Gaussian 09 GINC-KIMIK2021 CBGUSER 000224784 EM64L-G09RevD.01 1-Dec-2017 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 171.56269999999995 0 1 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31857.inp" -scrdir="/scratch/" chk=000224784.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 000224784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 6 7 7 8 9 9 10 11 11 12 8 5 12 6 18 19 5 7 9 6 8 10 13 10 11 14 15 12 16 17 1.7229 1.3883 1.329 1.3767 1.0034 1.0089 1.4213 1.4255 1.4337 1.4606 1.399 1.3747 1.0868 1.4123 1.3707 1.0901 1.0926 1.4342 1.0879 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 18 5 5 7 2 2 4 3 3 5 4 4 10 1 1 6 4 4 11 7 7 8 9 9 12 2 2 11 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 12 18 19 19 7 9 9 4 6 6 5 8 8 10 13 13 6 10 10 11 14 14 8 15 15 12 16 16 11 17 17 118.4495 121.7188 120.2106 118.0684 120.1768 117.3962 122.427 122.253 118.1497 119.5973 120.0306 122.6458 117.3236 120.0138 119.0815 120.9046 119.6525 117.9615 122.3859 119.9095 118.6938 121.3967 120.5025 120.9126 118.5849 118.961 121.8096 119.2294 123.0308 117.0535 119.9157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 18 18 19 19 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 3 3 5 5 4 4 13 13 1 1 6 6 4 4 14 14 9 9 16 16 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 12 12 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 6 11 17 5 8 5 8 2 6 2 6 10 13 10 13 11 14 11 14 3 8 3 8 1 10 1 10 8 15 8 15 7 15 7 15 12 16 12 16 2 17 2 17 0.0179 -179.9907 -0.0014 179.9995 -179.7104 0.3502 -0.2515 179.809 179.9727 -0.0186 -0.0228 179.9859 -0.0013 -179.9962 179.994 -0.0009 0.0115 -179.9904 -179.9839 0.0141 0.0974 -179.96 -179.9109 0.0317 -0.076 179.9147 179.983 -0.0262 0.0077 -179.9936 -179.9976 0.0012 179.9978 -0.001 0.0069 -179.9919 0.0036 -179.9978 -179.9944 0.0042 -0.0093 179.9898 179.9921 -0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3830 LenP2D= 13532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.48D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01555 0.01656 0.01753 0.01813 0.01855 0.01885 0.01942 0.01998 0.02000 0.02008 0.02035 0.02060 0.02122 0.02143 0.02230 0.02287 0.12557 0.16000 0.16000 0.16000 0.16006 0.16045 0.16196 0.18784 0.22119 0.22764 0.23594 0.24785 0.24991 0.25021 0.26186 0.27786 0.34079 0.34517 0.34804 0.35074 0.35216 0.36614 0.37282 0.39793 0.40102 0.41099 0.43974 0.44995 0.46179 0.46308 0.47304 0.49080 0.49757 0.50031 0.57522 RFO step: Lambda=-2.88704617D-06. 1 2 0.00124653 0.00000080 0.00000058 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.46336 2.61544 2.54711 2.59662 1.92015 1.92959 2.73006 2.70513 2.70866 2.74519 2.66391 2.64561 2.06881 2.67861 2.64159 2.07165 2.06817 2.70364 2.06789 2.07140 2.05817 2.11392 2.03444 2.13482 2.09032 2.03526 2.15760 2.15181 2.02960 2.10177 2.06461 2.17787 2.04071 2.08775 2.09570 2.09974 2.05899 2.07791 2.14628 2.09305 2.08146 2.10868 2.09953 2.10726 2.07639 2.07834 2.11788 2.08696 2.14975 2.03168 2.10176 -0.00005 -3.14157 0.00003 -3.14155 -3.14114 0.00048 -0.00005 3.14157 -3.14156 -0.00004 0.00004 3.14155 0.00003 3.14153 -3.14157 -0.00006 -0.00001 -3.14159 3.14159 0.00001 -0.00003 3.14154 -3.14155 0.00003 -0.00014 3.14158 3.14148 0.00001 0.00001 3.14158 -3.14150 0.00007 -3.14149 0.00012 -0.00002 3.14159 -0.00001 -3.14157 3.14157 0.00001 0.00000 3.14158 3.14155 -0.00005 0.00007 -0.00009 -0.00004 -0.00024 -0.00001 -0.00027 -0.00018 -0.00010 0.00015 0.00062 -0.00057 -0.00005 -0.00004 -0.00002 -0.00029 -0.00005 -0.00013 0.00000 -0.00002 -0.00002 0.00022 