Gaussian 09 GINC-KIMIK2068 CBGUSER 000130076 EM64L-G09RevD.01 4-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 192.19609999999994 0 1 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11762.inp" -scrdir="/scratch/" chk=000130076.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130076 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 12 13 4 12 17 12 14 5 6 7 10 8 11 9 15 9 16 18 19 20 21 22 23 24 14 25 26 1.713 1.715 1.4141 1.3662 1.0172 1.3109 1.3812 1.395 1.395 1.3948 1.4945 1.3949 1.4943 1.3948 1.0869 1.3949 1.0868 1.0861 1.0951 1.0949 1.0955 1.0947 1.0951 1.0957 1.3791 1.0806 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 12 12 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 19 19 20 6 6 6 22 22 23 1 1 2 1 1 14 3 3 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 12 17 17 14 5 6 6 7 10 10 8 11 11 9 15 15 9 16 16 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 14 25 25 13 26 26 88.9934 129.8656 112.1892 117.857 108.6266 120.0048 120.0028 119.9923 120.0104 121.2139 118.7757 119.9927 121.217 118.7902 119.9975 120.9886 119.014 120.0038 120.964 119.0321 120.0033 120.003 119.9937 110.6041 110.401 111.8483 109.3256 107.0985 107.4416 110.4246 110.8272 111.7108 109.3883 107.531 106.8285 119.0858 116.8673 124.0468 109.5999 121.7778 128.6223 115.9128 119.1639 124.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 17 17 4 4 17 17 14 14 12 12 2 2 6 6 2 2 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 15 15 6 6 16 16 1 1 25 25 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 12 12 13 13 4 4 4 4 12 12 12 12 12 12 14 14 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 2 3 14 25 5 6 5 6 1 3 1 3 1 2 13 26 7 10 7 10 8 11 8 11 9 15 9 15 19 20 21 19 20 21 9 16 9 16 22 23 24 22 23 24 8 18 8 18 7 18 7 18 3 26 3 26 179.8992 -0.0606 0.0703 -179.9801 -96.6152 83.4413 86.9296 -93.014 -173.0009 6.9558 3.2864 -176.7569 0.03 -179.9277 0.0288 179.9884 -179.9355 0.0457 0.0081 179.9892 179.9426 -0.0658 -0.0009 179.9907 -0.0098 -179.9525 -179.9914 0.0658 -56.4348 64.6989 -175.7198 123.5466 -115.3197 4.2616 -0.0045 179.9127 -179.9963 -0.0791 -69.0482 52.3284 171.332 110.9435 -127.6798 -8.6763 0.0044 -179.9598 179.9483 -0.016 0.0027 179.967 -179.916 0.0482 -0.0723 179.9708 179.9826 0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5893 LenP2D= 19829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00537 0.01008 0.01245 0.01609 0.01696 0.01968 0.02046 0.02097 0.02156 0.02158 0.02159 0.02169 0.02173 0.02223 0.02238 0.02415 0.03352 0.04232 0.07099 0.07235 0.07264 0.07354 0.11058 0.15765 0.15921 0.15964 0.15998 0.16001 0.16007 0.16009 0.16048 0.16071 0.16086 0.16206 0.17188 0.20725 0.22139 0.22971 0.23686 0.24645 0.24953 0.25296 0.25813 0.28340 0.32344 0.33000 0.33745 0.34117 0.34187 0.34219 0.34241 0.34330 0.34372 0.35170 0.35184 0.35303 0.35814 0.35922 0.36180 0.42558 0.42595 0.44564 0.44863 0.46429 0.46537 0.46638 0.48497 0.49140 0.50846 0.54436 0.61496 RFO step: Lambda=-9.58826260D-07. 1 2 3 0.00196178 0.00000277 0.00000000 0.00000253 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.52596 3.42072 2.72327 2.61216 1.92999 2.50380 2.65125 2.69805 2.69333 2.67223 2.87063 2.67880 2.85968 2.66792 2.07168 2.66524 2.07171 2.07021 2.09678 2.08958 2.08378 2.08917 2.08934 2.08448 2.60809 2.05417 2.06153 1.51085 2.19549 2.03360 2.02822 1.94740 2.04872 2.11052 2.12270 2.06935 2.10945 2.10434 2.05598 2.12946 2.09755 2.10757 2.07940 2.09610 2.11986 2.07065 2.09252 2.09048 2.09626 2.09642 1.96116 1.94549 1.93153 1.87213 1.86461 1.88503 1.92774 1.94387 1.93546 1.85998 1.90014 1.89447 2.06847 1.99172 2.22298 1.92958 2.09323 2.26036 2.04510 2.06661 2.17139 -3.13466 0.01264 -0.01401 3.12329 -2.15303 1.04144 0.73582 -2.35290 -3.12090 0.01413 0.27275 -2.87540 -0.00757 3.14034 -0.00417 -3.13246 -3.10130 0.04965 -0.01297 3.13797 3.11609 -0.00431 0.02963 -3.09077 -0.01142 -3.13663 3.12085 -0.00436 -1.21726 0.88486 2.98312 1.93387 -2.24719 -0.14893 -0.02274 3.13755 3.09806 -0.02484 -1.31996 0.74330 2.85511 1.84333 -2.37660 -0.26479 0.01821 -3.13114 -3.13991 -0.00608 -0.00062 -3.13445 3.12204 -0.01179 0.01391 3.14133 -3.12286 0.00456 0.00029 -0.00039 -0.00018 0.00000 0.00007 -0.00010 -0.00006 0.00005 0.00001 -0.00002 0.00003 0.00001 0.00007 0.00007 0.00000 0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00017 0.00001 -0.00002 0.00002 0.00014 -0.00008 -0.00005 0.00008 0.00005 -0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00011 0.00012 0.00009 0.00003 -0.00012 -0.00008 0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00168 -0.00064 -0.00037 -0.00027 0.00020 -0.00061 -0.00020 0.00002 -0.00006 -0.00010 0.00003 0.00007 0.00015 0.00017 -0.00002 0.00004 -0.00002 0.00001 0.00011 -0.00005 0.00004 -0.00003 0.00004 0.00009 0.00018 0.00004 -0.00005 -0.00015 0.00123 -0.00078 -0.00064 0.00063 0.00041 -0.00023 -0.00017 0.00012 -0.00016 0.00004 0.00022 -0.00005 -0.00017 -0.00003 0.00015 -0.00012 -0.00016 0.00024 -0.00009 0.00001 0.00002 -0.00003 -0.00022 0.00018 0.00012 0.00021 -0.00034 0.00004 0.00052 -0.00007 -0.00008 0.00002 -0.00019 -0.00021 -0.00029 -0.00056 0.00084 0.00039 -0.00051 0.00011 -0.00032 0.00014 0.00017 -0.00029 0.00068 -0.00045 -0.00009 -0.00025 -0.00049 -0.00127 -0.00151 0.00095 -0.00018 0.00198 0.00085 -0.00071 0.00037 0.00036 0.00024 -0.00017 -0.00060 0.00008 -0.00036 0.00027 0.00048 0.00000 0.00021 -0.00015 -0.00005 0.00028 0.00038 0.00093 0.00117 0.00142 0.00048 0.00072 0.00097 0.00001 0.00009 -0.00020 -0.00011 -0.00121 -0.00090 -0.00127 -0.00100 -0.00069 -0.00106 0.00016 0.00031 0.00006 0.00021 -0.00008 -0.00024 -0.00017 -0.00032 0.00018 0.00031 -0.00020 -0.00008 0.00053 -0.00071 -0.00033 0.00011 0.00002 0.00001 -0.00004 0.00006 0.00004 -0.00005 0.00006 -0.00004 0.00009 0.00002 0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00004 0.00002 0.00004 -0.00003 0.00002 0.00017 -0.00001 -0.00003 0.00002 -0.00016 0.00008 0.00024 0.00016 -0.00001 0.00003 0.00000 -0.00002 -0.00009 0.00011 0.00000 -0.00009 0.00010 0.00004 -0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00003 -0.00005 0.00007 0.00007 -0.00003 -0.00004 -0.00003 0.00007 -0.00003 0.00010 0.00001 -0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00024 0.00023 0.00027 0.00037 -0.00065 -0.00021 0.00013 0.00005 0.00029 -0.00076 -0.00031 -0.00050 -0.00108 -0.00159 -0.00026 -0.00077 0.00148 0.00269 0.00069 0.00189 0.00159 0.00043 -0.00191 -0.00025 -0.00063 -0.00034 -0.00011 0.00018 0.00060 0.00029 0.00007 -0.00024 0.00011 0.00003 -0.00018 -0.00026 0.00217 0.00215 0.00207 0.00247 0.00245 0.00236 -0.00003 -0.00018 0.00027 0.00012 -0.00052 -0.00046 -0.00055 -0.00083 -0.00077 -0.00086 -0.00007 -0.00005 0.00001 0.00003 0.00003 0.00001 0.00018 0.00016 0.00130 -0.00047 0.00151 -0.00026 0.00221 -0.00136 -0.00070 -0.00016 0.00022 -0.00060 -0.00024 0.00008 -0.00002 -0.00014 0.00009 0.00002 0.00024 0.00020 -0.00003 0.00009 -0.00003 0.00002 0.00009 0.00000 0.00006 0.00000 0.00001 0.00011 0.00035 0.00003 -0.00007 -0.00013 0.00107 -0.00069 -0.00040 0.00078 0.00040 -0.00020 -0.00017 0.00010 -0.00025 0.00015 0.00022 -0.00015 -0.00007 0.00001 0.00014 -0.00015 -0.00014 0.00019 -0.00005 -0.00002 -0.00003 0.00005 -0.00015 0.00015 0.00008 0.00017 -0.00027 0.00001 0.00061 -0.00006 -0.00013 0.00001 -0.00019 -0.00026 -0.00027 -0.00080 0.00107 0.00066 -0.00013 -0.00053 -0.00053 0.00028 0.00023 0.00000 -0.00008 -0.00076 -0.00060 -0.00133 -0.00208 -0.00153 -0.00228 0.00243 0.00251 0.00266 0.00275 0.00088 0.00080 -0.00156 -0.00001 -0.00079 -0.00094 -0.00003 -0.00018 0.00087 0.00077 0.00007 -0.00003 -0.00004 -0.00002 0.00010 0.00013 0.00310 0.00332 0.00349 0.00295 0.00317 0.00334 -0.00002 -0.00009 0.00008 0.00001 -0.00173 -0.00136 -0.00181 -0.00183 -0.00146 -0.00192 0.00009 0.00026 0.00007 0.00024 -0.00006 -0.00023 0.00001 -0.00016 0.00149 -0.00016 0.00131 -0.00034 3.52816 3.41936 2.72257 2.61200 1.93021 2.50320 2.65101 2.69813 2.69331 2.67208 2.87072 2.67882 2.85993 2.66812 2.07165 2.66533 2.07168 2.07023 2.09687 2.08957 2.08384 2.08917 2.08935 2.08459 2.60844 2.05420 2.06146 1.51071 2.19657 2.03291 2.02782 1.94818 2.04912 2.11032 2.12253 2.06945 2.10920 2.10449 2.05620 2.12931 