Gaussian 09 GINC-KIMIK2025 CBGUSER 000272425 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 169.56669999999997 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28538.inp" -scrdir="/scratch/" chk=000272425.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 000272425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 3 4 5 6 7 8 13 9 14 10 15 11 16 9 17 18 12 19 12 20 1.7227 1.4264 1.4145 1.4145 1.411 1.411 1.3864 1.0737 1.3864 1.0737 1.3941 1.0902 1.3941 1.0902 1.432 1.0721 1.0721 1.3975 1.0914 1.3975 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 9 5 5 8 6 6 12 7 7 12 1 1 10 2 2 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 12 12 12 4 5 5 6 7 7 8 13 13 9 14 14 10 15 15 11 16 16 9 17 17 8 18 18 12 19 19 12 20 20 10 11 11 125.9741 125.9742 108.0515 120.0091 120.0091 119.9818 107.9594 122.4789 129.5617 107.9594 122.479 129.5615 119.9485 120.5685 119.483 119.9485 120.5684 119.4831 108.0149 126.6368 125.3483 108.0148 126.6368 125.3484 119.2196 120.3499 120.4305 119.2196 120.3499 120.4304 119.1591 119.1591 121.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 13 13 2 2 14 14 3 3 15 15 3 3 16 16 4 4 17 17 6 6 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 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 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 6 7 6 7 8 13 8 13 9 14 9 14 10 15 10 15 11 16 11 16 9 17 9 17 8 18 8 18 12 19 12 19 12 20 12 20 5 18 5 18 1 11 1 11 1 10 1 10 0.1393 -179.8709 179.9801 -0.03 179.9271 -0.1492 0.0625 179.9863 -179.9121 0.1547 -0.0475 -179.9808 179.9871 -0.0205 -0.0028 179.9897 -179.9863 0.0262 0.0036 -179.984 -0.0532 179.9606 -179.9697 0.044 0.0148 -179.9614 179.9418 -0.0344 0.0001 179.9963 -179.9925 0.0037 -0.0016 -179.9966 179.9861 -0.0088 0.024 -179.9994 -179.9895 -0.013 179.9984 0.0019 0.0022 -179.9943 -179.9976 -0.0011 -0.0027 179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3939 LenP2D= 13771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01343 0.01456 0.01650 0.01765 0.01791 0.01927 0.01951 0.01970 0.01989 0.02040 0.02059 0.02088 0.02111 0.02122 0.02134 0.02145 0.02148 0.13494 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16053 0.18986 0.22000 0.22000 0.23464 0.25000 0.25000 0.25000 0.25290 0.27587 0.34654 0.34716 0.34785 0.34882 0.36763 0.36857 0.36971 0.37478 0.38897 0.40353 0.41132 0.41534 0.42119 0.42550 0.44590 0.45368 0.46171 0.46972 0.47592 0.51296 RFO step: Lambda=-6.73444510D-05 EMin= 1.34257684D-02 1 2 3 0.00213978 0.00000566 0.00000000 0.00000478 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.42779 2.70158 2.66296 2.66296 2.68414 2.68414 2.63303 2.05330 2.63303 2.05330 2.66209 2.06494 2.66209 2.06494 2.72969 2.05899 2.05899 2.66315 2.06811 2.66315 2.06811 2.19762 2.19762 1.88794 2.10654 2.10654 2.07010 1.89215 2.13111 2.25993 1.89215 2.13111 2.25993 2.10816 2.11013 2.06489 2.10816 2.11013 2.06489 1.87627 2.19310 2.21381 1.87627 2.19310 2.21381 2.08824 2.09536 2.09958 2.08824 2.09536 2.09958 2.08986 2.08986 2.10346 0.00203 -3.13958 -3.14043 0.00115 -3.14152 -0.00049 0.00082 -3.14135 -3.14141 0.00084 -0.00056 -3.14149 3.14157 0.00007 -0.00001 -3.14152 -3.14154 0.00027 0.00004 -3.14133 -0.00075 3.14122 3.14147 0.00025 0.00009 -3.14128 3.14096 -0.00041 -0.00004 -3.14157 3.14147 -0.00006 -0.00002 -3.14155 3.14136 -0.00017 0.00041 -3.14141 -3.14157 -0.00019 -3.14156 0.00006 -0.00003 3.14159 3.14159 -0.00003 -0.00007 3.14150 0.00243 0.00027 0.00008 0.00008 -0.00023 -0.00023 0.00024 -0.00061 0.00024 -0.00061 0.00030 -0.00016 0.00030 -0.00016 -0.00094 -0.00055 -0.00055 -0.00148 -0.00037 -0.00148 -0.00037 0.00039 0.00039 -0.00079 0.00014 0.00014 -0.00027 0.00045 -0.00013 -0.00032 0.00045 -0.00013 -0.00032 0.00015 0.00002 -0.00017 0.00015 0.00002 -0.00017 -0.00006 -0.00018 0.00024 -0.00006 -0.00018 0.00024 -0.00073 0.00032 0.00041 -0.00073 0.00032 0.00041 -0.00071 -0.00071 0.00142 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00938 -0.00204 -0.00101 -0.00101 0.00000 0.00000 -0.00020 0.00050 -0.00020 0.00050 -0.00094 0.00047 -0.00094 0.00047 0.00128 0.00030 0.00030 -0.00095 0.00032 -0.00095 0.00032 -0.00088 -0.00088 0.00176 -0.00030 -0.00030 0.00059 -0.00087 0.00046 0.00041 -0.00087 0.00046 0.00041 0.00007 0.00193 -0.00201 0.00007 0.00193 -0.00201 -0.00001 -0.00231 0.00231 -0.00001 -0.00231 0.00231 -0.00204 -0.00012 0.00216 -0.00204 -0.00012 0.00216 -0.00167 -0.00167 0.00334 0.00002 0.00009 0.00016 0.00023 0.00045 0.00032 0.00033 0.00020 -0.00032 -0.00030 -0.00020 -0.00018 0.00006 0.00008 -0.00001 0.00002 -0.00006 -0.00005 0.00001 0.00002 -0.00032 -0.00015 -0.00019 -0.00001 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00020 0.00015 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00695 0.00208 0.00069 0.00069 -0.00027 -0.00027 0.00096 -0.00198 0.00096 -0.00198 0.00182 -0.00076 0.00183 -0.00076 -0.00333 -0.00150 -0.00150 -0.00329 -0.00145 -0.00329 -0.00145 0.00245 0.00245 -0.00489 0.00083 0.00083 -0.00165 0.00320 -0.00089 -0.00231 0.00320 -0.00089 -0.00231 0.00144 -0.00084 -0.00060 0.00144 -0.00084 -0.00060 -0.00075 -0.00038 0.00113 -0.00075 -0.00038 0.00113 -0.00299 0.00177 0.00123 -0.00299 0.00177 0.00123 -0.00238 -0.00238 0.00476 0.00002 -0.00017 0.00155 0.00137 -0.00146 0.00062 -0.00277 -0.00068 0.00044 -0.00023 0.00175 0.00108 -0.00010 0.00004 0.00008 0.00022 0.00014 0.00012 -0.00005 -0.00007 0.00268 0.00149 0.00039 -0.00080 -0.00010 -0.00066 0.00064 0.00007 -0.00004 0.00001 -0.00018 -0.00013 -0.00003 0.00000 -0.00001 0.00002 -0.00161 -0.00103 -0.00040 0.00018 0.00001 -0.00004 -0.00004 -0.00009 0.00002 0.00007 -0.00001 0.00004 0.01632 0.00004 -0.00031 -0.00031 -0.00027 -0.00027 0.00077 -0.00148 0.00077 -0.00148 0.00088 -0.00029 0.00088 -0.00029 -0.00206 -0.00120 -0.00120 -0.00424 -0.00113 -0.00424 -0.00113 0.00157 0.00157 -0.00313 0.00053 0.00053 -0.00107 0.00232 -0.00043 -0.00190 0.00233 -0.00043 -0.00189 0.00151 0.00109 -0.00260 0.00151 0.00109 -0.00261 -0.00076 -0.00269 0.00344 -0.00076 -0.00269 0.00344 -0.00503 0.00165 0.00338 -0.00503 0.00165 0.00338 -0.00405 -0.00405 0.00810 0.00004 -0.00008 0.00172 0.00160 -0.00102 0.00095 -0.00244 -0.00048 0.00012 -0.00052 0.00155 0.00090 -0.00004 0.00012 0.00008 0.00024 0.00008 0.00007 -0.00004 -0.00005 0.00236 0.00135 0.00021 -0.00081 -0.00010 -0.00061 0.00061 0.00010 -0.00004 0.00002 -0.00020 -0.00014 -0.00003 0.00000 -0.00002 0.00001 -0.00140 -0.00088 -0.00037 0.00015 0.00001 -0.00003 -0.00005 -0.00009 