Gaussian 09 GINC-KIMIK2071 CBGUSER 000275392 EM64L-G09RevD.01 26-Apr-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 161.548 0 1 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31978.inp" -scrdir="/scratch/" chk=000275392.chk nprocshared=4 mem=3GB #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 000275392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 3 5 11 11 6 7 8 12 9 13 10 14 10 15 1.72 1.2541 1.4354 1.3979 1.1583 1.4103 1.4121 1.3938 1.0943 1.394 1.0941 1.3992 1.0917 1.3991 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 8 9 9 118.3739 117.028 125.4575 113.9149 120.6277 119.6908 120.0979 120.2113 119.582 119.8862 120.5318 118.9306 120.5423 120.5271 118.9918 120.52 120.4882 118.9219 118.901 122.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 3 3 11 11 4 4 13 13 -1 -2 188.2974 estimate D2E/DX2|estimate D2E/DX2 179.9811 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 5 3 3 2 2 7 7 2 2 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 6 7 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 8 179.9843 -0.1471 179.8737 -179.969 0.0401 0.009 -179.982 179.9739 -0.0262 -0.0064 179.9934 -0.0036 179.9955 179.9874 -0.0136 -0.0014 179.9956 179.9987 -0.0042 179.9973 -0.0044 -0.0018 179.9965 -179.9948 0.0069 0.0082 -179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2792 LenP2D= 9897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01223 0.01825 0.01966 0.02043 0.02065 0.02100 0.02105 0.02119 0.02137 0.02141 0.03228 0.04888 0.05153 0.15640 0.15997 0.16005 0.16010 0.19904 0.22009 0.23714 0.24862 0.24974 0.25038 0.28710 0.33871 0.34349 0.34480 0.34617 0.34707 0.39726 0.41643 0.43522 0.44465 0.44867 0.45808 0.48106 0.49010 0.76569 1.15146 RFO step: Lambda=-9.63409861D-07. 1 2 0.00047356 0.00000029 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.42340 2.49085 2.69104 2.56494 2.27615 2.69694 2.68728 2.65120 2.06747 2.65979 2.06779 2.67754 2.06670 2.66648 2.06546 1.98499 2.05363 2.18639 1.99717 2.09963 2.08865 2.08062 2.11391 2.09914 2.06814 2.11591 2.07694 2.11096 2.09529 2.06714 2.11261 2.10343 2.07217 2.07615 2.13487 3.32548 3.14176 3.14114 0.00051 -3.14107 -3.14143 0.00010 0.00015 -3.14151 3.14131 -0.00026 -0.00026 3.14135 0.00006 -3.14146 -3.14146 0.00020 0.00016 3.14157 -3.14145 -0.00004 -3.14153 -0.00017 0.00000 3.14136 3.14142 0.00005 0.00001 -3.14135 -0.00011 -0.00018 -0.00017 0.00005 -0.00085 -0.00002 0.00010 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00018 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00006 -0.00002 0.00008 0.00007 0.00001 0.00002 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 -0.00004 0.00000 0.00003 0.00006 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00002 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 -0.00048 -0.00032 -0.00039 0.00021 -0.00076 -0.00007 0.00024 -0.00006 0.00005 -0.00004 0.00001 -0.00007 -0.00002 -0.00004 -0.00001 0.00016 -0.00073 0.00007 -0.00007 0.00000 0.00009 -0.00019 0.00011 -0.00004 -0.00002 0.00006 -0.00020 0.00004 0.00016 -0.00015 -0.00008 0.00023 -0.00022 -0.00008 0.00030 0.00141 0.00013 0.00065 -0.00014 0.00000 0.00012 0.00008 -0.00003 -0.00007 -0.00008 -0.00008 0.00005 0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00051 -0.00032 -0.00036 0.00027 -0.00080 -0.00008 0.00025 -0.00004 0.00005 -0.00002 0.00000 -0.00008 -0.00004 -0.00005 -0.00002 0.00037 -0.00068 0.00010 -0.00008 -0.00002 