Gaussian 09 GINC-KIMIK2022 CBGUSER 000265813 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.16799999999995 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:18SN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7892.inp" -scrdir="/scratch/" chk=000265813.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 2 4 11 4 5 6 7 8 12 9 13 11 14 10 15 10 16 17 18 1.7231 1.7508 1.3177 1.4542 1.4064 1.4054 1.3634 1.3964 1.0894 1.3971 1.0898 1.4568 1.0792 1.3989 1.0893 1.3986 1.0894 1.0889 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 1 1 3 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 5 6 6 3 7 7 8 12 12 9 13 13 11 14 14 10 15 15 10 16 16 9 17 17 7 18 18 94.2709 108.9501 119.7368 120.4888 119.7744 120.5192 108.7725 130.704 119.9424 119.8366 120.2201 119.8638 120.2536 119.88 111.7754 126.0007 122.2205 120.1921 119.8357 119.9722 120.2705 119.7651 119.9644 119.9563 120.0164 120.0273 116.2298 121.4996 122.2705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 13 13 4 4 14 14 5 5 15 15 6 6 16 16 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 11 3 7 7 18 1 7 1 7 8 12 8 12 9 13 9 13 11 14 11 14 10 15 10 15 10 16 10 16 2 18 2 18 9 17 9 17 8 17 8 17 0.2382 -179.6633 -0.3345 -0.0852 -179.9991 127.2962 -51.8656 -52.6308 128.2074 -179.6854 -0.0222 0.2422 179.9054 179.8123 -0.7725 -0.1147 179.3005 0.3338 179.6691 179.5712 -1.0936 -0.1762 179.8132 -179.838 0.1513 -0.0793 179.8955 -179.4967 0.478 -0.1724 179.7408 -179.5367 0.3765 -0.018 -179.987 179.9927 0.0236 0.1463 -179.8846 -179.8284 0.1407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3358 LenP2D= 11790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.02D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.01654 0.01824 0.01842 0.02017 0.02042 0.02077 0.02100 0.02107 0.02111 0.02115 0.02121 0.02127 0.03761 0.04558 0.12303 0.14633 0.15958 0.16000 0.16001 0.16007 0.16014 0.16103 0.22000 0.22005 0.22664 0.23463 0.24767 0.25200 0.26279 0.31537 0.34721 0.34844 0.34883 0.34897 0.34930 0.35076 0.36129 0.38981 0.40906 0.41592 0.41945 0.45039 0.45820 0.45910 0.49464 0.54364 0.61964 RFO step: Lambda=-2.93999873D-07. 1 2 0.00094266 0.00000070 0.00000079 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42529 3.42831 2.55206 2.77821 2.69331 2.69104 2.63780 2.66267 2.06968 2.66362 2.07304 2.71442 2.06157 2.67415 2.07031 2.67276 2.06988 2.06981 2.06814 1.62555 1.86379 2.10233 2.11628 2.06458 2.13651 1.89013 2.25654 2.10714 2.09195 2.08396 2.10979 2.08954 2.08378 1.96929 2.16583 2.14787 2.10107 2.08832 2.09377 2.09882 2.08878 2.09558 2.08496 2.09891 2.09931 2.07600 2.03328 2.17389 0.00363 -3.14133 -0.00418 -0.00230 -3.13906 2.91781 -0.21834 -0.22361 2.92343 3.13753 -0.02097 -0.00424 3.12046 -3.14129 -0.01258 0.00047 3.12919 0.00362 3.12460 3.14037 -0.02184 0.00442 3.13882 -3.12035 0.01405 0.00313 3.14000 -3.12562 0.01124 -0.00091 3.13544 -3.12213 0.01422 -0.00076 3.13859 -3.13514 0.00421 -0.00299 3.14084 -3.13984 0.00399 0.00007 0.00009 0.00003 -0.00018 0.00002 -0.00001 -0.00012 -0.00007 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 0.00005 -0.00010 0.00002 0.00000 -0.00002 -0.00003 -0.00009 0.00012 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00010 -0.00012 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00007 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00036 0.00079 0.00031 -0.00033 0.00009 0.00000 0.00004 -0.00006 -0.00005 -0.00008 -0.00003 -0.00030 0.00003 -0.00007 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00002 -0.00011 0.00000 -0.00008 0.00008 0.00008 -0.00034 0.00026 -0.00008 -0.00002 0.00009 -0.00006 -0.00016 0.00022 0.00040 -0.00076 0.00035 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00009 -0.00003 -0.00006 0.00003 -0.00059 0.00056 -0.00022 0.00016 0.00007 0.00033 -0.00011 -0.00049 -0.00037 -0.00032 -0.00020 -0.00013 -0.00046 -0.00030 -0.00062 -0.00004 -0.00010 0.00013 0.00007 0.00010 -0.00043 -0.00001 -0.00053 0.00025 0.00006 0.00057 0.00038 0.00009 -0.00001 0.00016 0.00005 -0.00030 0.00017 0.00024 0.00071 -0.00002 -0.00003 0.00017 0.00016 -0.00015 -0.00014 -0.00004 -0.00004 -0.00008 0.00000 -0.00008 -0.00019 0.00001 0.00004 -0.00020 -0.00006 -0.00002 -0.00007 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 0.00013 -0.00013 0.00008 0.00009 -0.00017 -0.00018 -0.00015 0.00032 0.00006 0.00002 -0.00007 0.00012 -0.00005 -0.00007 0.00011 -0.00010 -0.00001 0.00005 0.00004 -0.00008 -0.00002 0.00010 -0.00008 -0.00004 0.00004 0.00000 0.00004 0.00005 -0.00009 0.00004 0.00019 -0.00007 0.00000 0.00004 0.00213 0.00244 0.00184 0.00216 0.00003 0.00019 0.00031 0.00046 0.00012 0.00020 -0.00016 -0.00008 0.00008 0.00011 -0.00020 -0.00017 -0.00028 0.00015 -0.00044 -0.00001 -0.00001 0.00029 -0.00010 0.00021 -0.00006 -0.00009 -0.00009 -0.00013 0.00010 0.00017 -0.00033 -0.00026 0.00005 -0.00002 -0.00026 -0.00033 0.00028 0.00079 0.00023 -0.00052 0.00010 0.00004 -0.00016 -0.00012 -0.00007 -0.00015 -0.00005 -0.00029 0.00002 -0.00011 -0.00004 -0.00011 -0.00004 -0.00003 -0.00005 0.00015 -0.00024 0.00008 0.00001 -0.00009 -0.00009 -0.00049 0.00058 -0.00002 0.00000 0.00002 0.00006 -0.00021 0.00015 0.00051 -0.00086 0.00034 0.00003 0.00006 -0.00009 -0.00003 0.00015 -0.00013 0.00005 0.00001 -0.00006 0.00007 -0.00054 0.00047 -0.00018 0.00035 0.00000 0.00033 -0.00007 0.00164 0.00207 0.00152 0.00196 -0.00010 -0.00027 0.00001 -0.00016 0.00008 0.00010 -0.00003 -0.00001 0.00018 -0.00032 -0.00021 -0.00070 -0.00003 0.00021 0.00013 0.00037 0.00008 0.00028 0.00006 0.00026 -0.00036 0.00008 0.00015 0.00058 0.00008 0.00014 -0.00016 -0.00010 -0.00010 -0.00016 -0.00030 -0.00037 3.42557 3.42910 2.55228 2.77769 2.69340 2.69108 2.63764 2.66255 2.06961 2.66347 2.07298 2.71413 2.06159 2.67404 2.07027 2.67265 2.06984 2.06977 2.06809 1.62570 1.86355 2.10241 2.11629 2.06449 2.13641 1.88964 2.25712 2.10712 2.09195 2.08398 2.10985 2.08933 2.08393 1.96980 2.16497 2.14821 2.10110 2.08838 2.09369 2.09879 2.08893 2.09545 2.08501 2.09892 2.09926 2.07607 2.03274 2.17437 0.00345 -3.14098 -0.00418 -0.00197 -3.13913 2.91945 -0.21626 -0.22208 2.92539 3.13742 -0.02123 -0.00423 3.12030 -3.14121 -0.01248 0.00044 3.12918 0.00380 3.12428 3.14016 -0.02254 0.00439 3.13903 -3.12022 0.01442 0.00321 3.14028 -3.12556 0.01150 -0.00126 3.13552 -3.12198 0.01480 -0.00068 3.13874 -3.13530 0.00412 -0.00310 3.14068 -3.14014 0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000042 0.004747 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.297740e-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 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 2 4 11 4 5 6 7 8 12 9 13 11 14 10 15 10 16 17 18 1.8126 1.8142 1.3505 1.4702 1.4252 1.424 1.3959 1.409 1.0952 1.4095 1.097 1.4364 1.0909 1.4151 1.0956 1.4144 1.0953 1.0953 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 1 4 4 5 1 1 3 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 5 6 6 3 7 7 8 12 12 9 13 13 11 14 14 10 15 15 10 16 16 9 17 17 7 18 18 93.1372 106.7875 120.4545 121.2541 118.2915 