0.00002 0.00007 -0.00001 0.00004 3.44411 2.70162 2.66265 2.66265 2.68386 2.68386 2.63380 2.05182 2.63380 2.05182 2.66298 2.06465 2.66298 2.06465 2.72763 2.05779 2.05779 2.65891 2.06698 2.65891 2.06698 2.19919 2.19919 1.88481 2.10708 2.10708 2.06903 1.89447 2.13068 2.25803 1.89447 2.13068 2.25803 2.10967 2.11122 2.06229 2.10967 2.11122 2.06229 1.87551 2.19042 2.21725 1.87551 2.19042 2.21725 2.08321 2.09701 2.10296 2.08321 2.09701 2.10296 2.08581 2.08581 2.11156 0.00207 -3.13965 -3.13871 0.00275 3.14065 0.00046 -0.00163 3.14136 -3.14129 0.00032 0.00099 -3.14059 3.14153 0.00019 0.00006 -3.14128 -3.14146 0.00034 0.00000 -3.14138 0.00161 -3.14062 -3.14151 -0.00056 0.00000 3.14129 3.14158 -0.00032 -0.00007 -3.14155 3.14127 -0.00020 -0.00005 -3.14155 3.14134 -0.00016 -0.00100 3.14090 3.14125 -0.00004 -3.14155 0.00002 -0.00008 3.14150 -3.14157 0.00004 -0.00008 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002426 0.000442 0.009033 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.918514e-05 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 3 4 5 6 7 8 13 9 14 10 15 11 16 9 17 18 12 19 12 20 1.8139 1.4296 1.4092 1.4092 1.4204 1.4204 1.3933 1.0866 1.3933 1.0866 1.4087 1.0927 1.4087 1.0927 1.4445 1.0896 1.0896 1.4093 1.0944 1.4093 1.0944 -DE/DX = 0.0024|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0015|-DE/DX = -0.0004|-DE/DX = -0.0015|-DE/DX = -0.0004 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 3 3 4 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 9 5 5 8 6 6 12 7 7 12 1 1 10 2 2 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 12 12 12 4 5 5 6 7 7 8 13 13 9 14 14 10 15 15 11 16 16 9 17 17 8 18 18 12 19 19 12 20 20 10 11 11 125.9144 125.9144 108.1712 120.696 120.696 118.608 108.412 122.1036 129.4844 108.412 122.1036 129.4843 120.7887 120.9017 118.3096 120.7887 120.9017 118.3096 107.5024 125.6556 126.842 107.5024 125.6556 126.842 119.6476 120.0553 120.2972 119.6476 120.0553 120.2971 119.7403 119.7402 120.5195 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0014 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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 13 13 2 2 14 14 3 3 15 15 3 3 16 16 4 4 17 17 6 6 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 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 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 6 7 6 7 8 13 8 13 9 14 9 14 10 15 10 15 11 16 11 16 9 17 9 17 8 18 8 18 12 19 12 19 12 20 12 20 5 18 5 18 1 11 1 11 1 10 1 0.1161 -179.8844 -179.9336 0.0659 180.0044 -0.0281 0.0468 180.0142 -179.9896 0.0482 -0.0319 -179.9941 179.9988 0.0038 -0.0008 -179.9957 -179.997 0.0155 0.0025 -179.985 -0.043 -180.0215 -180.0072 0.0142 0.0054 180.0179 179.9639 -0.0236 -0.0021 -179.9985 179.993 -0.0035 -0.0014 -179.9975 179.9864 -0.0096 0.0233 180.0106 180.0015 -0.0112 -179.9981 0.0032 -0.0017 179.9997 -180.0001 -0.0015 -0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.56669999999997 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.929766 0.000000 4.503374 1.426392 0.000000 6.856922 1.414529 2.530994 0.000000 6.856922 1.414528 2.530994 2.289502 0.000000 3.989391 2.457406 1.411032 2.964030 3.792157 0.000000 3.989390 2.457407 1.411033 