Gaussian 09 GINC-KIMIK2032 CBGUSER 000234627 EM64L-G09RevD.01 18-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 181.53939999999994 0 1 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12304.inp" -scrdir="/scratch/" chk=000234627.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 000234627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 12 11 12 6 8 14 8 10 10 11 12 15 10 16 17 9 11 13 18 1.7229 1.2122 1.4068 1.4338 1.0439 1.37 1.3862 1.3961 1.3508 1.4121 1.0223 1.3756 1.0095 1.009 1.4135 1.3994 1.0824 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 10 3 3 12 10 10 16 3 3 4 8 8 11 4 4 5 1 1 5 2 2 6 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 14 14 10 11 12 15 15 16 17 17 4 9 9 11 13 13 5 7 7 5 9 9 6 18 18 116.3841 111.3682 113.0001 116.5278 115.5497 123.0 112.934 123.9045 119.7213 119.8026 118.4249 113.9736 123.3636 122.3668 116.3261 122.3259 121.3477 124.7093 117.8891 117.3942 116.6166 118.9213 124.4618 120.9421 125.9424 113.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 6 6 14 14 10 10 8 8 11 11 10 10 3 3 15 15 16 16 17 17 3 3 4 4 8 8 13 13 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 12 15 12 15 4 9 4 9 3 9 5 7 4 7 1 9 2 18 2 18 4 5 4 5 11 13 11 13 1 5 1 5 85.5991 -89.9429 -45.8877 138.5703 -155.0945 31.0298 -24.3704 161.7539 -171.4217 2.5228 -2.9385 176.045 1.732 -177.2561 -179.8633 -0.0543 1.4473 179.4133 176.4994 -5.5346 171.9599 -8.9813 8.4971 -172.444 172.3201 -7.4861 -1.0525 179.1414 179.5498 -0.2551 -0.642 179.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3571 LenP2D= 12312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00887 0.01256 0.01294 0.01534 0.01851 0.01932 0.01981 0.02011 0.02034 0.02132 0.02180 0.03199 0.04911 0.07884 0.15314 0.15502 0.15899 0.15979 0.16018 0.16831 0.21218 0.21951 0.22715 0.23484 0.24623 0.24982 0.25052 0.25130 0.26308 0.27515 0.33578 0.35822 0.38821 0.40674 0.41106 0.42255 0.43944 0.44131 0.45331 0.45525 0.46099 0.47008 0.48925 0.49642 0.50716 0.53741 0.91199 RFO step: Lambda=-9.25363349D-07. 1 2 3 0.00222257 0.00000400 0.00000000 0.00001947 0.00001925 0.00001925 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.45233 2.36549 2.63500 2.63886 1.93527 2.57797 2.58381 2.61028 2.53032 2.64393 1.93647 2.59120 1.92087 1.92045 2.69206 2.65631 2.05690 2.10734 2.12772 2.06028 2.03160 2.02984 2.00922 2.13858 2.04615 2.09321 2.07693 2.08405 2.12195 1.99235 2.14406 2.14622 1.99539 2.14491 2.14273 2.19380 2.05497 2.03442 2.03485 2.05647 2.19187 2.18378 2.17323 1.92613 1.60895 -1.64270 -1.14349 1.88804 -2.99419 0.18222 -0.23574 2.94066 -3.10464 0.00209 0.00585 -3.13482 -0.00914 3.13155 -3.13565 0.00477 -0.02587 3.10525 -3.05453 0.07659 3.12822 -0.01254 0.01034 -3.13043 3.09803 -0.06220 -0.00570 3.11725 -3.14073 0.00205 0.01948 -3.12093 0.00007 0.00054 0.00000 0.00011 0.00003 0.00001 0.00014 -0.00005 -0.00006 -0.00030 -0.00001 0.00005 -0.00004 -0.00007 0.00005 -0.00006 -0.00004 -0.00004 -0.00001 -0.00004 0.00004 0.00003 0.00004 0.00014 -0.00009 -0.00004 -0.00004 -0.00003 0.00007 0.00009 -0.00004 -0.00005 0.00001 0.00003 -0.00004 -0.00007 0.00001 0.00006 -0.00002 -0.00001 0.00004 -0.00006 -0.00010 0.00017 -0.00006 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00006 -0.00002 0.00001 -0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00014 0.00041 0.00025 0.00020 0.00000 -0.00017 -0.00007 -0.00021 0.00013 -0.00033 -0.00009 0.00005 0.00003 0.00004 -0.00007 0.00011 0.00006 0.00013 -0.00027 -0.00076 -0.00051 -0.00009 0.00006 -0.00006 -0.00010 0.00033 -0.00010 -0.00003 0.00011 -0.00011 -0.00002 0.00010 0.00002 0.00013 -0.00015 0.00011 -0.00011 0.00000 -0.00005 0.00024 -0.00019 0.00013 -0.00010 -0.00004 -0.00184 -0.00018 0.00189 0.00355 0.00145 0.00193 -0.00230 -0.00182 0.00035 -0.00014 -0.00004 -0.00074 0.00014 0.00083 0.00011 -0.00006 0.00072 0.00019 -0.00095 -0.00147 -0.00057 -0.00120 0.00107 0.00044 -0.00033 -0.00034 0.00020 0.00019 -0.00027 -0.00010 -0.00027 -0.00009 0.00005 0.00029 -0.00009 0.00015 0.00002 0.00014 0.00031 -0.00007 -0.00004 -0.00043 0.00001 0.00010 -0.00006 -0.00012 0.00011 -0.00013 -0.00009 -0.00009 0.00031 0.00010 0.00028 0.00022 0.00009 0.00079 -0.00007 -0.00035 -0.00016 -0.00018 0.00031 0.00039 -0.00018 -0.00024 0.00007 0.00016 -0.00023 -0.00024 0.00009 0.00015 -0.00005 -0.00005 0.00010 -0.00027 -0.00055 0.00081 -0.00459 -0.00064 -0.00669 -0.00275 -0.00134 -0.00069 0.00069 0.00134 0.00024 -0.00040 0.00042 0.00002 -0.00037 0.00002 -0.00026 0.00032 0.00189 0.00087 -0.00218 -0.00320 -0.00021 -0.00057 0.00081 0.00045 -0.00034 -0.00014 0.00035 0.00055 0.00027 -0.00031 0.00007 -0.00051 -0.00009 0.00070 0.00016 0.00035 0.00003 -0.00002 0.00024 -0.00028 0.00009 -0.00076 -0.00008 0.00015 -0.00003 -0.00008 0.00004 -0.00002 -0.00003 0.00004 0.00014 -0.00056 -0.00013 0.00012 0.00014 0.00073 -0.00018 -0.00003 -0.00026 -0.00022 0.00042 0.00029 -0.00019 -0.00013 0.00009 0.00028 -0.00037 -0.00014 -0.00001 0.00015 -0.00010 0.00019 -0.00009 -0.00014 -0.00065 0.00077 -0.00644 -0.00084 -0.00479 0.00081 0.00011 0.00124 -0.00161 -0.00048 0.00059 -0.00054 0.00037 -0.00072 -0.00023 0.00085 -0.00015 0.00025 0.00261 0.00106 -0.00313 -0.00468 -0.00078 -0.00177 0.00188 0.00089 -0.00067 -0.00048 0.00055 0.00074 0.00000 -0.00041 -0.00019 -0.00061 3.45224 2.36619 2.63516 2.63921 1.93530 2.57794 2.58406 2.61000 2.53041 2.64317 1.93639 2.59135 1.92084 1.92037 2.69210 2.65629 2.05688 2.10738 2.12786 2.05972 2.03147 2.02996 2.00936 2.13931 2.04598 2.09318 2.07667 2.08384 2.12236 1.99264 2.14387 2.14609 1.99548 2.14520 2.14236 2.19367 2.05495 2.03457 2.03475 2.05666 2.19178 2.18364 2.17259 1.92689 1.60251 -1.64354 -1.14828 1.88885 -2.99408 0.18346 -0.23735 2.94018 -3.10405 0.00155 0.00623 -3.13554 -0.00937 3.13240 -3.13580 0.00503 -0.02326 3.10632 -3.05766 0.07191 3.12744 -0.01431 0.01222 -3.12953 3.09736 -0.06268 -0.00515 3.11799 -3.14073 0.00164 0.01928 -3.12154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000087 0.008610 0.002223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192921e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 12 11 12 6 8 14 8 10 10 11 12 15 10 16 17 9 11 13 18 1.8269 1.2518 1.3944 1.3964 1.0241 1.3642 1.3673 1.3813 1.339 1.3991 1.0247 1.3712 1.0165 1.0163 1.4246 1.4057 1.0885 1.1152 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 8 10 3 3 12 10 10 16 3 3 4 8 8 11 4 4 5 1 1 5 2 2 6 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 14 14 10 