 -9.91903 -9.91163 -9.90636 -9.89705 -9.89169 -9.88801 -9.15825 -6.98340 -6.97038 -6.96988 -0.87675 -0.77267 -0.73314 -0.68843 -0.66692 -0.56967 -0.56461 -0.55214 -0.46891 -0.45533 -0.44396 -0.43879 -0.37568 -0.37078 -0.36627 -0.35928 -0.34639 -0.34236 -0.33724 -0.31585 -0.29057 -0.27157 -0.26752 -0.24738 -0.24145 -0.17316 0.01787 0.06173 0.09032 0.10361 0.11565 0.11624 0.11972 0.12274 0.13883 0.14468 0.14585 0.16999 0.17176 0.18207 0.19440 0.20476 0.21551 0.23153 0.24200 0.26066 0.26955 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0.29233 -0.64055 -1.22115 0.11177 -0.87772 1.34532 1.41751 0.03632 -1.46925 0.14989 0.96758 -0.65527 -1.94696 -2.46877 -0.13276 0.90208 -0.27734 0.01140 -0.03458 -0.10638 -0.01248 -0.02259 0.07791 0.00576 -0.09559 -0.00685 -0.09211 -0.06886 0.00128 -0.00467 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97398 1.01123 1.08208 0.91676 1.78603 1.80296 1.79991 0.22858 0.22742 0.22772 0.71185 0.92507 0.88554 0.58557 0.96936 0.90080 1.15951 0.83063 0.84687 0.73424 0.98854 1.10002 0.90034 0.13117 0.25356 0.00365 1.17430 0.81415 0.72378 0.54361 0.86887 0.89716 0.86068 0.07216 0.15362 0.01381 1.17426 0.81418 0.72415 0.60014 0.87626 0.87053 0.93138 0.08544 0.12304 0.22143 1.17425 0.81420 0.72320 0.61088 0.90447 0.86492 0.91024 0.19003 0.07164 0.20327 1.17425 0.81420 0.72361 0.60840 0.90830 0.88979 0.88257 0.20063 0.15017 0.11913 1.17442 0.81398 0.72781 0.73163 0.76646 0.88027 0.92126 0.04553 0.14662 0.28972 1.17429 0.81417 0.73243 0.60348 0.82599 0.90630 0.91582 0.14060 0.15174 0.21473 1.17427 0.81419 0.73024 0.60281 0.92889 0.90625 0.81904 0.20246 0.18034 0.09956 0.52196 0.25150 0.51418 0.23878 0.51854 0.25834 0.51934 0.26093 0.52022 0.26051 0.51974 0.25722 0.52036 0.25828 0.51992 0.16779 0.52087 0.24073 0.51999 0.23689 0.52022 0.24929 0.51859 0.21819 -3.1699 -1.0766 -0.4997 3.3848 -68.0114 -63.4533 -58.3042 -2.5598 -0.5068 -0.1156 -4.7551 -0.1970 4.9521 -2.5598 -0.5068 -0.1156 -65.2093 -1.2726 -2.9517 -22.3850 2.4002 2.0968 -12.9384 3.7042 -0.0133 -1.4246 -987.8228 -378.1133 -351.3553 10.0845 3.4907 2.3173 -0.5355 -1.0370 1.5324 -224.3662 -220.3249 -117.7594 0.3017 -0.2233 2.5940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.5346 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798919 0.000000 4.088067 2.588630 0.000000 2.857130 2.505920 1.560027 0.000000 4.707697 2.527498 1.556484 2.552187 0.000000 4.179646 2.530398 1.553272 2.518033 2.525980 0.000000 1.926720 1.463698 2.495650 1.554135 2.816293 2.998238 0.000000 4.120679 1.503120 2.532895 3.005620 1.575274 2.883877 2.383259 0.000000 3.331463 1.496724 2.518138 2.840613 2.993417 1.571447 2.444213 2.453041 0.000000 4.947545 3.692965 1.104480 2.193390 2.197353 2.198076 3.462815 3.505815 3.493552 0.000000 2.768383 3.132662 2.193995 1.104476 3.504814 2.675986 2.209648 3.920374 3.064008 2.586238 0.000000 3.407620 3.344076 2.222358 1.105286 2.911053 3.497389 2.192898 3.568635 3.903965 2.501898 1.783041 0.000000 5.712128 3.332765 2.194308 3.514074 1.105885 2.811903 3.861444 2.223724 3.496069 2.503926 4.354822 3.882599 0.000000 5.021229 3.216699 2.196667 2.775798 1.106952 3.494810 3.116939 2.225327 3.949651 2.556508 3.824088 2.696268 1.782059 0.000000 4.319634 3.340832 2.196804 2.816654 3.495091 1.105961 3.535056 3.930511 2.218714 2.497013 2.523719 3.778886 3.783675 4.355107 0.000000 