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-0.09289 -0.12906 -0.02564 -0.02463 -0.00408 0.01216 0.07252 -0.05381 -0.05162 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22405 0.97426 1.01004 1.08650 0.92450 1.78311 1.80359 1.80240 0.22826 0.22687 0.22763 0.68097 0.93855 0.91602 0.52062 0.95224 0.96577 1.15920 0.83103 0.83022 0.72330 0.98032 0.98822 1.11705 0.08422 0.09929 0.41413 1.17435 0.81414 0.76845 0.26751 0.81728 0.95635 0.81720 -0.09252 -0.25058 0.19642 1.17432 0.81431 0.75826 0.43616 0.88197 0.87413 0.85677 0.00636 0.11148 0.26402 1.17432 0.81431 0.75826 0.43616 0.88197 0.87413 0.85677 0.00636 0.11148 0.26402 1.17430 0.81410 0.75022 0.52774 0.92880 0.92748 0.78804 0.05838 0.12388 0.24735 1.17430 0.81410 0.75022 0.52774 0.92880 0.92748 0.78804 0.05838 0.12388 0.24735 1.17434 0.81424 0.75091 0.52063 0.93061 0.90618 0.80195 0.10705 0.04391 0.26383 1.17434 0.81424 0.75091 0.52062 0.93061 0.90618 0.80195 0.10705 0.04391 0.26383 1.17435 0.81404 0.75143 0.52311 0.92759 0.93080 0.77245 0.03041 0.06816 0.22537 1.17435 0.81404 0.75143 0.52311 0.92759 0.93080 0.77245 0.03042 0.06816 0.22537 1.17435 0.81400 0.75291 0.60960 0.79322 0.96426 0.84921 -0.06256 0.01819 0.25461 0.52074 0.23614 0.52074 0.23614 0.51746 0.24831 0.51746 0.24831 0.52037 0.22666 0.52037 0.22666 0.51307 0.23153 0.51307 0.23153 -0.7714 0.0000 0.0011 0.7714 -81.5844 -64.9804 -82.9237 -0.0001 -0.0003 -0.0006 -5.0882 11.5157 -6.4276 -0.0001 -0.0003 -0.0006 -137.0554 0.0003 0.0242 -27.7624 -0.0001 -0.0106 -22.6331 0.0002 0.0118 0.0166 -3580.7807 -431.9144 -92.0144 -0.0076 -0.0472 -0.0065 -0.0053 -0.1818 -0.0050 -626.3675 -662.9706 -110.6659 -0.0180 -0.0555 -0.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.076425 0.000000 4.646809 1.429617 0.000000 6.996726 1.409180 2.528440 0.000000 6.996726 1.409180 2.528440 2.282573 0.000000 4.107516 2.476787 1.420385 2.982366 3.803977 0.000000 4.107516 2.476787 1.420385 3.803977 2.982366 2.442744 0.000000 8.263476 2.273215 3.657072 1.393341 2.288789 4.338930 4.728089 0.000000 8.263476 2.273215 3.657072 2.288789 1.393341 4.728090 4.338930 1.444491 0.000000 2.795091 3.767660 2.459761 4.390781 4.986492 1.408720 2.821812 5.740783 6.040835 0.000000 2.795091 3.767660 2.459761 4.986491 4.390781 2.821812 1.408720 6.040835 5.740782 2.447302 0.000000 1.813910 4.262515 2.832898 5.215509 5.215509 2.436111 2.436111 6.458453 6.458453 1.409276 1.409277 0.000000 6.842478 2.189492 2.835172 1.086560 3.315185 2.736543 4.241092 2.246632 3.354901 4.089331 5.219235 5.151928 0.000000 6.842478 2.189492 2.835173 3.315185 1.086560 4.241092 2.736543 3.354901 2.246632 5.219235 4.089331 5.151928 4.297711 0.000000 4.948775 2.727009 2.192194 2.672710 4.136068 1.092717 3.443383 4.061943 4.775431 2.153726 3.914242 3.415805 2.055093 4.794100 0.000000 4.948775 2.727008 2.192194 4.136067 2.672708 3.443383 1.092717 4.775430 4.061942 3.914242 2.153726 3.415805 4.794098 2.055092 4.365115 0.000000 9.207164 3.325259 4.664461 2.213246 3.343368 5.184396 5.796400 1.089572 2.271815 6.592571 7.084830 7.418563 2.719776 4.384145 4.731666 5.864949 0.000000 9.207164 3.325259 4.664461 3.343368 2.213246 5.796400 5.184395 2.271816 1.089572 7.084830 6.592570 7.418563 4.384145 