11 12 15 15 16 17 17 4 9 9 11 13 13 5 7 7 5 9 9 6 18 18 121.9093 118.0452 116.4023 116.301 115.1197 122.5315 117.236 119.9322 118.9995 119.4075 121.5785 114.1535 122.8455 122.9693 114.3274 122.8944 122.7692 125.6955 117.7409 116.5636 116.5882 117.8268 125.585 125.1212 124.517 110.3589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 8 8 14 14 6 6 14 14 10 10 8 8 11 11 10 10 3 3 15 15 16 16 17 17 3 3 4 4 8 8 13 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 12 15 12 15 4 9 4 9 3 9 5 7 4 7 1 9 2 18 2 18 4 5 4 5 11 13 11 13 1 5 1 92.1861 -94.1197 -65.5174 108.1769 -171.5542 10.4402 -13.5071 168.4873 -177.8829 0.1199 0.3354 -179.6121 -0.5237 179.4244 -179.6594 0.2735 -1.4821 177.918 -175.0119 4.3882 179.2338 -0.7186 0.5922 -179.3602 177.504 -3.5639 -0.3268 178.6053 -179.9506 0.1173 1.1159 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53939999999994 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.370644 0.000000 5.198164 2.805253 0.000000 4.492066 4.108471 2.351446 0.000000 2.622644 5.706346 4.220091 2.464652 0.000000 5.455966 2.285581 1.406783 3.585939 5.084879 0.000000 4.989336 6.203764 4.708951 2.365967 2.368244 5.935694 0.000000 3.984547 3.411623 1.433848 1.370043 2.794811 2.414065 3.596166 0.000000 2.694168 4.055135 2.506635 2.438960 2.433545 2.911556 4.121577 1.413523 0.000000 3.906875 5.208917 3.616937 1.386206 1.396076 4.741095 1.375611 2.344150 2.746794 0.000000 1.722886 5.169926 3.735207 2.769347 1.350788 4.294783 3.573634 2.389724 1.399383 2.323860 0.000000 6.058522 1.212194 2.477324 4.297080 5.755432 1.412146 6.560279 3.276045 3.707859 5.415767 4.990510 0.000000 2.855978 4.064886 2.798552 3.423741 3.404333 2.683430 5.203645 2.192237 1.082396 3.829073 2.169291 3.446798 0.000000 6.030220 2.663937 1.043925 2.459959 4.711977 2.034452 4.712134 2.077358 3.366261 3.840887 4.463723 2.698024 3.774004 0.000000 5.434567 3.217383 2.035937 4.186939 5.419698 1.022330 6.488373 2.915300 3.090874 5.241170 4.478894 2.156365 2.591541 2.824994 0.000000 5.042264 7.015837 5.618345 3.281785 2.549688 6.789039 1.009509 4.409054 4.704236 2.070844 3.886326 7.381153 5.768367 5.681146 7.308814 0.000000 5.901827 6.187091 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74383 1.22402 0.97460 1.00957 1.09422 0.90868 1.80113 1.78601 1.80151 0.22693 0.22796 0.22747 0.90886 0.71787 0.90710 0.89543 0.57433 0.94151 1.13247 0.85924 0.97657 0.83235 1.18722 1.08840 1.12688 0.39950 0.29141 0.30277 1.15935 0.83091 0.83914 0.79297 0.88193 0.93467 1.21606 0.08761 0.12410 0.45054 1.15967 0.83045 0.87742 0.74110 0.92136 1.10172 0.92544 -0.00237 0.27754 0.29056 1.15970 0.83040 0.88151 0.72970 1.11540 0.89503 0.93173 0.28093 -0.10373 0.30299 1.15922 0.83122 0.83349 0.67763 1.02276 1.02143 1.03850 0.27963 0.25791 0.22186 1.15906 0.83135 0.82513 0.72298 1.00509 0.97541 1.17788 0.20218 0.17390 0.49855 1.17449 0.81413 0.78469 0.26632 0.83847 0.91845 0.76846 -0.08470 0.07977 0.15528 1.17421 0.81424 0.74379 0.44194 0.89590 0.91754 0.86385 0.02996 0.13558 0.25200 1.17448 0.81438 0.78449 0.25431 0.85942 0.86288 0.78799 0.17849 0.11693 0.19263 1.17439 0.81410 0.76942 0.51274 0.91953 0.83475 0.81553 0.16847 -0.07278 0.22781 1.17455 0.81432 0.80447 0.33934 0.85272 