5.219909 3.209359 2.191892 3.488363 2.719956 1.106570 3.933604 3.172091 2.225258 2.573950 3.731101 4.367618 2.550655 3.762108 1.783434 0.000000 2.420788 2.091174 3.159077 2.224447 3.051031 3.932864 1.101481 2.533608 3.387749 4.045760 3.036424 2.371609 4.134522 3.010800 4.560362 4.768831 0.000000 4.327463 2.130541 3.353951 3.514824 2.231828 3.935316 2.667463 1.104994 3.402452 4.264987 4.515943 3.824460 2.913424 2.382039 4.944235 4.265687 2.338375 0.000000 4.894233 2.109933 3.216231 3.950248 2.231802 3.147513 3.331811 1.104163 2.624392 4.123694 4.763199 4.605377 2.382683 3.020274 4.231741 3.106583 3.562456 1.781931 0.000000 4.201488 2.111043 3.343821 3.894417 3.495392 2.228048 3.375854 2.734061 1.103713 4.266863 4.159817 4.926489 3.741624 4.528092 2.904372 2.384740 4.188855 3.674145 2.437738 0.000000 2.824995 2.104939 3.195065 3.090185 3.940727 2.226835 2.643442 3.393182 1.103008 4.094750 2.967752 4.174081 4.532878 4.805602 2.376325 3.023519 3.672127 4.215162 3.643948 1.781323 0.000000 2.4076153 1.0447664 1.0324837 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3314 LenP2D= 11937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.18D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.019368398647 -788.058339747214 -0.038971348567 -788.187526388182 -0.129186640968 -788.188755034904 -0.001228646722 -788.192577517894 -0.003822482990 -788.192617710021 -0.000040192127 -788.192630620695 -0.000012910674 -788.192635576020 -0.000004955325 -788.192635817546 -0.000000241526 -788.192635922159 -0.000000104612 -788.192636019906 -0.000000097747 -788.192636021554 -0.000000001648 -788.192636021685 -0.000000000131 -788.192636021682 0.000000000003 -788.192636021681 0.000000000001 -788.192636022 15 7.857303397273e+02 -3.010428863551e+03 8.592363764948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29217047. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24714161e+00 -4.23568901e-01 -1.96587603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040786920 -0.004535780 0.015951124 0.001689586 0.004805219 -0.001263582 0.003517971 0.008194512 0.001858007 -0.003504975 -0.012563803 -0.002985535 -0.011228206 -0.007201868 -0.004680931 -0.008884272 -0.009302921 0.006190888 -0.026263211 0.008139264 -0.010225386 -0.000885959 0.009183180 -0.007683064 0.005578500 0.005040738 0.010941711 -0.002394799 -0.004865239 -0.000764188 0.003615163 -0.002197516 0.003662063 0.001556232 -0.003603978 -0.005510522 -0.006732424 -0.001264136 0.001054278 -0.001723218 -0.003414356 -0.006237481 0.000637834 -0.005918811 0.003583335 -0.006813407 -0.000465253 0.002142678 -0.003254583 0.006379539 -0.002750418 0.005213731 0.002478789 -0.004255297 0.001881466 0.003768231 0.006369323 -0.000763164 0.007189139 -0.002745241 0.007970815 0.000155050 -0.002651761 0.040786920 0.008375991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.202969559083 -788.202983261761 -0.000013702679 -788.202983248237 0.000000013524 -788.202983298874 -0.000000050637 -788.202983302454 -0.000000003579 -788.202983302806 -0.000000000353 -788.202983302818 -0.000000000012 -788.202983302830 -0.000000000012 -788.202983303 8 7.851643337183e+02 -2.987858081889e+03 8.483461951736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29215531. