Gaussian 09 GINC-KIMIK2023 CBGUSER 000064131 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.5635999999999 0 1 AuxInfo=1/0/N:15,16,14,9,10,11,13,12,1,8,6,7,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,10.2,15.1,16.1/rA:25ClO1O1ONNNN2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s2s7s9;s3s6s7;s1s5s8;s4s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6083.inp" -scrdir="/scratch/" chk=000064131.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064131 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 14 14 15 15 15 16 16 16 13 11 12 14 25 9 13 14 10 12 15 11 12 16 10 13 10 11 17 18 19 20 21 22 23 24 1.6991 1.228 1.2363 1.4159 0.9724 1.3654 1.371 1.4457 1.3881 1.4174 1.4578 1.4204 1.4417 1.4591 1.3691 1.3171 1.3682 1.4269 1.0929 1.0917 1.0929 1.0944 1.0944 1.0922 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 9 9 13 10 10 12 11 11 12 10 5 5 10 6 6 8 2 2 7 3 3 6 1 1 5 4 4 4 5 5 17 6 6 6 19 19 20 7 7 7 22 22 23 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 13 14 14 12 15 15 12 16 16 13 10 11 11 8 9 9 7 9 9 6 7 7 5 8 8 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.0754 106.9512 126.2398 126.8087 119.5134 120.2456 120.241 126.7439 116.6234 116.6327 104.2469 105.058 130.3787 124.5633 126.3992 121.911 111.6897 124.8762 123.6498 111.474 122.378 121.8277 115.7943 121.386 126.5595 112.0542 107.8978 110.0791 110.5896 110.0087 110.1439 108.1261 111.682 108.9144 108.9191 108.8213 108.8147 109.6706 112.8871 108.5846 108.5914 109.2632 109.2484 108.1561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 25 25 25 13 13 14 14 9 9 14 14 9 9 9 13 13 13 12 12 15 15 10 10 15 15 10 10 10 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 13 13 10 10 5 5 11 11 5 5 10 10 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 9 9 9 9 13 13 13 13 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 10 10 13 13 10 10 10 10 11 11 11 11 5 17 18 10 11 10 11 1 8 1 8 4 17 18 4 17 18 8 9 8 9 3 7 3 7 19 20 21 19 20 21 2 9 2 9 3 6 3 6 22 23 24 22 23 24 6 9 1 5 6 8 6 8 2 7 2 7 -179.9725 59.9692 -59.448 0.0141 179.9452 179.8099 -0.259 179.8302 -0.0027 0.0359 -179.797 90.0086 -149.8888 -30.795 -90.2354 29.8672 148.961 -179.9984 0.0377 -0.0037 -179.9675 -179.9758 -0.0713 0.0295 179.934 -179.9848 59.8011 -59.7758 0.0099 -120.2042 120.2189 -179.9954 -0.0218 0.0129 179.9864 179.9718 0.0668 -0.0364 -179.9415 0.0686 -121.2464 121.3697 -179.924 58.7609 -58.6229 -179.9477 0.0194 -179.8323 -0.0099 179.9476 -0.0211 0.0113 -179.9574 0.0355 -179.9384 179.9548 -0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 137 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6362 LenP2D= 21326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.29D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00563 0.00702 0.00901 0.00926 0.01173 0.01266 0.01291 0.01394 0.01605 0.02014 0.02224 0.02372 0.02966 0.03556 0.04285 0.05814 0.07482 0.07588 0.07648 0.07788 0.07791 0.07896 0.12770 0.15855 0.15911 0.16002 0.16008 0.16029 0.16059 0.16601 0.20744 0.23714 0.24464 0.24908 0.24990 0.25010 0.25054 0.25160 0.25429 0.25964 0.26523 0.29370 0.33486 0.34266 0.34282 0.34295 0.34313 0.34436 0.34546 0.34609 0.34925 0.35429 0.37159 0.37249 0.37429 0.39892 0.40870 0.42622 0.43598 0.44095 0.45211 0.46701 0.50627 0.52470 0.55403 0.61397 0.74099 0.86206 0.88534 RFO step: Lambda=-5.06957375D-07. 1 2 0.00069218 0.00000080 0.00000469 0.00000468 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.35287 2.42383 2.38211 2.69085 1.91221 2.66374 2.61604 2.84280 2.61331 2.67833 2.79253 2.69233 2.70452 2.80309 2.62507 2.55207 2.65423 2.71200 2.07865 2.09539 2.07737 2.08366 2.08308 2.07699 2.08217 2.08225 1.88264 1.83443 2.17142 2.27721 2.08780 2.10580 2.08959 2.21166 2.06213 2.00921 1.80159 1.84261 2.28876 2.15071 2.20736 2.12566 1.95014 2.12666 2.20227 1.95422 2.13617 2.11215 2.03484 2.12816 2.15895 1.99599 1.95490 1.88828 1.96381 1.86743 1.85921 1.92817 1.87831 1.92000 1.91830 1.92367 1.92553 1.89813 1.87627 1.91825 1.91733 1.92976 1.93182 1.89062 -1.21003 3.01909 0.88398 -0.00656 3.08425 3.11934 -0.07303 3.13621 0.00784 0.01163 -3.11674 0.92537 2.99184 -1.22873 -2.23613 -0.16966 1.89295 3.13659 0.00345 -0.00605 -3.13919 3.12585 -0.02326 -0.01471 3.11937 -3.10920 1.07781 -1.01175 0.03135 -2.06483 2.12879 -3.09448 0.03909 0.02527 -3.12434 3.13441 0.00022 0.01408 -3.12011 0.00649 -2.09480 2.10975 3.12875 1.02746 -1.05117 -3.13298 0.00088 -3.13358 -0.00547 3.13797 0.00369 0.04209 -3.09218 -0.00929 3.14075 3.07382 -0.05933 0.00001 0.00001 0.00009 0.00011 0.00004 0.00004 0.00003 0.00012 0.00002 -0.00006 0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00023 