Gaussian 09 GINC-KIMIK2077 CBGUSER 000081963 EM64L-G09RevD.01 13-Jun-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 183.5949999999999 0 1 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24435.inp" -scrdir="/scratch/" chk=000081963.chk nprocshared=4 mem=3GB #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 000081963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 6 6 8 9 9 10 11 11 11 9 7 8 10 7 10 13 6 7 8 9 12 14 15 11 16 17 18 1.7834 1.6967 1.7149 1.2268 1.4151 1.389 1.0172 1.3811 1.2872 1.3793 1.4762 1.081 1.0944 1.0943 1.5081 1.0937 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 6 5 5 8 2 2 4 2 2 6 1 1 1 6 6 14 3 3 4 10 10 10 16 16 17 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 10 13 13 7 8 9 9 4 5 5 6 12 12 6 14 15 14 15 15 4 11 11 16 17 18 17 18 18 87.8007 127.4856 113.9665 118.5479 107.2608 115.9079 118.365 125.7271 114.5072 119.4332 126.0596 109.5974 121.5454 128.8572 111.158 107.6244 107.5313 111.419 110.9856 107.9484 128.0836 120.7945 111.1216 109.8099 109.7865 109.8996 108.9221 109.5535 108.8473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 13 13 7 7 13 13 7 7 6 6 5 5 9 9 5 5 5 8 8 8 3 3 3 4 4 4 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 8 8 7 7 7 7 10 10 10 10 6 6 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 4 5 6 12 2 5 2 5 3 11 3 11 8 9 2 4 2 12 2 12 1 14 15 1 14 15 16 17 18 16 17 18 -179.9901 -0.0474 0.0594 -179.9577 179.9193 -0.0189 -0.0853 179.9765 0.0175 179.8196 -179.9777 -0.1756 0.0328 179.9973 0.0179 179.9534 -0.0664 179.9522 179.9721 -0.0093 -89.9629 149.9993 29.6675 89.9978 -30.0401 -150.3719 118.2859 -1.4429 -121.1353 -61.5327 178.7385 59.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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= 19165 LenC2= 3521 LenP2D= 11703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.39D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00111 0.00347 0.01643 0.01730 0.01880 0.02023 0.02191 0.02523 0.03156 0.04040 0.05516 0.06841 0.07475 0.07494 0.09868 0.14284 0.15152 0.15782 0.16104 0.16159 0.16296 0.16451 0.18730 0.22272 0.23040 0.23635 0.24690 0.24902 0.25720 0.28461 0.30861 0.32193 0.33271 0.34332 0.34346 0.34399 0.34493 0.34810 0.35789 0.36813 0.44296 0.44915 0.48028 0.50614 0.52428 0.68249 0.96227 RFO step: Lambda=-1.00097736D-07. 1 2 3 0.00146799 0.00000186 0.00000000 0.00000174 0.00000021 0.00000021 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 A27 A28 A29 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 3.62135 3.54999 3.37793 2.36603 2.63994 2.69063 1.93092 2.65654 2.47898 2.62516 2.81265 2.05620 2.07432 2.07450 2.88429 2.08892 2.08050 2.08682 1.50592 2.18902 2.04739 2.04614 1.96510 2.01546 2.08123 2.18626 2.07437 1.98480 2.22314 1.95304 2.09664 2.23313 1.94677 1.82285 1.81861 1.96962 1.94599 1.95062 2.14867 2.15785 1.97655 1.90364 1.89953 1.98310 1.87847 1.88972 1.90665 -3.11634 -0.01623 0.02517 -3.08941 2.45455 -0.63925 -0.64738 2.54201 -0.07746 3.04805 3.02449 -0.13318 0.01800 3.13782 0.00274 3.09861 -0.03073 3.08124 3.13413 -0.03709 -1.45542 2.78201 0.56974 1.66211 -0.38365 -2.59592 1.42379 -0.62104 -2.74958 -1.70162 2.53673 0.40820 0.00011 -0.00009 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00053 -0.00053 0.00002 -0.00010 0.00008 0.00010 -0.00002 -0.00002 -0.00004 0.00004 -0.00015 -0.00001 -0.00002 -0.00001 0.00008 -0.00004 0.00000 0.00002 0.00005 -0.00008 0.00005 0.00003 -0.00004 -0.00005 0.00009 -0.00004 -0.00008 0.00011 -0.00003 -0.00008 -0.00011 0.00020 -0.00012 -0.00017 -0.00022 0.00009 0.00024 0.00012 -0.00004 0.00017 -0.00013 0.00022 -0.00003 -0.00021 0.00008 0.00008 -0.00012 -0.00020 -0.00009 0.00017 -0.00003 -0.00110 -0.00123 -0.00111 -0.00124 0.00028 0.00050 0.00030 0.00051 0.00016 0.00009 -0.00002 0.00010 -0.00023 -0.00001 -0.00016 0.00006 0.00101 0.00125 0.00081 0.00093 0.00117 0.00073 0.00150 0.00130 0.00161 0.00128 0.00108 0.00140 0.00021 -0.00005 0.00005 0.00003 -0.00002 -0.00007 0.00001 0.00004 0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00027 -0.00019 -0.00007 -0.00012 0.00009 0.00007 -0.00015 -0.00012 0.00008 0.00004 -0.00003 0.00012 -0.00010 -0.00004 -0.00003 -0.00013 -0.00003 0.00017 0.00004 0.00011 -0.00019 0.00009 -0.00007 -0.00006 0.00012 -0.00001 0.00002 -0.00001 -0.00006 0.00016 -0.00040 -0.00006 0.00172 0.00146 0.00138 0.00112 -0.00054 -0.00058 -0.00020 -0.00024 -0.00044 -0.00007 0.00012 0.00036 0.00057 0.00020 0.00016 -0.00021 0.00136 0.00145 0.00128 0.00178 0.00187 0.00170 -0.00012 -0.00003 -0.00006 -0.00009 0.00000 -0.00003 0.00074 -0.00059 0.00007 -0.00006 0.00005 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00020 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 0.00003 0.00000 0.00005 0.00019 -0.00014 -0.00004 -0.00015 0.00004 0.00016 -0.00019 -0.00020 0.00020 0.00001 -0.00012 0.00001 0.00010 -0.00017 -0.00020 -0.00035 0.00006 0.00041 0.00016 0.00007 -0.00002 -0.00005 0.00015 -0.00009 -0.00009 0.00006 0.00010 -0.00013 -0.00026 0.00008 -0.00023 -0.00009 0.00062 0.00023 0.00027 -0.00012 -0.00026 -0.00008 0.00009 0.00027 -0.00028 0.00003 0.00009 0.00046 0.00034 0.00019 0.00001 -0.00015 0.00237 0.00269 0.00209 0.00271 0.00304 0.00243 0.00137 0.00126 0.00155 0.00119 0.00108 0.00137 3.62209 3.54940 3.37800 2.36596 2.63999 2.69066 1.93091 2.65656 2.47898 2.62518 2.81245 2.05619 2.07429 2.07449 2.88435 2.08888 2.08053 2.08681 1.50597 2.18921 2.04725 2.04610 1.96494 2.01550 2.08139 2.18607 2.07418 1.98500 2.22316 1.95292 2.09666 2.23323 1.94660 1.82265 1.81825 1.96967 1.94640 1.95078 2.14874 2.15783 1.97650 1.90380 1.89944 1.98301 1.87853 1.88982 1.90653 -3.11660 -0.01616 0.02494 -3.08950 2.45517 -0.63901 -0.64711 2.54189 -0.07772 3.04797 3.02459 -0.13291 0.01772 3.13785 0.00283 3.09907 -0.03038 3.08143 3.13414 -0.03724 -1.45305 2.78471 0.57183 1.66482 -0.38061 -2.59349 1.42516 -0.61978 -2.74803 -1.70043 2.53781 0.40957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000022 0.005326 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.021137e-07 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 2 3 4 4 4 5 5 6 6 8 9 9 10 11 11 11 9 7 8 10 7 10 13 6 7 8 9 12 14 15 11 16 17 18 1.9163 1.8786 1.7875 1.252 1.397 1.4238 1.0218 1.4058 1.3118 1.3892 1.4884 1.0881 1.0977 1.0978 1.5263 1.1054 1.101 1.1043 -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|-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 7 7 7 10 6 5 5 8 2 2 4 2 2 6 1 1 1 6 6 14 3 3 4 10 10 10 16 16 17 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 8 10 13 13 7 8 9 9 4 5 5 6 12 12 6 14 15 14 15 15 4 11 11 16 17 18 17 18 18 86.2827 125.4216 117.3065 117.2352 112.5918 115.4775 119.2458 125.2636 118.8528 113.7206 127.3768 111.9009 120.1288 127.9491 111.5417 104.4415 104.1984 112.8506 111.4969 111.7623 123.1097 123.6357 113.2478 109.0707 108.8351 113.6232 107.6284 108.2728 109.2432 -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 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 7 7 10 10 13 13 7 7 13 13 7 7 6 6 5 5 9 9 5 5 5 8 8 8 3 3 3 4 4 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 7 7 8 8 7 7 7 7 10 10 10 10 6 6 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 4 5 6 12 2 5 2 5 3 11 3 11 8 9 2 4 2 12 2 12 1 14 15 1 14 15 16 17 18 16 17 -178.5532 -0.93 1.4422 -177.0101 140.6354 -36.6261 -37.092 145.6466 -4.438 174.6403 173.2908 -7.6309 1.0312 179.7838 0.1569 177.537 -1.7605 176.5419 179.5725 -2.1251 -83.3892 159.3977 32.6438 95.2317 -21.9815 -148.7354 81.5773 -35.5831 -157.5391 -97.4954 145.