2.719775 5.864950 4.731665 2.751127 0.000000 2.929760 4.648519 3.449796 5.043000 5.945280 2.174047 3.916211 6.430919 6.901518 1.094399 3.439148 2.177134 4.529933 6.260007 2.475083 5.008615 7.181676 7.970330 0.000000 2.929759 4.648519 3.449796 5.945279 5.042999 3.916211 2.174047 6.901518 6.430918 3.439148 1.094399 2.177134 6.260006 4.529933 5.008615 2.475084 7.970330 7.181675 4.343571 0.000000 3.4205456 0.3510112 0.3183434 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= 139 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3930 LenP2D= 13692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.42D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 139 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.766540693971 -899.804257349921 -0.037716655951 -899.932955227807 -0.128697877886 -899.922951813448 0.010003414359 -899.970509547586 -0.047557734138 -899.972102347455 -0.001592799868 -899.972225390083 -0.000123042628 -899.972249152397 -0.000023762314 -899.972250200274 -0.000001047877 -899.972236417321 0.000013782953 -899.972236657888 -0.000000240567 -899.972236617307 0.000000040582 -899.972236690134 -0.000000072828 -899.972236690476 -0.000000000342 -899.972236690667 -0.000000000191 -899.972236690709 -0.000000000042 -899.972236690698 0.000000000011 -899.972236691 17 8.969285842817e+02 -3.497538996392e+03 1.009326218408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03475485e-01 -1.23298544e-06 4.25999690e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.047556935 0.000000199 -0.000006918 -0.005497596 0.000000279 -0.000178571 -0.011417442 -0.000000440 0.000034680 0.003287440 -0.010794339 0.000147509 0.003285772 0.010794529 0.000074825 -0.006616108 0.002322919 -0.000001985 -0.006617189 -0.002322625 -0.000001302 0.001691434 -0.001507427 -0.000061924 0.001693454 0.001507854 0.000027001 0.001678871 0.006504627 -0.000004046 0.001679863 -0.006504236 -0.000003290 -0.023595795 -0.000000384 0.000006562 0.003540286 0.007733061 -0.000017336 0.003540718 -0.007733347 -0.000005090 0.000337060 0.001421401 0.000010287 0.000337223 -0.001421394 0.000001780 -0.008659800 0.008871234 -0.000018121 -0.008660549 -0.008871862 -0.000005290 0.001217750 0.001173014 0.000001779 0.001217673 -0.001173064 -0.000000554 0.047556935 0.008056739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.978267655451 -899.978357794331 -0.000090138881 -899.978333601212 0.000024193119 -899.978385010370 -0.000051409158 -899.978387973902 -0.000002963532 -899.978376173095 0.000011800807 -899.978376370773 -0.000000197678 -899.978376314573 0.000000056200 -899.978376439647 -0.000000125074 -899.978376443211 -0.000000003564 -899.978376443436 -0.000000000225 -899.978376443474 -0.000000000038 -899.978376443465 0.000000000009 -899.978376443 13 8.964605024265e+02 -3.480357782449e+03 1.000995740001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -100.708074 -14.066622 -9.973035 -9.972249 -9.931359 -9.931342 -9.929321 -9.929301 -9.928754 -9.928744 -9.898487 -9.898264 -9.187198 -7.012969 -6.999177 -6.998865 -0.916667 -0.818651 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0.51128 0.23438 0.51128 0.23438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C C C C C H H H H