0.00000 0.00018 -0.00018 0.00008 0.00003 -0.00011 -0.00018 0.00030 -0.00012 0.00029 -0.00015 -0.00014 0.00003 -0.00014 0.00011 -0.00008 -0.00021 0.00029 0.00007 0.00000 -0.00007 -0.00013 0.00006 0.00007 -0.00003 -0.00005 0.00007 -0.00012 0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 -0.00012 0.00010 -0.00002 -0.00009 0.00002 0.00008 -0.00006 -0.00012 0.00006 -0.00009 0.00001 -0.00003 -0.00023 0.00002 -0.00003 -0.00005 -0.00016 -0.00003 -0.00001 -0.00001 -0.00017 -0.00017 0.00034 0.00004 -0.00009 0.00005 0.00007 -0.00006 0.00000 -0.00003 0.00030 -0.00027 0.00004 0.00008 -0.00012 -0.00030 -0.00013 0.00043 0.00003 0.00010 -0.00013 -0.00024 0.00001 0.00022 0.00007 -0.00015 0.00008 -0.00007 -0.00009 0.00017 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00008 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00022 -0.00015 -0.00007 -0.00049 0.00006 -0.00059 -0.00039 -0.00018 0.00044 0.00164 -0.00119 -0.00005 -0.00007 0.00009 -0.00053 -0.00012 -0.00036 0.00008 -0.00002 -0.00006 0.00094 0.00007 0.00117 -0.00124 0.00039 0.00009 -0.00048 -0.00070 0.00113 -0.00043 0.00108 -0.00063 -0.00045 0.00011 -0.00087 0.00076 -0.00019 -0.00076 0.00095 0.00031 0.00002 -0.00034 -0.00057 0.00027 0.00030 -0.00015 -0.00026 0.00041 -0.00049 0.00007 0.00042 0.00009 -0.00004 -0.00004 -0.00006 -0.00023 -0.00021 -0.00001 0.00001 -0.00009 0.00005 -0.00008 0.00005 -0.00005 0.00004 -0.00005 0.00004 0.00002 0.00001 0.00003 0.00001 0.00012 0.00011 0.00000 -0.00001 0.00007 -0.00004 0.00009 -0.00002 0.00001 0.00002 -0.00008 -0.00007 -0.00009 -0.00010 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00005 0.00095 -0.00027 0.00003 -0.00052 -0.00003 -0.00057 -0.00031 -0.00024 0.00032 0.00171 -0.00128 -0.00003 -0.00010 -0.00014 -0.00051 -0.00015 -0.00041 -0.00008 -0.00005 -0.00007 0.00093 -0.00010 0.00100 -0.00090 0.00043 0.00000 -0.00043 -0.00064 0.00107 -0.00043 0.00105 -0.00033 -0.00072 0.00015 -0.00079 0.00064 -0.00049 -0.00089 0.00138 0.00034 0.00012 -0.00047 -0.00081 0.00029 0.00052 -0.00008 -0.00042 0.00049 -0.00056 -0.00002 0.00058 0.00008 -0.00004 -0.00004 -0.00006 -0.00030 -0.00029 0.00002 0.00003 -0.00007 0.00005 -0.00007 0.00005 -0.00004 0.00004 -0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 0.00010 0.00009 -0.00002 -0.00003 0.00009 -0.00002 0.00010 -0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00009 -0.00010 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00005 3.46431 2.61517 2.54714 2.59610 1.92011 1.92902 2.72974 2.70489 2.70898 2.74690 2.66263 2.64558 2.06870 2.67847 2.64108 2.07150 2.06777 2.70357 2.06785 2.07133 2.05911 2.11382 2.03544 2.13392 2.09075 2.03526 2.15718 2.15118 2.03067 2.10134 2.06566 2.17754 2.03999 2.08790 2.09491 2.10038 2.05850 2.07702 2.14767 2.09339 2.08158 2.10821 2.09872 2.10755 2.07692 2.07826 2.11747 2.08746 2.14918 2.03166 2.10234 0.00003 3.14158 -0.00001 3.14158 -3.14144 0.00019 -0.00003 -3.14159 3.14156 0.00001 -0.00003 -3.14158 -0.00001 3.14157 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00007 -3.14155 -3.14156 0.00000 -0.00004 3.14156 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 -3.14159 0.00002 0.00000 -3.14159 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000617 0.000132 0.006531 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.632805e-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 1 2 2 3 3 3 4 4 4 5 6 7 7 8 9 9 10 11 11 12 8 5 12 6 18 19 5 7 9 6 8 10 13 10 11 14 15 12 16 17 1.8327 1.384 1.3479 1.3741 1.0161 1.0211 1.4447 1.4315 1.4334 1.4527 1.4097 1.4 1.0948 1.4175 