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00016 0.00012 0.00008 -0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 -0.00007 -0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00006 0.00002 0.00007 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00019 -0.00021 -0.00023 0.00018 0.00002 0.00005 -0.00008 -0.00004 0.00002 0.00009 0.00001 -0.00007 0.00005 -0.00005 0.00007 0.00001 0.00003 0.00004 0.00001 0.00001 0.00007 0.00001 0.00000 0.00024 -0.00006 -0.00025 0.00024 -0.00004 0.00001 0.00003 0.00001 -0.00011 0.00010 0.00002 0.00015 -0.00037 0.00021 0.00013 -0.00008 -0.00005 0.00005 0.00012 -0.00017 0.00003 -0.00011 0.00009 -0.00003 0.00008 -0.00005 -0.00008 0.00006 0.00008 -0.00008 0.00007 -0.00006 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00050 0.00060 0.00058 -0.00015 0.00008 -0.00039 -0.00016 -0.00015 0.00048 0.00010 0.00073 0.00035 0.00033 0.00025 0.00005 0.00003 -0.00005 0.00013 -0.00010 0.00009 -0.00015 -0.00036 0.00028 -0.00031 0.00032 0.00004 0.00001 0.00008 -0.00001 -0.00004 0.00003 0.00026 -0.00004 0.00027 -0.00002 0.00041 -0.00022 0.00039 -0.00023 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00025 0.00046 0.00006 -0.00058 0.00001 -0.00019 -0.00016 -0.00037 -0.00034 -0.00004 -0.00009 0.00022 0.00007 -0.00002 0.00014 -0.00006 0.00005 0.00005 0.00001 0.00058 0.00007 -0.00024 0.00005 -0.00007 0.00007 -0.00005 -0.00004 -0.00004 0.00002 -0.00002 0.00005 0.00018 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00071 0.00008 0.00020 -0.00029 0.00005 -0.00010 0.00005 -0.00007 0.00013 -0.00006 0.00003 -0.00010 0.00027 -0.00006 -0.00005 0.00000 0.00005 -0.00013 0.00001 0.00012 0.00005 -0.00008 0.00004 0.00000 0.00006 -0.00006 -0.00065 0.00077 0.00066 -0.00041 -0.00028 -0.00017 -0.00004 -0.00001 0.00001 -0.00002 0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00006 -0.00003 -0.00108 -0.00068 -0.00143 -0.00023 0.00228 -0.00099 0.00151 0.00043 0.00042 0.00126 0.00125 -0.00131 -0.00100 -0.00154 -0.00228 -0.00196 -0.00251 0.00114 0.00066 0.00113 0.00066 -0.00003 0.00046 -0.00003 0.00047 0.00024 0.00030 0.00028 0.00023 0.00029 0.00027 -0.00056 -0.00052 -0.00051 -0.00047 -0.00003 -0.00052 -0.00007 -0.00056 0.00072 0.00072 0.00077 0.00076 0.00075 0.00080 -0.00018 0.00026 -0.00043 -0.00042 0.00039 -0.00002 -0.00187 -0.00228 -0.00115 -0.00119 0.00173 0.00169 0.00011 -0.00009 0.00016 -0.00024 -0.00016 -0.00018 0.00018 0.00061 0.00013 -0.00031 0.00002 -0.00004 0.00016 -0.00004 -0.00010 0.00002 -0.00004 0.00005 0.00006 0.00021 0.00002 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00095 0.00002 -0.00002 -0.00002 0.00001 -0.00009 0.00008 -0.00006 0.00001 0.00004 0.00005 0.00004 -0.00008 0.00016 0.00009 -0.00009 0.00000 -0.00008 0.00013 -0.00006 0.00008 -0.00020 0.00013 -0.00002 0.00014 -0.00013 -0.00074 0.00083 0.00074 -0.00049 -0.00021 -0.00023 -0.00001 -0.00003 0.00002 0.00000 0.00007 -0.00004 0.00000 0.00005 -0.00001 -0.00002 0.00002 -0.00004 -0.00058 -0.00008 -0.00085 -0.00038 0.00235 -0.00138 0.00135 0.00029 0.00090 0.00137 0.00198 -0.00096 -0.00067 -0.00129 -0.00223 -0.00194 -0.00255 0.00127 0.00056 0.00122 0.00051 -0.00039 0.00074 -0.00034 0.00079 0.00027 0.00030 0.00036 0.00022 0.00025 0.00031 -0.00030 -0.00055 -0.00024 -0.00049 0.00038 -0.00073 0.00032 -0.00079 0.00073 0.00073 0.00075 0.00079 0.00078 0.00081 0.00006 0.00071 -0.00037 -0.00100 0.00041 -0.00021 -0.00204 -0.00265 -0.00149 -0.00122 0.00165 0.00192 3.35298 2.42375 2.38228 2.69060 1.91205 2.66356 2.61622 2.84341 2.61344 2.67801 2.79255 2.69228 2.70467 2.80305 2.62497 2.55209 2.65420 2.71206 2.07871 2.09559 2.07738 2.08367 2.08309 2.07704 2.08218 2.08224 1.88359 1.83445 2.17140 2.27718 2.08781 2.10571 2.08966 2.21160 2.06215 2.00925 1.80164 1.84265 2.28867 2.15086 2.20745 2.12557 1.95014 2.12658 2.20240 1.95417 2.13624 2.11195 2.03497 2.12814 2.15909 1.99586 1.95417 1.88911 1.96455 1.86695 1.85900 1.92794 1.87830 1.91997 1.91831 1.92367 1.92560 1.89810 1.87626 1.91830 1.91732 1.92973 1.93185 1.89058 -1.21061 3.01901 0.88313 -0.00695 3.08659 3.11796 -0.07169 3.13650 0.00874 0.01300 -3.11476 0.92441 2.99117 -1.23002 -2.23836 -0.17160 1.89040 3.13786 0.00401 -0.00483 -3.13868 3.12546 -0.02253 -0.01505 3.12016 -3.10892 1.07811 -1.01139 0.03157 -2.06458 2.12910 -3.09478 0.03853 0.02504 -3.12483 3.13479 -0.00051 0.01440 -3.12090 0.00722 -2.09407 2.11051 3.12954 1.02824 -1.05036 -3.13292 0.00159 -3.13396 -0.00647 3.13838 0.00349 0.04005 -3.09484 -0.01078 3.13953 3.07546 -0.05742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000040 0.003412 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.494680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 14 14 