122.4129 108.2966 129.29 120.7305 119.8602 119.4024 120.8823 119.7218 119.3918 112.8322 124.0929 123.0638 120.3824 119.6519 119.9644 120.2534 119.6782 120.0678 119.4593 120.2587 120.2819 118.9459 116.4985 124.5549 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 4 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 13 13 4 4 14 14 5 5 15 15 6 6 16 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 11 3 7 7 18 1 7 1 7 8 12 8 12 9 13 9 13 11 14 11 14 10 15 10 15 10 16 10 16 2 18 2 18 9 17 9 17 8 17 8 0.2079 -179.9851 -0.2394 -0.1317 -179.8551 167.1783 -12.5097 -12.8117 167.5002 179.767 -1.2013 -0.2427 178.789 -179.9827 -0.7206 0.0271 179.2891 0.2074 179.0262 179.93 -1.2512 0.2532 179.8413 -178.7829 0.8052 0.1795 179.9087 -179.085 0.6442 -0.0519 179.6475 -178.8847 0.8147 -0.0434 179.8282 -179.6302 0.2414 -0.1715 179.9569 -179.8996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.16799999999995 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:18SN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.723101 0.000000 2.786731 3.959649 0.000000 1.750833 2.546338 1.454165 0.000000 3.904520 4.915990 1.406394 2.474142 0.000000 3.296308 4.703442 1.405448 2.482691 2.432354 0.000000 2.541749 2.357007 2.561087 1.363354 3.201195 3.663983 0.000000 5.068868 6.239742 2.426621 3.754083 1.396434 2.801343 4.550488 0.000000 4.619369 6.074833 2.425414 3.759531 2.799532 1.397100 4.885312 2.422138 0.000000 5.362895 6.732506 2.801938 4.256074 2.423177 2.424399 5.247059 1.398908 1.398553 0.000000 2.485996 1.317721 3.763324 2.335498 4.524033 4.722792 1.456789 5.896816 6.049962 6.546813 0.000000 4.133653 4.839568 2.165468 2.688521 1.089390 3.419036 3.029013 2.160595 3.888917 3.411426 4.290295 0.000000 3.064407 4.458790 2.169415 2.710347 3.422359 1.089808 3.854207 3.891112 2.157919 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3.917412 2.169773 3.437970 4.853994 4.356750 0.000000 3.679041 3.406376 2.947764 2.201301 2.929640 4.333265 1.090934 4.282850 5.342602 5.329447 2.227840 2.280517 4.828794 0.000000 6.309613 7.263450 3.452391 4.682691 2.170949 3.916061 5.154843 1.095563 3.437935 2.179778 6.582866 2.488762 5.012975 4.736723 0.000000 5.193245 6.893407 3.452924 4.691871 3.918702 2.171492 5.989698 3.438541 1.095334 2.180036 7.018888 5.013751 2.490270 6.368416 4.346506 0.000000 6.577990 8.000157 3.948339 5.418482 3.442833 3.441759 6.389867 2.182714 2.182297 1.095296 7.707109 4.340487 4.341629 6.347722 2.514222 2.515464 0.000000 3.598681 2.083376 4.780426 3.397104 5.314046 5.906517 2.245955 6.720775 7.199113 7.555666 1.094413 4.848430 5.941737 2.652405 7.308117 8.075912 8.634490 0.000000 2.7267584 0.5788309 0.4795460 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3349 LenP2D= 11731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -799.070517921598 -799.101181249568 -0.030663327970 -799.281055651420 -0.179874401852 -799.288926760422 -0.007871109002 -799.307425501919 -0.018498741497 -799.309553249893 -0.002127747974 -799.309816061952 -0.000262812059 -799.309834123444 -0.000018061492 -799.309837512858 -0.000003389414 -799.309902763232 -0.000065250373 -799.309902861710 -0.000000098478 -799.309902822934 0.000000038776 -799.309902900111 -0.000000077177 -799.309902905986 -0.000000005875 -799.309902906211 -0.000000000225 -799.309902906253 -0.000000000042 -799.309902906253 0.000000000000 -799.309902906 17 7.968373849768e+02 -3.111305968022e+03 8.985214960384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18316955e+00 