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 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 V V V V V -100.666713 -14.002283 -9.978045 -9.929857 -9.919269 -9.914102 -9.904515 -9.901691 -9.897594 -9.145576 -6.970695 -6.958226 -6.957790 -0.872360 -0.739526 -0.728772 -0.684526 -0.664975 -0.571386 -0.568777 -0.548313 -0.467194 -0.451408 -0.441653 -0.435821 -0.372256 -0.367798 -0.365142 -0.353858 -0.345525 -0.341147 -0.335319 -0.312760 -0.295001 -0.275637 -0.272751 -0.241109 -0.235906 -0.177889 -0.022545 0.056162 0.086265 0.100008 0.106312 0.109319 0.112634 0.115160 0.135770 0.138277 0.144420 0.157865 0.164717 0.176711 0.186740 0.194227 0.207651 0.222063 0.230745 0.255505 0.264979 0.275319 0.281775 0.296827 0.308082 0.312467 0.318597 0.343189 0.348963 0.359918 0.366179 0.386278 0.400487 0.414323 0.416107 0.453814 0.464513 0.477035 0.488191 0.512922 0.524287 0.533092 0.605540 0.655726 0.704367 0.731999 0.780077 0.798312 0.836268 0.843269 0.895417 0.924482 0.966334 0.975933 0.980036 1.008673 1.030967 1.062021 1.074194 1.111799 1.140955 1.169217 1.194775 1.200149 1.213776 1.249034 1.284304 1.388989 1.433674 1.723421 5.927827 5.933463 5.960535 8.735291 22.423353 22.564627 22.588764 22.601800 22.652048 22.659474 22.670884 31.557452 217.618286 137.017030 22.047653 15.959755 15.958411 15.958071 15.959239 15.956950 15.957810 15.957746 21.398129 20.480231 20.496532 20.497101 1.637996 2.365164 1.538012 1.413283 2.050484 1.456501 1.419240 1.596686 1.163735 1.017004 1.147995 1.282727 1.172359 1.233178 1.202113 1.281850 1.191551 1.360088 1.464107 1.321970 1.301760 1.384320 1.437685 2.309499 2.341196 1.847004 2.468249 1.275033 1.268848 1.175521 1.171240 1.258037 1.244593 1.245447 1.285754 1.264567 1.271245 1.217402 1.462326 1.534335 1.400954 1.473686 1.236390 1.521441 1.626165 1.361118 1.377128 1.392144 1.394905 1.140189 1.415814 1.341878 1.595465 1.775286 2.071909 2.090556 1.588701 2.477242 2.077592 2.307792 2.177329 2.936306 2.121425 1.727154 1.917642 1.673328 2.049284 1.986892 2.008593 2.438284 2.872722 3.042435 2.592630 2.385629 2.732645 2.391847 2.840011 3.067766 3.040815 3.227391 3.127425 3.113540 3.004516 2.918765 2.728085 2.738999 2.693813 2.689241 2.700755 2.927632 2.719625 2.956267 3.014860 2.898349 2.819569 4.216241 16.521874 16.530568 16.564637 34.791423 57.414123 57.408403 57.405722 57.398309 57.392170 57.390331 57.369989 80.071035 561.780580 7.851643337183D+02 PT564.500S 2017-07-21T18:52:58.000+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 Cl N C C C C C C C H H H H H H H H H H H H -0.002712 0.051468 -0.122144 -0.420795 -0.467097 -0.471048 -0.497694 -0.479543 -0.458030 0.226540 0.247033 0.223121 0.219730 0.219268 0.223042 0.221357 0.312292 0.238391 0.243113 0.230488 0.263221 0.00000 -9.91410 -9.90452 -9.90169 -9.89759 -9.14558 -6.97070 -6.95823 -6.95779 -0.87236 -0.73953 -0.72877 -0.68453 -0.66497 -0.57139 -0.56878 -0.54831 -0.46719 -0.45141 -0.44165 -0.43582 -0.37226 -0.36780 -0.36514 -0.35386 -0.34552 -0.34115 -0.33532 -0.31276 -0.29500 -0.27564 -0.27275 -0.24111 -0.23591 -0.17789 -0.02255 0.05616 0.08627 0.10001 0.10631 0.10932 0.11263 0.11516 0.13577 0.13828 0.14442 0.15786 0.16472 0.17671 0.18674 0.19423 0.20765 0.22206 0.23075 0.25550 0.26498 0.27532 0.28177 0.29683 0.30808 0.31247 0.31860 0.34319 0.34896 0.35992 0.36618 0.38628 0.40049 0.41432 0.41611 0.45381 0.46451 0.47704 0.48819 0.51292 0.52429 0.53309 0.60554 0.65573 0.70437 0.73200 0.78008 0.79831 