1.3979 1.0963 1.0944 1.4307 1.0943 1.0961 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 5 6 6 18 5 5 7 2 2 4 3 3 5 4 4 10 1 1 6 4 4 11 7 7 8 9 9 12 2 2 11 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 12 18 19 19 7 9 9 4 6 6 5 8 8 10 13 13 6 10 10 11 14 14 8 15 15 12 16 16 11 17 17 117.9246 121.1188 116.5648 122.3164 119.7667 116.6116 123.6216 123.2897 116.2875 120.4228 118.2933 124.7827 116.9241 119.6191 120.0749 120.306 117.9714 119.0556 122.973 119.9227 119.2589 120.8184 120.2943 120.7371 118.9686 119.08 121.3458 119.5743 123.1713 116.4068 120.4218 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 5 5 18 18 19 19 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 3 3 5 5 4 4 13 13 1 1 6 6 4 4 14 14 9 9 16 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 12 12 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 4 6 11 17 5 8 5 8 2 6 2 6 10 13 10 13 11 14 11 14 3 8 3 8 1 10 1 10 8 15 8 15 7 15 7 15 12 16 12 16 2 17 2 -0.0031 180.0013 0.002 180.0024 -179.9739 0.0274 -0.0028 -180.0015 180.0021 -0.0024 0.0023 -180.0023 0.0015 179.9966 180.0013 -0.0035 -0.0003 -179.9997 -180.0001 0.0005 -0.0016 -180.0028 -179.9973 0.0015 -0.0078 179.9991 179.9935 0.0004 0.0003 -180.0007 -179.9948 0.0042 -179.9944 0.0066 -0.0013 -180.0004 -0.0007 180.0014 -180.0013 0.0008 -0.0001 179.9994 179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.56269999999995 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.147726 0.000000 3.013052 2.804706 0.000000 4.526776 2.460358 3.744984 0.000000 4.043260 1.388309 2.457883 1.421260 0.000000 2.703774 2.444149 1.376715 2.490724 1.460554 0.000000 3.979675 3.752019 4.236130 1.425492 2.467554 2.859430 0.000000 1.722861 3.700137 2.435268 2.804690 2.442594 1.399005 2.419813 0.000000 5.960255 2.823591 4.897311 1.433728 2.439429 3.784115 2.505881 4.237807 0.000000 2.691586 4.215901 3.732344 2.425371 2.827832 2.463417 1.374737 1.412311 3.750778 0.000000 6.732017 2.429185 5.056185 2.427830 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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 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 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 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 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 0.74380 1.22406 0.97423 1.01003 1.08403 0.92772 1.78426 1.80235 1.80257 0.22823 0.22697 0.22766 0.69466 0.92229 0.91791 0.54558 0.92866 0.96944 1.15969 0.83037 0.88204 0.74003 0.96065 1.14508 0.83599 -0.07589 0.27451 0.29063 1.15900 0.83140 0.81439 0.74120 1.00644 0.96033 1.20419 0.19920 0.20466 0.54361 1.17432 0.81389 0.75922 0.39046 0.92938 0.92286 0.77543 -0.12054 -0.36361 0.20617 1.17428 0.81385 0.75452 0.41674 0.88376 0.89778 0.82329 -0.00289 0.15096 0.23685 1.17436 0.81393 0.76540 0.27526 0.93182 0.85077 0.79651 -0.22207 -0.07573 0.16825 1.17428 0.81409 0.74647 0.53068 0.91655 0.93083 0.80451 0.13252 0.15686 0.26172 1.17424 0.81398 0.73546 0.68837 0.77885 0.94754 0.90565 -0.07700 0.17213 0.28279 1.17438 0.81401 0.75920 0.51696 0.92583 0.95570 0.73813 0.02669 0.18178 0.23177 1.17436 0.81402 0.75319 0.51690 0.95216 0.91004 0.76564 0.09289 0.03492 0.22741 1.17436 0.81414 0.75548 0.50555 0.95118 0.91575 0.76387 0.13447 -0.07434 0.24616 1.17440 0.81418 0.76867 0.49785 0.89438 0.94269 0.75346 0.14515 0.17324 0.22039 0.51824 0.24219 0.51785 0.23232 0.51379 0.23864 0.51672 0.25067 0.51713 0.24226 0.49638 0.19120 0.48796 0.16996 -1.3220 0.3977 0.0109 1.3806 -69.2197 -65.8100 -80.9132 -4.3061 0.0206 -0.0306 2.7613 