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.5949999999999 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.908352 0.000000 5.822684 4.665611 0.000000 5.679947 2.621693 2.352966 0.000000 3.456411 2.584988 2.986371 2.409088 0.000000 2.694451 2.535747 4.362398 3.530778 1.381100 0.000000 4.473718 1.696718 3.010974 1.415096 1.287186 2.149248 0.000000 3.546390 1.714927 5.190781 3.731853 2.339735 1.379253 2.365694 0.000000 1.783396 3.981295 5.148821 4.834816 2.454330 1.476185 3.530534 2.541504 0.000000 6.181802 3.973394 1.226811 1.388981 3.018679 4.355047 2.514771 4.871580 5.430755 0.000000 7.634503 4.938833 2.381978 2.390246 4.479804 5.773055 3.768735 6.117596 6.916677 1.508094 0.000000 3.794401 2.459563 6.269159 4.763123 3.379942 2.223033 3.428611 1.081040 2.941152 5.941456 7.153364 0.000000 6.422040 2.605566 3.222266 1.017220 3.250917 4.181414 2.051015 4.067093 5.581549 2.077122 2.472403 5.000407 0.000000 2.357975 4.365019 6.110305 5.614309 3.327203 2.134648 4.252460 2.739629 1.094383 6.322452 7.783955 2.762048 6.272130 0.000000 2.356612 4.611874 4.817680 4.961931 2.595130 2.129215 3.821759 3.381378 1.094268 5.308483 6.811440 3.905231 5.817547 1.770076 0.000000 7.822301 4.995200 3.079172 2.669738 4.859063 6.076564 4.028230 6.287015 7.283769 2.142080 1.093705 7.281211 2.506642 8.165911 7.310233 0.000000 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1.00761 1.09465 0.79052 1.79367 1.79957 1.80615 0.21044 0.20927 0.20896 0.65357 0.73257 0.80808 0.30707 0.45037 0.80534 1.13250 0.85918 0.97891 0.84018 1.33021 1.06377 0.99667 0.40967 0.21254 0.34908 1.15913 0.83114 0.82703 0.70792 0.96022 0.99991 1.17312 0.10806 0.12579 0.46490 1.15972 0.83027 0.89275 0.72785 0.94114 1.11104 0.90094 -0.07008 0.18475 0.24659 1.17436 0.81411 0.77331 0.22961 0.86574 0.89925 0.83135 -0.21290 -0.07679 0.21381 1.17426 0.81412 0.77959 0.40346 0.87215 0.89731 0.87080 -0.00945 0.21151 0.23161 1.17427 0.81414 0.75178 0.65637 0.89332 0.91202 0.86453 0.20804 0.12385 0.29249 1.17424 0.81412 0.72314 0.86980 0.93211 0.93122 0.81953 0.19460 0.21693 0.10428 1.17449 0.81419 0.79384 0.21333 0.90813 0.85092 0.74738 0.08641 0.06465 0.14745 1.17415 0.81425 0.72732 0.71399 0.88194 0.95018 0.92936 0.16171 0.26776 0.19665 0.50745 0.19753 0.49794 0.17400 0.51272 0.22305 0.50795 0.19314 0.51007 0.25237 0.50710 0.21994 0.51053 0.25584 1.4696 5.6679 0.5468 5.8808 -67.7731 -82.1703 -78.4495 2.7293 -7.7578 -1.6092 8.3579 -6.0393 -2.3185 2.7293 -7.7578 -1.6092 114.2475 1.9306 21.3347 17.4981 28.7800 20.2667 25.6241 -8.8557 7.0019 7.1380 -2682.7220 -906.3675 -181.7485 -160.7755 -116.9128 -98.7314 -18.9733 -48.5283 -13.2386 -618.2096 -484.7679 -180.1706 -17.0649 -26.9900 -22.8536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.5949999999999 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.135996 0.000000 6.246747 4.582656 0.000000 5.774362 2.830805 2.354239 0.000000 3.530724 2.689348 3.045314 2.428465 0.000000 2.825282 2.641495 4.313314 3.617399 1.405780 