Gaussian 09 GINC-KIMIK2024 CBGUSER 000145668 EM64L-G09RevD.01 21-Jul-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 184.40789999999998 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31537.inp" -scrdir="/scratch/" chk=000145668.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 000145668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 8 15 6 7 8 7 10 11 12 13 9 14 1.7978 1.796 1.7937 1.4274 0.9724 1.4542 1.4543 1.4624 1.5009 1.082 1.0825 1.082 1.0827 1.5431 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 5 5 7 7 10 5 5 6 6 12 4 4 4 5 5 9 1 1 1 2 2 3 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 8 8 10 11 10 11 11 12 13 12 13 13 5 9 14 9 14 14 2 3 8 3 8 8 107.5512 110.4721 110.4295 115.6562 120.2241 117.8356 117.5339 115.1977 120.5931 115.4829 118.4862 117.6933 114.5869 110.0768 109.7005 104.7005 113.0803 111.8642 107.045 107.5895 108.2168 110.0519 108.6143 110.7149 111.5328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 8 8 6 6 6 7 7 7 10 10 11 11 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 5 9 14 10 11 12 13 4 9 14 4 9 14 12 13 12 13 1 2 3 1 2 3 1 2 3 -178.4015 -53.3578 61.2134 148.6677 2.9327 -3.8806 -148.6893 -55.8143 -178.8997 60.1485 -122.6493 114.2653 -6.6865 -144.8832 0.1455 0.0241 145.0528 56.7058 -62.1076 176.8231 179.9993 61.1859 -59.8834 -56.3549 -175.1683 63.7624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14400 LenC2= 2831 LenP2D= 9180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.05D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00641 0.01341 0.02468 0.03662 0.03894 0.04439 0.05070 0.05661 0.06186 0.07654 0.07782 0.09449 0.12261 0.12379 0.15025 0.16055 0.16726 0.17829 0.18077 0.18481 0.20095 0.21692 0.25169 0.26493 0.26982 0.28037 0.28108 0.29049 0.33655 0.33871 0.34084 0.35680 0.35703 0.35757 0.36068 0.38715 0.44893 0.53024 RFO step: Lambda=-7.57625973D-07. 1 2 3 0.00144693 0.00000159 0.00000000 0.00000143 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 3.59377 3.46078 3.51612 2.73581 1.87740 2.85385 2.85692 2.76644 2.87135 2.06546 2.07234 2.07512 2.06561 2.96175 2.12039 1.90473 2.00806 2.04198 1.99439 2.05432 2.10315 2.05761 2.00928 2.06255 1.99634 2.05195 2.10515 2.00729 1.85902 1.93981 1.92872 1.90777 1.99365 1.83630 1.89673 1.87785 1.86612 1.92629 1.97396 1.91935 -3.01497 -0.93850 1.09349 2.43376 -0.00467 -0.04005 -2.48863 -1.12594 3.05996 1.00831 -2.31306 1.87285 -0.17880 -2.61283 -0.00061 0.01180 2.62402 1.08031 -1.00673 3.11418 3.12732 1.04028 -1.12201 -1.00764 -3.09468 1.02622 0.00001 0.00019 -0.00008 0.00021 0.00009 -0.00003 -0.00001 0.00034 0.00005 0.00009 0.00006 0.00007 0.00008 -0.00002 0.00005 -0.00007 -0.00002 -0.00004 -0.00004 0.00010 0.00000 0.00006 -0.00007 0.00012 -0.00005 0.00009 -0.00002 -0.00008 -0.00011 0.00000 0.00005 0.00007 -0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00006 0.00006 -0.00006 -0.00003 0.00001 0.00002 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00000 -0.00003 0.00002 0.00005 0.00006 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00068 0.00029 -0.00031 0.00033 -0.00003 -0.00034 -0.00017 0.00060 0.00014 0.00015 0.00003 0.00011 0.00013 -0.00007 0.00012 -0.00006 -0.00020 -0.00012 -0.00026 