H H H H -0.050562 -0.217453 0.520811 -0.170831 -0.170831 -0.342705 -0.342705 -0.306883 -0.306884 -0.211418 -0.211418 -0.128106 0.237745 0.237745 0.232787 0.232787 0.244621 0.244621 0.254339 0.254339 0.00000 -4.30862540e-01 -1.61473464e-06 5.56092759e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0951 0.0000 0.0001 1.0951 -83.3175 -64.7937 -83.3378 -0.0001 -0.0015 -0.0008 -6.1678 12.3560 -6.1881 -0.0001 -0.0015 -0.0008 -148.1029 0.0003 0.0062 -29.2142 -0.0001 -0.0043 -24.1870 0.0002 0.0002 0.0312 -3741.7130 -432.8253 -92.8459 -0.0080 -0.2796 -0.0067 -0.0047 -0.3071 -0.0043 -644.3981 -687.9606 -111.5802 -0.0351 -0.0857 -0.0026 0 -899.9783764 7.047E-9 9.942E-4 -4.5856214,9.1863503,-4.6007289,-0.000061,-0.0011457,-0.0006237 C01 [X(C10H8Cl1N1)] -0.4308625 -0.0000016 0.0000556 @ 0.002426260 0.000000018 0.000000030 0.000901562 0.000000039 -0.000089571 0.000152892 -0.000000076 -0.000003461 0.000039894 0.000045426 0.000100695 0.000039796 -0.000045432 0.000042936 -0.000396223 -0.000719456 0.000001664 -0.000396304 0.000719526 -0.000003833 -0.000867394 -0.000606763 -0.000063712 -0.000867366 0.000606702 0.000023799 0.002322536 0.000134184 0.000000454 0.002322618 -0.000134121 0.000003230 -0.006028098 -0.000000071 -0.000001415 -0.000315971 -0.000530539 -0.000004856 -0.000315964 0.000530576 -0.000003236 0.000152565 -0.000094864 0.000005196 0.000152596 0.000094835 -0.000000177 0.000559882 -0.000169768 -0.000008250 0.000559909 0.000169794 0.000000423 -0.000221583 -0.000301969 -0.000000228 -0.000221605 0.000301959 0.000000316 169.56669999999997 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000272425 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28861.inp" -scrdir="/scratch/" chk=000272425-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 000272425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.006028 0.000994 0.010854 0.002730 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.138173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.9231526539 144 332 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.076425 0.000000 4.646809 1.429616 0.000000 6.996726 1.409181 2.528440 0.000000 6.996725 1.409180 2.528440 2.282573 0.000000 4.107516 2.476788 1.420385 2.982367 3.803977 0.000000 4.107516 2.476787 1.420386 3.803977 2.982365 2.442744 0.000000 8.263475 2.273214 3.657071 1.393341 2.288789 4.338930 4.728089 0.000000 8.263476 2.273215 3.657072 2.288790 1.393341 4.728090 4.338930 1.444491 0.000000 2.795091 3.767660 2.459762 4.390782 4.986492 1.408720 2.821813 5.740782 6.040836 0.000000 2.795091 3.767659 2.459761 4.986491 4.390780 2.821812 1.408720 6.040834 5.740782 2.447302 0.000000 1.813910 4.262515 2.832899 5.215510 5.215509 2.436111 2.436112 6.458453 6.458454 1.409277 1.409277 0.000000 6.842478 2.189492 2.835172 1.086560 3.315185 2.736543 4.241092 2.246631 3.354901 4.089332 5.219235 5.151928 0.000000 6.842478 2.189492 2.835173 3.315186 1.086561 4.241093 2.736542 3.354901 2.246632 5.219236 4.089331 5.151928 4.297711 0.000000 4.948775 2.727009 2.192194 2.672710 4.136068 1.092717 3.443384 4.061943 4.775432 2.153726 3.914242 3.415805 2.055094 4.794100 0.000000 4.948775 2.727008 2.192194 4.136067 2.672708 3.443383 1.092716 4.775430 