0.000000 4.621934 1.878571 2.920026 1.396996 1.311817 2.261409 0.000000 3.714410 1.787523 5.058189 3.870500 2.363493 1.389172 2.507759 0.000000 1.916335 4.093550 5.148164 4.910653 2.497197 1.488392 3.640387 2.555887 0.000000 6.450032 4.098111 1.252047 1.423818 3.098918 4.429757 2.506898 4.945205 5.510247 0.000000 7.765146 5.210934 2.452401 2.464224 4.532220 5.874173 3.805824 6.295540 6.978797 1.526302 0.000000 3.961035 2.516299 6.113041 4.920361 3.407673 2.229988 3.579932 1.088096 2.939649 6.018527 7.354927 0.000000 6.389415 2.972176 3.232694 1.021797 3.249698 4.306100 2.074934 4.319222 5.669926 2.098318 2.546745 5.294711 0.000000 2.434429 4.476050 6.016620 5.746090 3.408530 2.165434 4.411432 2.749947 1.097681 6.398447 7.890728 2.733887 6.469402 0.000000 2.430939 4.738190 4.757751 5.027822 2.661070 2.148939 3.925881 3.400160 1.097780 5.343010 6.815536 3.907656 5.904019 1.817569 0.000000 7.766519 5.841937 2.919015 3.026448 4.842217 6.231884 4.291264 6.791559 7.219236 2.157326 1.105410 7.866059 3.093945 8.208143 7.010472 0.000000 8.543079 5.946439 2.652853 3.318379 5.244776 6.564755 4.585351 7.008438 7.614122 2.150979 1.100954 8.058514 3.488706 8.489675 7.345623 1.780773 0.000000 8.194769 5.072432 3.338815 2.590440 4.945216 6.200866 3.982642 6.400015 7.441052 2.213569 1.104296 7.410422 2.236073 8.308088 7.424009 1.790777 1.798043 0.000000 1.2825400 0.4221631 0.3452478 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= 135 135 135 135 135 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 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 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= 19165 LenC2= 3495 LenP2D= 11554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.75D-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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1274.66589720442 -1274.02390781293 0.641989391485 -1274.57111732860 -0.547209515670 -1274.92582259978 -0.354705271176 -1274.93701143745 -0.011188837668 -1274.95841703134 -0.021405593893 -1274.95978640902 -0.001369377681 -1274.96002112817 -0.000234719146 -1274.96012994806 -0.000108819894 -1274.96013112008 -0.000001172019 -1274.96020495843 -0.000073838353 -1274.96020476978 0.000000188657 -1274.96020499703 -0.000000227255 -1274.96020513659 -0.000000139554 -1274.96020516501 -0.000000028429 -1274.96020516586 -0.000000000850 -1274.96020516600 -0.000000000135 -1274.96020516600 -0.000000000005 -1274.96020516601 -0.000000000009 -1274.96020517 19 1.271834554120e+03 -4.530890197204e+03 1.224918090133e+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= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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. 5.78189630e-01 2.22990432e+00 2.15140743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017259716 -0.019707792 -0.035372034 -0.000308198 0.074579794 -0.014743826 -0.023488270 -0.035311440 0.009459697 -0.025333399 0.004203466 0.002222607 -0.012363179 -0.024604940 0.005604045 -0.019993591 -0.005664444 0.007550692 0.083024133 -0.024870496 -0.004354399 -0.035089168 -0.006551493 0.006223046 0.001380296 0.010526814 0.033069288 0.027396053 0.014955727 -0.006037675 0.007448770 0.002518444 -0.000877199 -0.003249148 0.000650570 0.000014934 0.007484530 0.001128067 -0.001021843 -0.003903734 0.002364449 0.000460915 0.003766080 -0.002140995 0.000763739 0.004236842 0.004251942 -0.006558223 0.000916987 -0.002851683 0.000367449 0.005334712 0.006524008 0.003228787 0.083024133 