15 15 15 16 16 16 13 11 12 14 25 9 13 14 10 12 15 11 12 16 10 13 10 11 17 18 19 20 21 22 23 24 1.7743 1.2826 1.2606 1.4239 1.0119 1.4096 1.3843 1.5043 1.3829 1.4173 1.4777 1.4247 1.4312 1.4833 1.3891 1.3505 1.4046 1.4351 1.1 1.1088 1.0993 1.1026 1.1023 1.0991 1.1018 1.1019 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 9 9 13 10 10 12 11 11 12 10 5 5 10 6 6 8 2 2 7 3 3 6 1 1 5 4 4 4 5 5 17 6 6 6 19 19 20 7 7 7 22 22 23 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 13 14 14 12 15 15 12 16 16 13 10 11 11 8 9 9 7 9 9 6 7 7 5 8 8 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.8673 105.105 124.4133 130.4743 119.6221 120.6533 119.7245 126.7186 118.1516 115.1192 103.2235 105.5735 131.136 123.2264 126.4725 121.7914 111.7345 121.8486 126.1809 111.9687 122.3934 121.0173 116.5879 121.9348 123.6989 114.3616 112.0077 108.1903 112.518 106.996 106.5247 110.4759 107.6193 110.0078 109.9103 110.2183 110.3249 108.755 107.5021 109.9077 109.8549 110.5669 110.6853 108.3244 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 25 25 25 13 13 14 14 9 9 14 14 9 9 9 13 13 13 12 12 15 15 10 10 15 15 10 10 10 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 13 13 10 10 5 5 11 11 5 5 10 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 14 14 14 9 9 9 9 13 13 13 13 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 16 16 10 10 13 13 10 10 10 10 11 11 11 5 17 18 10 11 10 11 1 8 1 8 4 17 18 4 17 18 8 9 8 9 3 7 3 7 19 20 21 19 20 21 2 9 2 9 3 6 3 6 22 23 24 22 23 24 6 9 1 5 6 8 6 8 2 7 2 -69.3296 172.9812 50.6485 -0.3761 176.7144 178.725 -4.1846 179.6917 0.4491 0.6666 -178.576 53.0198 171.4199 -70.4009 -128.1211 -9.721 108.4582 179.7134 0.1977 -0.3465 -179.8621 179.098 -1.3328 -0.8427 178.7265 -178.1439 61.7541 -57.9692 1.7962 -118.3058 121.9709 -177.3007 2.2395 1.4481 -179.0116 179.5882 0.0127 0.8065 -178.769 0.372 -120.0233 120.88 179.2643 58.8691 -60.2276 -179.5067 0.0501 -179.5411 -0.3137 179.7923 0.2116 2.4117 -177.169 -0.5323 179.9515 176.1167 -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 = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.5635999999999 AuxInfo=1/0/N:15,16,14,9,10,11,13,12,1,8,6,7,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,10.2,15.1,16.1/rA:25ClO1O1ONNNN2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s2s7s9;s3s6s7;s1s5s8;s4s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656610 0.000000 7.352530 4.691647 0.000000 3.645408 3.426545 7.012176 0.000000 2.681939 2.991996 5.377256 2.313714 0.000000 5.094483 4.139386 2.326904 5.444839 3.502737 0.000000 6.150271 2.349520 2.342394 5.011726 3.687220 2.421976 0.000000 2.699554 4.603725 4.778470 4.269039 2.229401 2.461069 4.088524 0.000000 3.826480 2.342250 4.046573 3.202245 1.365384 2.409671 2.353185 2.265201 0.000000 3.788664 3.596269 3.564788 4.231744 2.169531 1.388082 2.730069 1.369146 1.368189 0.000000 5.172565 1.228028 3.667891 3.682380 2.534712 2.911453 1.420369 3.632016 1.426928 2.474514 0.000000 6.199831 3.686139 1.236320 5.817646 4.142838 1.417446 1.441668 3.722622 2.810508 2.423726 2.558493 0.000000 1.699098 4.282469 5.680850 3.214798 1.370966 3.473562 4.474808 1.317075 2.198942 2.120570 3.603587 4.510551 0.000000 3.135783 3.015017 6.515924 1.415939 1.445741 4.857095 4.520506 3.621903 2.507658 3.580466 3.145470 5.287523 2.518889 0.000000 5.611340 5.596526 2.821918 6.616917 4.619767 1.457784 3.776652 2.939054 3.735979 2.467881 4.368795 2.493121 4.205845 6.045567 0.000000 7.523821 2.792226 2.759408 5.940959 4.957027 3.743855 1.459052 5.546999 3.697406 4.188960 2.450236 2.468416 5.874834 5.550447 4.960804 0.000000 2.736303 4.006248 7.359118 2.064444 2.089481 5.550643 5.459752 3.949536 3.335332 4.210357 4.117594 6.127063 2.698124 1.092920 6.615291 6.526560 0.000000 4.117616 2.395656 6.427237 2.069778 2.090245 5.072455 4.259167 4.278628 2.689813 3.948627 2.855376 5.242877 3.342049 1.091723 6.378865 5.081193 1.768827 0.000000 6.698853 6.109363 2.394812 7.495166 5.554529 2.120581 4.013952 4.015578 4.529323 3.385625 4.897616 2.583910 5.258421 6.948062 1.092918 4.952612 7.579336 7.184775 0.000000 5.421067 6.027749 3.566012 6.564958 4.752720 2.087367 4.379248 2.902209 4.045294 2.751286 4.825833 3.198389 4.168360 6.177443 1.094380 5.599816 6.729614 6.665246 1.778730 0.000000 5.420049 6.028737 3.566496 6.921820 4.753212 2.087462 4.380014 2.901985 4.045562 2.751208 4.826532 3.198565 4.168639 6.176966 1.094427 5.600915 6.591064 6.521678 1.778696 1.789350 0.000000 7.698980 2.354723 3.841936 5.665598 5.035663 4.555639 2.135732 6.033563 3.943834 4.732840 2.534078 3.415863 6.135311 5.342083 5.873579 1.092225 6.326899 4.719158 5.967150 6.469361 6.470257 0.000000 