0.86699 0.80314 0.15048 0.14480 0.08723 0.51198 0.23237 0.47958 0.19384 0.49290 0.18536 0.49164 0.17372 0.49232 0.17499 0.51283 0.29922 -1.3474 0.1878 -2.0741 2.4805 -69.7906 -67.8852 -80.3876 17.8931 10.3140 3.0256 2.8972 4.8026 -7.6998 17.8931 10.3140 3.0256 -55.7890 84.5804 -4.3593 -6.2340 29.2735 -17.8728 -8.7233 12.8547 1.1884 11.1632 -2048.4500 -1000.8298 -236.3455 318.9470 65.2235 185.9760 33.0150 -20.7962 22.4573 -454.4130 -433.9356 -222.5328 24.2049 19.2518 54.0929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.343389 0.000000 5.253239 2.873254 0.000000 4.576233 4.454676 2.317331 0.000000 2.705576 5.863724 4.172862 2.445700 0.000000 5.538863 2.353625 1.394383 3.620833 5.100501 0.000000 5.044098 6.535131 4.661203 2.344156 2.341405 5.948390 0.000000 4.072537 3.580664 1.396422 1.364201 2.779564 2.439822 3.570574 0.000000 2.776853 4.025884 2.477361 2.450637 2.441160 2.914205 4.116533 1.424576 0.000000 3.980412 5.483785 3.564589 1.367295 1.381300 4.753545 1.371202 2.320235 2.745442 0.000000 1.826896 5.195112 3.693598 2.749411 1.338987 4.307292 3.537809 2.378051 1.405660 2.295904 0.000000 6.083835 1.251766 2.449497 4.466924 5.841744 1.399106 6.719427 3.350498 3.674647 5.548720 5.007828 0.000000 2.932561 3.852956 2.785932 3.441477 3.422166 2.669676 5.204702 2.213235 1.088466 3.833721 2.194743 3.290763 0.000000 6.108890 3.034200 1.024103 2.445116 4.683001 2.082278 4.673064 2.066546 3.363503 3.806047 4.441960 2.869232 3.780562 0.000000 5.760277 3.250918 2.074188 4.228725 5.562475 1.024737 6.522943 3.026249 3.304099 5.307630 4.684519 2.106741 2.887879 2.767537 0.000000 5.059393 7.356544 5.568345 3.264739 2.505798 6.804943 1.016479 4.381258 4.686936 2.065153 3.832991 7.554136 5.756364 5.651765 7.356086 0.000000 5.969561 6.616702 4.734692 2.527625 3.269149 6.094906 1.016257 3.881283 4.706835 2.069163 4.358573 6.856641 5.781728 4.527025 6.697783 1.774234 0.000000 6.582775 2.095826 3.371584 5.476728 6.698006 2.070428 7.742285 4.274399 4.385451 6.523560 5.732137 1.115157 3.764602 3.842214 2.304953 8.554781 7.916506 0.000000 1.0433167 0.5103046 0.3728414 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19970 LenC2= 3558 LenP2D= 12271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1002.15246420066 -1002.00300585017 0.149458350483 -1002.31970375891 -0.316697908742 -1002.34080120254 -0.021097443624 -1002.39339828672 -0.052597084182 -1002.39554871023 -0.002150423514 -1002.39591405230 -0.000365342063 -1002.39595974966 -0.000045697361 -1002.39596556621 -0.000005816555 -1002.39595122119 0.000014345029 -1002.39595068419 0.000000536998 -1002.39595137956 -0.000000695375 -1002.39595148027 -0.000000100703 -1002.39595150383 -0.000000023561 -1002.39595150585 -0.000000002021 -1002.39595150596 -0.000000000112 -1002.39595150597 -0.000000000011 -1002.39595150597 0.000000000001 -1002.39595151 18 9.989925937226e+02 -3.863402768650e+03 1.110589702357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30098067e-01 7.38848474e-02 -8.16020679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.015056983 -0.038899302 0.005513157 0.002623546 0.043429784 0.051854499 0.005230532 0.008352562 0.021804639 0.009370413 -0.002582608 -0.000599458 -0.001845373 