0.00037 -0.00003 0.00028 -0.00022 0.00051 0.00000 0.00037 -0.00027 -0.00029 -0.00002 -0.00034 0.00031 0.00004 -0.00011 0.00010 -0.00014 0.00002 -0.00006 0.00015 -0.00012 0.00015 -0.00040 -0.00056 -0.00046 -0.00007 0.00017 -0.00030 -0.00048 -0.00025 0.00015 0.00007 -0.00033 0.00007 -0.00001 0.00008 -0.00039 0.00010 -0.00038 0.00013 0.00042 0.00019 -0.00007 0.00021 -0.00001 -0.00012 0.00016 -0.00006 0.00063 0.00028 -0.00031 0.00022 0.00016 0.00003 -0.00002 0.00048 -0.00006 0.00011 0.00013 0.00005 0.00011 -0.00006 0.00000 -0.00050 -0.00020 -0.00048 0.00057 0.00051 -0.00050 0.00027 -0.00040 0.00056 -0.00022 0.00044 -0.00011 -0.00041 -0.00103 0.00037 0.00010 0.00034 -0.00031 0.00059 0.00018 0.00019 0.00012 -0.00027 -0.00030 0.00013 -0.00233 -0.00235 -0.00133 0.00134 0.00059 -0.00034 -0.00006 -0.00221 -0.00224 -0.00303 -0.00197 -0.00200 -0.00278 0.00144 0.00117 -0.00001 -0.00028 -0.00018 -0.00030 0.00018 -0.00101 -0.00114 -0.00066 -0.00085 -0.00097 -0.00049 -0.00006 0.00057 -0.00062 0.00055 0.00013 -0.00030 -0.00019 0.00108 0.00009 0.00025 0.00016 0.00016 0.00024 -0.00013 0.00011 -0.00056 -0.00040 -0.00060 0.00031 0.00088 -0.00054 0.00056 -0.00062 0.00107 -0.00023 0.00081 -0.00039 -0.00070 -0.00105 0.00003 0.00041 0.00038 -0.00042 0.00069 0.00004 0.00020 0.00006 -0.00013 -0.00041 0.00027 -0.00274 -0.00291 -0.00179 0.00127 0.00076 -0.00064 -0.00054 -0.00246 -0.00209 -0.00296 -0.00229 -0.00193 -0.00279 0.00153 0.00078 0.00009 -0.00066 -0.00004 0.00012 0.00037 -0.00108 -0.00092 -0.00067 -0.00096 -0.00080 -0.00055 3.59371 3.46135 3.51550 2.73636 1.87753 2.85354 2.85672 2.76752 2.87143 2.06571 2.07250 2.07528 2.06585 2.96162 2.12050 1.90418 2.00766 2.04139 1.99471 2.05520 2.10261 2.05816 2.00866 2.06362 1.99611 2.05276 2.10476 2.00660 1.85797 1.93984 1.92913 1.90814 1.99324 1.83698 1.89677 1.87806 1.86618 1.92616 1.97355 1.91962 -3.01771 -0.94140 1.09170 2.43503 -0.00391 -0.04069 -2.48917 -1.12840 3.05787 1.00535 -2.31535 1.87092 -0.18160 -2.61130 0.00017 0.01189 2.62336 1.08027 -1.00661 3.11455 3.12623 1.03935 -1.12267 -1.00861 -3.09549 1.02567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000074 0.003993 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.829474e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 8 15 6 7 8 7 10 11 12 13 9 14 1.9017 1.8314 1.8606 1.4477 0.9935 1.5102 1.5118 1.4639 1.5195 1.093 1.0966 1.0981 1.0931 1.5673 1.1221 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 6 7 5 5 7 7 10 5 5 6 6 12 4 4 4 5 5 9 1 1 1 2 2 3 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 8 8 10 11 10 11 11 12 13 12 13 13 5 9 14 9 14 14 2 3 8 3 8 8 109.1333 115.0536 116.9969 114.2704 117.7041 120.5013 117.8923 115.1233 118.1752 114.3817 117.5681 120.6162 115.0094 106.514 111.1429 110.5075 109.307 114.2278 105.2121 108.6749 107.593 106.9208 110.3681 113.0998 109.9706 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 15 15 15 8 8 8 8 6 6 6 7 7 7 10 10 11 11 4 4 4 5 5 5 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 5 9 14 10 11 12 13 4 9 14 4 9 14 12 13 12 13 1 2 3 1 2 3 1 2 -172.7453 -53.772 62.6524 139.4441 -0.2677 -2.2945 -142.588 -64.5118 175.3226 57.772 -132.5283 107.3061 -10.2445 -149.704 -0.0348 0.676 150.3452 