0.83627 0.84327 0.89542 0.92448 0.96633 0.97593 0.98004 1.00867 1.03097 1.06202 1.07419 1.11180 1.14095 1.16922 1.19477 1.20015 1.21378 1.24903 1.28430 1.38899 1.43367 1.72342 5.92783 5.93346 5.96053 8.73529 22.42335 22.56463 22.58876 22.60180 22.65205 22.65947 22.67088 31.55745 217.61829 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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|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|V|V|V|V|V -100.66671 -14.00228 -9.97804 -9.92986 -9.91927 -9.91410 -9.90452 -9.90169 -9.89759 -9.14558 -6.97070 -6.95823 -6.95779 -0.87236 -0.73953 -0.72877 -0.68453 -0.66497 -0.57139 -0.56878 -0.54831 -0.46719 -0.45141 -0.44165 -0.43582 -0.37226 -0.36780 -0.36514 -0.35386 -0.34552 -0.34115 -0.33532 -0.31276 -0.29500 -0.27564 -0.27275 -0.24111 -0.23591 -0.17789 -0.02255 0.05616 0.08627 0.10001 0.10631 0.10932 0.11263 0.11516 0.13577 0.13828 0.14442 0.15786 0.16472 0.17671 0.18674 0.19423 0.20765 0.22206 0.23075 0.25550 0.26498 0.27532 0.28177 0.29683 0.30808 0.31247 0.31860 0.34319 0.34896 0.35992 0.36618 0.38628 0.40049 0.41432 0.41611 0.45381 0.46451 0.47704 0.48819 0.51292 0.52429 0.53309 0.60554 0.65573 0.70437 0.73200 0.78008 0.79831 0.83627 0.84327 0.89542 0.92448 0.96633 0.97593 0.98004 1.00867 1.03097 1.06202 1.07419 1.11180 1.14095 1.16922 1.19477 1.20015 1.21378 1.24903 1.28430 1.38899 1.43367 1.72342 5.92783 5.93346 5.96053 8.73529 22.42335 22.56463 22.58876 22.60180 22.65205 22.65947 22.67088 31.55745 217.61829 0.39718 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0.03242 -0.25743 0.28095 -0.40669 -0.40193 -0.10971 0.28444 0.30383 0.32578 -0.71040 0.24655 -0.04977 0.26616 -0.36977 -0.58608 0.56068 -0.49615 0.53411 0.87577 0.36866 -0.09434 -1.22599 0.02351 0.40208 0.07087 0.01750 -0.60892 -0.40423 0.06012 -0.34341 0.77521 0.72953 -0.41117 0.04752 -1.18693 0.17808 -0.46261 0.46902 -1.23452 0.36003 -1.05517 1.06978 -2.17696 -0.88579 0.38636 -1.20038 0.62839 -2.09805 -0.43329 1.07352 -1.04956 -0.78384 0.02203 0.50928 0.45668 -0.90486 -0.08305 1.13195 1.13015 1.06726 0.03575 -1.52755 0.06852 0.84280 0.46699 -2.38657 -2.05099 -0.39398 0.99780 -0.25663 0.00389 -0.06711 -0.05840 -0.01318 -0.01369 0.07394 -0.02470 -0.10213 0.00674 -0.09068 -0.05902 0.00463 -0.00395 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97419 1.01179 1.08080 0.92291 1.78503 1.80247 1.79995 0.22935 0.22792 0.22821 0.69037 0.91327 0.88013 0.63603 0.99269 0.94364 1.15950 0.83065 0.84586 0.73265 0.97841 1.10735 0.90089 0.13457 0.25427 0.01415 1.17435 0.81415 0.72292 0.55930 0.85896 0.89136 0.85210 0.07376 0.15021 0.01478 1.17431 0.81420 0.72448 0.61799 0.86418 0.86348 0.92962 0.08104 0.11927 0.21894 1.17431 0.81422 0.72202 0.63335 0.89670 0.85081 0.90363 0.18272 0.08197 0.19214 1.17431 0.81423 0.72258 0.63176 0.89797 0.88120 0.87292 0.18125 0.15644 0.11800 1.17457 0.81395 0.73176 0.73043 0.71492 0.87597 0.90482 0.07749 0.13521 0.26067 1.17436 0.81418 0.73289 0.62171 0.81108 0.89688 0.90895 0.14254 0.15173 0.20957 1.17434 0.81419 0.73135 0.62009 0.92496 0.90057 0.80121 0.20821 0.18403 0.08918 0.51794 0.26663 0.50973 0.24879 0.51368 0.26328 0.51451 0.27189 0.51505 0.26949 0.51473 0.26684 0.51537 0.27350 0.51670 0.18968 0.51631 0.24694 0.51675 0.24179 0.51709 0.25774 0.51409 0.22280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N C C C C C C C