0.020615682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1274.98746965591 -1274.98752113270 -0.000051476788 -1274.98752042978 0.000000702917 -1274.98762196920 -0.000101539422 -1274.98762179456 0.000000174640 -1274.98762196462 -0.000000170061 -1274.98762211893 -0.000000154307 -1274.98762212964 -0.000000010708 -1274.98762213055 -0.000000000917 -1274.98762213062 -0.000000000068 -1274.98762213062 0.000000000004 -1274.98762213065 -0.000000000029 -1274.98762213 12 1.270760385226e+03 -4.485537632942e+03 1.203038064557e+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= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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. 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0.10606 -0.46102 0.13070 -0.95302 0.17989 -0.44015 0.98754 0.12081 -0.36791 0.39250 0.03680 -0.31286 -0.03024 -0.20741 0.03757 -0.06476 -0.26502 0.06845 -0.43619 -0.23972 -0.40753 -0.21496 -0.30266 -0.12894 0.19964 0.10936 -0.08352 -0.43708 -0.25729 -0.00788 -0.01493 0.01441 -0.24452 0.01890 0.13104 0.61124 -0.68175 -0.42842 0.36498 -0.75559 -0.32488 0.99244 -0.20181 0.03935 -1.19473 -1.19309 1.55640 -0.26307 0.42692 0.96166 0.10126 -0.00454 0.11797 0.18811 0.00084 0.00342 0.00637 -0.00434 0.00396 -0.01427 -0.04905 -0.03561 -0.04104 -0.03046 -0.04278 0.00195 -0.12758 -0.01031 -0.00548 0.00605 0.01390 -0.00972 -0.00730 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22403 0.97410 1.01240 1.08173 0.93177 1.79986 1.80182 1.78543 0.22824 0.22807 0.22929 0.87889 0.90403 0.69617 0.94011 0.97540 0.64175 0.74109 1.22728 0.97842 1.00729 1.09607 0.84231 1.79198 1.79749 1.80520 0.21127 0.21034 0.20988 0.62325 0.69486 0.78408 0.35082 0.53731 0.82974 1.13255 0.85914 0.98032 0.85315 1.29542 1.06264 1.01253 0.40735 0.28427 0.30194 1.15916 0.83114 0.82725 0.71255 0.95593 1.04549 1.11934 0.10718 0.22406 0.38404 1.15976 0.83031 0.89159 0.73751 0.92902 1.10797 0.89094 -0.04797 0.20278 0.26207 1.17441 0.81420 0.77299 0.24521 0.84593 0.89784 0.83069 -0.19318 -0.11912 0.21361 1.17446 0.81421 0.76850 0.46805 0.85921 0.83344 0.84007 0.00233 0.17611 0.23075 1.17442 0.81412 0.75180 0.68776 0.88224 0.89297 0.82793 0.22580 0.10047 0.29866 1.17441 0.81409 0.72728 0.87676 0.91904 0.94640 0.74006 0.18515 0.22191 0.11842 1.17462 0.81417 0.79751 0.24342 0.88537 0.79618 0.77332 0.08919 0.08796 0.11386 1.17419 0.81433 0.72712 0.71441 0.87091 0.93164 0.93716 0.15440 0.20960 0.23861 0.50488 0.21048 0.49155 0.18338 0.50979 0.22662 0.50520 0.20081 0.50175 0.23549 0.50366 0.23052 0.50993 0.27353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O N N C C C C C C H H H H H H H -0.076941 0.261315 -0.189320 -0.366141 0.036032 0.517429 -0.167112 -0.656172 -0.723516 0.224413 -0.772374 0.284640 0.325069 0.263586 0.293986 0.262756 0.265818 0.216531 0.00000 9.01679098e-01 1.68614688e+00 -4.44115121e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2918 4.2858 -0.1129 4.8614 -65.7680 -80.2093 -81.5573 1.5739 -14.0570 -0.9419 10.0769 -4.3644 -5.7125 1.5739 -14.0570 -0.9419 136.3755 -33.1099 3.5697 23.0558 16.2862 16.6784 28.0661 -12.2821 0.9024 8.3590 -2743.2555 -901.7928 -292.5523 -151.0108 -240.0668 -86.3659 -76.0824 -122.2952 -72.3004 -623.8406 -534.8253 -202.7447 -32.0315 -76.6560 -21.8368 0 -1274.9876221 3.643E-9 4.112E-5 7.4919297,-3.2448595,-4.2470703,1.1701621,-10.4510578,-0.700303 C01 [X(C6H7Cl1N2O1S1)] 0.9016791 1.6861469 -0.0444115 @ -0.000034337 -0.000026921 -0.000097817 0.000066456 -0.000070203 -0.000022696 0.000025199 -0.000015358 0.000007714 