2.09748 2.10758 2.07954 2.09595 2.11972 2.07084 2.09247 2.09046 2.09623 2.09646 1.96100 1.94564 1.93161 1.87230 1.86434 1.88504 1.92835 1.94381 1.93534 1.85999 1.89996 1.89421 2.06820 1.99092 2.22405 1.93025 2.09310 2.25983 2.04457 2.06689 2.17162 -3.13466 0.01256 -0.01477 3.12269 -2.15436 1.03935 0.73429 -2.35518 -3.11847 0.01665 0.27541 -2.87265 -0.00669 3.14114 -0.00572 -3.13247 -3.10209 0.04870 -0.01300 3.13779 3.11696 -0.00354 0.02970 -3.09080 -0.01146 -3.13665 3.12095 -0.00424 -1.21416 0.88818 2.98661 1.93682 -2.24402 -0.14560 -0.02276 3.13746 3.09813 -0.02483 -1.32168 0.74195 2.85330 1.84149 -2.37806 -0.26671 0.01830 -3.13088 -3.13985 -0.00585 -0.00068 -3.13468 3.12205 -0.01194 0.01540 3.14117 -3.12155 0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000059 0.007425 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249931e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 12 13 4 12 17 12 14 5 6 7 10 8 11 9 15 9 16 18 19 20 21 22 23 24 14 25 26 1.8659 1.8102 1.4411 1.3823 1.0213 1.325 1.403 1.4277 1.4252 1.4141 1.5191 1.4176 1.5133 1.4118 1.0963 1.4104 1.0963 1.0955 1.1096 1.1058 1.1027 1.1055 1.1056 1.1031 1.3801 1.087 1.0909 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0002|-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 12 4 4 12 12 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 19 19 20 6 6 6 22 22 23 1 1 2 1 1 14 3 3 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 12 17 17 14 5 6 6 7 10 10 8 11 11 9 15 15 9 16 16 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 14 25 25 13 26 26 86.5651 125.7926 116.5166 116.2086 111.5776 117.3829 120.9239 121.6215 118.5652 120.8628 120.5698 117.799 122.0091 120.1808 120.755 119.1408 120.0975 121.4592 118.6396 119.8925 119.7757 120.1069 120.1159 112.3659 111.4683 110.6684 107.265 106.8341 108.0045 110.4514 111.3758 110.8939 106.5689 108.8702 108.5452 118.5148 114.1169 127.3674 110.5569 119.9332 129.5093 117.1756 118.4082 124.4115 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 13 12 12 12 12 17 17 4 4 17 17 14 14 12 12 2 2 6 6 2 2 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 15 15 6 6 16 16 1 1 25 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 12 12 13 13 4 4 4 4 12 12 12 12 12 12 14 14 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 2 3 14 25 5 6 5 6 1 3 1 3 1 2 13 26 7 10 7 10 8 11 8 11 9 15 9 15 19 20 21 19 20 21 9 16 9 16 22 23 24 22 23 24 8 18 8 18 7 18 7 18 3 26 3 -179.6028 0.7243 -0.8028 178.9512 -123.3594 59.6699 42.1593 -134.8114 -178.8145 0.8099 15.6274 -164.7483 -0.4336 179.9281 -0.2387 -179.4767 -177.6914 2.8445 -0.7432 179.7927 178.5386 -0.2469 1.6976 -177.0879 -0.6542 -179.7158 178.8116 -0.25 -69.7441 50.699 170.9202 110.8025 -128.7544 -8.5332 -1.303 179.7683 177.5056 -1.423 -75.6279 42.5881 163.5858 105.6148 -136.1691 -15.1714 1.0436 -179.4012 -179.9038 -0.3485 -0.0355 -179.5908 178.88 -0.6753 0.7973 179.9848 -178.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.660116 0.000000 2.585100 2.364397 0.000000 4.035823 1.414130 3.009451 0.000000 4.940342 2.432847 3.744944 1.394990 0.000000 4.808688 2.432837 3.657780 1.395007 2.416115 0.000000 6.273632 3.708791 4.828442 2.416121 1.394759 2.789931 0.000000 6.170553 3.708797 4.761114 2.416058 2.789646 1.394918 2.416004 0.000000 6.796518 4.203943 5.256926 2.789814 2.415786 2.416126 1.394786 1.394930 0.000000 4.877684 2.877146 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0.06718 -0.17505 -0.02831 0.78385 -0.17111 0.12850 -0.04154 -0.30280 -0.03212 0.09756 -0.87089 -0.26986 -0.48858 -0.88854 -0.28792 -0.06418 -1.20011 -1.00348 -0.14573 0.37674 0.71102 -0.78682 -1.75369 1.81279 -0.64191 0.87866 0.03709 -0.28554 0.84730 -0.35189 0.59959 1.31761 -0.07055 0.36145 -0.16546 0.43276 -0.06674 0.41416 -0.52466 -0.13507 0.04137 -0.01753 0.21502 2.16894 0.51134 0.32367 -0.13903 0.31556 0.17823 0.14266 0.64640 -0.19620 -0.09327 0.11728 0.57143 -0.11791 -0.92435 0.61955 -0.07027 -0.05927 0.57622 0.13541 0.74671 -0.61852 0.29549 -0.44585 0.04017 0.40148 -0.52405 -0.76120 2.47911 0.21136 0.25159 -0.02744 -0.29234 -2.03650 2.89655 0.03828 1.04805 -1.41767 0.05948 0.00323 0.13843 0.12524 0.05243 -0.06616 -0.02513 -0.12351 -0.00231 -0.00350 -0.00054 0.01267 -0.01047 0.00464 0.00112 0.00306 -0.08538 -0.01472 0.01140 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74100 1.22742 0.97666 1.00793 1.08990 0.79887 1.79221 1.80718 1.80008 0.21078 0.20899 0.20930 0.63353 0.81903 0.73828 0.26806 0.84194 0.49975 1.15895 0.83128 0.80587 0.72571 0.95228 1.23841 0.98031 0.04494 0.48477 0.16761 1.15968 0.83042 0.88339 0.71704 1.04219 0.92478 0.99218 0.11206 0.29485 0.04266 1.17425 0.81384 0.75373 0.35927 0.81144 0.95425 0.85361 0.04709 -0.00648 0.20434 1.17437 0.81382 0.76306 0.34039 0.91307 0.91443 0.77650 -0.11284 -0.14735 0.15052 1.17437 0.81382 0.76299 0.34181 0.90983 0.91569 0.77801 -0.09960 -0.16300 0.14559 1.17434 0.81402 0.75185 0.53993 0.90639 0.93644 0.79766 0.11793 0.18793 0.23127 1.17434 0.81402 0.75176 0.54081 0.90466 0.93858 0.79695 0.10559 0.19997 0.22992 1.17439 0.81409 0.75780 0.50846 0.92100 0.92692 0.77374 0.16188 -0.04138 0.22648 1.17415 0.81428 0.72461 0.71186 0.93977 0.88555 0.92969 0.24058 0.16725 0.22370 1.17414 0.81428 0.72425 0.71640 0.93436 0.89102 0.93071 0.22893 0.17652 0.22432 1.17431 0.81416 0.78035 0.41430 0.87599 0.85206 0.89661 0.05844 0.24983 0.13402 1.17429 0.81424 0.75739 0.56544 0.96009 0.88105 0.82829 0.20730 0.32810 0.02044 1.17440 0.81422 0.77237 0.40136 0.83966 0.80505 0.96100 0.09387 0.22721 0.12928 0.52082 0.23772 0.52076 0.23794 0.49840 0.19844 0.52116 0.24754 0.51325 0.26991 0.51033 0.22869 0.51546 0.25855 0.51051 0.22692 0.51289 0.27057 0.51539 0.25857 0.50812 0.21820 0.51675 0.22281 -0.4161 -0.0189 1.8130 1.8602 -81.1912 -85.9012 -88.9054 -0.4775 0.8753 0.5178 4.1414 -0.5686 -3.5728 -0.4775 0.8753 0.5178 -44.9070 -1.8749 -18.4778 -42.7200 -1.7718 -33.9020 -13.5112 0.6562 -9.9185 0.4480 -2914.0680 -884.7894 -397.4266 -7.3796 -58.8536 4.0734 -1.8379 -106.7822 2.8848 -698.1048 -616.7474 -230.6301 1.8887 -17.2519 -0.6999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802618 0.000000 2.693914 2.426804 0.000000 4.194649 1.441092 3.031525 0.000000 5.130712 2.451093 4.120537 1.427747 0.000000 4.946510 2.493810 3.321989 1.425248 2.490703 0.000000 6.476348 3.743052 5.143842 2.443123 1.414082 2.851353 0.000000 6.331440 3.767179 4.530616 2.434193 2.835426 1.417560 2.441320 0.000000 6.989921 4.259113 5.314652 2.819052 2.456544 2.466881 1.411803 1.410385 0.000000 5.054652 2.870635 4.651290 2.563436 1.519071 3.881501 2.547977 4.354447 3.849119 0.000000 4.701728 2.968320 3.130906 2.570561 3.885497 1.513280 4.363793 2.540939 3.846682 5.132651 0.000000 1.865856 1.382295 1.324953 2.513475 3.587997 3.203064 4.826078 4.546360 5.216914 3.909831 3.193971 0.000000 1.810166 3.869472 2.375259 5.006391 6.033420 5.472981 7.250852 6.793680 7.580591 6.142455 5.002444 2.520594 0.000000 2.633625 3.599626 1.402983 4.407522 5.466451 4.668777 6.524554 5.875011 6.700164 5.825394 4.224582 2.256350 1.380142 0.000000 7.279566 4.618891 6.059906 3.436674 2.170545 3.947637 1.096284 3.436058 2.178836 2.742984 5.459973 5.712436 8.099779 7.408888 0.000000 7.052917 4.655266 5.124161 3.426594 3.931693 2.168198 3.434846 1.096301 2.175371 5.450733 2.725975 5.293424 7.368332 6.378349 4.342142 0.000000 2.838081 1.021307 3.281258 2.105708 2.691894 3.289260 4.054110 4.465595 4.777657 2.661118 3.811314 2.049581 4.271152 4.286803 4.787674 5.399342 0.000000 8.080159 5.354570 6.317721 3.914549 3.447366 3.455593 2.178293 2.177113 1.095507 4.724947 4.717106 6.294018 8.620766 7.683905 2.511090 2.506452 5.854273 0.000000 4.971441 2.978343 5.102226 2.972000 2.195781 4.302228 3.240485 4.891212 4.479726 1.109566 5.422759 4.121953 6.323281 6.215530 3.427468 5.966729 2.405515 5.361828 0.000000 4.448213 2.753177 4.121203 2.831710 2.181692 4.201105 3.330926 4.864495 4.530647 1.105756 5.289804 3.445163 5.405966 5.143560 3.592434 5.941404 2.606696 5.448500 1.783846 0.000000 6.096311 3.953833 5.588188 3.469426 2.169322 4.656283 2.639295 4.853561 4.046097 1.102690 6.018650 4.953538 7.120984 6.753433 2.374207 5.929285 