8.079283 3.546323 2.703390 6.427882 5.582126 4.038049 2.084533 5.998118 4.307142 4.648958 3.167189 2.715421 6.421377 6.228828 5.106622 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22.71900 31.46020 31.48249 31.49603 31.54696 41.46765 41.54268 41.55888 217.78787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74817 -18.78337 -18.75341 -18.75305 -14.09380 -14.07045 -14.06292 -14.02339 -10.04836 -10.03205 -10.02428 -10.00653 -9.99148 -9.95752 -9.93357 -9.92602 -9.22889 -7.05481 -7.04045 -7.03978 -1.01864 -0.99889 -0.98328 -0.97576 -0.90959 -0.87379 -0.85901 -0.84315 -0.73847 -0.68167 -0.67544 -0.66017 -0.61376 -0.59655 -0.55512 -0.54800 -0.51573 -0.50848 -0.47886 -0.46365 -0.45132 -0.44013 -0.42852 -0.42009 -0.41780 -0.41500 -0.38783 -0.37720 -0.36884 -0.35877 -0.35736 -0.35189 -0.33198 -0.32489 -0.31298 -0.30061 -0.26403 -0.26125 -0.24949 -0.24442 -0.23891 -0.22429 -0.20476 -0.07574 -0.03105 -0.01749 -0.00734 0.03075 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2.720620 6.747281 0.000000 2.768188 3.119742 5.458234 2.428181 0.000000 5.174733 4.201177 2.347775 5.403279 3.567259 0.000000 6.262948 2.367177 2.344465 4.575455 3.749888 2.423370 0.000000 2.762381 4.734062 4.814855 4.614949 2.298398 2.475067 4.121613 0.000000 3.931221 2.424475 4.083641 3.046809 1.409592 2.435530 2.370493 2.312461 0.000000 3.877692 3.694942 3.583869 4.303427 2.241165 1.382905 2.742649 1.389126 1.404559 0.000000 5.296943 1.282637 3.679481 3.191110 2.590007 2.920026 1.424718 3.676893 1.435130 2.498282 0.000000 6.287015 3.707461 1.260559 5.555257 4.199185 1.417310 1.431168 3.739224 2.823673 2.420489 2.552695 0.000000 1.774264 4.400739 5.725475 3.632008 1.384348 3.498554 4.503719 1.350498 2.218193 2.147508 3.634168 4.529961 0.000000 3.319100 3.122127 6.614933 1.423935 1.504347 4.959887 4.593176 3.761918 2.578152 3.698836 3.209003 5.365354 2.623559 0.000000 5.696971 5.678381 2.833859 6.721166 4.709748 1.477745 3.788940 2.966090 3.788097 2.485953 4.397520 2.503888 4.258723 6.183419 0.000000 7.676917 2.810037 2.723164 5.397464 5.055920 3.752046 1.483331 5.604841 3.747790 4.224536 2.494846 2.459849 5.937794 5.653230 4.963359 0.000000 2.780263 4.204533 7.510791 2.053154 2.107220 5.669554 5.599017 4.042917 3.428651 4.325632 4.247427 6.250989 2.730296 1.099973 6.755001 6.716430 0.000000 3.912299 3.107814 6.752377 2.113399 2.107478 5.252951 4.684077 4.255646 2.915209 4.078518 3.330601 5.538707 3.215141 1.108832 6.511961 5.632374 1.814600 0.000000 6.781306 6.101570 2.320699 7.471837 5.605413 2.091795 3.943873 4.033856 4.527197 3.366398 4.852624 2.520149 5.291888 7.034874 1.099294 4.854405 7.690094 7.307367 0.000000 5.541824 6.124271 3.574871 6.833196 4.880980 2.124734 4.401791 2.969668 4.131915 2.806431 4.871863 3.215559 4.264541 6.362571 1.102623 5.605066 6.816942 6.856747 1.806109 0.000000 5.491265 6.161063 3.603701 7.072248 4.850409 2.123279 4.426746 2.922858 4.113926 2.779565 4.890441 3.236131 4.223854 6.327250 1.102321 5.646684 6.818395 6.555034 1.807031 1.792337 0.000000 7.786874 2.268077 3.801639 4.926722 5.050746 4.516262 2.094966 6.030220 3.913071 4.706990 2.494758 3.370084 6.125721 5.352216 5.843244 1.099094 6.438103 5.263886 5.850104 6.440281 6.483644 0.000000 8.235236 3.556840 2.681278 5.960045 5.694889 4.055652 2.127756 6.059627 4.373924 4.693338 3.218389 2.728684 6.491979 6.351805 5.107049 1.101836 7.377047 6.472905 4.864037 5.619179 5.940315 1.809120 0.000000 8.243059 3.579229 2.688998 6.230989 5.689039 4.073697 2.127122 6.074664 4.367196 4.702276 3.223059 2.737929 6.499810 6.328229 5.137124 1.101878 7.398332 6.159711 4.885644 5.932110 5.701326 1.810449 1.786502 0.000000 5.093570 1.794695 6.152190 1.011899 2.684377 5.113043 3.878582 4.798972 2.832123 4.194679 2.530588 5.020439 4.022046 1.983857 6.521981 4.527895 2.886961 2.321037 7.156929 6.747024 6.940504 3.969233 5.122989 5.360240 0.000000 0.7370353 0.3691532 0.2497603 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6357 LenP2D= 21278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.43D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1213.60404254471 -1212.53747378503 1.066568759685 -1213.33611852425 -0.798644739216 -1213.91010355796 -0.573985033715 -1213.92728927107 -0.017185713106 -1213.97746084887 -0.050171577800 -1213.98113216493 -0.003671316064 -1213.98186166877 -0.000729503843 -1213.98194503773 -0.000083368952 -1213.98196341319 -0.000018375465 -1213.98196448730 -0.000001074113 -1213.98198933052 -0.000024843220 -1213.98198945755 -0.000000127030 -1213.98198949672 -0.000000039161 -1213.98198966217 -0.000000165450 -1213.98198967195 -0.000000009784 -1213.98198967369 -0.000000001745 -1213.98198967366 0.000000000030 -1213.98198967372 -0.000000000051 -1213.98198967 19 1.210549436599e+03 -5.383881811957e+03 1.695420935436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09034712e+00 -3.98574034e-01 -6.33503423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.035477486 0.014599714 -0.001024705 -0.008554352 -0.060287588 -0.005789227 0.031889175 0.003918883 0.001808262 -0.000464282 0.002559149 0.026408079 -0.031729499 -0.021716827 -0.010425245 0.002432692 -0.010991279 -0.000758784 -0.005037616 0.004910240 0.000050063 0.009113366 0.033597977 0.002958115 0.015746025 -0.011365554 0.000710964 0.027357704 0.018043759 0.003040481 0.005253956 0.043644799 0.003686808 -0.031588248 -0.009201101 -0.001872540 0.009608091 -0.011064758 0.000508722 0.000805317 -0.000404336 -0.013932557 -0.001228792 0.006919455 0.000387751 0.016577550 0.002364970 0.001069307 -0.006139285 0.009574833 -0.007500629 0.010340430 -0.002760133 -0.005304580 0.004372790 -0.006084780 -0.000127060 -0.002939351 0.005197860 0.003306178 -0.002615713 0.005622294 -0.002887036 -0.009261573 0.000267758 -0.000404090 0.005405885 -0.001638901 0.003798470 0.005876629 -0.001117344 -0.003360053 -0.009743413 -0.014589091 0.005653307 0.060287588 0.014683000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.01320703566 -1214.01322284579 -0.000015810134 -1214.01322078937 0.000002056418 -1214.01322346462 -0.000002675250 -1214.01322352572 -0.000000061101 -1214.01322353362 -0.000000007894 -1214.01322353636 -0.000000002738 -1214.01322353646 -0.000000000110 -1214.01322353645 0.000000000011 -1214.01322354 9 1.209505521119e+03 -5.351539221621e+03 1.679495053152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752981 -18.775700 -18.770424 -18.763989 -14.103016 -14.088546 -14.083239 -14.038720 -10.061189 -10.048585 -10.047229 -10.013282 -10.011224 -9.978615 -9.946940 -9.939532 -9.231832 -7.058285 -7.043463 -7.042963 -1.011433 -0.994525 -0.978289 -0.952952 -0.915562 -0.882484 -0.853412 -0.829100 -0.742461 -0.685718 -0.675259 -0.670398 -0.617826 -0.607619 -0.561968 -0.556832 -0.511431 -0.496640 -0.482247 -0.467499 -0.454885 -0.438748 -0.428970 -0.427098 -0.419610 -0.406433 -0.399151 -0.394597 -0.372628 -0.369910 -0.364139 -0.363395 -0.334060 -0.323867 -0.315328 -0.294798 -0.276334 -0.268378 -0.258836 -0.255140 -0.246760 -0.239184 -0.218449 -0.097161 -0.049722 -0.047607 -0.035075 0.046240 0.049978 0.065330 0.068587 0.074848 0.081108 0.089902 0.101436 0.121549 0.128870 0.132960 0.147631 0.156244 0.159648 0.162854 0.166173 0.176061 0.179729 0.188717 0.205665 0.206753 0.220918 0.225582 0.231026 0.246089 0.248384 0.259081 0.260452 0.280380 0.283170 0.293536 0.300080 0.314175 0.318663 0.326876 0.339970 0.344489 0.357349 0.365897 0.376531 0.394818 0.401329 0.422039 0.426100 0.438730 0.453023 0.470476 0.493535 0.499195 0.509312 0.551343 0.565522 0.575259 0.592477 0.606927 0.612533 0.632503 0.644494 0.665521 0.681615 0.684993 0.698578 0.736975 0.752965 0.763741 0.773769 0.794066 0.806777 0.821801 0.854021 0.860544 0.872756 0.882107 0.886970 0.892222 0.929732 0.957055 0.996686 1.021644 1.027358 1.044615 1.056828 1.072536 1.082757 1.101125 1.109370 1.136614 1.160284 1.184389 1.190794 1.216608 1.253973 1.399756 1.416257 1.425398 1.493578 1.633097 1.659376 1.691050 5.836819 5.858542 5.866761 8.829527 22.282235 22.368207 22.427377 22.462399 22.538764 22.544750 22.570396 22.677383 31.444591 31.468154 31.477199 31.527269 41.488041 41.530520 41.535779 217.743228 137.016783 29.117723 29.117760 29.117379 22.044364 22.044903 22.045624 22.046417 15.959044 15.956206 15.956728 15.960601 15.952787 15.951102 15.957008 15.956912 21.398380 20.478245 20.498386 20.498624 2.010043 2.110077 2.462483 2.462467 2.238731 2.196417 2.194916 2.713028 1.921486 1.739252 1.804696 1.753498 1.936043 1.762122 1.774277 1.633182 1.821591 1.590043 1.341261 1.292047 1.768863 1.922922 1.760530 1.363576 1.288358 1.520573 2.197700 1.932171 1.407568 1.348161 1.386214 1.589230 1.850186 2.100708 2.358189 2.002155 2.056099 1.937994 2.348855 2.027231 2.303758 2.493956 1.955125 2.086797 2.282280 2.971072 2.191104 2.019570 2.157498 1.884104 1.993062 1.819722 2.226396 1.551674 1.334261 1.578673 2.187639 1.764215 2.347070 0.865030 1.712719 1.022125 1.516548 1.364857 1.709534 1.574813 1.496980 1.702499 1.409975 1.353980 1.858364 1.744811 1.700181 2.152075 1.997094 1.783570 1.661686 1.721924 2.507164 1.904559 1.742322 2.086326 2.482160 2.204690 2.036595 1.613302 2.217654 1.695891 1.900701 2.949822 2.143899 1.999047 2.581417 2.046141 2.493549 2.971465 3.126649 2.743540 2.709410 2.224069 2.346727 2.348004 2.244443 2.506824 2.397329 2.383495 2.861059 3.074101 