6.05180434e-01 -4.53410118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008890132 -0.034334415 0.021768179 0.035348091 -0.012212358 0.009202160 0.003641113 0.002716779 -0.001441803 -0.014993097 0.000384395 -0.002651354 0.001396727 0.007145132 0.000295535 0.000562128 -0.007448101 -0.000321283 0.025448710 0.015384504 -0.005922623 -0.005179723 0.008972789 0.002233750 -0.004389015 -0.009458839 -0.002677842 -0.011216734 -0.000322498 -0.000021558 -0.018216764 0.026511304 -0.018175845 0.002553492 0.002747727 0.001630205 0.002958810 -0.002572622 -0.001155759 -0.004785035 0.005376549 -0.004542352 -0.002269658 0.003422857 0.001302253 -0.001982401 -0.003419639 -0.001320264 -0.004563466 -0.000182244 0.000055328 0.004576953 -0.002711319 0.001743273 0.035348091 0.010896259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -799.320568354160 -799.320617762900 -0.000049408739 -799.320611175207 0.000006587692 -799.320618858729 -0.000007683522 -799.320688837581 -0.000069978852 -799.320688702027 0.000000135554 -799.320688941101 -0.000000239074 -799.320688973771 -0.000000032670 -799.320689040061 -0.000000066290 -799.320689040838 -0.000000000777 -799.320689040906 -0.000000000068 -799.320689040924 -0.000000000018 -799.320689040917 0.000000000007 -799.320689041 13 7.961942903100e+02 -3.089651199571e+03 8.880820925333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 V V V V V V V -88.134122 -14.031301 -9.959330 -9.947057 -9.942842 -9.924614 -9.924332 -9.923677 -9.922698 -9.922412 -9.922052 -7.734493 -5.757256 -5.751902 -5.745478 -0.874957 -0.797960 -0.742182 -0.694770 -0.683183 -0.681941 -0.581140 -0.565722 -0.522870 -0.509843 -0.481321 -0.447134 -0.421474 -0.417704 -0.389976 -0.383292 -0.372444 -0.366917 -0.338955 -0.334910 -0.321913 -0.307199 -0.275114 -0.246195 -0.244440 -0.237931 -0.215832 -0.097073 -0.054505 -0.040634 -0.032275 0.016017 0.027337 0.084318 0.096020 0.103980 0.118557 0.126260 0.129503 0.147867 0.156832 0.174899 0.202663 0.211142 0.220591 0.228358 0.254327 0.263707 0.270548 0.282326 0.292192 0.313708 0.313919 0.327961 0.340259 0.347804 0.354560 0.365144 0.376088 0.380247 0.381632 0.388289 0.402555 0.413665 0.419068 0.426623 0.447268 0.449176 0.472902 0.474100 0.492358 0.497995 0.532439 0.545422 0.559355 0.583772 0.599573 0.604122 0.635543 0.647009 0.658400 0.695237 0.723335 0.762275 0.783464 0.861874 0.876585 0.908376 0.932837 0.942917 0.958459 0.987916 1.029694 1.102062 1.129191 1.149533 1.177839 1.211346 1.267558 1.301605 1.414319 1.463931 5.070701 5.115030 5.192529 7.384174 22.265371 22.455208 22.505702 22.540482 22.589573 22.646901 22.668064 22.716220 22.761673 31.448209 191.635351 121.095976 22.047976 15.953985 15.954820 15.954768 15.954269 15.954589 15.954548 15.955669 15.955980 15.955970 18.393565 17.455188 17.461220 17.472289 1.857021 1.518224 1.738261 1.681608 1.797683 1.986486 1.661887 1.441326 1.694760 1.440643 1.189520 1.274162 1.391518 1.368172 1.192126 1.438445 1.375616 1.269217 1.105990 1.577128 1.481339 1.712480 1.221218 1.960866 1.246752 1.589673 1.364213 1.646796 1.415237 2.245852 1.684266 1.645821 2.342219 1.257597 1.719018 1.309030 1.161065 1.216856 1.255271 1.383746 1.143559 1.301423 0.935980 1.189354 1.664269 1.089226 1.285299 1.301261 1.420531 1.312970 1.612772 1.380475 1.358180 1.602959 2.129772 1.623546 1.583762 1.448360 1.674681 1.594540 1.819655 2.154818 1.911983 1.906465 2.172026 1.861457 2.070225 1.571942 1.857568 2.563229 2.130185 2.363557 2.236292 2.454438 