6.1709 -8.9322 -4.3061 0.0206 -0.0306 -112.8184 -0.1281 0.0424 -12.3409 -4.8203 0.0485 -23.1110 -0.1991 0.0908 -0.0508 -2175.5431 -661.4659 -87.3713 5.4804 0.1014 -22.7200 -0.2693 0.0483 -0.1033 -445.3745 -422.1475 -161.3341 -0.1318 0.1500 7.2805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.194826 0.000000 3.092228 2.717114 0.000000 4.655204 2.489495 3.751085 0.000000 4.130185 1.384033 2.427063 1.444683 0.000000 2.787408 2.409718 1.374070 2.514533 1.452695 0.000000 4.121153 3.775605 4.264305 1.431493 2.487918 2.891004 0.000000 1.832732 3.681078 2.466829 2.822586 2.439687 1.409679 2.443614 0.000000 6.086789 2.849128 4.875240 1.433361 2.448833 3.793127 2.525061 4.254086 0.000000 2.809164 4.223838 3.763354 2.447474 2.840898 2.484222 1.399998 1.417458 3.784244 0.000000 6.844106 2.444161 5.004522 2.451027 2.778949 4.230966 3.784533 5.054820 1.397870 4.896749 0.000000 6.420428 1.347874 4.064855 2.808252 2.340850 3.644896 4.237590 4.779718 2.438242 5.031392 1.430706 0.000000 4.978192 4.675943 5.359064 2.195082 3.481678 3.985740 1.094767 3.438046 2.784681 2.169178 4.171653 4.915205 0.000000 6.728599 3.945396 5.866018 2.189143 3.449457 4.693375 2.771828 4.918490 1.096271 4.160665 2.173949 3.442742 2.581553 0.000000 2.909894 5.317250 4.634698 3.447733 3.934910 3.456861 2.173473 2.170174 4.690959 1.094430 5.891662 6.110262 2.511803 4.893236 0.000000 7.932270 3.414803 6.054732 3.454344 3.872101 5.323320 4.695382 6.134329 2.177835 5.895111 1.094283 2.188556 4.911066 2.528768 6.848302 0.000000 7.276195 2.081456 4.647143 3.904225 3.320902 4.490923 5.332912 5.728616 3.434884 6.088865 2.199238 1.096139 6.001882 4.357195 7.174964 2.525842 0.000000 2.674287 3.731848 1.016097 4.593959 3.363748 2.088939 4.888569 2.718666 5.804751 4.127297 6.007945 5.079160 5.970186 6.756000 4.827473 7.064827 5.630560 0.000000 4.113227 2.275930 1.021094 3.985097 2.545693 2.045879 4.785957 3.351427 4.872171 4.530099 4.711262 3.559792 5.863142 5.933905 5.483464 5.688837 3.942470 1.784489 0.000000 1.8838182 0.5592392 0.4312240 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3825 LenP2D= 13482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.92D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -915.869255923117 -915.917210621992 -0.047954698875 -916.021536352811 -0.104325730819 -916.022262780926 -0.000726428115 -916.039433368728 -0.017170587802 -916.040490173279 -0.001056804551 -916.040575058679 -0.000084885399 -916.040588576191 -0.000013517512 -916.040590905438 -0.000002329248 -916.040572912386 0.000017993053 -916.040572960895 -0.000000048509 -916.040572878800 0.000000082095 -916.040573095487 -0.000000216687 -916.040573102026 -0.000000006539 -916.040573102184 -0.000000000159 -916.040573102270 -0.000000000086 -916.040573102261 0.000000000010 -916.040573102 17 9.129689548728e+02 -3.599128558881e+03 1.047596433378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20109987e-01 1.56462066e-01 4.29646782e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.047927461 -0.012974457 0.000002566 0.018700879 -0.007978837 -0.000015460 -0.005960217 0.001392976 0.000116785 -0.004223841 0.011978875 0.000002864 0.006866158 -0.014038191 0.000015209 -0.012233879 -0.007570005 -0.000083167 -0.015218360 0.005859209 -0.000004396 -0.032164454 0.012625400 0.000002327 0.013891493 0.012054472 0.000002496 0.011788721 0.001221431 0.000014793 -0.012883156 -0.015560010 -0.000002688 -0.013021974 0.003374162 0.000001851 -0.000951481 0.005681848 -0.000002429 -0.001367171 0.003900738 0.000001154 0.001030113 