2.506806 2.721905 2.642290 2.698026 2.640843 2.744598 2.589776 2.919494 2.827889 2.994104 2.874858 2.685304 2.904253 2.634010 3.005767 2.609028 2.659377 2.831153 3.026292 2.696232 2.595793 2.638475 2.806202 2.783513 2.940742 3.023384 3.293233 2.862150 3.020255 2.948133 2.852193 3.909751 4.059283 4.182333 4.385032 4.855936 5.186508 5.211607 16.512243 16.580866 16.511010 34.904578 57.401262 57.403794 57.397942 57.390935 57.393017 57.395985 57.400341 57.397065 80.073693 80.072003 80.071744 80.069691 105.851266 105.844386 105.843289 562.011903 1.209505521119D+03 PT3890.800S 2017-05-31T22:03:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N N C C C C C C C C H H H H H H H H H 0.088478 -0.252100 -0.238013 -0.401504 -0.094823 -0.155249 -0.215599 0.033961 0.135836 0.121270 0.191546 0.203035 -0.217619 -0.339412 -0.628552 -0.622133 0.217654 0.261610 0.272713 0.251000 0.248603 0.272338 0.253302 0.251036 0.362622 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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0.90026 1.78376 1.80059 1.80265 0.22832 0.22685 0.22728 0.68652 0.90271 0.92242 0.57981 0.88035 0.94764 1.13248 0.85924 0.96290 0.88615 1.25816 1.04756 1.07970 0.44849 0.24578 0.41509 1.13252 0.85918 0.97341 0.85986 1.02645 1.29221 1.06249 0.22214 0.42928 0.39640 1.13233 0.85949 0.94528 0.90502 1.16067 1.13142 1.15802 0.38045 0.34709 0.40281 1.15927 0.83088 0.83425 0.71352 0.97203 0.97648 1.11927 0.09614 0.03269 0.40064 1.15914 0.83108 0.82286 0.70579 0.96459 0.97542 1.16104 0.03136 0.09338 0.40927 1.15925 0.83099 0.82730 0.72200 0.96847 0.95877 1.13989 0.08014 0.10106 0.43335 1.15978 0.83028 0.88610 0.76203 0.87802 1.12422 0.91616 -0.12231 0.26666 0.30023 1.17412 0.81405 0.74708 0.32552 0.80541 0.92832 0.92910 -0.08507 -0.04300 0.24145 1.17424 0.81407 0.76662 0.30592 0.85222 0.90612 0.84771 -0.07989 0.09260 0.20291 1.17446 0.81399 0.78608 0.19445 0.85151 0.88684 0.77280 0.06846 0.06086 0.16123 1.17443 0.81440 0.78647 0.15737 0.86566 0.83499 0.80439 0.04328 0.14508 0.16228 1.17434 0.81424 0.76647 0.47717 0.84479 0.82251 0.88022 -0.01806 0.19684 0.21606 1.17444 0.81428 0.75419 0.62385 0.91005 0.76729 0.88731 0.14615 0.09293 0.12484 1.17423 0.81435 0.73630 0.71302 0.97332 0.75310 0.96895 0.19126 0.07149 0.21347 1.17424 0.81433 0.73628 0.70754 0.87180 0.85201 0.96841 0.12211 0.13288 0.21953 0.51265 0.24833 0.51144 0.25556 0.50297 0.22373 0.50838 0.23840 0.50846 0.23917 0.50401 0.22369 0.50772 0.23564 0.50781 0.23682 0.45405 0.15374 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N N C C C C C C C C H H H H H H H H H 0.053238 -0.335546 -0.253943 -0.422579 -0.135170 -0.153921 -0.221227 -0.001172 0.163000 0.117472 0.229319 0.211632 -0.174590 -0.295321 -0.609488 -0.599133 0.239021 0.232994 0.273293 0.253217 0.252375 0.272308 0.256633 0.255368 0.392217 0.00000 -1.11800442e-02 3.50386440e-01 -6.43139594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0284 0.8906 -1.6347 1.8618 -105.3924 -104.1692 -98.9237 -3.4105 5.3162 3.3122 -2.5639 -1.3408 3.9047 -3.4105 5.3162 3.3122 26.2036 -7.5203 7.4166 72.8583 -16.4419 -17.6155 33.3318 -8.8790 0.5781 -12.1626 -3394.6178 -1828.4719 -148.8752 5.5082 -48.1672 151.7708 43.3569 -80.4228 39.7589 -829.3336 -574.4078 -320.1607 43.2702 -3.4533 41.0100 0 -1214.0132235 9.647E-9 6.686E-5 -1.9062288,-0.996835,2.9030638,-2.5356434,3.9524952,2.4625085 C01 [X(C8H9Cl1N4O3)] -0.01118 0.3503864 -0.6431396 @ -0.000012945 0.000009181 0.000007326 0.000007451 -0.000009515 0.000015867 0.000087836 0.000001238 -0.000018008 0.000181902 0.000078799 0.000009678 0.000079128 0.000058211 0.000066814 0.000070974 -0.000065617 -0.000012276 -0.000040663 -0.000075209 -0.000010628 0.000037061 -0.000001038 -0.000139360 -0.000001795 -0.000085293 0.000168569 -0.000024370 0.000047780 -0.000008654 0.000059004 0.000081239 -0.000066163 -0.000135205 0.000082795 0.000048990 -0.000030760 -0.000000046 0.000077870 -0.000271376 -0.000164982 -0.000099646 -0.000012813 0.000025260 -0.000010596 -0.000009273 0.000021502 -0.000002200 0.000004461 0.000088918 -0.000035749 -0.000003019 0.000032270 -0.000080492 0.000005734 -0.000004283 -0.000001280 -0.000000989 0.000002045 0.000000341 -0.000005878 0.000002615 -0.000001854 -0.000006090 -0.000010323 0.000000657 0.000004572 -0.000004711 0.000007176 0.000008494 0.000001412 0.000009889 0.000008557 -0.000112247 0.000073728 235.5635999999999 AuxInfo=1/0/N:15,16,14,9,10,11,13,12,1,8,6,7,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,10.2,15.1,16.1/rA:25ClO1O1ONNNN2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s2s7s9;s3s6s7;s1s5s8;s4s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000064131 