2.386426 2.401723 2.313468 2.809974 2.833368 1.957735 2.551917 2.610325 2.257442 2.602106 2.197429 2.659680 2.891461 2.824599 3.019686 2.943968 2.894133 2.991835 3.074967 2.731606 2.573087 3.122357 2.800550 2.897044 2.744597 2.874015 3.380184 2.884122 13.835174 13.881143 13.861912 29.756004 57.411411 57.406884 57.408263 57.405780 57.399499 57.395365 57.396898 57.392529 57.379274 80.069221 495.228778 7.961942903100D+02 PT783.800S Sun Mar 4 18:19:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C C C H H H H H H H 0.418488 -0.345797 0.464005 -0.288937 -0.397766 -0.381023 -0.324389 -0.218762 -0.217437 -0.237000 -0.221106 0.251829 0.255675 0.274950 0.235075 0.235313 0.237251 0.259631 0.00000 -9.92461 -9.92433 -9.92368 -9.92270 -9.92241 -9.92205 -7.73449 -5.75726 -5.75190 -5.74548 -0.87496 -0.79796 -0.74218 -0.69477 -0.68318 -0.68194 -0.58114 -0.56572 -0.52287 -0.50984 -0.48132 -0.44713 -0.42147 -0.41770 -0.38998 -0.38329 -0.37244 -0.36692 -0.33896 -0.33491 -0.32191 -0.30720 -0.27511 -0.24620 -0.24444 -0.23793 -0.21583 -0.09707 -0.05451 -0.04063 -0.03228 0.01602 0.02734 0.08432 0.09602 0.10398 0.11856 0.12626 0.12950 0.14787 0.15683 0.17490 0.20266 0.21114 0.22059 0.22836 0.25433 0.26371 0.27055 0.28233 0.29219 0.31371 0.31392 0.32796 0.34026 0.34780 0.35456 0.36514 0.37609 0.38025 0.38163 0.38829 0.40256 0.41366 0.41907 0.42662 0.44727 0.44918 0.47290 0.47410 0.49236 0.49799 0.53244 0.54542 0.55936 0.58377 0.59957 0.60412 0.63554 0.64701 0.65840 0.69524 0.72334 0.76228 0.78346 0.86187 0.87658 0.90838 0.93284 0.94292 0.95846 0.98792 1.02969 1.10206 1.12919 1.14953 1.17784 1.21135 1.26756 1.30161 1.41432 1.46393 5.07070 5.11503 5.19253 7.38417 22.26537 22.45521 22.50570 22.54048 22.58957 22.64690 22.66806 22.71622 22.76167 31.44821 191.63535 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22719 0.97966 1.00589 1.11047 0.86328 1.78798 1.79775 1.80716 0.21213 0.21046 0.20945 0.57052 0.69701 0.81084 0.26981 0.52586 0.84478 1.16031 0.82979 0.92271 0.91081 0.92985 0.93952 0.88148 0.26556 0.13418 0.34280 1.17436 0.81390 0.75576 0.42064 0.88922 0.92665 0.78833 -0.21441 -0.28356 0.18894 1.17446 0.81383 0.74574 0.70245 0.92007 0.85589 0.79082 -0.06104 0.03701 0.29532 1.17438 0.81402 0.75277 0.55484 0.92502 0.92381 0.76173 0.08055 0.14394 0.23773 1.17439 0.81402 0.75218 0.56383 0.92715 0.92223 0.76080 0.08941 0.12749 0.24138 1.17434 0.81412 0.75035 0.50708 0.89104 0.93112 0.80931 0.03624 0.13686 0.24353 1.17441 0.81413 0.75561 0.52790 0.91982 0.93167 0.75359 0.01518 0.09420 0.24126 1.17441 0.81413 0.75602 0.52750 0.91960 0.93308 0.75245 0.01019 0.10115 0.23879 1.17443 0.81416 0.75735 0.52991 0.94215 0.90727 0.74894 0.14826 -0.02160 0.23666 1.17446 0.81412 0.77685 0.46080 0.94281 0.86421 0.77111 0.16206 0.03351 0.22247 0.51707 0.25433 0.51459 0.25075 0.51077 0.23749 0.51541 0.25359 0.51528 0.25257 0.51517 0.24995 0.50925 0.23035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C C C H H H H H H H 0.328630 -0.317007 0.540168 -0.274559 -0.368797 -0.372878 -0.293992 -0.227763 -0.227324 -0.237518 -0.222400 0.228597 0.234666 0.251741 0.231004 0.232154 0.234877 0.260402 0.00000 -1.28875799e+00 7.86468856e-01 -6.32434368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2757 1.9990 -0.1607 3.8408 -73.1948 -62.7691 -76.2793 7.7692 -0.6838 0.6114 -2.4471 7.9787 -5.5316 7.7692 -0.6838 0.6114 -117.5451 36.6108 8.8072 -20.4097 39.9216 1.2154 -10.3721 9.6489 1.4441 -4.3116 -2404.0140 -538.2144 -95.3126 183.5257 3.6292 69.0625 -1.4634 16.0995 -6.7621 -451.1821 -449.1202 -122.3187 -1.1739 2.5367 16.7231 0 -799.320689 5.211E-9 8.598E-5 -1.8193439,5.9319391,-4.1125952,5.7761824,-0.5084221,0.454588 C01 [X(C9H7N1S1)] -1.288758 0.7864689 -0.0632434 @ -0.000007596 -0.000059773 -0.000004598 0.000169035 -0.000010534 0.000021428 0.000209639 -0.000072823 0.000014635 -0.000311316 0.000295310 -0.000067551 -0.000075686 0.000038658 -0.000012075 -0.000095960 -0.000009478 0.000006054 0.000141551 -0.000195616 0.000086541 0.000037830 -0.000036502 0.000010500 0.000047008 0.000026225 -0.000012691 0.000049413 0.000006372 0.000002863 -0.000119791 0.000092566 -0.000049873 -0.000011971 -0.000025889 0.000013805 0.000007030 0.000030548 -0.000005784 -0.000064857 -0.000030291 -0.000013872 -0.000000306 -0.000020075 -0.000008303 -0.000007930 0.000023804 0.000010951 0.000016846 -0.000003026 -0.000007422 0.000017059 -0.000049475 0.000015393 154.16799999999995 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:18SN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265813 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H7NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:18SN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8434.inp" -scrdir="/scratch/" chk=000265813-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 000265813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000087 0.021703 0.005763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.692681e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.0541358083 132 304 132 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:18SN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.812586 0.000000 2.883039 4.075070 0.000000 1.814181 2.633751 1.470167 0.000000 4.188279 5.098658 1.425236 2.513313 0.000000 3.211399 4.800867 1.424038 2.522243 2.446029 0.000000 2.613364 2.401005 2.590145 1.395862 3.090261 3.844907 0.000000 5.337255 6.432940 2.463540 3.807546 1.409026 2.820509 4.494958 0.000000 4.612329 6.200799 2.464784 3.814888 2.823378 1.409525 5.044530 2.443684 0.000000 5.517817 6.908624 2.853044 4.323190 2.450466 2.448675 5.314204 1.415100 1.414362 0.000000 2.554075 1.350492 3.791918 2.359607 4.492784 4.849971 1.436410 5.893071 6.170643 6.617102 0.000000 4.524897 5.057455 2.187505 2.734287 1.095228 3.443040 2.784465 2.167976 3.918425 3.437773 4.200771 0.000000 2.758423 4.507205 2.186394 2.747610 3.444025 1.097003 4.128913 3.917412 2.169773 3.437970 4.853994 4.356750 0.000000 3.679041 3.406377 2.947764 2.201302 2.929640 4.333265 1.090934 4.282850 5.342601 5.329447 2.227840 2.280517 4.828794 0.000000 6.309613 7.263451 3.452391 4.682691 2.170949 3.916061 5.154843 1.095564 3.437935 2.179778 6.582866 2.488761 5.012975 4.736723 0.000000 5.193244 6.893407 3.452923 4.691870 3.918702 2.171492 5.989698 3.438540 1.095334 2.180035 7.018887 5.013751 2.490270 6.368415 4.346506 0.000000 6.577990 8.000158 3.948339 5.418483 3.442833 3.441759 6.389868 2.182714 2.182298 1.095296 7.707109 4.340487 4.341629 6.347722 2.514222 2.515465 0.000000 3.598682 2.083377 4.780426 3.397103 5.314046 5.906517 2.245954 6.720775 7.199112 7.555665 1.094414 4.848430 5.941737 2.652405 7.308117 8.075911 8.634490 0.000000 C9H7NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:10,8,9,5,6,7,11,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:18SN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s6;s8s9;s2s7;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.7267585 0.5788309 0.4795460 