4.061942 3.914242 2.153726 3.415805 4.794098 2.055092 4.365115 0.000000 9.207164 3.325259 4.664461 2.213246 3.343368 5.184396 5.796400 1.089573 2.271816 6.592571 7.084830 7.418564 2.719776 4.384146 4.731667 5.864950 0.000000 9.207164 3.325259 4.664461 3.343368 2.213246 5.796400 5.184395 2.271816 1.089572 7.084831 6.592570 7.418564 4.384145 2.719776 5.864951 4.731665 2.751128 0.000000 2.929759 4.648519 3.449796 5.043000 5.945279 2.174046 3.916212 6.430918 6.901519 1.094398 3.439148 2.177134 4.529933 6.260006 2.475083 5.008615 7.181676 7.970331 0.000000 2.929760 4.648519 3.449796 5.945279 5.042998 3.916211 2.174046 6.901517 6.430918 3.439149 1.094399 2.177135 6.260006 4.529932 5.008615 2.475084 7.970330 7.181675 4.343571 0.000000 C10H8ClN 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 0 169.56669999999997 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,12,3,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20ClNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 3.4205451 0.3510112 0.3183433 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= 4278 NPrTT= 21596 LenC2= 3930 LenP2D= 13692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.42D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -899.785855971000 -899.816554001362 -0.030698030362 -899.941431627218 -0.124877625856 -899.930085098739 0.011346528480 -899.976645065448 -0.046559966710 -899.978227594429 -0.001582528981 -899.978362150423 -0.000134555994 -899.978386701216 -0.000024550793 -899.978387991891 -0.000001290675 -899.978376173357 0.000011818533 -899.978376398732 -0.000000225374 -899.978376359183 0.000000039549 -899.978376436170 -0.000000076987 -899.978376436457 -0.000000000288 -899.978376436836 -0.000000000379 -899.978376436843 -0.000000000007 -899.978376436858 -0.000000000014 -899.978376437 17 8.964605011634e+02 -3.480357765736e+03 1.000995735482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032356. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 5.03D+02 1.81D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 6.46D+01 1.89D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 7.53D-01 1.76D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.06D-03 7.15D-03. 49 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.83D-07 6.79D-05. 11 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 3.71D-11 9.57D-07. 1 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 2.97D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.178 0.000 114.216 0.022 0.000 46.149 390.310 0.000 244.394 0.037 -0.001 66.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.500S 2018-03-14T15:32:17.000+01:00 -100.70807 -14.06662 -9.97303 -9.97225 -9.93136 -9.93134 -9.92932 -9.92930 -9.92875 -9.92874 -9.89849 -9.89826 -9.18720 -7.01297 -6.99918 -6.99887 -0.91667 -0.81865 -0.77810 -0.72980 -0.70484 -0.66480 -0.66027 -0.57888 -0.57301 -0.52086 -0.51761 -0.50439 -0.44925 -0.43487 -0.42455 -0.40409 -0.39466 -0.39337 -0.38767 -0.35182 -0.35174 -0.35116 -0.33863 -0.32945 -0.29898 -0.27375 -0.25033 -0.25027 -0.20031 -0.19749 -0.06402 -0.06037 -0.01634 -0.00075 0.03104 0.06788 0.09088 0.09828 0.10229 0.12161 0.12612 0.13646 0.13776 0.16018 0.16560 0.16895 0.18604 0.22538 0.23219 