0.000005884 -0.000038331 0.000035772 -0.000003156 -0.000068878 -0.000012222 -0.000008436 0.000007100 -0.000041665 -0.000042436 0.000132023 0.000005189 -0.000029459 -0.000003589 0.000046923 0.000077842 0.000057636 0.000150356 -0.000014367 0.000043773 -0.000033113 -0.000008288 -0.000000626 -0.000010194 -0.000000249 -0.000011088 0.000003965 -0.000007471 0.000010441 0.000007227 -0.000008459 0.000004164 -0.000025470 -0.000016663 -0.000005941 -0.000011540 -0.000007190 0.000001073 -0.000002594 -0.000001640 -0.000005673 -0.000000781 0.000006770 -0.000009602 0.000000945 183.5949999999999 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000081963 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.5949999999999 0 1 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25400.inp" -scrdir="/scratch/" chk=000081963-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 000081963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000051 0.048180 0.013935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.827187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.7516261810 140 316 140 49 49 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 0 183.5949999999999 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.135996 0.000000 6.246746 4.582655 0.000000 5.774361 2.830804 2.354239 0.000000 3.530724 2.689348 3.045314 2.428464 0.000000 2.825282 2.641495 4.313315 3.617399 1.405781 0.000000 4.621933 1.878571 2.920027 1.396996 1.311817 2.261409 0.000000 3.714409 1.787524 5.058189 3.870500 2.363493 1.389172 2.507758 0.000000 1.916334 4.093550 5.148164 4.910653 2.497198 1.488392 3.640387 2.555886 0.000000 6.450031 4.098110 1.252047 1.423817 3.098917 4.429757 2.506898 4.945205 5.510247 0.000000 7.765146 5.210933 2.452401 2.464224 4.532220 5.874174 3.805824 6.295540 6.978798 1.526303 0.000000 3.961035 2.516299 6.113041 4.920361 3.407674 2.229987 3.579932 1.088097 2.939648 6.018527 7.354927 0.000000 6.389415 2.972175 3.232694 1.021798 3.249698 4.306101 2.074935 4.319223 5.669926 2.098317 2.546745 5.294711 0.000000 2.434429 4.476050 6.016620 5.746089 3.408531 2.165434 4.411432 2.749947 1.097681 6.398446 7.890728 2.733886 6.469402 0.000000 2.430939 4.738189 4.757750 5.027821 2.661070 2.148939 3.925881 3.400160 1.097781 5.343009 6.815535 3.907656 5.904018 1.817569 0.000000 7.766519 5.841936 2.919015 3.026448 4.842216 6.231884 4.291264 6.791559 7.219236 2.157326 1.105410 7.866059 3.093944 8.208142 7.010471 0.000000 8.543079 5.946439 2.652853 3.318379 5.244776 6.564756 4.585351 7.008438 7.614123 2.150979 1.100954 8.058515 3.488705 8.489675 7.345623 1.780773 0.000000 8.194769 5.072431 3.338815 2.590441 4.945216 6.200866 3.982642 6.400016 7.441052 2.213569 1.104296 7.410423 2.236073 8.308088 7.424009 1.790777 1.798043 0.000000 C6H7ClN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.5949999999999 AuxInfo=1/0/N:11,9,8,10,6,7,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:18ClSO1NN2C3C3C3CC3CHHHHHHH/rB:;;;;s5;s2s4s5;s2s6;s1s6;s3s4;s10;s8;s4;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.2825404 0.4221632 0.3452478 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= 19165 LenC2= 3495 LenP2D= 11554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.75D-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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1274.70646255781 -1274.12276528168 0.583697276122 -1274.63857939478 -0.515814113101 -1274.95587144371 -0.317292048929 -1274.96305245329 -0.007181009580 -1274.98515578427 -0.022103330982 -1274.98718485587 -0.002029071598 -1274.98750384752 -0.000318991645 -1274.98761081049 -0.000106962971 -1274.98761688575 -0.000006075262 -1274.98761821006 -0.000001324305 -1274.98765961746 -0.000041407408 -1274.98765968638 -0.000000068920 -1274.98765958328 0.000000103108 -1274.98765973225 -0.000000148973 -1274.98765974174 -0.000000009494 -1274.98765974208 -0.000000000334 -1274.98765974213 -0.000000000053 -1274.98765974215 -0.000000000025 -1274.98765974 19 1.270760174032e+03 -4.485537148327e+03 1.203037688372e+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= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. 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= 7.82D-15 1.75D-09 XBig12= 2.98D+02 1.04D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.82D-15 1.75D-09 XBig12= 1.41D+02 1.98D+00. 54 vectors produced by pass 2 Test12= 7.82D-15 1.75D-09 XBig12= 7.69D-01 1.28D-01. 54 vectors produced by pass 3 Test12= 7.82D-15 1.75D-09 XBig12= 9.22D-04 5.03D-03. 45 vectors produced by pass 4 Test12= 7.82D-15 1.75D-09 XBig12= 1.43D-07 3.60D-05. 6 vectors produced by pass 5 Test12= 7.82D-15 1.75D-09 XBig12= 1.46D-11 7.85D-07. 3 vectors produced by pass 6 Test12= 7.82D-15 1.75D-09 XBig12= 2.50D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.084 -3.544 113.976 -5.917 -2.846 70.740 237.356 2.644 264.738 -14.345 -18.979 132.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT473.400S 2017-06-13T03:25:14.000+02:00 -100.67942 -88.14003 -18.75672 -14.06779 -14.02398 -10.02896 -10.01801 -9.96616 -9.96381 -9.95404 -9.92074 -9.15789 -7.74127 -6.98390 -6.97001 -6.96978 -5.76286 -5.75886 -5.75293 -0.97431 -0.92213 -0.86937 -0.76613 -0.75256 -0.71196 -0.68398 -0.61910 -0.58489 -0.56769 -0.51450 -0.48553 -0.44685 -0.43061 -0.42531 -0.40128 -0.39653 -0.38916 -0.37751 -0.36470 -0.35860 -0.34606 -0.33435 -0.28456 -0.26727 -0.25125 -0.24666 -0.24500 -0.21930 -0.21874 -0.08905 -0.06027 -0.04411 -0.02484 0.02159 0.02850 0.04136 0.09490 0.10747 0.11639 0.13175 0.13352 0.14445 0.15000 0.15721 0.18955 0.19918 0.22191 0.23408 0.24300 0.24726 0.25273 0.27155 0.27718 0.30125 0.30373 0.31700 0.32868 0.33869 0.35834 0.36910 0.38915 0.40026 0.41372 0.43197 0.44230 0.47616 0.50422 0.51087 0.53071 0.55317 0.55994 0.57461 0.59959 0.61364 0.62624 0.64022 0.66213 0.71354 0.72086 0.74885 0.75499 0.77776 0.79046 0.80722 0.83999 0.84699 0.89009 0.91592 0.93633 0.97760 1.02022 1.05289 1.06112 1.08733 1.09604 1.18800 1.19755 1.20468 1.34990 1.41582 1.63474 5.06798 5.08846 5.17298 5.90998 5.91259 5.93010 7.35540 8.66061 22.33728 22.39190 22.42477 22.56701 22.58733 22.63785 31.44573 31.50469 41.52026 191.60416 217.53204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O N N C C C C C C H H H H H H H -0.076936 0.261269 -0.189288 -0.366099 0.036151 0.517497 -0.167305 -0.656143 -0.723561 0.224340 -0.772413 0.284669 0.325072 0.263601 0.293992 0.262775 0.265829 0.216548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S O N N C C C C C C -0.076936 0.261269 -0.189288 -0.041026 0.036151 0.517497 -0.167305 -0.371474 -0.165967 0.224340 -0.027261 0.00000 1.07270267e+00 1.51700629e+00 -4.53396621e-01 1.49083930e+02 -3.54393604e+00 1.13976342e+02 -5.91695594e+00 -2.84571651e+00 7.07395068e+01 -5.9361 0.0019 0.0030 0.0032 1.5025 10.1696 23.0243 41.7953 64.5761 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 22.7511 41.7648 64.5519 78.4299 99.6050 110.6216 259.8502 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