H H H H H H H H H H H H -0.086626 0.041697 -0.111895 -0.407508 -0.451869 -0.450656 -0.419798 -0.463904 -0.448121 0.215438 0.241486 0.223045 0.213595 0.215459 0.218428 0.211126 0.293619 0.236746 0.241462 0.225170 0.263106 0.00000 -1.48590541e+00 -3.72829093e-01 -1.91687424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7768 -0.9476 -0.4872 3.9242 -70.0244 -62.8838 -58.3207 -2.3349 -0.2687 -0.2295 -6.2814 0.8592 5.4222 -2.3349 -0.2687 -0.2295 -75.8982 -0.8255 -2.1245 -23.2090 2.1510 3.3041 -14.4000 3.4109 0.5037 -1.5751 -1076.0114 -378.7082 -359.5846 9.4474 9.1065 0.9729 1.7866 2.4826 2.0130 -237.7548 -234.3252 -117.3554 0.9555 0.2685 2.7639 0 -788.2029833 4.898E-9 4.952E-5 -4.6700983,0.638792,4.0313063,-1.7359343,-0.1997564,-0.1706385 C01 [X(C7H12Cl1N1)] -1.4859054 -0.3728291 -0.1916874 @ -0.000123139 -0.000006900 -0.000062461 -0.000083527 0.000070089 -0.000002337 0.000013291 0.000068022 0.000047534 -0.000053476 -0.000062330 -0.000042810 -0.000045555 0.000008104 0.000013060 0.000001259 -0.000033472 0.000029330 0.000267315 -0.000050212 0.000005256 0.000019495 -0.000004697 -0.000063010 0.000013509 0.000059180 0.000047795 -0.000007896 -0.000039064 0.000019955 0.000015487 0.000005759 0.000039497 -0.000012390 -0.000023287 0.000005613 -0.000017512 0.000002803 0.000004748 -0.000012994 -0.000042184 -0.000010513 0.000006311 0.000003607 0.000033477 -0.000006992 0.000020553 0.000003120 -0.000051807 0.000006295 -0.000034527 0.000008470 -0.000005920 -0.000014983 0.000005185 0.000002259 0.000031834 0.000019616 0.000028147 -0.000005925 0.000045347 -0.000006753 -0.000044654 133.5346 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000145299 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 133.5346 0 1 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9505.inp" -scrdir="/scratch/" chk=000145299-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 000145299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000093 0.014443 0.004178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.020071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.1445662079 122 276 122 39 39 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 21 21 21 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 0 133.5346 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798919 0.000000 4.088067 2.588630 0.000000 2.857131 2.505920 1.560027 0.000000 4.707698 2.527498 1.556484 2.552187 0.000000 4.179647 2.530398 1.553271 2.518033 2.525980 0.000000 1.926720 1.463698 2.495650 1.554135 2.816294 2.998238 0.000000 4.120680 1.503120 2.532894 3.005620 1.575273 2.883876 2.383259 0.000000 3.331464 1.496724 2.518137 2.840612 2.993416 1.571446 2.444214 2.453040 0.000000 4.947545 3.692965 1.104481 2.193389 2.197354 2.198077 3.462816 3.505815 3.493551 0.000000 2.768384 3.132662 2.193994 1.104476 3.504814 2.675986 2.209648 3.920373 3.064008 2.586237 0.000000 3.407620 3.344076 2.222358 1.105286 2.911053 3.497389 2.192897 3.568635 3.903965 2.501898 1.783041 0.000000 5.712128 3.332765 2.194309 3.514075 1.105885 2.811903 3.861445 2.223724 3.496069 2.503927 4.354822 3.882600 0.000000 5.021230 3.216699 2.196667 2.775798 1.106953 3.494810 3.116940 2.225327 3.949651 2.556508 3.824088 2.696267 1.782060 0.000000 4.319635 3.340833 2.196804 2.816655 3.495092 1.105962 3.535056 3.930511 2.218714 2.497013 2.523719 3.778887 