Gaussian 09 GINC-KIMIK2031 CBGUSER 000035138 EM64L-G09RevD.01 8-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 125.5159 0 1 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29507.inp" -scrdir="/scratch/" chk=000035138.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 000035138 1 2 3 4 5 6 7 8 9 10 11 12 35 14 14 14 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 5 6 6 7 8 6 5 7 5 8 7 8 6 9 10 11 12 1.7781 1.3429 1.3427 1.3427 1.3428 1.3429 1.3428 1.491 1.0944 1.0944 1.0829 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 2 2 3 1 1 1 5 5 9 2 2 4 3 3 4 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 8 3 6 6 5 9 10 9 10 10 4 11 11 4 12 12 113.3662 113.3671 113.3676 126.6363 116.684 116.6797 110.7129 108.0094 108.0161 110.916 110.912 108.1574 126.6301 116.6804 116.6895 126.6327 116.6781 116.6892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 8 8 7 7 2 2 2 3 3 3 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 5 5 8 8 7 7 8 8 6 6 6 6 6 6 3 6 4 11 2 6 4 12 2 11 3 12 1 9 10 1 9 10 0.0093 179.9845 0.0019 -179.996 -0.0149 -179.9902 0.0107 179.9974 -0.0054 179.9926 -0.0016 -179.9883 -90.0034 150.1044 29.8945 89.9743 -29.9178 -150.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 12 12 12 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= 1830 NPrTT= 9224 LenC2= 1743 LenP2D= 6448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.94D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00885 0.01753 0.02393 0.02449 0.02449 0.02451 0.04516 0.05412 0.07745 0.15372 0.16000 0.16000 0.16004 0.17534 0.22772 0.23108 0.24116 0.25000 0.29008 0.34052 0.34312 0.34509 0.35642 0.36097 0.51631 0.51789 0.55655 0.56575 0.56586 0.56807 RFO step: Lambda=-1.05862910D-05. 1 2 3 0.00244518 0.00001313 0.00000000 0.00001641 0.00000984 0.00000984 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.58329 2.59611 2.58108 2.59611 2.58109 2.58692 2.58692 2.83530 2.07234 2.07234 2.06734 2.06734 2.00534 2.00534 1.99306 2.17430 2.05443 2.05444 1.89785 1.84033 1.84033 1.94775 1.94774 1.98152 2.19394 2.04594 2.04325 2.19394 2.04594 2.04325 -0.02312 3.12411 -0.00118 -3.13127 0.02306 -3.12417 0.00131 3.13112 0.02202 -3.13106 -0.02209 3.13127 -1.57347 2.68698 0.44926 1.57337 -0.44937 -2.68708 -0.00014 -0.00042 -0.00017 -0.00042 -0.00018 -0.00037 -0.00037 0.00003 0.00011 0.00011 -0.00001 -0.00001 0.00020 0.00020 0.00014 -0.00019 0.00009 0.00009 0.00014 0.00013 0.00013 -0.00007 -0.00007 -0.00021 -0.00017 0.00009 0.00009 -0.00017 0.00009 0.00009 0.00008 -0.00024 0.00025 -0.00058 -0.00008 0.00025 -0.00026 0.00059 -0.00054 0.00030 0.00054 -0.00031 0.00015 -0.00005 0.00035 -0.00015 -0.00035 0.00005 -0.00571 0.00020 0.00028 0.00019 0.00029 0.00013 0.00012 0.00087 0.00049 0.00049 -0.00001 -0.00001 -0.00044 -0.00044 -0.00048 0.00044 -0.00025 -0.00024 0.00271 0.00207 0.00207 -0.00223 -0.00223 -0.00166 0.00054 -0.00047 -0.00009 0.00054 -0.00048 -0.00008 0.00446 -0.00513 0.00243 -0.00916 -0.00440 0.00519 -0.00255 0.00928 -0.00834 0.00323 0.00841 -0.00341 0.00444 0.00156 0.00732 -0.00447 -0.00736 -0.00159 0.00201 -0.00092 -0.00056 -0.00092 -0.00056 -0.00076 -0.00075 -0.00032 -0.00004 -0.00004 -0.00006 -0.00005 0.00099 0.00099 0.00097 -0.00093 0.00047 0.00046 -0.00093 0.00060 0.00060 0.00088 0.00088 -0.00205 -0.00101 0.00067 0.00037 -0.00101 0.00067 0.00037 -0.00190 0.00056 0.00178 -0.00143 0.00190 -0.00055 -0.00180 0.00146 -0.00162 0.00158 0.00163 -0.00163 -0.00112 -0.00179 -0.00045 0.00117 0.00050 0.00184 -0.00370 -0.00073 -0.00028 -0.00073 -0.00028 -0.00063 -0.00063 0.00055 0.00045 0.00045 -0.00006 -0.00006 0.00054 0.00054 0.00049 -0.00047 0.00024 0.00024 0.00178 0.00267 0.00267 -0.00134 -0.00133 -0.00369 -0.00046 0.00021 0.00029 -0.00045 0.00021 0.00030 0.00256 -0.00457 0.00420 -0.01060 -0.00249 0.00464 -0.00434 0.01075 -0.00996 0.00481 0.01004 -0.00503 0.00332 -0.00025 0.00688 -0.00331 -0.00688 0.00025 3.57959 2.59539 2.58080 2.59538 2.58081 2.58630 2.58629 2.83585 2.07279 2.07279 2.06727 2.06727 2.00589 2.00589 1.99355 2.17383 2.05468 2.05468 1.89962 1.84300 1.84300 1.94641 1.94641 1.97783 2.19349 2.04615 2.04354 2.19349 2.04615 2.04355 -0.02057 3.11954 0.00302 3.14132 0.02057 -3.11954 -0.00303 -3.14131 0.01206 -3.12624 -0.01205 3.12624 -1.57015 2.68673 0.45615 1.57006 -0.45625 -2.68683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000591 0.000254 0.007713 0.002446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072418e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 5 6 6 7 8 6 5 7 5 8 7 8 6 9 10 11 12 1.8962 1.3738 1.3658 1.3738 1.3659 1.3689 1.3689 1.5004 1.0966 1.0966 1.094 1.094 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-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 5 5 7 2 2 3 1 1 1 5 5 9 2 2 4 3 3 4 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 8 3 6 6 5 9 10 9 10 10 4 11 11 4 12 12 114.8977 114.8977 114.1941 124.5781 117.7103 117.7109 108.7387 105.4429 105.4431 111.5979 111.5973 113.5326 125.7037 117.2237 117.0696 125.7035 117.2236 117.0697 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 7 7 5 5 8 8 5 5 8 8 7 7 2 2 2 3 3 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 7 7 5 5 8 8 7 7 8 8 6 6 6 6 6 3 6 4 11 2 6 4 12 2 11 3 12 1 9 10 1 9 -1.3248 178.9983 -0.0675 180.5914 1.3213 -179.0019 0.0752 -180.6 1.2616 -179.3963 -1.2658 179.4084 -90.1532 153.9525 25.741 90.1473 -25.747 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004 1 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 3.408853 0.000000 3.408404 2.399600 0.000000 5.080645 2.399581 2.399554 0.000000 2.694443 1.342859 1.342718 2.681037 0.000000 1.778084 2.413428 2.413254 4.172043 1.491006 0.000000 4.531624 1.342726 2.681130 1.342903 2.244197 3.613184 0.000000 4.531389 2.681112 1.342783 1.342785 2.244138 3.613110 2.244300 0.000000 2.358488 3.284083 2.555683 4.675891 2.141446 1.094372 4.350366 3.866195 0.000000 2.358583 2.555677 3.283958 4.675875 2.141400 1.094377 3.866169 4.350297 1.772500 0.000000 5.311588 2.069142 3.764031 2.069400 3.227748 4.477896 1.082900 3.227882 5.292217 4.550213 0.000000 5.311215 3.764077 2.069220 2.069343 3.227714 4.477812 3.227962 1.082965 4.550231 5.292185 4.120100 0.000000 4.5818894 1.0617215 0.9588858 -10.00288 -10.00288 -9.96283 -9.18514 -7.01126 -6.99683 -6.99633 -0.99891 -0.87944 -0.87498 -0.80747 -0.68496 -0.65932 -0.60050 -0.53992 -0.50289 -0.45248 -0.42595 -0.41332 -0.39715 -0.39488 -0.33352 -0.33153 -0.32363 -0.27116 -0.26268 -0.24211 -0.24144 -0.11638 -0.11177 -0.00188 0.04227 0.10345 0.12256 0.12612 0.13764 0.14716 0.15221 0.18247 0.18290 0.21682 0.24269 0.25267 0.25308 0.26875 0.29709 0.29960 0.33233 0.34417 0.35103 0.37013 0.42405 0.42744 0.47480 0.48383 0.53579 0.53700 0.55607 0.59067 0.60791 0.61570 0.63937 0.67148 0.70209 0.70302 0.75556 0.75602 0.77274 0.78501 0.88187 0.91454 1.03919 1.08021 1.08071 1.17905 1.20689 1.29803 1.33080 1.36720 5.89006 5.89026 5.90092 8.67124 22.39710 22.42686 22.42837 22.58859 31.43254 31.43812 31.48088 217.55308 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 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 -100.70482 -14.04550 -14.04549 -14.04441 -10.01533 -10.00288 -10.00288 -9.96283 -9.18514 -7.01126 -6.99683 -6.99633 -0.99891 -0.87944 -0.87498 -0.80747 -0.68496 -0.65932 -0.60050 -0.53992 -0.50289 -0.45248 -0.42595 -0.41332 -0.39715 -0.39488 -0.33352 -0.33153 -0.32363 -0.27116 -0.26268 -0.24211 -0.24144 -0.11638 -0.11177 -0.00188 0.04227 0.10345 0.12256 0.12612 0.13764 0.14716 0.15221 0.18247 0.18290 0.21682 0.24269 0.25267 0.25308 0.26875 0.29709 0.29960 0.33233 0.34417 0.35103 0.37013 0.42405 0.42744 0.47480 0.48383 0.53579 0.53700 0.55607 0.59067 0.60791 0.61570 0.63937 0.67148 0.70209 0.70302 0.75556 0.75602 0.77274 0.78501 0.88187 0.91454 1.03919 1.08021 1.08071 1.17905 1.20689 1.29803 1.33080 1.36720 5.89006 5.89026 5.90092 8.67124 22.39710 22.42686 22.42837 22.58859 31.43254 31.43812 31.48088 217.55308 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00144 0.00001 0.00000 0.00079 -0.00444 0.00001 0.02755 0.01821 0.00000 -0.01257 0.00000 0.00393 -0.00572 0.00000 -0.00032 -0.00839 0.00000 -0.00050 0.00000 -0.00076 -0.00007 0.00000 0.00000 -0.00011 -0.00363 0.00000 -0.00860 -0.00379 0.00594 0.00001 -0.00239 -0.00188 0.00086 0.00000 0.00000 -0.00141 -0.00187 0.00000 0.00001 -0.00077 -0.00018 0.00000 0.00000 -0.00462 0.00000 -0.00254 -0.00244 0.00000 0.00402 0.00016 -0.01387 -0.00287 -0.00001 -0.00001 0.01729 -0.00306 0.00000 -0.00215 0.00047 -0.00003 0.00490 0.00016 -0.00850 0.00000 -0.00058 0.00000 0.00367 0.02054 0.00011 0.00666 0.00000 0.00329 -0.00321 -0.00458 0.00000 -0.00043 -0.00001 0.00443 0.11080 -0.00089 0.00000 -0.00019 0.00018 0.00013 0.00012 0.00000 -1.51551 0.67118 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.32926 -0.00411 0.00004 0.00000 0.00235 -0.01332 0.00002 0.08275 0.05485 0.00000 -0.03789 0.00000 0.01190 -0.01729 0.00000 -0.00096 -0.02548 0.00001 -0.00153 0.00000 -0.00235 -0.00026 0.00000 0.00000 -0.00032 -0.01106 0.00000 -0.02644 -0.01182 0.01798 0.00002 -0.00727 -0.00534 0.00227 0.00001 0.00001 -0.00406 -0.00572 0.00000 0.00002 -0.00255 -0.00067 0.00000 0.00000 -0.01371 0.00001 -0.00768 -0.00687 0.00001 0.01149 0.00021 -0.04036 -0.00843 -0.00003 -0.00003 0.05020 -0.00874 0.00001 -0.00590 0.00136 -0.00008 0.01403 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0.00923 0.00341 0.00008 -0.00039 0.00079 0.00116 0.00198 0.00163 -0.00105 0.00096 0.00220 -0.00035 0.00018 0.00012 0.00387 0.01710 -0.02112 -0.00390 -0.00614 -0.01975 -0.01299 -0.00024 0.03807 -0.01952 0.07992 -0.07159 0.01635 -0.08740 -0.11817 0.00160 -0.00928 0.01338 0.02067 -0.13965 0.10353 0.00746 0.00454 -0.03491 -0.06385 0.24069 -0.44793 0.66202 0.67958 0.36466 0.17420 0.11938 0.35363 0.02676 -0.25919 -1.92737 0.05037 -0.61939 -0.24832 -0.07310 1.21324 1.99289 1.61579 0.02785 -1.01861 -0.51606 0.02183 0.12000 0.01230 0.31012 0.04806 0.63553 -0.65763 0.44943 -1.19347 0.37138 -1.07119 -0.13871 -1.49655 0.91591 -1.20103 -0.13604 0.01990 0.65006 -0.22595 0.16576 2.32025 -2.79692 -0.55032 0.75276 -1.86184 -1.46786 -0.03046 -0.01058 0.04524 -0.15815 -0.09373 -0.04519 -0.06171 0.00981 -0.06829 0.00445 -0.05540 -0.03195 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74382 1.22405 0.97385 1.01197 1.08673 0.91943 1.79606 1.80374 1.78851 0.22809 0.22726 0.22832 0.83571 0.93611 0.74466 0.83704 0.96123 0.63509 1.15981 0.83020 0.90325 0.71714 0.99264 1.10533 0.83447 -0.00824 0.18506 0.25462 1.15981 0.83020 0.90325 0.71709 0.99268 1.10533 0.83448 -0.00821 0.18494 0.25462 1.15982 0.83026 0.90500 0.70763 1.14945 0.94286 0.83668 0.27463 -0.12511 0.28014 1.17442 0.81409 0.79080 0.27760 0.93171 0.87565 0.75142 -0.10030 0.12725 0.21448 1.17424 0.81408 0.72635 0.84830 0.84930 1.01166 0.82410 0.09149 0.28293 0.09851 1.17443 0.81414 0.79390 0.43880 0.88883 0.96383 0.72795 0.17721 0.16359 0.17818 1.17443 0.81414 0.79389 0.43880 0.88881 0.96387 0.72795 0.17723 0.16357 0.17817 0.50848 0.20453 0.50848 0.20454 0.51943 0.21190 0.51941 0.21195 -0.8018 -0.0004 -1.4587 1.6645 -57.9866 -53.7572 -51.4409 -0.0001 -3.0072 -0.0001 -3.5917 0.6377 2.9540 -0.0001 -3.0072 -0.0001 -54.8674 0.0009 -14.7458 -35.0003 -0.0084 -16.0904 -16.5410 -0.0010 -2.1876 0.0026 -1264.7204 -266.8786 -132.1134 0.0032 -41.1424 -0.0194 -0.0049 -35.7333 -0.0047 -209.9992 -207.1833 -67.2716 -0.0028 -20.0789 -0.0009 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 3.502694 0.000000 3.502636 2.432469 0.000000 5.161970 2.433497 2.433498 0.000000 2.770310 1.373804 1.373803 2.746420 0.000000 1.896195 2.460775 2.460780 4.246672 1.500376 0.000000 4.625028 1.365849 2.730764 1.368941 2.309290 3.687008 0.000000 4.625018 2.730764 1.365851 1.368941 2.309290 3.687014 2.298703 0.000000 2.430139 3.348638 2.598281 4.764885 2.159866 1.096634 4.444093 3.941193 0.000000 2.430141 2.598240 3.348653 4.764869 2.159859 1.096634 3.941165 4.444092 1.834542 0.000000 5.407212 2.104629 3.824751 2.105669 3.301512 4.561128 1.093987 3.291684 5.398769 4.631890 0.000000 5.407125 3.824751 2.104629 2.105671 3.301510 4.561133 3.291685 1.093987 4.631940 5.398787 4.192964 0.000000 4.2708868 1.0161529 0.9249454 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 9224 LenC2= 1740 LenP2D= 6397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.23D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -778.527409926551 -778.534187373976 -0.006777447425 -778.593993515832 -0.059806141856 -778.598378106011 -0.004384590179 -778.603079848060 -0.004701742049 -778.603150384932 -0.000070536872 -778.603187589183 -0.000037204251 -778.603189914084 -0.000002324901 -778.603218700960 -0.000028786877 -778.603218823366 -0.000000122405 -778.603218801513 0.000000021852 -778.603218851886 -0.000000050373 -778.603218852693 -0.000000000807 -778.603218852790 -0.000000000098 -778.603218852801 -0.000000000010 -778.603218852801 0.000000000000 -778.603218853 16 7.766305124852e+02 -2.642608270773e+03 6.838596527140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15437748e-01 -1.38658167e-04 -5.73888463e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 7 7 7 6 6 6 6 1 1 1 1 0.022780477 0.000003749 0.033856659 0.001765749 -0.015893351 -0.000676190 0.001692582 0.015966308 -0.000670239 -0.016949024 -0.000062844 0.003952866 0.036100749 -0.000069213 -0.010384061 -0.006902927 -0.000023947 -0.036378780 -0.013685873 -0.026517849 0.003837422 -0.013657994 0.026630395 0.003849832 -0.001149927 0.004753925 0.000419420 -0.001138781 -0.004752625 0.000428554 -0.004440323 -0.007351165 0.000888989 -0.004414706 0.007316616 0.000875530 0.036378780 0.014217520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.612857003809 -778.612977117112 -0.000120113303 -778.612977935894 -0.000000818782 -778.612979418492 -0.000001482598 -778.612979832846 -0.000000414354 -778.612979854505 -0.000000021659 -778.612979856137 -0.000000001632 -778.612979856314 -0.000000000178 -778.612979856338 -0.000000000023 -778.612979856335 0.000000000003 -778.612979856 10 7.759875492855e+02 -2.623787047041e+03 6.749292483383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 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 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 -100.702736 -14.049193 -14.049188 -14.048030 -10.023013 -10.008510 -10.008509 -9.976374 -9.181053 -7.007570 -6.993021 -6.992544 -0.977847 -0.865117 -0.860597 -0.782052 -0.684217 -0.651811 -0.601230 -0.530268 -0.498801 -0.440324 -0.427360 -0.411237 -0.398353 -0.384609 -0.335249 -0.325641 -0.316370 -0.268678 -0.263621 -0.241695 -0.240261 -0.127903 -0.116035 -0.034504 0.028106 0.093170 0.109913 0.112248 0.126555 0.143019 0.151050 0.179788 0.180015 0.219741 0.234112 0.250586 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0.00218 0.00106 -0.00814 0.07870 -0.05813 -0.02419 -0.11331 -0.03168 -0.01239 0.02590 -0.04512 -0.13519 0.09447 0.07392 0.06687 -0.03577 0.09470 -0.83237 0.06202 -1.06005 0.38268 -0.14591 0.51353 -0.32247 0.00208 0.00336 -0.00781 0.01590 0.01776 0.02106 0.01009 0.00050 0.01486 0.00654 -0.00922 0.00293 0.00007 -0.00084 0.00051 0.00125 0.00183 0.00142 -0.00137 0.00100 0.00199 -0.00045 0.00018 -0.00013 0.00164 0.01498 0.01783 -0.00595 -0.00141 0.01277 -0.00885 -0.00097 0.04498 -0.02488 -0.08070 -0.07714 0.09546 0.00823 -0.11334 -0.00237 -0.00775 0.00663 -0.01330 0.09676 0.13541 0.00717 -0.00745 -0.02679 -0.04585 0.27880 -0.52447 0.58752 0.78161 0.23032 -0.04373 0.47634 -0.08683 0.02704 0.49650 -0.41183 1.81776 -0.45737 -0.00319 -0.12707 0.66379 -1.67439 1.58324 -0.13600 1.36010 -0.78404 0.29197 0.12966 0.03009 0.01345 -0.29980 0.78414 -0.63533 -0.51071 -0.99794 -0.37753 1.07892 -0.12233 0.92917 -0.62241 -1.77189 0.28621 -0.07606 0.64741 -0.00570 2.19840 -0.21454 2.76823 -0.82005 0.67110 -1.81925 1.42980 0.01231 -0.03067 0.05563 -0.14289 -0.10029 -0.05258 0.04542 