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= 3570 NPrTT= 18017 LenC2= 3349 LenP2D= 11731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -799.087025636705 -799.095999667125 -0.008974030420 -799.290568224091 -0.194568556966 -799.294339615045 -0.003771390953 -799.315642108909 -0.021302493864 -799.319931496453 -0.004289387545 -799.320529231507 -0.000597735054 -799.320554870270 -0.000025638763 -799.320558776327 -0.000003906056 -799.320689492409 -0.000130716082 -799.320689570406 -0.000000077997 -799.320689563056 0.000000007350 -799.320689667707 -0.000000104650 -799.320689673337 -0.000000005631 -799.320689673716 -0.000000000379 -799.320689673763 -0.000000000047 -799.320689673772 -0.000000000009 -799.320689673783 -0.000000000011 -799.320689674 18 7.961942456825e+02 -3.089651182454e+03 8.880821112896e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712801. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.63D-15 1.75D-09 XBig12= 6.15D+02 2.11D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 2.21D+02 4.12D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 8.25D-01 1.27D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 6.19D-04 3.00D-03. 44 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 1.71D-07 3.79D-05. 11 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 2.08D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 3.03D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.776 -6.874 121.639 -1.080 -0.172 46.305 413.590 -14.862 292.109 -2.311 2.057 68.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.100S Sun Mar 4 18:22:10 2018 -88.13412 -14.03130 -9.95932 -9.94706 -9.94284 -9.92461 -9.92433 -9.92368 -9.92270 -9.92241 -9.92205 -7.73450 -5.75726 -5.75190 -5.74548 -0.87496 -0.79796 -0.74218 -0.69477 -0.68318 -0.68194 -0.58114 -0.56572 -0.52287 -0.50984 -0.48132 -0.44714 -0.42147 -0.41770 -0.38997 -0.38329 -0.37244 -0.36692 -0.33896 -0.33491 -0.32191 -0.30720 -0.27511 -0.24619 -0.24444 -0.23793 -0.21583 -0.09707 -0.05450 -0.04063 -0.03227 0.01602 0.02734 0.08431 0.09602 0.10398 0.11856 0.12626 0.12950 0.14787 0.15684 0.17490 0.20267 0.21115 0.22059 0.22836 0.25433 0.26371 0.27055 0.28234 0.29220 0.31371 0.31392 0.32797 0.34026 0.34780 0.35456 0.36514 0.37608 0.38023 0.38163 0.38829 0.40255 0.41366 0.41907 0.42662 0.44727 0.44918 0.47290 0.47410 0.49236 0.49800 0.53243 0.54542 0.55935 0.58376 0.59958 0.60412 0.63554 0.64700 0.65840 0.69523 0.72334 0.76228 0.78346 0.86186 0.87659 0.90838 0.93284 0.94292 0.95845 0.98793 1.02969 1.10206 1.12919 1.14955 1.17785 1.21135 1.26756 1.30161 1.41432 1.46392 5.07070 5.11505 5.19253 7.38417 22.26537 22.45521 22.50570 22.54048 22.58957 22.64690 22.66806 22.71622 22.76167 31.44821 191.63535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C C C H H H H H H H 0.328619 -0.317017 0.540248 -0.274510 -0.368813 -0.372916 -0.294025 -0.227761 -0.227316 -0.237543 -0.222395 0.228590 0.234665 0.251739 0.231001 0.232148 0.234888 0.260398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.328619 -0.317017 0.540248 -0.274510 -0.140223 -0.138251 -0.042286 0.003240 0.004832 -0.002655 0.038003 0.00000 1.33078724e+00 7.10186908e-01 9.01178771e-02 1.93775530e+02 -6.87439753e+00 1.21638580e+02 -1.08043934e+00 -1.71592560e-01 4.63050601e+01 -0.6497 -0.0022 0.0021 0.0023 3.4419 11.2914 22.9152 103.4158 141.7996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7657 103.4147 141.7958 247.0733 301.9534 376.0045 396.8311 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