61.8975 -57.6813 178.4292 179.1821 59.6034 -64.2862 -57.7336 -177.3124 -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 = 0.0001|-DE/DX = -0.0001|-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 0 184.40789999999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.899836 0.000000 2.909600 2.915399 0.000000 3.023188 3.096597 4.032869 0.000000 4.083482 3.166269 3.168719 2.368394 0.000000 5.131037 4.470562 4.497189 2.767254 1.454239 0.000000 4.918863 4.471408 3.575555 3.417288 1.454296 1.500876 0.000000 2.741474 2.750872 2.762340 1.427368 1.462446 2.396085 2.395514 0.000000 1.797800 1.795972 1.793731 2.429730 2.507851 3.791377 3.477551 1.543115 0.000000 6.043278 4.962458 5.274071 3.539977 2.155963 1.082028 2.222614 3.322152 4.604742 0.000000 5.100097 4.927954 4.997213 2.524656 2.207130 1.082483 2.219568 2.548657 4.083465 1.827533 0.000000 4.742155 4.929611 3.537652 3.627438 2.210708 2.229862 1.081961 2.554604 3.588494 3.109614 2.517333 0.000000 5.740637 4.962053 3.920251 4.387719 2.154564 2.221556 1.082713 3.321146 4.169282 2.509294 3.101826 1.821463 0.000000 2.854806 3.701584 2.950978 2.010909 2.132219 2.679760 2.408058 1.099826 2.141442 3.741426 2.570764 2.083628 3.419226 0.000000 2.478163 3.318827 4.194295 0.972426 3.198831 3.659580 4.157352 1.954514 2.526585 4.487200 3.295023 4.175837 5.161627 2.245050 0.000000 1.3362463 0.7761773 0.7013778 -10.07435 -10.02040 -9.93462 -9.93248 -9.22026 -9.20914 -9.19802 -7.04608 -7.03547 -7.03225 -7.03152 -7.02470 -7.02067 -7.02049 -7.00943 -7.00916 -0.99447 -0.92981 -0.88862 -0.78651 -0.77372 -0.70573 -0.60366 -0.57565 -0.55049 -0.50284 -0.48764 -0.48208 -0.44497 -0.42726 -0.41184 -0.34946 -0.34066 -0.32820 -0.32463 -0.31905 -0.31077 -0.29664 -0.28602 -0.27635 -0.26801 -0.25256 -0.21070 -0.06635 -0.03292 -0.02764 0.04418 0.06595 0.07595 0.09561 0.10065 0.12389 0.13974 0.15989 0.16697 0.20752 0.22644 0.25369 0.26259 0.27940 0.29504 0.30350 0.33725 0.35771 0.36734 0.38893 0.39975 0.41156 0.42870 0.46065 0.48466 0.54715 0.57889 0.58346 0.59025 0.61825 0.64687 0.66198 0.67860 0.71280 0.71976 0.73693 0.75816 0.79126 0.83448 0.84702 0.87670 0.91092 0.94223 0.96224 0.97819 1.02109 1.03789 1.08405 1.11558 1.16824 1.24092 1.25732 1.47838 1.69644 5.84867 5.85573 5.86893 5.87016 5.88072 5.89118 5.89262 5.89745 5.90701 8.56416 8.74546 8.75658 22.39790 22.47363 22.54126 22.59950 31.50660 41.49669 217.44011 217.64198 217.65041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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0.32699 -0.39620 0.07751 0.45479 0.76964 -0.21721 0.53491 0.25419 0.16437 0.08939 0.17860 0.05968 -0.64738 -0.00449 0.01046 0.01073 -0.01015 0.00792 0.00545 -0.00902 -0.00052 -0.00874 0.01504 0.00247 -0.02995 0.00549 -0.01014 -0.00380 0.00413 -0.00190 -0.02761 0.00279 0.00126 -0.00566 0.00006 0.00003 0.00000 0.00073 0.00070 -0.00018 0.00083 0.00050 0.00066 0.00174 0.00102 -0.00001 0.00021 0.00037 0.00169 -0.00065 -0.00025 -0.00033 -0.00008 -0.00008 0.00023 -0.00228 -0.01940 -0.00039 0.00588 -0.00108 -0.03282 0.00140 -0.03183 0.05495 0.09523 0.02247 -0.06850 0.03208 0.00990 -0.04070 0.02776 0.08118 0.01932 -0.00040 -0.04442 0.00410 0.04829 -0.00311 0.00195 -0.00409 -0.01673 0.01084 -0.01856 -0.04524 -0.12585 1.02593 0.61081 -0.12524 -0.12123 -0.81810 0.46464 -0.05168 -0.74858 -0.50734 -0.12255 0.03381 0.19568 -0.03121 0.01750 -0.15352 -0.06861 0.08651 -0.42766 0.06923 0.05871 0.43602 0.08733 -0.09276 -0.67808 -0.31103 0.19349 0.08442 0.07304 -0.08237 -0.01376 -0.07293 0.03240 -0.11394 -0.47687 0.13751 -0.15439 0.59180 0.23807 0.00905 0.07274 -1.22314 -0.85857 1.15249 -0.78156 -0.66645 -0.48207 0.71549 0.25396 0.16285 -0.20179 0.00618 0.11230 -0.32196 0.15216 0.06143 0.01486 -0.10669 0.09055 -0.00349 -0.04284 0.08233 -0.01997 -0.09803 -0.10184 -0.06701 0.05591 -0.02680 -0.03765 -0.01688 0.01396 -0.03590 -0.02913 -0.02121 -0.01472 0.00890 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97473 1.01083 1.09001 0.90663 1.79253 1.79885 1.79638 0.22803 0.22729 0.22764 0.79469 0.87752 0.84476 0.73213 0.82478 0.76591 0.74386 1.22398 0.97477 1.01088 1.09433 0.90085 1.80227 1.80252 1.78259 0.22689 0.22692 0.22916 0.92297 0.92551 0.66507 0.90630 0.89489 0.48220 0.74386 1.22398 0.97468 1.01103 1.09259 0.90037 1.80317 1.78149 1.80288 0.22679 0.22911 0.22694 0.93413 0.65246 0.92950 0.93167 0.46048 0.91280 1.13230 0.85946 0.94552 0.90366 1.19457 0.98732 1.28145 0.38039 0.24465 0.44896 1.15972 0.83030 0.87551 0.81385 0.86572 0.97058 1.11542 -0.01300 0.14205 0.27947 1.17420 0.81427 0.75310 0.57728 0.83262 0.90155 0.94955 0.10051 0.10967 0.20451 1.17420 0.81426 0.75254 0.57549 0.87089 0.89615 0.91962 0.13973 0.12568 0.19063 1.17446 0.81409 0.75197 0.47858 0.85073 0.74956 0.93395 -0.03605 0.00750 0.22277 1.17471 0.81354 0.71292 1.00574 0.87933 0.79595 0.79093 0.20621 0.24021 0.19503 0.51964 0.22582 0.51574 0.23272 0.51940 0.25221 0.51961 0.22336 0.51995 0.25264 0.49126 0.15666 -1.4593 0.1621 2.8479 3.2041 -70.9503 -73.5745 -73.5074 3.4987 -0.4185 1.9339 1.7271 -0.8971 -0.8300 3.4987 -0.4185 1.9339 -114.9455 20.8574 3.4611 -29.4036 9.5545 -1.8981 -32.0383 10.9830 7.4363 2.0412 -1371.5085 -543.6662 -398.9053 14.6127 24.4623 28.5938 14.1423 -9.8397 0.0770 -315.4336 -292.2830 -161.0012 5.4606 4.8095 8.2431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.40789999999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.033298 0.000000 3.036063 3.031157 0.000000 3.131195 3.180184 4.126461 0.000000 4.126869 3.172251 3.176364 2.333216 0.000000 5.301015 4.596711 4.501101 2.913590 1.510191 0.000000 5.082698 4.470284 3.495063 3.582093 1.511816 1.519451 0.000000 2.794283 2.839459 2.812541 1.447729 1.463936 2.509223 2.537328 0.000000 1.901743 1.831368 1.860650 2.487803 2.473199 3.868637 3.508325 1.567291 0.000000 6.148986 4.998306 5.296966 3.549642 2.198243 1.092994 2.277986 3.378278 4.626222 0.000000 5.303750 5.143576 4.985680 2.776807 2.241244 1.096636 2.251744 2.663753 4.201291 1.847981 0.000000 4.943255 4.964295 3.386580 3.876243 2.249255 2.249211 1.098104 2.716142 3.644446 3.175901 2.540704 0.000000 5.821034 4.796335 3.759247 4.485543 2.201084 2.279310 1.093074 3.414668 4.099070 2.630895 3.180052 1.848120 0.000000 2.865745 3.783035 2.916273 2.119698 2.179515 2.828290 2.639019 1.122061 2.153673 3.866492 2.688274 2.350840 3.627289 0.000000 2.596944 3.385768 4.345624 0.993479 3.202873 3.847132 4.395460 2.006431 2.620198 4.531102 3.586961 