3.783676 4.355108 0.000000 5.219909 3.209359 2.191891 3.488363 2.719955 1.106570 3.933604 3.172090 2.225257 2.573951 3.731100 4.367618 2.550655 3.762108 1.783434 0.000000 2.420788 2.091174 3.159077 2.224447 3.051032 3.932864 1.101480 2.533609 3.387749 4.045760 3.036424 2.371608 4.134522 3.010800 4.560363 4.768830 0.000000 4.327463 2.130540 3.353951 3.514824 2.231829 3.935316 2.667463 1.104995 3.402451 4.264987 4.515943 3.824460 2.913425 2.382040 4.944236 4.265686 2.338375 0.000000 4.894234 2.109933 3.216231 3.950248 2.231802 3.147513 3.331811 1.104163 2.624392 4.123694 4.763198 4.605377 2.382682 3.020274 4.231742 3.106582 3.562456 1.781931 0.000000 4.201489 2.111043 3.343820 3.894417 3.495391 2.228048 3.375854 2.734060 1.103713 4.266863 4.159818 4.926489 3.741623 4.528092 2.904373 2.384739 4.188855 3.674145 2.437738 0.000000 2.824995 2.104939 3.195064 3.090185 3.940727 2.226834 2.643442 3.393182 1.103008 4.094749 2.967752 4.174081 4.532878 4.805602 2.376325 3.023518 3.672127 4.215161 3.643948 1.781323 0.000000 C7H12ClN 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 0 133.5346 AuxInfo=1/0/N:5,6,8,9,4,3,7,1,2/E:(1,2)(3,4)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s2s5;s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4076159 1.0447663 1.0324836 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= 3403 NPrTT= 16514 LenC2= 3314 LenP2D= 11937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.18D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.047633848643 -788.073242740268 -0.025608891625 -788.192484367800 -0.119241627532 -788.195463348832 -0.002978981031 -788.203203714416 -0.007740365584 -788.203297550412 -0.000093835996 -788.203311521193 -0.000013970781 -788.202989597208 0.000321923985 -788.202989708196 -0.000000110987 -788.202989930802 -0.000000222606 -788.202990030666 -0.000000099864 -788.202990034322 -0.000000003657 -788.202990034540 -0.000000000218 -788.202990034588 -0.000000000048 -788.202990034592 -0.000000000004 -788.202990035 15 7.851642349706e+02 -2.987857772758e+03 8.483459815446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29215735. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29215369. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 1.14D+02 4.13D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 9.87D+00 8.35D-01. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 4.31D-02 2.79D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 1.41D-05 4.70D-04. 31 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 7.56D-10 2.66D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 4.02D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.612 -3.860 76.007 1.043 -1.353 77.004 166.513 -10.575 122.435 3.025 -2.725 124.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619.400S 2017-07-21T18:55:57.000+02:00 -100.66673 -14.00228 -9.97804 -9.92986 -9.91927 -9.91410 -9.90451 -9.90169 -9.89760 -9.14559 -6.97071 -6.95824 -6.95780 -0.87236 -0.73953 -0.72877 -0.68453 -0.66497 -0.57139 -0.56878 -0.54831 -0.46719 -0.45141 -0.44165 -0.43582 -0.37226 -0.36779 -0.36514 -0.35386 -0.34553 -0.34116 -0.33532 -0.31276 -0.29500 -0.27564 -0.27275 -0.24112 -0.23591 -0.17789 -0.02254 0.05616 0.08626 0.10000 0.10630 0.10932 0.11262 0.11516 0.13577 0.13828 0.14442 0.15786 0.16472 0.17671 0.18674 0.19422 0.20765 0.22206 0.23074 0.25551 0.26497 