0.00010 -0.00021 0.00011 -0.00003 -0.00003 0.00006 -0.00020 0.00004 0.00016 -0.00016 -0.00008 0.00023 -0.00023 -0.00007 0.00030 0.00129 0.00013 0.00063 -0.00015 0.00000 0.00012 0.00008 -0.00003 -0.00007 -0.00008 -0.00008 0.00006 0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00002 3.42288 2.49053 2.69067 2.56520 2.27534 2.69686 2.68754 2.65115 2.06753 2.65977 2.06780 2.67746 2.06667 2.66642 2.06545 1.98536 2.05295 2.18649 1.99709 2.09961 2.08875 2.08041 2.11403 2.09911 2.06811 2.11597 2.07674 2.11100 2.09545 2.06699 2.11254 2.10366 2.07194 2.07607 2.13517 3.32677 3.14189 -3.14141 0.00036 -3.14107 -3.14131 0.00018 0.00011 -3.14158 3.14123 -0.00034 -0.00021 3.14141 0.00006 -3.14149 -3.14143 0.00021 0.00012 3.14156 -3.14150 -0.00006 -3.14155 -0.00015 0.00000 3.14140 3.14146 0.00006 0.00002 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000853 0.000117 0.001937 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.100662e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 3 5 11 11 6 7 8 12 9 13 10 14 10 15 1.8116 1.3181 1.424 1.3573 1.2045 1.4272 1.422 1.403 1.0941 1.4075 1.0942 1.4169 1.0937 1.411 1.093 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 2 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 8 9 9 113.7318 117.6645 125.2708 114.4294 120.2998 119.6709 119.2108 121.1183 120.2716 118.4958 121.2326 118.9999 120.9491 120.051 118.4387 121.0438 120.5176 118.7265 118.9544 122.3192 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 A21 3 11 4 13 -1 190.5359 -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 5 3 3 2 2 7 7 2 2 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 6 7 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 -180.0257 0.0291 -179.97 -179.9906 0.0057 0.0085 -179.9952 179.984 -0.0148 -0.0151 179.986 0.0037 -179.9925 -179.9926 0.0113 0.0093 179.9987 -179.992 -0.0025 -179.9965 -0.0097 -0.0003 179.9865 179.9899 0.0031 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.548 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 5.919203 0.000000 6.681187 1.254084 0.000000 9.196589 3.368419 2.549578 0.000000 4.489250 1.435440 2.311747 4.736110 0.000000 3.983522 2.529436 2.849873 5.397185 1.410280 0.000000 3.983868 2.387040 3.537334 5.726503 1.412112 2.451957 0.000000 2.691452 3.777498 4.237365 6.786632 2.424668 1.393848 2.820093 0.000000 2.691091 3.683372 4.726440 7.050967 2.425051 2.818766 1.394004 2.449536 0.000000 1.720005 4.199917 4.981965 7.483537 2.769245 2.405706 2.406520 1.399192 1.399101 0.000000 8.040669 2.262765 1.397891 1.158327 3.592161 4.247736 4.646223 5.634151 5.939871 6.329474 0.000000 4.853440 2.800579 2.613204 5.031482 2.175794 1.094262 3.442033 2.162218 3.912992 3.403116 3.943361 0.000000 4.856462 2.565079 3.817415 5.634745 2.175041 3.440140 1.094104 3.914115 2.165629 3.405651 4.667258 4.340960 0.000000 2.842270 4.684255 4.945417 7.460873 3.419939 2.163568 3.911649 1.091662 3.434689 2.168220 6.333249 2.499231 5.005712 0.000000 2.841012 4.550238 5.675353 7.882688 3.420684 3.910341 2.163493 3.434458 1.091686 2.167747 6.809540 5.004593 2.504228 4.329205 0.000000 5.0616166 0.3561224 0.3327135 -9.97547 -9.97490 -9.95145 -9.95138 -9.95087 -9.94930 -9.21902 -7.04429 -7.03123 -7.03005 -1.01622 -0.87064 -0.86501 -0.81607 -0.75232 -0.72956 -0.67105 -0.60526 -0.58013 -0.53150 -0.47897 -0.46222 -0.43356 -0.43338 -0.42487 -0.40317 -0.39233 -0.37859 -0.35427 -0.34362 -0.31760 -0.31157 -0.30978 -0.30027 -0.27545 -0.25163 -0.21266 -0.15217 -0.07939 -0.05415 -0.00845 -0.00339 0.03273 0.06116 0.07047 0.08314 0.11820 0.12215 0.13228 0.14505 0.18133 0.19950 0.21742 0.23726 0.25691 0.27234 0.27575 0.27898 0.29430 0.29527 0.30739 0.31201 0.31636 0.33575 0.35130 0.35346 0.37429 0.37895 0.38710 0.39759 0.40326 0.41650 0.45348 0.46027 0.46283 0.48139 0.51143 0.51252 0.56509 0.56919 0.58780 0.59446 0.61797 0.63015 0.63662 0.65126 0.66243 0.70851 0.72023 0.76912 0.82199 0.85529 0.89656 0.91898 0.94100 0.95284 0.99265 1.00873 1.08013 1.13335 1.18792 1.26186 1.28630 1.31364 1.42434 1.44609 5.84005 5.87426 5.87569 8.81877 22.22047 22.41619 22.47957 22.52832 22.58852 22.65679 22.74158 31.34403 31.47028 31.53967 217.73391 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 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0.16763 0.24319 0.17958 -0.07839 -0.07959 0.06969 -0.47973 -0.78477 -0.56359 -0.73987 -0.23727 -0.18282 -0.75854 -0.03294 0.00001 -0.01939 -0.00719 0.03919 0.02455 -0.00077 0.00894 -0.00823 -0.00046 0.00277 0.01528 0.00007 -0.00018 -0.00060 0.00719 0.00013 -0.00013 0.00076 -0.00014 0.00313 -0.00056 -0.00034 -0.00141 0.00165 0.00002 0.00184 0.00373 0.00001 0.00000 0.00069 0.00460 0.01079 -0.00760 -0.00402 0.00549 -0.01254 0.00187 -0.00169 0.01971 -0.01544 -0.00430 0.02478 0.08003 -0.00575 -0.11685 0.05019 0.00002 0.07107 -0.13663 0.00032 0.02370 0.00206 0.00006 -0.02752 0.00001 -0.00001 -0.00012 -0.00011 0.00000 -0.00006 -0.14684 -0.27694 -0.00007 0.18938 -0.00029 0.31172 0.71940 0.55744 0.14311 -0.07171 0.80669 -0.74144 0.20993 0.00003 -0.52517 0.00584 -0.06385 -1.25120 -1.28610 -0.01548 0.52739 -0.00362 0.20521 1.96570 1.73769 0.01613 0.00283 0.00179 -0.43819 0.76858 -0.10611 0.05954 -0.00170 0.80900 -0.05723 0.89570 0.48726 0.00290 -0.97097 0.00992 -1.69580 2.50856 -0.61663 0.00120 1.09411 -0.01759 -0.00028 0.02898 0.93974 1.19197 0.62966 -0.14623 -0.00111 -1.03104 -1.42584 0.75730 -0.56397 -1.71207 1.22432 1.98006 1.95249 2.08641 0.78433 0.68322 2.66619 -0.32406 -0.00004 0.02993 -0.08752 -0.27577 -0.09216 0.02185 -0.09345 0.13096 -0.01165 0.02203 -0.07591 -0.00773 0.01454 -0.04338 -0.05632 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22403 0.97449 1.00982 1.09117 0.92398 1.78314 1.80387 1.80174 0.22815 0.22666 0.22750 0.68243 0.94416 0.90936 0.50828 0.94022 0.94545 1.15991 0.82998 0.90784 0.82979 0.94722 1.14804 0.76105 0.05465 0.14837 0.24657 1.15979 0.83027 0.90068 0.77653 0.90122 1.12872 0.86652 0.01641 0.20790 0.26270 1.16041 0.82960 0.95330 0.73517 1.07138 0.86143 0.79249 0.16279 0.22489 0.20453 1.17438 0.81405 0.77121 0.33905 0.83323 0.93985 0.81948 0.00815 -0.08090 0.22618 1.17437 0.81407 0.75808 0.53336 0.93523 0.94763 0.73635 0.03620 0.11884 0.20864 1.17442 0.81402 0.76202 0.54529 0.93070 0.95040 0.72534 0.03550 0.15293 0.21122 1.17436 0.81407 0.75435 0.51514 0.92341 0.93590 0.77057 -0.01723 0.07948 0.22049 1.17435 0.81409 0.75397 0.50676 0.93336 0.92551 0.77497 0.02741 0.03940 0.22145 1.17442 0.81394 0.76235 0.60699 0.80577 0.97135 0.80939 -0.05834 0.02846 0.24578 1.17452 0.81417 0.79163 0.23819 0.92425 0.82115 0.82697 0.14319 0.20774 0.18692 0.50822 0.20789 0.50898 0.21847 0.51100 0.22365 0.51122 0.22224 5.0844 -0.0258 -0.0124 5.0845 -94.0063 -62.0841 -70.0652 -0.6653 0.2676 -0.4080 -18.6211 13.3011 5.3200 -0.6653 0.2676 -0.4080 40.2133 -10.1553 -6.3292 -15.9586 -6.5876 -3.1037 -37.0241 -2.3133 -1.7391 -1.0528 -4316.9340 -298.5860 -73.4789 35.2970 6.7386 23.8788 3.1103 -0.0550 7.4532 -621.0747 -597.3452 -75.9050 0.8843 0.7359 8.7310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.026971 0.000000 6.745480 1.318102 0.000000 9.288733 3.445283 2.551010 0.000000 4.607915 1.424035 2.296978 4.752573 0.000000 4.090914 2.532145 2.778924 5.316875 1.427160 0.000000 4.088994 2.392719 3.566774 5.832463 1.422050 2.471208 0.000000 2.785101 3.786682 4.178681 6.719691 2.446906 1.402953 2.839119 0.000000 2.783497 3.702963 4.747629 7.141897 2.453817 2.851654 1.407498 2.477173 0.000000 1.811584 4.215898 4.962999 7.495700 2.796343 2.429669 2.421497 1.416891 1.411038 0.000000 8.084913 2.289318 1.357307 1.204485 3.554757 4.134915 4.681439 5.535643 5.962606 6.291215 0.000000 4.964841 2.791123 2.493645 4.859125 2.181227 1.094061 3.455270 2.179852 3.945471 3.432926 3.759402 0.000000 4.968381 2.555081 3.864221 5.795751 2.168946 3.451189 1.094229 3.932876 2.185301 3.426728 4.743651 4.341064 0.000000 2.907031 4.699886 4.876685 7.352926 3.447090 2.177729 3.932515 1.093651 3.459535 2.180741 6.210013 2.530811 5.026421 0.000000 2.915004 4.574609 5.712750 8.014211 3.451209 3.944503 2.182284 3.463111 1.092996 2.179907 6.862415 5.038401 2.538521 4.353928 0.000000 4.7776563 0.3512938 0.3272329 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= 121 121 121 121 121 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2786 LenP2D= 9863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 120 120 121 122 122 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -892.527047167756 -892.429654826863 0.097392340892 -892.652526905363 -0.222872078499 -892.668819239609 -0.016292334246 -892.698713697561 -0.029894457952 -892.701325504193 -0.002611806632 -892.701587150968 -0.000261646776 -892.701629386710 -0.000042235742 -892.701636647227 -0.000007260516 -892.701637683163 -0.000001035937 -892.701712396230 -0.000074713067 -892.701712504307 -0.000000108077 -892.701712414161 0.000000090145 -892.701712550512 -0.000000136351 -892.701712563567 -0.000000013055 -892.701712564208 -0.000000000641 -892.701712564296 -0.000000000088 -892.701712564310 -0.000000000014 -892.701712564312 -0.000000000002 -892.701712564 19 8.899166762838e+02 -3.238023774207e+03 8.863005348068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00037367e+00 -1.01458700e-02 -4.88227954e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.043838115 0.003426600 -0.000303714 0.037769392 -0.056813672 0.002650789 -0.047270137 0.050263666 -0.002294987 -0.092009812 -0.003289472 0.000393393 -0.017671748 -0.001434735 0.000117076 -0.005801400 0.010771202 -0.000492257 -0.004348462 -0.006335774 0.000305215 -0.003562739 0.010139920 -0.000497347 0.002037278 -0.009833037 0.000491102 -0.020147184 -0.003617368 0.000243039 0.108436710 0.005546056 -0.000539946 -0.001689320 -0.000699052 0.000021497 -0.002198946 0.001468771 -0.000069060 0.001343611 0.000934077 -0.000055125 0.001274643 -0.000527183 0.000030326 0.108436710 0.026998651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.714918085177 -892.715012413173 -0.000094327996 -892.714974859894 0.000037553279 -892.715015842918 -0.000040983024 -892.715017667181 -0.000001824263 -892.715117308253 -0.000099641072 -892.715117234585 0.000000073668 -892.715117213613 0.000000020972 -892.715117453657 -0.000000240044 -892.715117512643 -0.000000058986 -892.715117515009 -0.000000002366 -892.715117515010 -0.000000000002 -892.715117515064 -0.000000000053 -892.715117515092 -0.000000000028 -892.715117515 14 8.893647770489e+02 -3.223508056635e+03 8.793864488797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 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 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 -100.736784 -14.096382 -14.095573 -14.034955 -10.009704 -9.980850 -9.980572 -9.958864 -9.958365 -9.957481 -9.956284 -9.215739 -7.041503 -7.028064 -7.027104 -0.993336 -0.857012 -0.846294 -0.807570 -0.759114 -0.729909 -0.676545 -0.606205 -0.579224 -0.529901 -0.477384 -0.459351 -0.435952 -0.427177 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57.406347 57.393234 57.396671 57.382021 80.091193 80.062182 80.043581 561.920265 8.893647770489D+02 PT336.400S 2018-04-26T01:36:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C C C H H H H 0.031715 -0.033410 -0.050748 0.004027 0.155316 -0.262779 -0.301827 -0.170521 -0.171270 -0.160104 -0.128729 0.283889 0.272546 0.265346 0.266549 0.00000 -9.98085 -9.98057 -9.95886 -9.95836 -9.95748 -9.95628 -9.21574 -7.04150 -7.02806 -7.02710 -0.99334 -0.85701 -0.84629 -0.80757 -0.75911 -0.72991 -0.67655 -0.60621 -0.57922 -0.52990 -0.47738 -0.45935 -0.43595 -0.42718 -0.42636 -0.40065 -0.38515 -0.37670 -0.35604 -0.33857 -0.32118 -0.30551 -0.30177 -0.29927 -0.27755 -0.25260 -0.22552 -0.16626 -0.08480 -0.06209 -0.04259 -0.02289 0.02222 0.06133 0.06725 0.07980 0.11604 0.11960 0.12697 0.14059 0.17533 0.19346 0.21454 0.23587 0.24497 0.26391 0.27109 0.27241 0.29439 0.29659 0.30721 0.31150 0.31333 0.32678 0.35037 0.35091 0.36647 0.37640 0.37646 0.38860 0.39528 0.41605 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1.61926 1.10223 2.26281 -1.65178 2.12309 1.26366 0.46534 2.59065 0.35746 -0.00002 -0.07889 0.05696 -0.26823 -0.09171 0.02072 -0.08771 0.13111 -0.00863 0.00827 -0.07822 -0.00524 0.01816 -0.03747 -0.05466 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22400 0.97480 1.01012 1.09272 0.92700 1.78192 1.80347 1.80189 0.22875 0.22700 0.22776 0.66031 0.93540 0.90797 0.54905 0.95367 0.96071 1.16010 0.82983 0.91914 0.86223 0.94212 1.09501 0.76054 0.07413 0.15321 0.25563 1.15984 0.83024 0.90526 0.75492 0.92357 1.08952 0.86866 0.03263 0.20165 0.28022 1.16051 0.82956 0.95933 0.77198 1.03860 0.86280 0.77667 0.17411 0.24453 0.21692 1.17439 0.81406 0.77246 0.34913 0.84206 0.93363 0.80902 -0.00901 -0.07162 0.22647 1.17440 0.81408 0.75917 0.54270 0.93221 0.94126 0.73152 0.02509 0.11447 0.20857 1.17444 0.81403 0.76224 0.55378 0.92244 0.94959 0.72296 0.03708 0.15016 0.21445 1.17439 0.81408 0.75536 0.53000 0.91551 0.93532 0.76395 -0.02576 0.08473 0.22396 1.17438 0.81412 0.75518 0.52000 0.92777 0.92194 0.76992 0.03548 0.03447 0.22391 1.17455 0.81395 0.75897 0.64592 0.76520 0.95694 0.79579 -0.03989 -0.00081 0.24518 1.17453 0.81424 0.79756 0.23566 0.92149 0.81452 0.81638 0.12513 0.21206 0.19239 0.50684 0.20298 0.50866 0.21930 0.50929 0.22437 0.50948 0.22156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C C C H H H H -0.010392 -0.051937 -0.046517 -0.035005 0.159406 -0.243437 -0.301174 -0.171542 -0.177162 -0.115805 -0.103961 0.290181 0.272041 0.266338 0.268965 0.00000 1.96335182e+00 -1.08944696e-01 3.76789201e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9903 -0.2769 0.0010 4.9980 -95.6776 -62.1643 -70.5514 -0.0583 0.2366 -0.4279 -19.5465 13.9668 