0.00398 -0.07264 -0.01256 0.06020 -0.02859 -0.00001 -0.00019 -0.00013 -0.00028 -0.00022 -0.00037 0.00004 -0.00019 -0.00020 0.00005 -0.00002 0.00002 0.02327 0.01843 -0.03020 -0.00045 0.02555 0.09531 0.07752 0.01235 0.15187 -0.02758 0.13929 -0.09095 -0.13801 0.02170 -0.08498 0.00119 0.00254 0.00491 0.00331 0.04506 -0.07908 0.00171 0.00271 0.00699 0.00692 0.07290 0.07500 0.06070 0.07126 0.04856 -0.00901 -0.01461 0.01251 0.00165 -0.05172 -0.03529 -0.12447 -0.03696 -0.02773 0.00527 0.05241 0.10898 0.16298 -0.00393 -0.04979 -0.07514 -0.05241 -0.06234 -0.00219 0.00108 0.00814 0.07871 -0.05812 0.02418 -0.11331 -0.03173 0.01237 0.02590 -0.04505 0.13524 -0.09444 0.07389 -0.06683 -0.03588 0.09473 -0.83236 -0.06205 1.06005 0.38270 -0.14590 0.51352 0.32245 -0.00208 0.00335 -0.00781 0.01590 0.01776 0.02106 -0.01009 0.00050 0.01486 0.00654 0.00922 0.00293 0.00007 0.00084 0.00050 0.00125 0.00183 0.00133 0.00145 0.00100 0.00199 -0.00045 0.00018 0.00013 0.00164 0.01498 -0.01783 -0.00595 -0.00140 -0.01277 -0.00885 0.00097 0.04498 -0.02488 0.08071 -0.07713 -0.09545 0.00828 -0.11335 0.00236 -0.00775 0.00662 0.01331 0.09678 -0.13539 0.00714 0.00750 -0.02671 -0.04601 0.27887 0.52427 0.58759 0.78165 0.23032 0.04377 0.47637 0.08664 0.02664 -0.49651 -0.41609 -1.81676 -0.45757 0.00316 0.12665 0.66374 1.67500 1.58276 -0.13539 -1.36012 -0.78376 0.29195 0.12967 -0.03009 0.01285 0.29964 0.78421 -0.63537 0.51068 -0.99810 -0.37750 -1.07862 -0.12357 0.92983 0.62190 1.77193 0.28521 0.07532 0.64752 -0.00575 2.19837 0.21464 -2.76821 -0.82013 0.67107 -1.81922 -1.42972 -0.01227 -0.03062 0.05564 -0.14289 -0.10030 -0.05258 -0.04542 0.00397 -0.07264 -0.01256 -0.06020 -0.02859 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22401 0.97423 1.01216 1.08728 0.92774 1.79607 1.80359 1.78721 0.22851 0.22760 0.22895 0.83073 0.93056 0.72126 0.86902 0.97785 0.66367 1.15986 0.83020 0.90239 0.74204 0.97736 1.09691 0.82736 0.00922 0.20214 0.26118 1.15986 0.83020 0.90239 0.74204 0.97739 1.09688 0.82737 0.00926 0.20208 0.26120 1.15989 0.83023 0.90571 0.73374 1.13427 0.92850 0.83331 0.28481 -0.10633 0.28603 1.17451 0.81414 0.79131 0.29882 0.91617 0.85530 0.74644 -0.10269 0.11402 0.21490 1.17440 0.81406 0.73125 0.85418 0.83143 1.00896 0.77395 0.09358 0.26845 0.11831 1.17451 0.81418 0.79432 0.45543 0.87047 0.94948 0.72329 0.16740 0.15207 0.18552 1.17451 0.81418 0.79432 0.45543 0.87045 0.94950 0.72329 0.16739 0.15207 0.18554 0.50551 0.20645 0.50551 0.20645 0.51264 0.22208 0.51264 0.22208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C H H H H -0.034295 -0.008675 -0.008669 0.009842 0.177073 -0.668575 -0.286669 -0.286669 0.288043 0.288044 0.265276 0.265276 0.00000 -3.45403581e-01 -7.72512233e-05 -6.36865884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8779 -0.0002 -1.6188 1.8415 -58.0568 -53.4394 -51.8314 -0.0003 -3.4749 0.0005 -3.6143 1.0032 2.6111 -0.0003 -3.4749 0.0005 -57.4873 0.0055 -15.7251 -36.1593 -0.0037 -18.0449 -16.0366 -0.0001 -2.0860 0.0028 -1313.0077 -273.1731 -146.2553 0.0290 -47.1877 0.0087 0.0103 -39.7652 0.0081 -214.3457 -216.0194 -71.0887 0.0006 -23.2379 0.0078 0 -778.6129799 4.567E-9 5.495E-4 -2.6871514,0.7458317,1.9413197,-0.0002109,-2.5834874,0.0003869 C01 [X(C4H4Cl1N3)] -0.3454036 -0.0000773 -0.6368659 @ -0.000069642 -0.000000197 -0.000128336 -0.000140114 0.000645588 0.000004918 -0.000143768 -0.000645436 -0.000004149 0.000386554 0.000000516 -0.001084330 -0.000423468 -0.000000813 -0.001317096 0.000325266 0.000000679 0.001338125 0.000196804 0.000023473 0.001404199 0.000206348 -0.000023534 0.001433315 -0.000052383 -0.000058343 -0.000357257 -0.000052154 0.000058179 -0.000357590 -0.000115183 0.000008543 -0.000460463 -0.000118260 -0.000008654 -0.000471336 125.5159 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000035138 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 125.5159 0 1 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29854.inp" -scrdir="/scratch/" chk=000035138-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 000035138 1 2 3 4 5 6 7 8 9 10 11 12 35 14 14 14 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001476 0.000556 0.012438 0.004192 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.315594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 394.2572697687 96 220 96 33 33 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 3.502694 0.000000 3.502636 2.432469 0.000000 5.161970 2.433497 2.433498 0.000000 2.770310 1.373804 1.373803 2.746419 0.000000 1.896195 2.460774 2.460781 4.246673 1.500377 0.000000 4.625028 1.365849 2.730764 1.368941 2.309289 3.687008 0.000000 4.625019 2.730764 1.365852 1.368941 2.309290 3.687015 2.298703 0.000000 2.430139 3.348637 2.598281 4.764884 2.159865 1.096634 4.444093 3.941193 0.000000 2.430142 2.598240 3.348653 4.764870 2.159859 1.096634 3.941166 4.444093 1.834542 0.000000 5.407213 2.104629 3.824751 2.105670 3.301512 4.561128 1.093988 3.291684 5.398769 4.631890 0.000000 5.407125 3.824750 2.104629 2.105670 3.301510 4.561133 3.291685 1.093987 4.631940 5.398787 4.192964 0.000000 C4H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 125.5159 AuxInfo=1/0/N:6,7,8,5,1,4,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,6.2,7.2,8.2/rA:12ClN2N2N2C3CC3C3HHHH/rB:;;;s2s3;s1s5;s2s4;s3s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;; 4.2708873 1.0161529 0.9249453 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= 1830 NPrTT= 9224 LenC2= 1740 LenP2D= 6397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.23D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -778.539930354973 -778.538949870110 0.000980484864 -778.604258858994 -0.065308988884 -778.607423108815 -0.003164249822 -778.612736517941 -0.005313409125 -778.612866092329 -0.000129574388 -778.612928041917 -0.000061949588 -778.612930254507 -0.000002212590 -778.612993466957 -0.000063212450 -778.612993548272 -0.000000081315 -778.612993525223 0.000000023049 -778.612993587234 -0.000000062012 -778.612993588839 -0.000000001604 -778.612993589113 -0.000000000275 -778.612993589123 -0.000000000009 -778.612993589125 -0.000000000003 -778.612993589 16 7.759875823747e+02 -2.623787244222e+03 6.749293984896e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11784483. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.70D+02 8.66D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 7.02D+01 2.29D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 5.33D-01 1.44D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 7.36D-04 5.39D-03. 32 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.28D-07 1.09D-04. 6 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 6.29D-11 1.37D-06. 1 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.38D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.926 0.000 64.333 -2.427 0.000 45.640 168.308 0.000 136.540 -7.572 0.001 81.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT188.100S Mon May 8 12:12:56 2017 -100.70273 -14.04919 -14.04919 -14.04803 -10.02302 -10.00851 -10.00851 -9.97637 -9.18105 -7.00756 -6.99301 -6.99254 -0.97785 -0.86511 -0.86059 -0.78205 -0.68422 -0.65181 -0.60123 -0.53027 -0.49880 -0.44032 -0.42736 -0.41124 -0.39835 -0.38461 -0.33525 -0.32564 -0.31637 -0.26868 -0.26362 -0.24169 -0.24026 -0.12790 -0.11603 -0.03451 0.02811 0.09316 0.10992 0.11225 0.12656 0.14302 0.15105 0.17978 0.18002 0.21979 0.23411 0.25058 0.25245 0.25613 0.28838 0.29976 0.32074 0.34171 0.34630 0.36789 0.39347 0.40780 0.44606 0.47710 0.51661 0.53386 0.53492 0.58766 0.61021 0.61727 0.64049 0.66665 0.69754 0.70273 0.75252 0.75586 0.76946 0.77789 0.89466 0.90395 1.02607 1.06106 1.09462 1.16555 1.17944 1.29124 1.32894 1.36597 5.89040 5.89114 5.90764 8.63952 22.37700 22.41018 22.41476 22.57049 31.42685 31.43202 31.47438 217.51055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N N N C C C C H H H H -0.034316 -0.008678 -0.008673 0.009829 0.176954 -0.668454 -0.286648 -0.286648 0.288036 0.288038 0.265280 0.265280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N N N C C C C -0.034316 -0.008678 -0.008673 0.009829 0.176954 -0.092380 -0.021368 -0.021368 0.00000 3.96238740e-01 -3.73837705e-05 6.06458724e-01 8.99260074e+01 -1.86064855e-04 6.43333782e+01 -2.42717087e+00 1.44569457e-04 4.56395179e+01 0.0026 0.0036 0.0038 7.3668 7.3950 21.5035 55.3211 93.8273 228.6014 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 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 55.3148 93.8227 228.6011 325.8348 336.0133 489.8646 587.3619 656.3309 666.1642 814.9031 847.1224 902.3308 922.9317 934.9041 988.5506 1083.4165 1109.5866 1153.7520 1233.1988 1260.7054 1299.2942 1377.5198 1408.5142 1433.9673 1458.6331 1479.4106 3092.9423 3170.2768 3174.5165 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0.000000 0.000000 0.575953e+08 7.760387 17.868952 0.433184e+06 5.636672 12.978917 000035138 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0071 -0.0001 1.5415 1.8413 -57.6406 -53.4390 -51.0805 0.0001 -2.1283 -0.0002 -3.5872 0.6144 2.9729 0.0001 -2.1283 -0.0002 -19.7715 0.0009 0.7222 11.2552 -0.0014 9.0356 -9.8729 0.0001 -4.7965 0.0004 -1280.5988 -273.1719 -138.1277 -0.0055 26.3765 0.0019 -0.0019 5.0314 -0.0002 -195.0090 -212.0080 -68.6762 -0.0003 -10.8448 -0.0005 (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)|(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) 0 1-A -778.6129936 5.819E-9 5.559E-4 0.0815025 0.0883175 C01 [X(C4H4Cl1N3)] -0.3453622 -0.0000786 -0.6368063 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