0.23480 0.24511 0.26207 0.28208 0.28925 0.29116 0.29535 0.30033 0.32384 0.33339 0.33393 0.34245 0.35581 0.36516 0.37570 0.38027 0.38240 0.38429 0.38692 0.40259 0.40765 0.41147 0.42062 0.42747 0.44539 0.46115 0.47066 0.47347 0.51546 0.56053 0.58207 0.59164 0.59291 0.62461 0.62928 0.62966 0.64184 0.68568 0.68690 0.71856 0.72313 0.78048 0.82637 0.84374 0.89572 0.90344 0.91203 0.95064 0.97109 0.98542 1.00449 1.02834 1.04231 1.08903 1.11598 1.12796 1.19747 1.26509 1.28605 1.34073 1.44245 1.45776 1.49988 5.87025 5.90195 5.90417 8.80713 22.24547 22.38159 22.47073 22.51091 22.54966 22.60731 22.62204 22.68320 22.73498 22.75522 31.49224 217.71019 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 Cl N C C C C C C C C C C H H H H H H H H -0.050562 -0.217453 0.520811 -0.170831 -0.170830 -0.342705 -0.342705 -0.306883 -0.306884 -0.211418 -0.211418 -0.128107 0.237746 0.237745 0.232786 0.232787 0.244620 0.244621 0.254339 0.254339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.050562 -0.217453 0.520811 0.066915 0.066915 -0.109918 -0.109918 -0.062262 -0.062263 0.042921 0.042921 -0.128107 0.00000 4.30864821e-01 4.71839985e-07 -5.56935015e-05 2.15178270e+02 6.43297545e-06 1.14216486e+02 2.18011064e-02 1.26313144e-04 4.61487734e+01 -62.3323 -6.2052 -5.3668 -0.0025 -0.0023 0.0015 20.7560 64.6080 148.1983 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 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 -62.2689 64.6044 148.1971 170.7585 285.7288 286.2463 322.5621 402.5501 446.7303 500.7528 502.8413 601.7514 610.6254 626.4335 675.4729 693.9597 714.9739 726.0159 804.6311 822.3501 835.2729 859.3006 886.2397 910.2056 938.3876 949.8748 992.1460 1015.1081 1077.5056 1079.0391 1082.7696 1122.2416 1128.1150 1203.4756 1262.0780 1283.5569 1314.4930 1326.7673 1373.0568 1407.2084 1417.1041 1471.5790 1501.5945 1527.4981 1584.9218 1611.9382 3156.5377 3156.6123 3176.9511 3180.8230 3203.1112 3217.9865 3243.5946 3253.5606 3.1154 7.4770 6.3631 5.9835 11.6869 5.4537 5.3703 2.8724 4.1271 7.9067 2.7750 2.5502 2.5671 7.1940 1.4412 2.7063 7.0049 1.5325 1.2658 1.6857 1.3196 5.7864 1.3467 3.9947 1.3511 1.3643 4.0123 1.8183 2.4518 1.2696 2.2288 1.4440 1.6587 1.1434 1.6069 1.8528 1.4703 3.4709 8.4065 3.6372 3.4240 3.3369 2.8296 4.7209 7.2488 6.3051 1.0890 1.0887 1.0955 1.0964 1.0899 1.0958 1.0993 1.1086 0.0071 0.0184 0.0823 0.1028 0.5622 0.2633 0.3292 0.2742 0.4853 1.1681 0.4134 0.5441 0.5640 1.6633 0.3874 0.7679 2.1098 0.4759 0.4828 0.6716 0.5424 2.5174 0.6232 1.9499 0.7010 0.7253 2.3270 1.1039 1.6772 0.8709 1.5395 1.0715 1.2437 0.9757 1.5080 1.7985 1.4968 3.5998 9.3378 4.2436 4.0513 4.2576 3.7590 6.4899 10.7283 9.6525 6.3927 6.3913 6.5148 6.5360 6.5886 6.6857 6.8141 6.9143 0.0000 0.1146 0.4872 0.2958 0.4014 0.2259 1.1169 0.0000 0.0103 31.6839 24.4441 0.0000 13.8648 0.1213 0.0000 12.8805 7.8556 133.4970 0.0000 107.5492 0.2337 0.2582 0.0000 38.0602 0.1218 0.0000 12.4914 24.2709 38.2937 18.9690 6.1922 14.5601 44.8727 18.9929 9.0105 3.5004 0.1748 144.7090 0.4225 22.4980 1.6420 7.0572 379.8488 0.0077 0.3276 32.0408 0.0946 9.3362 9.6195 3.8785 3.3651 2.3715 2.3272 2.0243 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 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