0.27532 0.28178 0.29682 0.30807 0.31244 0.31860 0.34320 0.34897 0.35992 0.36618 0.38627 0.40047 0.41431 0.41611 0.45381 0.46451 0.47704 0.48817 0.51292 0.52428 0.53308 0.60558 0.65575 0.70439 0.73201 0.78010 0.79833 0.83627 0.84327 0.89541 0.92450 0.96634 0.97591 0.98003 1.00870 1.03094 1.06202 1.07420 1.11180 1.14095 1.16921 1.19478 1.20014 1.21377 1.24904 1.28431 1.38898 1.43368 1.72342 5.92783 5.93348 5.96053 8.73529 22.42335 22.56462 22.58876 22.60180 22.65205 22.65947 22.67089 31.55745 217.61827 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 Cl N C C C C C C C H H H H H H H H H H H H -0.086578 0.041786 -0.112017 -0.407474 -0.451716 -0.450742 -0.419844 -0.464010 -0.448218 0.215482 0.241482 0.223032 0.213588 0.215397 0.218484 0.211156 0.293636 0.236761 0.241467 0.225187 0.263141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N C C C C C C C -0.086578 0.041786 0.103465 0.057040 -0.022731 -0.021101 -0.126209 0.014218 0.040110 0.00000 -1.47157104e+00 -2.38765160e-01 -4.01384686e-01 1.00611943e+02 -3.85958227e+00 7.60073979e+01 1.04263194e+00 -1.35270576e+00 7.70044228e+01 -17.1951 -2.3974 0.0010 0.0028 0.0038 16.9217 83.3430 205.8981 226.5144 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 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 83.1570 205.8955 226.5106 286.3651 339.9275 343.1306 398.4975 509.5186 554.4718 593.5643 662.1125 750.1604 792.8509 795.6635 819.3615 866.6446 886.3926 919.8769 947.7781 976.9320 983.7728 1019.0684 1049.1789 1066.9359 1088.9622 1119.6798 1138.3910 1171.6988 1200.3610 1214.4304 1242.7067 1261.4415 1271.1722 1303.0871 1306.7681 1315.8281 1316.9347 1337.0830 1338.2370 1347.0469 1458.9555 1461.0370 1467.0521 1469.9542 1484.2506 2985.6222 2987.2951 3004.2691 3005.8815 3018.3835 3039.3490 3044.3560 3045.8183 3058.6005 3072.1990 3079.6932 3086.2464 3.0600 2.3527 3.4818 3.2793 2.5236 2.0832 2.4396 4.3270 3.9133 5.7097 3.1959 4.6725 2.1435 1.6687 1.3662 2.6151 2.4144 2.1928 2.6854 2.4735 2.3062 2.8688 2.9280 2.7608 1.5442 1.5304 1.1167 1.2270 1.3323 1.2758 1.2120 1.4251 1.4973 1.3192 1.3348 1.4061 1.4054 1.3670 1.4054 1.3380 1.0818 1.0772 1.0847 1.0798 1.0882 1.0599 1.0593 1.0609 1.0611 1.0615 1.0962 1.0967 1.1015 1.0944 1.1043 1.0995 1.1056 0.0125 0.0588 0.1053 0.1584 0.1718 0.1445 0.2283 0.6618 0.7088 1.1852 0.8255 1.5492 0.7939 0.6224 0.5404 1.1573 1.1176 1.0932 1.4213 1.3909 1.3150 1.7553 1.8990 1.8517 1.0789 1.1304 0.8527 0.9925 1.1310 1.1086 1.1028 1.3360 1.4255 1.3198 1.3430 1.4344 1.4361 1.4399 1.4829 1.4304 1.3567 1.3548 1.3755 1.3746 1.4124 5.5667 5.5698 5.6416 5.6489 5.6977 5.9662 5.9888 6.0209 6.0322 6.1409 6.1444 6.2046 1.3691 1.4976 0.3642 3.4652 10.9638 0.5561 1.3565 2.8159 14.1279 8.4620 45.1915 17.0472 13.5571 3.1616 21.0926 6.5957 11.4131 10.9314 40.3994 29.3081 6.9368 4.4563 16.9483 21.9141 2.3328 0.6336 0.3824 1.6636 14.2024 15.7207 7.3953 6.4483 14.2682 7.6400 4.5825 7.9862 3.4635 2.4531 0.6938 4.1122 6.7271 6.8890 14.6218 19.1936 6.4288 36.2653 33.1500 25.4850 63.6539 57.8641 19.2793 34.3556 24.8875 1.2706 8.8461 68.8874 34.3050 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.10 -0.08 0.00 -0.07 0.05 -0.04 0.01 0.00 0.02 -0.13 0.13 0.09 0.06 -0.09 -0.19 0.05 0.01 -0.02 -0.06 0.04 0.02 -0.02 0.06 -0.04 -0.09 0.01 -0.05 0.04 -0.03 -0.04 -0.11 0.32 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