3.755189 4.729161 1.776435 1.786723 0.000000 4.410847 3.163642 2.441516 2.993544 4.322164 2.163647 4.886268 3.175159 4.430934 5.465926 1.105541 2.924071 4.325712 3.378641 5.965365 3.330642 4.117200 5.295452 5.869092 5.410427 6.361428 0.000000 4.157687 2.747418 3.262317 2.797594 4.170464 2.175338 4.868319 3.360519 4.554367 5.225005 1.105633 2.978532 4.706616 4.221599 5.943006 3.638341 3.405736 5.480848 5.299445 5.369344 6.205447 1.772506 0.000000 5.736931 4.027417 4.135643 3.463947 4.642959 2.167346 4.851517 2.643266 4.042783 5.999131 1.103060 4.289655 5.958618 5.139598 5.925146 2.379597 4.819403 4.722451 6.286833 6.259235 6.811041 1.796603 1.793027 0.000000 2.534174 4.914803 3.422248 6.087730 7.093955 6.543171 8.325347 7.863802 8.664880 7.120120 5.992469 3.589694 1.087022 2.235023 9.156131 8.406513 5.232146 9.701078 7.259471 6.331056 8.080472 5.279163 5.650545 6.901459 0.000000 3.696268 4.536121 2.148200 5.147752 6.177520 5.225788 7.102047 6.295386 7.153132 6.624322 4.711006 3.256950 2.190123 1.090916 7.979335 6.677970 5.297197 8.061980 7.121328 5.929052 7.484313 3.713883 4.876300 5.495724 2.688923 0.000000 1.2268446 0.3812309 0.3224590 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5866 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.99D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -932.780343706678 -932.713732417035 0.066611289642 -932.965415421661 -0.251683004626 -932.990257461605 -0.024842039944 -933.095144243431 -0.104886781826 -933.097659546298 -0.002515302867 -933.098165364655 -0.000505818357 -933.098338489186 -0.000173124531 -933.098348164455 -0.000009675269 -933.098349260530 -0.000001096075 -933.098510266816 -0.000161006285 -933.098510556251 -0.000000289436 -933.098510471852 0.000000084399 -933.098510592841 -0.000000120989 -933.098510600380 -0.000000007539 -933.098510600540 -0.000000000160 -933.098510600585 -0.000000000045 -933.098510600554 0.000000000031 -933.098510601 18 9.305045788249e+02 -4.091403256938e+03 1.277142465955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63702612e-01 -7.44035452e-03 7.13275764e-01 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027954957 0.000033243 0.067857052 -0.002074629 0.002671334 0.030825893 -0.005534376 -0.000637493 -0.023072824 -0.001409795 -0.000883999 -0.016163000 -0.002600241 0.020628144 -0.000566547 0.000041000 -0.020662175 0.000062997 -0.010485970 -0.000173926 -0.002701933 -0.010349961 -0.001247947 -0.003252846 -0.010184344 -0.000979167 -0.004731649 0.002317450 0.006138317 0.000947641 0.002001603 -0.006324725 0.002121154 -0.053961003 0.001682519 -0.008000191 0.026512964 -0.001293822 -0.033683435 0.011517900 -0.001482697 -0.011463309 -0.000812094 0.006443589 -0.000284823 -0.000130997 -0.006535307 0.000099692 0.007062188 0.001194756 0.005387980 -0.006390054 -0.000446381 -0.002578870 0.006130944 0.002803077 0.005158506 0.007744897 0.001873390 -0.000679622 -0.004257658 0.002671716 -0.001562254 0.008027924 -0.001224442 -0.001367296 0.006875512 -0.001000034 0.004710948 -0.003758526 -0.003299922 -0.001609631 0.003431028 0.000255985 -0.000034723 0.002331282 -0.000204034 -0.005418909 0.067857052 0.013475580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.122535173998 -933.122591327082 -0.000056153085 -933.122590309068 0.000001018014 -933.122554132267 0.000036176801 -933.122553920861 0.000000211406 -933.122554360365 -0.000000439504 -933.122554621037 -0.000000260672 -933.122554623812 -0.000000002776 -933.122554624771 -0.000000000958 -933.122554624820 -0.000000000049 -933.122554624831 -0.000000000012 -933.122554624824 0.000000000007 -933.122554625 12 9.293540444881e+02 -4.054573938004e+03 1.259407929602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116191 -14.043838 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0.11630 -0.32819 -0.11664 -0.54310 0.12417 2.26637 -0.57392 0.75763 -0.44700 -0.34157 -0.56061 3.01924 1.70823 0.38165 -1.58490 0.46374 0.60533 -0.00046 0.15175 0.07214 0.07945 -0.07254 -0.02640 -0.11542 -0.00090 -0.00576 -0.00247 0.01832 -0.01563 0.00949 0.00056 0.01149 -0.05940 -0.06216 0.01773 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22732 0.97814 1.00743 1.08914 0.85086 1.79058 1.80591 1.79865 0.21167 0.20973 0.21039 0.60292 0.79426 0.70735 0.36164 0.83013 0.58886 1.15905 0.83125 0.81187 0.75076 0.94607 1.14136 1.04821 0.06889 0.38202 0.26125 1.15971 0.83043 0.88219 0.73283 1.03201 0.93659 0.97282 0.13465 0.26473 0.09260 1.17436 0.81389 0.75366 0.41091 0.79440 0.94047 0.83814 0.01222 -0.05238 0.17314 1.17439 0.81394 0.75563 0.38532 0.90802 0.88449 0.78848 -0.10877 -0.13294 0.19781 1.17442 0.81391 0.75951 0.38841 0.89761 0.89482 0.78054 -0.06380 -0.15513 0.14870 1.17439 0.81407 0.75176 0.54943 0.89888 0.92626 0.79017 0.11092 0.16907 0.23271 1.17439 0.81406 0.75234 0.54893 0.89510 0.93124 0.78697 0.08225 0.18880 0.23714 1.17441 0.81415 0.75519 0.51940 0.91824 0.90992 0.77907 0.15062 -0.01711 0.23030 1.17419 0.81431 0.72118 0.73470 0.93583 0.88012 0.91519 0.26993 0.17067 0.22330 1.17417 0.81427 0.72129 0.73980 0.92502 0.87933 0.93481 0.21072 0.18421 0.23947 1.17451 0.81416 0.77383 0.45967 0.83666 0.83712 0.85143 0.05438 0.23375 0.12875 1.17443 0.81423 0.75583 0.58734 0.94792 0.84318 0.80895 0.20142 0.27136 0.07869 1.17443 0.81426 0.77247 0.40112 0.82689 0.83061 0.92949 0.08405 0.20828 0.13125 0.51658 0.25113 0.51633 0.25155 0.49466 0.19283 0.51610 0.25839 0.50891 0.26882 0.50695 0.24360 0.51109 0.25110 0.50224 0.21780 0.50788 0.26554 0.51237 0.26978 0.50547 0.23039 0.51176 0.23314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N C C C C C C C C C C C H H H H H H H H H H H H 0.193946 -0.400727 -0.038558 0.141180 0.333631 0.361010 -0.417675 -0.411225 -0.234201 -0.839423 -0.823089 -0.164260 -0.483352 -0.172842 0.232295 0.232121 0.312510 0.225503 0.222274 0.249447 0.237813 0.279965 0.226575 0.217842 0.264143 0.255096 0.00000 -1.06318801e-01 3.53757410e-01 4.53616940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2702 0.8992 1.1530 1.4869 -81.6162 -84.5533 -90.9744 -2.0465 -0.3811 4.0538 4.0985 1.1613 -5.2597 -2.0465 -0.3811 4.0538 -46.2379 -1.3865 -22.9185 -42.4302 -7.5557 -37.2742 -15.5964 -0.0674 -9.2026 3.1580 -3029.1142 -946.7559 -392.0928 30.6141 -87.5365 74.7095 -88.2812 -114.7778 -75.1437 -725.8950 -650.4112 -227.7891 -4.4504 -28.4135 16.5580 0 -933.1225546 3.479E-9 1.271E-4 3.0471093,0.8633772,-3.9104865,-1.5215409,-0.2833238,3.0138752 C01 [X(C11H12N2S1)] -0.1063188 0.3537574 0.4536169 @ 0.000456339 -0.000117014 -0.000180652 -0.000119762 -0.000147201 -0.000222767 0.000185319 0.000134102 0.000129752 0.000197949 0.000076611 0.000221347 -0.000111912 -0.000018424 -0.000048681 -0.000086278 0.000055462 0.000002032 0.000061877 0.000074315 0.000005510 0.000030274 -0.000067515 -0.000004273 -0.000046108 -0.000021840 -0.000012302 0.000055084 -0.000003929 -0.000007595 0.000072240 0.000019741 -0.000030297 -0.000361153 -0.000101843 -0.000193327 -0.000173911 0.000296038 0.000542172 -0.000096058 -0.000192011 -0.000226990 -0.000008132 -0.000008899 -0.000003608 -0.000004750 0.000007499 -0.000006004 -0.000016608 0.000052258 0.000049215 -0.000008424 0.000005090 -0.000012142 0.000002937 -0.000004924 0.000021204 -0.000005466 0.000013539 -0.000015417 -0.000021917 0.000016949 0.000019744 0.000012462 -0.000029988 0.000002196 -0.000005041 -0.000005922 0.000010106 -0.000012671 -0.000023528 0.000009441 0.000002602 -0.000022227 -0.000064758 0.000001107 0.000013665 0.000016095 192.19609999999994 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000130076 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19609999999994 0 1 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12511.inp" -scrdir="/scratch/" chk=000130076-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130076 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 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| 0.000525 0.000132 0.039974 0.014017 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.168765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.6894348254 172 396 172 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802619 0.000000 2.693914 2.426803 0.000000 