0.013347381 -0.002214225 -0.007122044 -0.016126451 -0.008383067 -0.005303454 -0.006286646 0.003344050 0.002614738 0.018728132 -0.005043737 -0.008558222 -0.001178875 -0.002820346 -0.010351965 -0.011233055 -0.003003836 -0.005147359 0.040434215 -0.000649083 0.009834958 -0.029034316 -0.051339775 -0.003244511 -0.004164399 -0.000812850 0.007674663 -0.008516122 -0.004707535 -0.007926163 -0.000776978 0.001653663 0.006748621 -0.005090008 0.000943469 -0.005817819 0.005899148 -0.002953666 -0.003837546 -0.006302460 -0.002585897 0.051854499 0.016141944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.40882955730 -1002.40894007606 -0.000110518765 -1002.40893887605 0.000001200016 -1002.40894108003 -0.000002203988 -1002.40888959622 0.000051483815 -1002.40888926182 0.000000334398 -1002.40888977367 -0.000000511852 -1002.40888987898 -0.000000105307 -1002.40888991983 -0.000000040852 -1002.40888992059 -0.000000000757 -1002.40888992068 -0.000000000093 -1002.40888992068 -0.000000000001 -1002.40888992068 0.000000000003 -1002.40888992 13 9.987784488576e+02 -3.851202721740e+03 1.104656472470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701791 -18.766337 -14.087779 -14.074429 -14.026904 -14.008969 -14.007650 -10.023384 -10.021798 -10.006470 -10.005129 -9.923424 -9.180830 -7.006563 -6.993220 -6.992248 -0.989334 -0.949289 -0.931413 -0.848169 -0.847670 -0.782919 -0.763874 -0.705993 -0.628877 -0.600893 -0.582436 -0.539668 -0.536581 -0.492409 -0.476109 -0.458161 -0.446410 -0.429282 -0.411933 -0.382371 -0.376886 -0.371764 -0.338949 -0.327741 -0.273066 -0.268608 -0.262449 -0.255488 -0.236597 -0.227281 -0.220699 -0.207428 -0.064432 -0.054843 -0.043940 -0.016067 0.031123 0.061583 0.062107 0.076122 0.087794 0.109041 0.116976 0.130432 0.164000 0.172591 0.194788 0.200354 0.220151 0.240280 0.244012 0.252264 0.267556 0.283633 0.304858 0.310293 0.321202 0.329332 0.339640 0.357770 0.378072 0.384731 0.393282 0.400028 0.412235 0.436041 0.443907 0.461469 0.479488 0.503454 0.518364 0.526273 0.550321 0.554149 0.558278 0.577763 0.612798 0.629924 0.642919 0.650075 0.687282 0.690907 0.696135 0.716332 0.732002 0.740947 0.778293 0.789997 0.801369 0.816753 0.843701 0.859246 0.869038 0.913378 0.925433 0.964659 0.978519 1.022361 1.062501 1.101702 1.160618 1.240729 1.268448 1.346447 1.363758 1.443267 1.500038 1.608721 5.877003 5.900426 5.910652 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2.145670 2.116923 2.651196 2.290832 3.004423 2.650660 2.621287 2.785522 2.824286 2.829024 2.710436 2.739504 2.729128 2.560471 2.718264 2.879115 3.095698 2.872583 2.613038 2.755286 2.762840 3.509771 2.727068 3.463175 3.008401 3.485251 3.851961 3.939929 4.171978 4.934048 16.518856 16.519031 16.578570 34.864433 57.405085 57.397745 57.399985 57.399931 57.390356 80.084388 80.070938 80.059775 80.072625 80.071175 105.849414 561.931331 9.987784488576D+02 PT837.900S 2017-12-18T11:47:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N N C C C C C H H H H H H 0.028961 -0.196802 -0.317294 -0.122894 -0.023667 -0.343645 -0.571533 0.284642 -0.269026 -0.026001 -0.163960 -0.038034 0.255645 0.326585 0.321744 0.334643 0.332691 0.187944 0.00000 -14.00897 -14.00765 -10.02338 -10.02180 -10.00647 -10.00513 -9.92342 -9.18083 -7.00656 -6.99322 -6.99225 -0.98933 -0.94929 -0.93141 -0.84817 -0.84767 -0.78292 -0.76387 -0.70599 -0.62888 -0.60089 -0.58244 -0.53967 -0.53658 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-0.17934 -0.17861 0.17891 -0.80474 0.48115 -0.62083 -0.37479 -0.14663 0.01498 0.50901 0.25750 0.04736 -0.18773 -0.58801 0.66065 1.35197 0.13183 0.38141 0.87451 -0.33980 -0.72228 0.17710 1.14334 -0.88466 0.40356 0.17200 -0.34736 0.09404 -0.86116 -0.00153 0.00217 0.16946 0.73855 -0.32522 0.26897 -0.10025 0.41480 0.07160 0.74524 -0.16296 -0.21336 0.45098 -0.01348 0.15193 -0.63667 -0.42755 -0.31748 0.06958 -0.08158 0.26803 0.90161 -0.96890 -0.12434 0.14902 0.49655 -0.49522 1.38185 0.64152 -0.50507 0.74489 -0.99585 2.71510 -0.11671 -0.07952 -0.25049 0.24871 0.08475 -0.08130 -0.04953 0.20828 -1.36114 -0.00651 -0.00478 0.00097 -0.05529 -0.07134 -0.12117 -0.00649 -0.02463 -0.00590 0.00308 -0.00683 0.01381 0.00294 -0.01695 -0.09973 -0.01131 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74385 1.22400 0.97484 1.01001 1.09287 0.91603 1.80091 1.78496 1.80142 0.22739 0.22867 0.22788 0.90078 0.69659 0.90128 0.92230 0.61896 0.96225 1.13256 0.85916 0.98128 0.84826 1.20219 1.09704 1.06682 0.41653 0.35020 0.25652 1.15909 0.83121 0.81907 0.73622 0.90628 0.94484 1.25245 0.10616 0.14010 0.45073 1.15962 0.83049 0.87485 0.72562 0.92505 1.10218 0.94215 -0.02130 0.27967 0.30281 1.15965 0.83044 0.87972 0.71901 1.12187 0.90154 0.93831 0.27225 -0.11314 0.30297 1.15920 0.83125 0.83184 0.67123 1.00821 1.06409 1.01571 0.24374 0.30525 0.19016 1.15906 0.83137 0.82290 0.72446 0.99691 0.97540 1.18531 0.20336 0.18084 0.50601 1.17446 0.81418 0.78541 0.23237 0.83879 0.92298 0.77522 -0.08198 0.07206 0.17437 1.17422 0.81427 0.74313 0.45929 0.89696 0.90901 0.86217 0.01093 0.13651 0.25296 1.17444 0.81437 0.78513 0.23386 0.86997 0.86756 0.79302 0.16846 0.11924 0.18961 1.17449 0.81411 0.76306 0.55578 0.90960 0.80774 0.79942 0.15793 -0.06157 0.22294 1.17460 0.81435 0.80343 0.34139 0.84315 0.83003 0.82310 0.15360 0.15740 0.07654 0.50717 0.22809 0.48399 0.17871 0.49049 0.18075 0.48690 0.17352 0.48804 0.17746 0.50879 0.32030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N N C C C C C H H H H H H -0.034995 -0.210558 -0.346151 -0.121131 -0.012620 -0.320688 -0.585625 0.292151 -0.259451 -0.015645 -0.143497 -0.017586 0.264738 0.337303 0.328763 0.339573 0.334505 0.170914 0.00000 -6.58226506e-01 6.27419678e-01 -1.48053840e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6730 1.5947 -3.7632 4.4163 -69.8556 -69.4612 -80.0712 16.5344 12.9780 2.2904 3.2737 3.6681 -6.9419 16.5344 12.9780 2.2904 -47.0983 95.3869 -22.9414 -10.9211 41.7625 -41.5922 -11.5222 16.7278 -5.2324 4.4655 -2126.4414 -1032.8329 -226.9678 292.9401 113.7983 165.5394 50.9360 0.5187 54.2929 -467.6156 -454.5203 -230.3809 36.6306 3.8560 35.4304 0 -1002.4088899 4.147E-9 1.835E-4 2.4339475,2.727162,-5.1611094,12.2929407,9.6488125,1.7028711 C01 [X(C5H6Cl1N5O1)] -0.6582265 0.6274197 -1.4805384 @ 0.000027297 -0.000070222 -0.000000016 0.000001258 0.000278739 0.000471407 0.000020789 -0.000090835 -0.000174597 -0.000071573 -0.000051063 -0.000065939 -0.000102587 -0.000031467 -0.000054368 -0.000248411 0.000191579 0.000366045 