0.000964154 0.000000827 -0.004378968 0.000872511 0.000000934 0.000277025 -0.000523480 0.000002866 0.012877194 0.000166895 -0.000014975 -0.010955543 -0.001447691 -0.000041556 0.047927461 0.010610299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.048493182036 -916.048543598282 -0.000050416246 -916.048533878915 0.000009719368 -916.048547887229 -0.000014008314 -916.048548246200 -0.000000358971 -916.048548321487 -0.000000075288 -916.048548333104 -0.000000011617 -916.048548333907 -0.000000000803 -916.048548334029 -0.000000000122 -916.048548334036 -0.000000000007 -916.048548334 10 9.124967035887e+02 -3.583175633864e+03 1.039904308547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00003 -0.16351 0.00003 0.10994 -0.02673 0.23436 -0.00113 0.00000 -0.12581 0.11635 -0.10782 -0.34598 0.05426 0.00012 0.45485 0.00004 -0.02878 -0.36828 0.00044 -0.50394 0.30257 -0.00050 -0.05702 -0.01452 0.00003 -0.13767 -0.39094 -0.36920 0.17695 -0.00294 -0.00049 0.21075 -0.00305 0.92738 0.63230 -0.26497 0.96721 1.37277 1.50187 0.62749 0.43081 -0.40338 0.74305 1.24803 1.20705 0.73751 -1.39923 0.15991 -0.18664 0.07901 0.33900 -0.00915 0.08874 0.17558 -0.52639 -0.14569 1.16297 0.18382 0.00005 0.00942 0.07998 -0.09069 -0.00167 -0.00705 0.04389 0.00346 -0.01606 -0.00235 -0.01889 -0.00901 0.00991 -0.00194 0.06209 -0.01765 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 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 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 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 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 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 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 0.74383 1.22403 0.97454 1.01043 1.08483 0.93188 1.78328 1.80161 1.80269 0.22892 0.22742 0.22797 0.67435 0.90816 0.91564 0.59803 0.94542 0.98731 1.15972 0.83035 0.88250 0.75505 0.95896 1.13380 0.83845 -0.05011 0.26537 0.29633 1.15902 0.83138 0.81513 0.75026 1.00622 0.95580 1.19681 0.20821 0.20028 0.53461 1.17434 0.81391 0.75884 0.40136 0.92670 0.91375 0.77289 -0.13061 -0.34936 0.20668 1.17429 0.81385 0.75486 0.42435 0.88525 0.89319 0.82074 -0.00365 0.13918 0.23801 1.17437 0.81393 0.76686 0.28419 0.93118 0.85599 0.79182 -0.20983 -0.08311 0.17419 1.17431 0.81413 0.74497 0.54938 0.90240 0.92624 0.80494 0.13019 0.15208 0.26773 1.17438 0.81399 0.73197 0.72568 0.72995 0.93311 0.89738 -0.05787 0.11329 0.27925 1.17441 0.81404 0.75828 0.53649 0.92017 0.94875 0.73350 0.02540 0.18262 0.23494 1.17439 0.81406 0.75417 0.53206 0.94334 0.90784 0.76035 0.08931 0.04685 0.23251 1.17439 0.81417 0.75578 0.51044 0.94469 0.90987 0.76019 0.13425 -0.07261 0.24945 1.17442 0.81419 0.76882 0.49753 0.88589 0.94378 0.75229 0.14444 0.16951 0.22332 0.51387 0.24807 0.51477 0.23752 0.51185 0.23937 0.51358 0.25675 0.51672 0.24074 0.48872 0.19431 0.47894 0.17232 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H -0.070339 -0.070409 -0.657739 0.511497 -0.140080 0.500408 -0.466377 -0.341138 -0.328594 -0.254909 -0.180619 -0.374181 0.238059 0.247716 0.248785 0.229674 0.242534 0.316969 0.348744 0.00000 -7.45758571e-01 1.81301318e-01 2.45225972e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8955 0.4608 0.0006 1.9507 -70.6997 -65.5954 -81.3503 -3.6425 0.0018 -0.0021 1.8487 6.9531 -8.8018 -3.6425 0.0018 -0.0021 -125.7777 3.1419 -0.0001 -15.2083 -3.6876 0.0027 -25.0220 0.0865 0.0042 -0.0043 -2255.7198 -676.8576 -88.2476 11.2383 -0.0025 -13.0665 -0.0197 -0.0151 -0.0085 -454.7231 -434.3122 -164.5022 -0.0118 0.0055 8.2933 0 -916.0485483 