4.194649 1.441091 3.031524 0.000000 5.130712 2.451093 4.120536 1.427748 0.000000 4.946511 2.493810 3.321989 1.425248 2.490704 0.000000 6.476348 3.743052 5.143842 2.443123 1.414081 2.851353 0.000000 6.331441 3.767179 4.530616 2.434194 2.835426 1.417560 2.441320 0.000000 6.989921 4.259113 5.314652 2.819052 2.456544 2.466881 1.411803 1.410385 0.000000 5.054652 2.870635 4.651289 2.563436 1.519070 3.881501 2.547976 4.354447 3.849118 0.000000 4.701728 2.968319 3.130906 2.570561 3.885497 1.513279 4.363792 2.540938 3.846682 5.132650 0.000000 1.865856 1.382296 1.324953 2.513475 3.587998 3.203065 4.826078 4.546360 5.216914 3.909832 3.193971 0.000000 1.810166 3.869472 2.375260 5.006391 6.033420 5.472982 7.250852 6.793680 7.580591 6.142456 5.002444 2.520594 0.000000 2.633624 3.599626 1.402984 4.407522 5.466451 4.668777 6.524553 5.875011 6.700164 5.825394 4.224582 2.256350 1.380141 0.000000 7.279566 4.618891 6.059905 3.436675 2.170544 3.947637 1.096285 3.436059 2.178836 2.742984 5.459973 5.712436 8.099780 7.408888 0.000000 7.052917 4.655265 5.124161 3.426594 3.931692 2.168197 3.434846 1.096300 2.175372 5.450732 2.725974 5.293424 7.368332 6.378349 4.342142 0.000000 2.838081 1.021308 3.281257 2.105707 2.691894 3.289261 4.054110 4.465595 4.777657 2.661118 3.811314 2.049581 4.271152 4.286803 4.787674 5.399341 0.000000 8.080159 5.354569 6.317720 3.914549 3.447365 3.455592 2.178293 2.177113 1.095507 4.724946 4.717106 6.294018 8.620765 7.683905 2.511090 2.506452 5.854273 0.000000 4.971441 2.978343 5.102226 2.972000 2.195781 4.302229 3.240485 4.891212 4.479725 1.109567 5.422758 4.121954 6.323282 6.215530 3.427467 5.966729 2.405515 5.361828 0.000000 4.448213 2.753176 4.121202 2.831710 2.181692 4.201105 3.330926 4.864495 4.530647 1.105757 5.289804 3.445163 5.405966 5.143559 3.592434 5.941404 2.606696 5.448499 1.783847 0.000000 6.096311 3.953833 5.588188 3.469426 2.169322 4.656284 2.639295 4.853561 4.046097 1.102690 6.018650 4.953539 7.120985 6.753433 2.374207 5.929285 3.755189 4.729161 1.776435 1.786723 0.000000 4.410846 3.163642 2.441516 2.993543 4.322164 2.163647 4.886268 3.175159 4.430934 5.465926 1.105541 2.924071 4.325712 3.378642 5.965365 3.330642 4.117200 5.295452 5.869091 5.410426 6.361428 0.000000 4.157688 2.747418 3.262318 2.797594 4.170464 2.175338 4.868318 3.360519 4.554367 5.225005 1.105633 2.978532 4.706616 4.221599 5.943006 3.638340 3.405735 5.480848 5.299444 5.369344 6.205447 1.772506 0.000000 5.736932 4.027417 4.135643 3.463947 4.642960 2.167346 4.851517 2.643266 4.042784 5.999131 1.103061 4.289655 5.958617 5.139598 5.925147 2.379598 4.819403 4.722451 6.286833 6.259235 6.811041 1.796603 1.793027 0.000000 2.534174 4.914803 3.422248 6.087730 7.093956 6.543171 8.325347 7.863803 8.664880 7.120120 5.992469 3.589694 1.087022 2.235023 9.156131 8.406513 5.232146 9.701078 7.259471 6.331056 8.080472 5.279163 5.650546 6.901460 0.000000 3.696268 4.536120 2.148201 5.147752 6.177519 5.225788 7.102046 6.295386 7.153132 6.624322 4.711006 3.256950 2.190123 1.090916 7.979334 6.677970 5.297196 8.061979 7.121328 5.929052 7.484313 3.713883 4.876301 5.495723 2.688924 0.000000 C11H12N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:10,11,9,7,8,14,13,5,6,4,12,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:26SNN2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s1s2s3;s1;s3s13;s7;s8;s2;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2268449 0.3812309 0.3224590 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= 6328 NPrTT= 31704 LenC2= 5866 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.99D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -932.823476254753 -932.629966079594 0.193510175160 -932.968806491357 -0.338840411764 -933.007580575041 -0.038774083684 -933.113740458188 -0.106159883147 -933.120832944472 -0.007092486284 -933.122128097541 -0.001295153069 -933.122459876286 -0.000331778745 -933.122491206228 -0.000031329942 -933.122493332115 -0.000002125887 -933.122586951925 -0.000093619809 -933.122587156764 -0.000000204839 -933.122587142675 0.000000014089 -933.122587294761 -0.000000152086 -933.122587312648 -0.000000017887 -933.122587313198 -0.000000000551 -933.122587313286 -0.000000000088 -933.122587313299 -0.000000000012 -933.122587313 18 9.293538522651e+02 -4.054573576027e+03 1.259407701623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 4.79D+02 1.61D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 9.50D+01 2.02D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 5.80D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 2.65D-04 2.01D-03. 