0.000106663 0.000170572 -0.000041527 0.000009441 0.000102236 0.000139792 0.000014626 -0.000061985 -0.000007057 0.000184211 -0.000054122 0.000133901 -0.000053172 0.000123439 -0.000025179 0.000212574 -0.000488695 -0.000859777 0.000052768 0.000008285 -0.000003077 -0.000050411 0.000021065 -0.000009993 0.000022800 0.000011997 0.000003832 -0.000049460 -0.000049942 -0.000000981 -0.000027092 -0.000084800 0.000014753 -0.000049721 0.000075219 0.000112782 181.53939999999994 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000234627 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53939999999994 0 1 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12870.inp" -scrdir="/scratch/" chk=000234627-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 000234627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000179 0.028350 0.007514 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.724367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.3589212408 140 324 140 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.343390 0.000000 5.253239 2.873255 0.000000 4.576232 4.454676 2.317331 0.000000 2.705575 5.863724 4.172861 2.445700 0.000000 5.538863 2.353624 1.394383 3.620833 5.100501 0.000000 5.044098 6.535132 4.661204 2.344157 2.341406 5.948391 0.000000 4.072536 3.580664 1.396422 1.364201 2.779564 2.439821 3.570575 0.000000 2.776854 4.025884 2.477360 2.450636 2.441160 2.914204 4.116533 1.424575 0.000000 3.980412 5.483785 3.564589 1.367295 1.381300 4.753545 1.371203 2.320235 2.745442 0.000000 1.826895 5.195113 3.693597 2.749411 1.338987 4.307292 3.537810 2.378051 1.405661 2.295904 0.000000 6.083835 1.251766 2.449497 4.466924 5.841744 1.399105 6.719427 3.350497 3.674647 5.548720 5.007828 0.000000 2.932561 3.852956 2.785933 3.441477 3.422165 2.669677 5.204702 2.213235 1.088466 3.833720 2.194743 3.290763 0.000000 6.108890 3.034201 1.024104 2.445117 4.683001 2.082278 4.673064 2.066546 3.363503 3.806047 4.441960 2.869232 3.780563 0.000000 5.760278 3.250918 2.074189 4.228725 5.562475 1.024738 6.522944 3.026249 3.304099 5.307630 4.684520 2.106741 2.887880 2.767537 0.000000 5.059392 7.356545 5.568344 3.264739 2.505798 6.804943 1.016478 4.381258 4.686935 2.065153 3.832991 7.554136 5.756363 5.651765 7.356086 0.000000 5.969562 6.616703 4.734693 2.527626 3.269150 6.094907 1.016257 3.881284 4.706835 2.069164 4.358574 6.856642 5.781728 4.527025 6.697784 1.774234 0.000000 6.582775 2.095825 3.371584 5.476728 6.698005 2.070428 7.742286 4.274399 4.385451 6.523559 5.732136 1.115156 3.764602 3.842215 2.304954 8.554780 7.916506 0.000000 C5H6ClN5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:9,12,11,8,10,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1/rA:18ClO1NN2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s3;;s3s4;s8;s4s5s7;s1s5s9;s2s6;s9;s3;s6;s7;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 1.0433168 0.5103046 0.3728414 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= 3916 NPrTT= 19970 LenC2= 3558 LenP2D= 12271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1002.16206969932 -1001.92544571905 0.236623980269 -1002.32559704739 -0.400151328333 -1002.36598618456 -0.040389137171 -1002.40619921071 -0.040213026156 -1002.40850937487 -0.002310164158 -1002.40891725732 -0.000407882449 -1002.40895098156 -0.000033724239 -1002.40895736351 -0.000006381950 -1002.40893031125 0.000027052256 -1002.40892812322 0.000002188028 -1002.40893080556 -0.000002682337 -1002.40893075792 0.000000047643 -1002.40893083000 -0.000000072085 -1002.40893083508 -0.000000005082 -1002.40893083526 -0.000000000176 -1002.40893083528 -0.000000000019 -1002.40893083528 -0.000000000005 -1002.40893084 18 9.987782332521e+02 -3.851202148606e+03 1.104656063278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 2.62D+02 1.04D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 9.00D+01 1.66D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 5.57D-01 1.27D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 6.34D-04 2.99D-03. 48 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 2.01D-07 5.22D-05. 9 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 3.19D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 4.03D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.835 7.825 122.727 8.289 5.449 60.539 236.914 11.516 239.204 25.266 16.956 117.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.300S 2017-12-18T11:50:09.000+01:00 -100.70180 -18.76634 -14.08778 -14.07444 -14.02691 -14.00897 -14.00765 -10.02339 -10.02181 -10.00648 -10.00514 -9.92343 -9.18084 -7.00658 -6.99323 -6.99226 -0.98934 -0.94929 -0.93142 -0.84817 -0.84767 -0.78292 -0.76388 -0.70599 -0.62888 -0.60090 -0.58244 -0.53967 -0.53659 -0.49241 -0.47611 -0.45816 -0.44641 -0.42928 -0.41194 -0.38237 -0.37689 -0.37177 -0.33895 -0.32774 -0.27307 -0.26862 -0.26245 -0.25549 -0.23660 -0.22729 -0.22070 -0.20743 -0.06444 -0.05485 -0.04394 -0.01608 0.03112 0.06157 0.06210 0.07610 0.08779 0.10904 0.11698 0.13042 0.16397 0.17259 0.19474 0.20034 0.22014 0.24016 0.24389 0.25220 0.26751 0.28359 0.30480 0.31024 0.32117 0.32930 0.33962 0.35773 0.37807 0.38473 0.39328 0.39998 0.41225 0.43603 0.44389 0.46147 0.47944 0.50341 0.51836 0.52625 0.55030 0.55414 0.55827 0.57774 0.61281 0.62995 0.64290 0.65005 0.68724 0.69088 0.69613 0.71633 0.73199 0.74096 0.77828 0.78997 0.80134 0.81672 0.84369 0.85924 0.86904 0.91337 0.92543 0.96462 0.97847 1.02236 1.06249 1.10174 1.16061 1.24071 1.26842 1.34644 1.36376 1.44311 1.50001 1.60868 5.87700 5.90042 5.91064 8.81743 22.30412 22.35783 22.43561 22.48934 22.67472 31.36599 31.44290 31.46346 31.52190 31.54347 41.48823 217.72067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N N N N N C C C C C H H H H H H -0.034939 -0.210510 -0.346103 -0.120956 -0.012461 -0.320660 -0.585637 0.291908 -0.259126 -0.015921 -0.143686 -0.017696 0.264653 0.337314 0.328777 0.339577 0.334518 0.170950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N N N N C C C C C -0.034939 -0.210510 -0.008789 -0.120956 -0.012461 0.008116 0.088458 0.291908 0.005527 -0.015921 -0.143686 0.153254 0.00000 -7.82464052e-01 6.68783286e-01 -1.39966542e+00 1.32835265e+02 7.82450696e+00 1.22726653e+02 8.28881795e+00 5.44862031e+00 6.05387389e+01 -3.6891 -0.0019 -0.0013 0.0019 6.5923 7.8508 31.2720 48.4988 137.0450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2202 48.4903 137.0444 146.1355 186.3716 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