5.5797 -0.0583 0.2366 -0.4279 34.2269 -13.8531 -6.1774 -15.4846 -15.5129 -2.6829 -37.9207 -3.4333 -1.6589 -1.0969 -4396.0853 -312.8620 -74.4566 77.8193 4.5201 30.1830 3.2937 -0.4085 7.7297 -637.9981 -610.6244 -78.7810 0.7321 0.7709 11.5748 0 -892.7151175 7.01E-9 1.942E-4 -14.5323424,10.3839805,4.1483619,-0.0433785,0.175883,-0.318164 C01 [X(C7H4Cl1N3)] 1.9633518 -0.1089447 0.0003768 @ -0.000112890 -0.000009468 -0.000002020 0.000002906 0.000131077 -0.000017593 0.000198977 0.000002920 -0.000012221 0.000854523 -0.000001826 -0.000004609 -0.000234776 0.000091690 0.000013487 0.000076645 -0.000044640 -0.000000159 0.000073838 -0.000086879 0.000002953 0.000060456 0.000044403 -0.000003934 0.000068933 -0.000005792 0.000000383 -0.000030681 -0.000015965 -0.000000367 -0.000888964 -0.000084642 0.000026480 -0.000026213 0.000001482 -0.000001533 -0.000012606 0.000000764 0.000000885 -0.000006854 -0.000005502 -0.000003220 -0.000023295 -0.000017621 0.000001467 161.548 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000275392 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.548 0 1 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32340.inp" -scrdir="/scratch/" chk=000275392-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 000275392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000889 0.000195 0.002402 0.000821 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -7.233373e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.0417320265 126 292 126 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 6.026972 0.000000 6.745480 1.318102 0.000000 9.288733 3.445282 2.551009 0.000000 4.607915 1.424035 2.296978 4.752572 0.000000 4.090913 2.532146 2.778925 5.316875 1.427160 0.000000 4.088994 2.392720 3.566774 5.832463 1.422050 2.471208 0.000000 2.785101 3.786682 4.178681 6.719690 2.446906 1.402953 2.839119 0.000000 2.783497 3.702963 4.747630 7.141897 2.453818 2.851654 1.407499 2.477173 0.000000 1.811583 4.215898 4.963000 7.495699 2.796343 2.429669 2.421497 1.416892 1.411038 0.000000 8.084912 2.289318 1.357306 1.204485 3.554756 4.134915 4.681438 5.535642 5.962606 6.291214 0.000000 4.964842 2.791123 2.493644 4.859125 2.181227 1.094061 3.455270 2.179853 3.945471 3.432927 3.759401 0.000000 4.968381 2.555082 3.864222 5.795750 2.168947 3.451189 1.094230 3.932876 2.185302 3.426728 4.743651 4.341064 0.000000 2.907030 4.699887 4.876685 7.352926 3.447090 2.177728 3.932515 1.093651 3.459535 2.180740 6.210013 2.530811 5.026420 0.000000 2.915004 4.574609 5.712750 8.014210 3.451208 3.944503 2.182284 3.463110 1.092996 2.179907 6.862414 5.038401 2.538521 4.353927 0.000000 C7H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.548 AuxInfo=1/0/N:8,9,6,7,11,10,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.1,10.2,11.2/rA:15ClN2N2N1C3C3C3C3C3C3C2HHHH/rB:;s2;;s2;s5;s5;s6;s7;s1s8s9;s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 4.7776568 0.3512938 0.3272329 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= 3081 NPrTT= 15818 LenC2= 2786 LenP2D= 9863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 120 120 121 122 122 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -892.549142459975 -892.421533526295 0.127608933680 -892.657386852111 -0.235853325815 -892.665482119927 -0.008095267816 -892.711267623020 -0.045785503093 -892.714445539104 -0.003177916084 -892.714870230198 -0.000424691094 -892.715004030769 -0.000133800571 -892.715018318062 -0.000014287293 -892.715020081998 -0.000001763937 -892.715108696168 -0.000088614170 -892.715108673216 0.000000022952 -892.715108589588 0.000000083628 -892.715108822125 -0.000000232537 -892.715108879314 -0.000000057189 -892.715108882292 -0.000000002978 -892.715108882441 -0.000000000149 -892.715108882469 -0.000000000028 -892.715108882472 -0.000000000003 -892.715108882 19 8.893647651715e+02 -3.223507960000e+03 8.793863539199e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 402653184 MDV= 370573260 LenX= 370573260 LenY= 370556943 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040860. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.35D-15 2.08D-09 XBig12= 1.47D+03 3.52D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.35D-15 2.08D-09 XBig12= 5.33D+02 6.74D+00. 45 vectors produced by pass 2 Test12= 7.35D-15 2.08D-09 XBig12= 6.82D+00 4.56D-01. 45 vectors produced by pass 3 Test12= 7.35D-15 2.08D-09 XBig12= 1.43D-02 2.25D-02. 44 vectors produced by pass 4 Test12= 7.35D-15 2.08D-09 XBig12= 4.03D-06 4.07D-04. 12 vectors produced by pass 5 Test12= 7.35D-15 2.08D-09 XBig12= 5.49D-10 2.89D-06. 2 vectors produced by pass 6 Test12= 7.35D-15 2.08D-09 XBig12= 6.41D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.704 -6.057 86.222 -0.007 -0.002 38.962 666.496 -37.984 183.642 -0.031 0.000 56.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.100S 2018-04-26T01:37:53.000+02:00 -100.73679 -14.09638 -14.09558 -14.03496 -10.00970 -9.98085 -9.98057 -9.95886 -9.95836 -9.95748 -9.95628 -9.21574 -7.04151 -7.02807 -7.02711 -0.99334 -0.85701 -0.84629 -0.80757 -0.75911 -0.72991 -0.67655 -0.60621 -0.57922 -0.52990 -0.47738 -0.45935 -0.43595 -0.42718 -0.42636 -0.40065 -0.38515 -0.37670 -0.35604 -0.33857 -0.32118 -0.30552 -0.30177 -0.29927 -0.27756 -0.25261 -0.22552 -0.16626 -0.08480 -0.06209 -0.04259 -0.02290 0.02222 0.06133 0.06725 0.07980 0.11604 0.11960 0.12697 0.14059 0.17532 0.19345 0.21455 0.23585 0.24496 0.26391 0.27109 0.27241 0.29439 0.29659 0.30722 0.31150 0.31333 0.32678 0.35037 0.35091 0.36648 0.37639 0.37648 0.38861 0.39528 0.41605 0.44437 0.45079 0.45938 0.48040 0.50351 0.51012 0.56222 0.56623 0.57360 0.58481 0.60242 0.62224 0.62883 0.64753 0.66130 0.71067 0.71474 0.76173 0.79345 0.84586 0.88367 0.91135 0.92240 0.93561 0.98566 1.00545 1.07303 1.13408 1.18726 1.25606 1.29119 1.30295 1.41177 1.43202 5.84157 5.87431 5.87618 8.77344 22.21716 22.39699 22.47095 22.52153 22.57595 22.64282 22.72054 31.36673 31.45488 31.49887 217.67549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C C C H H H H -0.010414 -0.051920 -0.046519 -0.034996 0.159377 -0.243390 -0.301187 -0.171554 -0.177177 -0.115763 -0.103973 0.290169 0.272045 0.266336 0.268965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N C C C C C C C -0.010414 -0.051920 -0.046519 -0.034996 0.159377 0.046780 -0.029141 0.094782 0.091787 -0.115763 -0.103973 0.00000 -1.96524043e+00 6.42610678e-02 6.36965037e-04 2.65703767e+02 -6.05679404e+00 8.62218745e+01 -7.11653404e-03 -2.10270490e-03 3.89615667e+01 -6.1438 -5.9821 -0.0034 -0.0029 -0.0024 6.5455 57.4149 92.1962 141.6726 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 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 57.4133 92.1911 141.6718 163.7795 221.9188 272.9548 328.8409 343.5480 412.6235 465.6083 480.5657 557.8114 560.0654 618.6059 683.3023 721.7828 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