4.526738 5.325089 2.402638 0.000000 1.2475658 0.7472765 0.6732787 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14400 LenC2= 2821 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1665.31041016401 -1662.72345633130 2.586953832706 -1665.27855871866 -2.555102387361 -1665.44133406221 -0.162775343548 -1665.45476793087 -0.013433868662 -1665.46178923503 -0.007021304156 -1665.46209799195 -0.000308756924 -1665.46213665790 -0.000038665952 -1665.46213770733 -0.000001049425 -1665.46238513599 -0.000247428663 -1665.46238537554 -0.000000239550 -1665.46238537390 0.000000001639 -1665.46238540033 -0.000000026426 -1665.46238540303 -0.000000002698 -1665.46238540310 -0.000000000072 -1665.46238540314 -0.000000000041 -1665.46238540314 0.000000000005 -1665.46238540 17 1.661114984194e+03 -5.472355628540e+03 1.382960477056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74125471e-01 6.37604814e-02 1.12046546e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 7 6 6 6 6 1 1 1 1 1 1 0.021697925 0.016560798 0.025050475 0.003764975 0.006280463 -0.026376438 -0.003792657 -0.028639551 0.006841377 -0.015228564 0.011756520 -0.020317159 0.046618430 0.009976088 -0.012476129 -0.032426355 0.008092421 0.004174569 -0.028540693 -0.025769320 0.004999532 0.007578205 0.003541699 0.007518261 -0.014864868 -0.003792713 -0.014834029 -0.003615294 0.003698142 -0.006808646 0.001896770 0.007981945 0.003715648 0.003795585 -0.001319845 0.009153275 -0.000701985 -0.008226038 -0.002007772 0.000911602 -0.011434437 0.013210619 0.012906925 0.011293829 0.008156417 0.046618430 0.015222577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1665.47991524405 -1665.48013729226 -0.000222048213 -1665.48013369058 0.000003601681 -1665.48014082056 -0.000007129976 -1665.48029777147 -0.000156950910 -1665.48029768914 0.000000082327 -1665.48029790884 -0.000000219696 -1665.48029809589 -0.000000187052 -1665.48029811600 -0.000000020110 -1665.48029811636 -0.000000000357 -1665.48029811643 -0.000000000075 -1665.48029811643 0.000000000001 -1665.48029812 12 1.660345849830e+03 -5.433564465529e+03 1.364213723984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.730534 -100.729194 -100.724709 -18.791344 -14.024205 -10.081547 -10.026711 -9.943875 -9.941635 -9.209184 -9.207898 -9.203351 -7.035160 -7.034393 -7.030230 -7.021507 -7.020852 -7.019628 -7.019527 -7.014982 -7.014581 -0.977547 -0.898996 -0.857657 -0.769135 -0.768097 -0.704903 -0.601486 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34.803463 57.405954 57.402933 57.388318 57.379360 80.073014 105.849732 561.634904 561.821674 561.839397 1.660345849830D+03 PT416.400S 2017-07-21T14:35:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O N C C C C H H H H H H 0.139442 0.184034 0.162060 -0.378299 -0.039614 -0.417262 -0.459200 0.052428 -0.814568 0.254543 0.251536 0.228389 0.257025 0.227406 0.352080 0.00000 -10.08155 -10.02671 -9.94388 -9.94163 -9.20918 -9.20790 -9.20335 -7.03516 -7.03439 -7.03023 -7.02151 -7.02085 -7.01963 -7.01953 -7.01498 -7.01458 -0.97755 -0.89900 -0.85766 -0.76913 -0.76810 -0.70490 -0.60149 -0.57139 -0.54212 -0.49857 -0.47490 -0.46816 -0.43519 -0.41467 -0.40695 -0.34836 -0.33343 -0.32322 -0.31954 -0.31041 -0.30652 -0.29169 -0.28388 -0.27917 -0.27095 -0.25534 -0.20946 -0.09729 -0.05880 -0.04037 0.03332 0.05551 0.06655 0.07899 0.09269 0.11274 0.13449 0.14068 0.15882 0.20292 0.21865 0.24379 0.25553 0.27379 0.29295 0.29971 0.32694 0.34777 0.35965 0.36692 0.38616 0.39961 0.41391 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0.06444 -0.04174 -0.00030 -0.23774 -0.46918 0.01862 -0.20203 0.74334 0.01630 -0.12383 -0.17875 -0.97896 -1.15882 0.79694 -0.77483 -0.14975 0.92085 0.28966 0.26148 0.11473 -0.20080 0.05487 0.03525 -0.33682 0.09096 0.03896 0.06062 0.01101 0.09793 -0.01650 0.00710 -0.00517 0.01385 -0.14214 -0.10164 -0.04975 0.05406 -0.02342 -0.03064 -0.00438 0.00524 -0.03745 -0.03067 -0.02081 -0.01001 0.00972 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22397 0.97487 1.01123 1.09067 0.91518 1.79208 1.79837 1.79614 0.22853 0.22776 0.22807 0.78315 0.86626 0.83670 0.76091 0.85635 0.80952 0.74388 1.22396 0.97495 1.01085 1.09890 0.90341 1.80237 1.80273 1.78140 0.22697 0.22700 0.22930 0.92296 0.92687 0.64875 0.91373 0.91343 0.49496 0.74387 1.22397 0.97483 1.01123 1.09468 0.90647 1.80301 1.78157 1.80200 0.22703 0.22938 0.22725 0.92936 0.64956 0.91542 0.94284 0.51529 0.91604 1.13237 0.85941 0.94994 0.91066 1.16920 0.97630 1.29158 0.38081 0.25143 0.46479 1.15980 0.83030 0.87400 0.82863 0.84868 0.94676 1.11764 0.00651 0.15885 0.31859 1.17432 0.81430 0.75378 0.59314 0.79672 0.88896 0.95041 0.10349 0.09949 0.20444 1.17432 0.81431 0.75215 0.60050 0.83315 0.87454 0.93006 0.14209 0.10096 0.19749 1.17454 0.81416 0.75291 0.50272 0.83499 0.74092 0.92705 -0.01300 0.01118 0.22157 1.17501 0.81344 0.72901 0.96933 0.83120 0.75889 0.75483 0.18312 0.21977 0.18636 0.51417 0.23594 0.51145 0.25124 0.51218 0.26284 0.51399 0.23215 0.50746 0.26395 0.47958 0.16833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O N C C C C H H H H H H 0.056374 0.153589 0.106190 -0.386492 -0.089767 -0.379047 -0.419571 0.032964 -0.620958 0.249888 0.237312 0.224976 0.253860 0.228590 0.352092 0.00000 -7.02069615e-01 5.37217907e-02 9.60054593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7845 0.1365 2.4402 3.0262 -71.5091 -72.8353 -73.4943 3.9970 -1.1400 1.9672 1.1038 -0.2224 -0.8814 3.9970 -1.1400 1.9672 -115.8722 25.9195 -3.3246 -28.8361 12.0455 -4.8652 -32.4619 10.6960 5.1010 1.3698 -1416.4045 -573.1729 -420.4571 3.4137 13.4875 32.2965 14.9617 -19.4542 3.6531 -326.9378 -300.3178 -171.8841 7.3769 3.3600 5.8777 0 -1665.4802981 9.071E-9 1.479E-4 0.8206501,-0.1653705,-0.6552796,2.9716805,-0.8475303,1.462546 C01[X(C4H6Cl3N1O1)] -0.7020696 0.0537218 0.9600546 @ 0.000003253 0.000029661 -0.000003284 0.000014764 0.000042408 -0.000191456 0.000016939 0.000078223 -0.000052557 -0.000124506 0.000174619 -0.000239910 -0.000368431 -0.000027743 -0.000339745 0.000218551 -0.000075006 0.000082784 0.000119679 0.000185949 0.000074765 0.000422815 -0.000124408 0.000339831 -0.000063900 -0.000138019 0.000223837 -0.000089942 0.000025046 -0.000035686 -0.000098062 0.000084500 0.000002956 -0.000036541 -0.000159255 0.000039942 -0.000018346 -0.000074769 -0.000043344 -0.000051126 -0.000034862 0.000040448 0.000054851 0.000013655 0.000101418 184.40789999999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145668 