54 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 4.33D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 4.72D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.45D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.61D-15 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.694 -2.150 141.124 6.962 -10.224 92.429 396.432 -15.150 278.750 29.463 -45.579 180.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.600S Tue Jul 4 19:42:15 2017 -88.11619 -14.04384 -13.99686 -9.99880 -9.94619 -9.93378 -9.92721 -9.91847 -9.91522 -9.90220 -9.90143 -9.90065 -9.89928 -9.87966 -7.71751 -5.73942 -5.73542 -5.72848 -0.90690 -0.85408 -0.77493 -0.72624 -0.71151 -0.69009 -0.65918 -0.62739 -0.61104 -0.56060 -0.55264 -0.52233 -0.50296 -0.47768 -0.45319 -0.42777 -0.41943 -0.41018 -0.38263 -0.37908 -0.37249 -0.36685 -0.35884 -0.35794 -0.35708 -0.32754 -0.32424 -0.30773 -0.30323 -0.30236 -0.28072 -0.24537 -0.22607 -0.22180 -0.21194 -0.17892 -0.05075 -0.03048 -0.03008 -0.01996 0.02061 0.03064 0.05842 0.09569 0.09891 0.10924 0.11583 0.12856 0.13881 0.14310 0.14575 0.15368 0.15528 0.16553 0.17118 0.17339 0.18181 0.19450 0.21051 0.23189 0.23708 0.23864 0.24748 0.26480 0.26942 0.27643 0.28188 0.29878 0.30423 0.31005 0.31577 0.32619 0.33453 0.34825 0.35312 0.36811 0.37407 0.37656 0.38109 0.39045 0.39560 0.39867 0.40117 0.40692 0.41529 0.41875 0.42516 0.44434 0.44980 0.45264 0.47589 0.49879 0.51980 0.53267 0.54684 0.57367 0.58526 0.60191 0.60747 0.62139 0.62982 0.63933 0.66231 0.68069 0.69405 0.71784 0.72483 0.77401 0.77841 0.82823 0.84286 0.85670 0.88084 0.91213 0.93913 0.94581 0.96773 0.97136 0.98169 1.02064 1.05560 1.07574 1.08948 1.09818 1.12182 1.14881 1.16504 1.18864 1.19774 1.25560 1.26574 1.28982 1.33528 1.42965 1.44576 1.49963 5.09231 5.10851 5.19295 7.40385 22.30826 22.39315 22.44463 22.55647 22.59670 22.62315 22.62826 22.65013 22.68504 22.69537 22.79668 31.50498 31.52224 191.65842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N N C C C C C C C C C C C H H H H H H H H H H H H 0.193848 -0.400778 -0.038616 0.141107 0.333584 0.360884 -0.417579 -0.411163 -0.234142 -0.839383 -0.823109 -0.163975 -0.483310 -0.172901 0.232257 0.232111 0.312502 0.225472 0.222283 0.249435 0.237811 0.279986 0.226581 0.217845 0.264137 0.255112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N C C C C C C C C C C C 0.193848 -0.088276 -0.038616 0.141107 0.333584 0.360884 -0.185322 -0.179052 -0.008669 -0.129855 -0.098696 -0.163975 -0.219173 0.082211 0.00000 1.03863223e-01 4.68505447e-01 -3.34633097e-01 2.16693501e+02 -2.14993075e+00 1.41123892e+02 6.96164225e+00 -1.02238334e+01 9.24291778e+01 -0.7940 0.0015 0.0019 0.0022 4.7333 7.8241 40.2152 53.2093 75.9267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.1899 53.2073 75.9130 146.6559 167.1463 192.7810 209.7787 220.5079 236.1270 274.5035 308.3418 325.7200 437.9734 473.3394 503.0707 506.0494 515.4025 518.2928 542.5029 555.9736 585.4077 654.1324 687.6774 689.7815 720.9776 776.2536 800.9686 825.7131 834.1687 858.7028 897.9077 923.2494 973.5059 987.0818 1020.7858 1039.4138 1045.5443 1051.8964 1075.7321 1101.1913 1177.0613 1202.1066 1246.2870 1260.8725 1274.3852 1280.8528 1368.4614 1398.0922 1399.6935 1435.7813 1451.8732 1458.2869 1470.7984 1475.1602 1485.1305 1487.1847 1497.1939 1575.4559 1604.5134 1607.0853 2959.7834 2978.9657 3039.7572 3059.7893 3089.3328 3089.6935 3121.4935 3131.0584 3157.0679 3194.7845 3254.3161 3540.2456 6.3008 4.8148 4.0523 3.5675 1.0793 1.1301 5.1095 3.9935 2.9825 3.8618 2.7123 3.1531 1.7910 3.2599 3.5436 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