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.5635999999999 0 1 AuxInfo=1/0/N:15,16,14,9,10,11,13,12,1,8,6,7,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,10.2,15.1,16.1/rA:25ClO1O1ONNNN2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s2s7s9;s3s6s7;s1s5s8;s4s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4759.inp" -scrdir="/scratch/" chk=000064131-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 000064131 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000310 0.000078 0.048441 0.013127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.138571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.5254201811 186 432 186 63 63 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.5635999999999 AuxInfo=1/0/N:15,16,14,9,10,11,13,12,1,8,6,7,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,10.2,15.1,16.1/rA:25ClO1O1ONNNN2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s2s7s9;s3s6s7;s1s5s8;s4s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877482 0.000000 7.459875 4.710851 0.000000 4.412816 2.720620 6.747281 0.000000 2.768188 3.119742 5.458233 2.428180 0.000000 5.174733 4.201178 2.347775 5.403278 3.567259 0.000000 6.262948 2.367177 2.344464 4.575454 3.749887 2.423370 0.000000 2.762382 4.734061 4.814854 4.614949 2.298398 2.475067 4.121612 0.000000 3.931222 2.424475 4.083640 3.046809 1.409592 2.435529 2.370492 2.312461 0.000000 3.877692 3.694942 3.583868 4.303426 2.241165 1.382904 2.742649 1.389126 1.404559 0.000000 5.296944 1.282636 3.679481 3.191110 2.590007 2.920027 1.424718 3.676893 1.435130 2.498283 0.000000 6.287015 3.707461 1.260559 5.555257 4.199184 1.417311 1.431168 3.739224 2.823672 2.420488 2.552695 0.000000 1.774264 4.400738 5.725474 3.632008 1.384348 3.498553 4.503719 1.350498 2.218193 2.147508 3.634168 4.529960 0.000000 3.319101 3.122127 6.614933 1.423934 1.504347 4.959887 4.593176 3.761918 2.578152 3.698837 3.209003 5.365355 2.623559 0.000000 5.696972 5.678381 2.833858 6.721165 4.709749 1.477745 3.788940 2.966090 3.788097 2.485953 4.397521 2.503889 4.258723 6.183420 0.000000 7.676917 2.810037 2.723164 5.397464 5.055919 3.752047 1.483331 5.604840 3.747790 4.224536 2.494846 2.459849 5.937793 5.653230 4.963359 0.000000 2.780263 4.204534 7.510790 2.053154 2.107220 5.669554 5.599017 4.042917 3.428651 4.325633 4.247428 6.250989 2.730296 1.099973 6.755002 6.716430 0.000000 3.912299 3.107813 6.752377 2.113400 2.107478 5.252951 4.684077 4.255646 2.915209 4.078519 3.330601 5.538707 3.215141 1.108833 6.511962 5.632374 1.814601 0.000000 6.781307 6.101570 2.320699 7.471837 5.605413 2.091795 3.943873 4.033856 4.527197 3.366398 4.852625 2.520149 5.291888 7.034875 1.099294 4.854404 7.690094 7.307367 0.000000 5.541825 6.124271 3.574871 6.833195 4.880980 2.124734 4.401791 2.969668 4.131915 2.806431 4.871864 3.215559 4.264541 6.362571 1.102623 5.605065 6.816942 6.856748 1.806109 0.000000 5.491265 6.161063 3.603701 7.072247 4.850409 2.123279 4.426746 2.922858 4.113925 2.779564 4.890441 3.236131 4.223854 6.327250 1.102321 5.646683 6.818395 6.555034 1.807032 1.792337 0.000000 7.786874 2.268077 3.801639 4.926722 5.050745 4.516262 2.094966 6.030219 3.913071 4.706989 2.494758 3.370084 6.125720 5.352216 5.843244 1.099094 6.438103 5.263886 5.850104 6.440280 6.483643 0.000000 8.235237 3.556841 2.681278 5.960045 5.694889 4.055653 2.127756 6.059627 4.373924 4.693338 3.218389 2.728684 6.491978 6.351805 5.107049 1.101836 7.377047 6.472905 4.864037 5.619179 5.940316 1.809120 0.000000 8.243059 3.579230 2.688998 6.230989 5.689039 4.073697 2.127122 6.074663 4.367196 4.702275 3.223060 2.737930 6.499809 6.328229 5.137124 1.101879 7.398333 6.159712 4.885643 5.932109 5.701326 1.810449 1.786502 0.000000 5.093570 1.794696 6.152190 1.011899 2.684376 5.113043 3.878582 4.798972 2.832124 4.194680 2.530588 5.020439 4.022046 1.983857 6.521982 4.527895 2.886961 2.321037 7.156929 6.747024 6.940505 3.969234 5.122990 5.360241 0.000000 C8H9ClN4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.5635999999999 AuxInfo=1/0/N:15,16,14,9,10,11,13,12,1,8,6,7,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,10.2,15.1,16.1/rA:25ClO1O1ONNNN2C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s2s7s9;s3s6s7;s1s5s8;s4s5;s6;s7;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7370353 0.3691532 0.2497603 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= 7021 NPrTT= 35873 LenC2= 6357 LenP2D= 21278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.43D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1213.64862797236 -1212.49398899830 1.154638974057 -1213.36949203363 -0.875503035323 -1213.96103475782 -0.591542724197 -1213.97783067709 -0.016795919271 -1214.01052715815 -0.032696481053 -1214.01225781314 -0.001730654993 -1214.01306962360 -0.000811810461 -1214.01317455671 -0.000104933112 -1214.01319296793 -0.000018411215 -1214.01319557174 -0.000002603806 -1214.01322610120 -0.000030529464 -1214.01322612749 -0.000000026292 -1214.01322621951 -0.000000092018 -1214.01322647108 -0.000000251573 -1214.01322651355 -0.000000042472 -1214.01322651569 -0.000000002140 -1214.01322651582 -0.000000000128 -1214.01322651584 -0.000000000019 -1214.01322651586 -0.000000000017 -1214.01322652 20 1.209505691251e+03 -5.351539560661e+03 1.679495222713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.93D-15 1.28D-09 XBig12= 3.80D+02 1.40D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.93D-15 1.28D-09 XBig12= 2.20D+02 1.95D+00. 75 vectors produced by pass 2 Test12= 9.93D-15 1.28D-09 XBig12= 6.62D-01 1.89D-01. 75 vectors produced by pass 3 Test12= 9.93D-15 1.28D-09 XBig12= 6.26D-04 3.74D-03. 65 vectors produced by pass 4 Test12= 9.93D-15 1.28D-09 XBig12= 1.66D-07 3.68D-05. 15 vectors produced by pass 5 Test12= 9.93D-15 1.28D-09 XBig12= 1.58D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.28D-09 XBig12= 2.77D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.184 -3.317 150.183 -1.286 -2.375 66.881 346.013 -5.214 326.392 -1.776 -7.064 106.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.400S 2017-05-31T22:10:15.000+02:00 -100.75297 -18.77570 -18.77042 -18.76399 -14.10301 -14.08854 -14.08324 -14.03872 -10.06119 -10.04858 -10.04723 -10.01329 -10.01122 -9.97860 -9.94694 -9.93953 -9.23182 -7.05828 -7.04345 -7.04295 -1.01143 -0.99452 -0.97829 -0.95295 -0.91556 -0.88248 -0.85341 -0.82910 -0.74246 -0.68572 -0.67526 -0.67040 -0.61783 -0.60762 -0.56197 -0.55683 -0.51143 -0.49664 -0.48224 -0.46750 -0.45488 -0.43875 -0.42897 -0.42710 -0.41961 -0.40644 -0.39915 -0.39460 -0.37263 -0.36991 -0.36414 -0.36339 -0.33406 -0.32387 -0.31533 -0.29480 -0.27633 -0.26837 -0.25884 -0.25514 -0.24676 -0.23918 -0.21845 -0.09716 -0.04972 -0.04761 -0.03507 0.04625 0.04997 0.06532 0.06859 0.07485 0.08110 0.08991 0.10144 0.12155 0.12887 0.13296 0.14764 0.15624 0.15965 0.16285 0.16618 0.17606 0.17973 0.18873 0.20572 0.20676 0.22096 0.22559 0.23104 0.24610 0.24840 0.25910 0.26047 0.28038 0.28322 0.29356 0.30007 0.31417 0.31870 0.32686 0.33998 0.34449 0.35734 0.36588 0.37654 0.39480 0.40128 0.42207 0.42608 0.43877 0.45306 0.47050 0.49353 0.49920 0.50930 0.55131 0.56553 0.57526 0.59249 0.60692 0.61252 0.63249 0.64450 0.66553 0.68162 0.68488 0.69857 0.73697 0.75298 0.76372 0.77377 0.79405 0.80677 0.82179 0.85401 0.86054 0.87274 0.88211 0.88697 0.89222 0.92971 0.95707 0.99667 1.02165 1.02736 1.04461 1.05683 1.07255 1.08277 1.10113 1.10938 1.13665 1.16035 1.18439 1.19080 1.21665 1.25397 1.39976 1.41624 1.42540 1.49356 1.63310 1.65940 1.69104 5.83683 5.85852 5.86670 8.82955 22.28224 22.36821 22.42738 22.46240 22.53876 22.54475 22.57040 22.67739 31.44459 31.46816 31.47720 31.52727 41.48804 41.53052 41.53578 217.74324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N N C C C C C C C C H H H H H H H H H 0.053200 -0.335510 -0.253922 -0.422579 -0.135290 -0.153842 -0.221236 -0.001187 0.163159 0.117423 0.229249 0.211561 -0.174459 -0.295443 -0.609535 -0.599070 0.239032 0.233051 0.273327 0.253206 0.252373 0.272295 0.256627 0.255355 0.392215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N N N N C C C C C C C C 0.053200 -0.335510 -0.253922 -0.030364 -0.135290 -0.153842 -0.221236 -0.001187 0.163159 0.117423 0.229249 0.211561 -0.174459 0.176640 0.169371 0.185206 0.00000 1.04936220e-01 -3.61342458e-01 -6.28257255e-01 1.91183720e+02 -3.31731067e+00 1.50182636e+02 -1.28563487e+00 -2.37487454e+00 6.68809952e+01 -8.2752 -7.2686 -2.7513 -0.0013 -0.0013 -0.0012 66.7589 70.4797 79.6849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.7481 70.4443 79.6762 102.0710 106.3446 124.5607 141.9242 175.6926 197.1991 218.6674 226.4751 283.1452 303.6457 319.0420 342.0208 367.1376 388.8216 402.4601 470.7500 493.9456 499.4993 571.1455 623.2387 656.7204 667.5671 702.8043 734.1933 748.8450 774.0134 814.3885 932.8252 953.8882 1010.4137 1029.8228 1043.8011 1048.7415 1129.9432 1132.2206 1155.6598 1197.8518 1217.5762 1231.8264 1258.5436 1296.5988 1329.6531 1345.3071 1359.4232 1406.0114 1422.6681 1428.6222 1436.0813 1467.0696 1470.0948 1472.7719 1477.4141 1478.6270 1499.2203 1573.0020 1617.4131 1638.0476 2984.3251 3012.0048 3017.4714 3103.9201 3110.6720 3113.1428 3143.5250 3146.1469 3198.1518 5.1452 1.1185 4.1363 4.6148 1.1452 4.4782 4.3079 6.5641 6.3026 9.5481 3.1181 3.2906 7.0317 6.0090 5.9912 5.5073 7.6409 8.0177 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