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.40789999999998 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30915.inp" -scrdir="/scratch/" chk=000145668-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000424 0.000155 0.039627 0.015885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.725042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.5246365231 126 276 126 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.40789999999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.033298 0.000000 3.036063 3.031157 0.000000 3.131195 3.180184 4.126461 0.000000 4.126869 3.172251 3.176364 2.333217 0.000000 5.301015 4.596710 4.501101 2.913591 1.510191 0.000000 5.082698 4.470284 3.495063 3.582093 1.511817 1.519450 0.000000 2.794282 2.839459 2.812541 1.447729 1.463936 2.509223 2.537328 0.000000 1.901742 1.831368 1.860650 2.487803 2.473199 3.868637 3.508326 1.567291 0.000000 6.148986 4.998307 5.296967 3.549643 2.198244 1.092994 2.277987 3.378278 4.626223 0.000000 5.303749 5.143576 4.985680 2.776807 2.241243 1.096636 2.251743 2.663753 4.201291 1.847980 0.000000 4.943255 4.964296 3.386581 3.876244 2.249256 2.249211 1.098104 2.716142 3.644446 3.175902 2.540703 0.000000 5.821034 4.796334 3.759247 4.485543 2.201083 2.279309 1.093074 3.414668 4.099071 2.630895 3.180052 1.848120 0.000000 2.865745 3.783034 2.916273 2.119698 2.179515 2.828290 2.639019 1.122061 2.153673 3.866492 2.688273 2.350840 3.627290 0.000000 2.596945 3.385768 4.345624 0.993479 3.202872 3.847132 4.395460 2.006431 2.620198 4.531102 3.586961 4.526738 5.325089 2.402638 0.000000 C4H6Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.40789999999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15ClClClONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 1.2475660 0.7472766 0.6732787 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 14400 LenC2= 2821 LenP2D= 9104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1665.33125623325 -1664.34547043946 0.985785793785 -1665.22397478143 -0.878504341966 -1665.46776448848 -0.243789707047 -1665.47008825126 -0.002323762778 -1665.47930542039 -0.009217169139 -1665.47988937026 -0.000583949867 -1665.48010832025 -0.000218949985 -1665.48012169842 -0.000013378180 -1665.48012510963 -0.000003411207 -1665.48030396151 -0.000178851877 -1665.48030418663 -0.000000225119 -1665.48030408755 0.000000099081 -1665.48030425660 -0.000000169051 -1665.48030426110 -0.000000004505 -1665.48030426138 -0.000000000274 -1665.48030426141 -0.000000000029 -1665.48030426143 -0.000000000020 -1665.48030426 18 1.660345867064e+03 -5.433564674781e+03 1.364213866933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040832. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.80D-15 2.08D-09 XBig12= 1.15D+02 4.10D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.80D-15 2.08D-09 XBig12= 2.00D+01 6.57D-01. 45 vectors produced by pass 2 Test12= 7.80D-15 2.08D-09 XBig12= 2.71D-01 8.65D-02. 45 vectors produced by pass 3 Test12= 7.80D-15 2.08D-09 XBig12= 6.17D-04 3.30D-03. 38 vectors produced by pass 4 Test12= 7.80D-15 2.08D-09 XBig12= 1.89D-07 5.27D-05. 