9.1E-9 2.341E-4 1.3745002,5.1694452,-6.5439454,-2.7080791,0.0013074,-0.0015779 C01 [X(C9H7Cl1N2)] -0.7457586 0.1813013 0.0002452 @ 0.000078258 0.000011552 -0.000002295 -0.000150601 0.000390333 0.000005489 -0.000256997 0.000316802 0.000006975 0.000270435 -0.000166163 0.000002547 -0.000504404 0.000097682 -0.000010716 0.001031241 -0.000095148 -0.000001039 0.000069832 -0.000049044 -0.000005052 -0.000817928 -0.000404595 0.000008083 -0.000284799 -0.000135550 -0.000000332 0.000319224 0.000186099 -0.000000322 0.000170104 0.000217598 -0.000001835 -0.000069865 -0.000153407 0.000000668 -0.000097409 -0.000068717 0.000002685 -0.000011611 -0.000054562 0.000000185 -0.000091265 -0.000087397 0.000000179 0.000027689 0.000060396 0.000001232 0.000033796 0.000002714 -0.000001245 -0.000042390 -0.000096185 -0.000005392 0.000326691 0.000027591 0.000000184 171.56269999999995 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000224784 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.56269999999995 0 1 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22509.inp" -scrdir="/scratch/" chk=000224784-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 000224784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001027 0.000238 0.007158 0.001634 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.179861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.7260784884 142 328 142 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.194826 0.000000 3.092227 2.717114 0.000000 4.655204 2.489495 3.751085 0.000000 4.130185 1.384033 2.427063 1.444683 0.000000 2.787407 2.409718 1.374070 2.514533 1.452695 0.000000 4.121153 3.775605 4.264305 1.431494 2.487918 2.891004 0.000000 1.832732 3.681079 2.466829 2.822587 2.439688 1.409680 2.443614 0.000000 6.086788 2.849128 4.875240 1.433360 2.448832 3.793126 2.525061 4.254086 0.000000 2.809163 4.223839 3.763355 2.447475 2.840899 2.484222 1.399998 1.417458 3.784244 0.000000 6.844105 2.444161 5.004522 2.451026 2.778949 4.230966 3.784533 5.054821 1.397871 4.896749 0.000000 6.420428 1.347873 4.064855 2.808252 2.340849 3.644896 4.237590 4.779718 2.438242 5.031392 1.430706 0.000000 4.978191 4.675943 5.359063 2.195082 3.481678 3.985739 1.094766 3.438046 2.784680 2.169178 4.171653 4.915205 0.000000 6.728598 3.945396 5.866018 2.189143 3.449457 4.693375 2.771828 4.918490 1.096270 4.160665 2.173948 3.442742 2.581553 0.000000 2.909894 5.317251 4.634698 3.447734 3.934911 3.456861 2.173473 2.170174 4.690959 1.094430 5.891662 6.110262 2.511804 4.893236 0.000000 7.932270 3.414803 6.054732 3.454343 3.872101 5.323320 4.695382 6.134329 2.177835 5.895111 1.094282 2.188557 4.911066 2.528768 6.848303 0.000000 7.276195 2.081456 4.647143 3.904224 3.320902 4.490923 5.332912 5.728617 3.434884 6.088865 2.199238 1.096139 6.001882 4.357194 7.174964 2.525842 0.000000 2.674288 3.731848 1.016097 4.593959 3.363748 2.088939 4.888569 2.718667 5.804750 4.127298 6.007945 5.079159 5.970186 6.756000 4.827473 7.064827 5.630560 0.000000 4.113227 2.275930 1.021094 3.985097 2.545693 2.045879 4.785957 3.351427 4.872170 4.530099 4.711262 3.559791 5.863141 5.933904 5.483464 5.688837 3.942470 1.784489 0.000000 C9H7ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.56269999999995 AuxInfo=1/0/N:11,9,7,10,12,4,8,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:19ClN2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s3s5;s4;s1s6;s4;s7s8;s9;s2s11;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.8838180 0.5592392 0.4312240 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= 