4 vectors produced by pass 5 Test12= 7.80D-15 2.08D-09 XBig12= 1.96D-11 5.01D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 2.08D-09 XBig12= 1.20D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.181 -6.321 84.088 -5.365 -1.358 73.817 134.741 -15.918 157.258 -14.769 -6.690 139.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.700S 2017-07-21T14:37:12.000+02:00 -100.73053 -100.72919 -100.72471 -18.79134 -14.02421 -10.08154 -10.02671 -9.94388 -9.94164 -9.20918 -9.20789 -9.20335 -7.03516 -7.03438 -7.03023 -7.02151 -7.02085 -7.01962 -7.01952 -7.01498 -7.01458 -0.97755 -0.89900 -0.85765 -0.76913 -0.76810 -0.70490 -0.60149 -0.57139 -0.54212 -0.49857 -0.47491 -0.46816 -0.43519 -0.41467 -0.40695 -0.34836 -0.33342 -0.32321 -0.31954 -0.31041 -0.30652 -0.29169 -0.28388 -0.27916 -0.27095 -0.25534 -0.20946 -0.09729 -0.05880 -0.04037 0.03332 0.05551 0.06654 0.07899 0.09269 0.11275 0.13449 0.14068 0.15882 0.20291 0.21864 0.24379 0.25552 0.27379 0.29295 0.29971 0.32694 0.34777 0.35964 0.36693 0.38616 0.39959 0.41390 0.44572 0.48387 0.55259 0.57710 0.58693 0.59228 0.62018 0.64331 0.66123 0.68284 0.72050 0.72897 0.73562 0.76505 0.78900 0.83165 0.85090 0.86729 0.89928 0.93486 0.94571 0.96278 1.01013 1.02156 1.06696 1.10384 1.13524 1.22658 1.23825 1.44901 1.67074 5.84652 5.84865 5.86511 5.87472 5.89154 5.89478 5.89557 5.90271 5.90602 8.55199 8.70975 8.72800 22.37806 22.45125 22.52238 22.58125 31.49268 41.48438 217.42356 217.59300 217.61281 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O N C C C C H H H H H H 0.056353 0.153583 0.106198 -0.386485 -0.089750 -0.379060 -0.419585 0.032921 -0.620934 0.249899 0.237320 0.224995 0.253863 0.228592 0.352090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl O N C C C C 0.056353 0.153583 0.106198 -0.034395 -0.089750 0.108159 0.059273 0.261514 -0.620934 0.00000 -6.84212825e-01 -1.19967573e-02 -9.74269530e-01 9.01807184e+01 -6.32075514e+00 8.40881773e+01 -5.36547832e+00 -1.35775252e+00 7.38169462e+01 -7.0188 0.0014 0.0020 0.0024 7.4305 8.9471 51.9949 66.1016 126.8073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7841 66.0693 126.8047 168.7592 204.9797 242.5700 252.9030 267.1606 306.9442 338.5736 347.6372 367.3248 515.1385 607.9921 661.7453 744.6970 761.9602 821.7333 826.3047 969.1635 973.2110 1009.1253 1046.3152 1071.4397 1088.0032 1119.9473 1145.3429 1212.0280 1277.3798 1302.0993 1355.2996 1461.0774 1477.6102 2851.3733 3070.6899 3088.2657 3185.1036 3202.9016 3529.3672 3.0485 6.4806 5.9143 14.7263 7.7481 12.3444 6.0955 6.2331 5.2343 2.1263 1.6848 14.0861 5.6200 6.1188 8.2147 4.0757 1.9357 3.1585 3.7576 2.2983 1.4024 4.0375 3.0906 1.2743 1.3079 1.6029 1.4759 1.3672 2.1330 1.1735 1.6235 1.0804 1.1724 1.0806 1.0543 1.0590 1.1153 1.1162 1.0654 0.0048 0.0167 0.0560 0.2471 0.1918 0.4280 0.2297 0.2621 0.2906 0.1436 0.1200 1.1198 0.8787 1.3326 2.1195 1.3317 0.6621 1.2566 1.5116 1.2719 0.7826 2.4224 1.9935 0.8619 0.9122 1.1845 1.1407 1.1833 2.0506 1.1723 1.7570 1.3589 1.5081 5.1763 5.8569 5.9506 6.6664 6.7466 7.8188 3.8714 1.0233 0.8281 0.2828 0.4002 1.1031 3.0621 2.8068 8.4632 68.2720 96.2811 8.6821 5.8059 76.7171 133.3115 85.1162 76.8770 15.2665 15.9687 28.9061 40.5763 67.1893 24.5234 8.5122 14.8081 10.4907 0.4051 74.2859 37.7986 16.7230 97.7983 5.9954 5.0098 55.5181 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