4095 NPrTT= 20775 LenC2= 3825 LenP2D= 13482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.92D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -915.893184870134 -915.933342285640 -0.040157415506 -916.029762884923 -0.096420599284 -916.029201447748 0.000561437176 -916.047130861647 -0.017929413900 -916.048393142445 -0.001262280797 -916.048520657104 -0.000127514659 -916.048531022343 -0.000010365240 -916.048535469838 -0.000004447494 -916.048528801486 0.000006668352 -916.048528740416 0.000000061070 -916.048528782556 -0.000000042140 -916.048528952960 -0.000000170404 -916.048528961081 -0.000000008121 -916.048528961357 -0.000000000277 -916.048528961421 -0.000000000064 -916.048528961431 -0.000000000010 -916.048528961 17 9.124967992572e+02 -3.583175737557e+03 1.039904330850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 5.41D+02 1.40D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 1.18D+02 1.79D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 6.89D-01 1.04D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 4.72D-04 3.26D-03. 49 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 2.00D-07 4.69D-05. 11 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 1.43D-11 5.46D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 2.80D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.470 -1.651 133.266 0.002 -0.002 45.979 393.076 -3.690 320.766 0.001 -0.008 67.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.400S Fri Dec 1 22:26:02 2017 -100.70630 -14.01110 -14.00865 -9.96553 -9.96023 -9.94883 -9.94378 -9.93013 -9.92883 -9.92191 -9.92189 -9.90862 -9.18522 -7.01071 -6.99736 -6.99712 -0.88192 -0.84635 -0.79191 -0.76103 -0.73061 -0.68432 -0.66296 -0.59116 -0.57812 -0.55164 -0.50352 -0.48501 -0.46508 -0.44889 -0.43205 -0.41056 -0.38955 -0.38470 -0.37601 -0.36334 -0.34626 -0.33755 -0.32171 -0.29844 -0.28460 -0.27567 -0.25269 -0.22959 -0.21921 -0.17582 -0.08540 -0.05429 -0.01761 -0.01310 0.03677 0.07879 0.10533 0.11335 0.12084 0.12391 0.12577 0.13832 0.15554 0.17103 0.18897 0.20376 0.21499 0.23192 0.24430 0.24490 0.25476 0.26406 0.28785 0.30122 0.31009 0.32675 0.33149 0.34753 0.34799 0.35731 0.35851 0.36849 0.37643 0.38272 0.38721 0.40581 0.41123 0.42072 0.42562 0.43473 0.43713 0.46176 0.46316 0.52492 0.52790 0.53599 0.54840 0.56553 0.58917 0.61022 0.62965 0.66571 0.67393 0.69294 0.69635 0.69820 0.72129 0.74032 0.76686 0.80126 0.80915 0.87603 0.89721 0.92849 0.95394 0.97510 0.97976 1.00776 1.06464 1.10094 1.11294 1.13996 1.15247 1.17249 1.18678 1.22972 1.37059 1.39354 1.47611 1.49855 5.87454 5.91115 5.91946 8.81521 22.24772 22.45175 22.53954 22.57205 22.59460 22.64697 22.70026 22.71683 22.77282 31.49268 31.54469 217.71684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C C H H H H H H H -0.070366 -0.070426 -0.657721 0.511442 -0.139926 0.500331 -0.466382 -0.341087 -0.328600 -0.254938 -0.180663 -0.374141 0.238058 0.247709 0.248783 0.229682 0.242534 0.316964 0.348747 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 N C C C C C C C C C -0.070366 -0.070426 0.007990 0.511442 -0.139926 0.500331 -0.228324 -0.341087 -0.080891 -0.006155 0.049019 -0.131608 0.00000 7.51462632e-01 1.56286309e-01 -2.44672603e-04 1.90470448e+02 -1.65138520e+00 1.33266358e+02 1.77628291e-03 -1.85199220e-03 4.59790420e+01 -7.0637 -0.0011 -0.0009 0.0026 6.8244 16.1770 89.0936 144.0093 207.7211 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 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 89.0928 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