Gaussian 09 GINC-KIMIK2035 CBGUSER 000077282 EM64L-G09RevD.01 9-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 140.1017 0 1 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21991.inp" -scrdir="/scratch/" chk=000077282.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 000077282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 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 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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 9 10 11 6 7 12 13 8 9 14 10 11 15 1.1605 1.1605 1.1606 1.1605 1.5455 1.5455 1.1005 1.1008 1.4766 1.4748 1.097 1.4767 1.4747 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 12 13 12 13 13 8 9 14 9 14 14 10 11 15 11 15 15 114.7275 108.7783 109.2134 109.6806 108.4832 105.5611 109.5022 111.0606 108.9501 111.2453 107.6386 108.348 109.491 111.0618 109.3771 111.2395 107.1337 108.4366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 1 2 3 4 1 2 3 4 8 9 10 11 8 9 10 11 6 6 7 7 6 6 7 7 13 15 13 14 13 15 13 14 -1 -1 -1 -1 -2 -2 -2 -2 180.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.952 179.938 179.9691 179.7961 180.1301 179.8183 180.1614 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 14 8 9 14 8 9 14 10 11 15 10 11 15 10 11 15 -177.4426 -54.1913 65.0749 59.3136 -177.4351 -58.1689 -55.4296 67.8217 -172.9121 177.3828 -59.3802 60.2689 -59.8581 63.3789 -176.972 54.9741 178.2111 -62.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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= 2775 NPrTT= 14778 LenC2= 2610 LenP2D= 9646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.36D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00321 0.01075 0.01089 0.01099 0.01100 0.01149 0.03644 0.03920 0.04824 0.06125 0.06175 0.06756 0.06994 0.07319 0.07592 0.08053 0.12047 0.15737 0.16032 0.21153 0.23441 0.23977 0.24498 0.25212 0.26575 0.28057 0.33319 0.33604 0.33992 0.34048 0.34762 0.34951 0.35151 0.35198 1.14877 1.27429 1.27447 1.27468 RFO step: Lambda=-1.35598884D-06. 1 2 3 0.00377506 0.00001659 0.00000000 0.00001343 0.00000235 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.25117 2.25198 2.25116 2.25199 2.96074 2.96084 2.08373 2.08356 2.79840 2.80278 2.09867 2.79816 2.80298 2.09873 1.95107 1.89571 1.91470 1.91600 1.89448 1.89101 1.92354 1.94250 1.89854 1.93620 1.88119 1.87992 1.92363 1.94315 1.89874 1.93579 1.88057 1.87998 3.13363 3.10183 3.11681 3.10234 3.11789 3.14480 3.13551 3.14272 3.10471 -1.02269 1.04582 0.98801 -3.13939 -1.07088 -1.07599 1.07980 -3.13487 3.09750 -1.02991 1.03919 -1.08077 1.07501 -3.13908 0.98325 3.13903 -1.07506 0.00001 0.00004 0.00002 0.00002 0.00010 -0.00003 0.00002 0.00011 -0.00011 -0.00003 -0.00002 -0.00001 -0.00007 -0.00001 0.00022 -0.00006 -0.00005 -0.00011 0.00000 -0.00001 -0.00002 0.00011 -0.00001 -0.00008 0.00000 0.00001 -0.00007 -0.00006 -0.00004 0.00004 0.00007 0.00007 -0.00020 0.00004 0.00010 0.00001 -0.00021 0.00003 -0.00016 0.00018 -0.00006 -0.00010 -0.00003 -0.00002 -0.00007 0.00000 0.00005 0.00001 0.00008 0.00006 0.00001 0.00003 0.00005 0.00001 0.00003 -0.00002 -0.00007 -0.00004 0.00023 0.00023 0.00024 0.00022 -0.00060 -0.00100 0.00038 0.00037 0.00026 0.00000 0.00003 0.00029 0.00002 0.00007 0.00133 -0.00043 0.00022 -0.00038 0.00079 -0.00166 -0.00069 0.00072 0.00030 -0.00030 -0.00007 0.00005 -0.00035 -0.00012 0.00049 0.00007 0.00004 -0.00010 -0.00168 0.00177 0.00073 0.00110 -0.00461 0.00007 -0.00214 0.00147 -0.00416 -0.00453 -0.00384 -0.00425 -0.00463 -0.00394 -0.00212 -0.00249 -0.00181 0.00134 0.00109 0.00120 0.00141 0.00117 0.00128 -0.00035 -0.00059 -0.00048 -0.00024 -0.00023 -0.00024 -0.00022 0.00084 0.00091 -0.00031 -0.00010 -0.00050 -0.00004 -0.00007 -0.00030 -0.00016 -0.00011 -0.00025 0.00007 0.00016 -0.00035 -0.00011 0.00052 0.00041 -0.00035 -0.00012 0.00006 -0.00029 0.00028 0.00009 -0.00001 -0.00051 -0.00009 0.00013 0.00039 -0.00658 -0.00219 0.00525 -0.00181 0.00393 0.00180 -0.00266 0.00630 0.00075 0.00087 0.00093 0.00131 0.00143 0.00149 0.00055 0.00067 0.00073 0.00164 0.00158 0.00174 0.00132 0.00126 0.00142 0.00168 0.00163 0.00178 -0.00001 0.00000 -0.00001 0.00000 0.00024 -0.00009 0.00007 0.00027 -0.00023 -0.00004 -0.00005 -0.00001 -0.00014 -0.00004 0.00109 -0.00036 0.00039 -0.00073 0.00068 -0.00114 -0.00028 0.00038 0.00018 -0.00025 -0.00036 0.00033 -0.00026 -0.00013 -0.00002 -0.00002 0.00017 0.00029 -0.00826 -0.00043 0.00598 -0.00072 -0.00069 0.00187 -0.00479 0.00777 -0.00340 -0.00366 -0.00291 -0.00294 -0.00319 -0.00245 -0.00157 -0.00182 -0.00108 0.00298 0.00267 0.00294 0.00273 0.00243 0.00270 0.00134 0.00103 0.00130 2.25116 2.25198 2.25115 2.25199 2.96098 2.96075 2.08380 2.08383 2.79817 2.80275 2.09862 2.79815 2.80284 2.09869 1.95216 1.89534 1.91509 1.91527 1.89517 1.88987 1.92327 1.94288 1.89872 1.93595 1.88083 1.88025 1.92337 1.94302 1.89872 1.93576 1.88074 1.88027 3.12537 3.10141 3.12279 3.10162 3.11721 3.14667 3.13072 3.15049 3.10130 -1.02635 1.04291 0.98507 3.14060 -1.07333 -1.07756 1.07798 -3.13595 3.10048 -1.02723 1.04213 -1.07804 1.07744 -3.13638 0.98459 3.14006 -1.07376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000078 0.009196 0.003779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.419727e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 9 10 11 6 7 12 13 8 9 14 10 11 15 1.1913 1.1917 1.1913 1.1917 1.5668 1.5668 1.1027 1.1026 1.4809 1.4832 1.1106 1.4807 1.4833 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 12 13 12 13 13 8 9 14 9 14 14 10 11 15 11 15 15 111.7878 108.6161 109.7043 109.7789 108.5459 108.347 110.211 111.2971 108.7782 110.936 107.7841 107.7113 110.216 111.3345 108.7898 110.9123 107.7487 107.7147 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001 A19 A20 A21 A22 A23 A24 A25 1 2 3 4 1 2 3 8 9 10 11 8 9 10 6 6 7 7 6 6 7 13 15 13 14 13 15 13 -1 -1 -1 -1 -2 -2 -2 179.5438 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 177.7218 178.58 177.7509 178.6422 180.184 179.6517 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 14 8 9 14 8 9 14 10 11 15 10 11 15 10 11 177.8867 -58.5958 59.9211 56.6087 180.1262 -61.3569 -61.6495 61.868 -179.6151 177.4739 -59.0093 59.5415 -61.9236 61.5933 -179.856 56.3362 179.8531 -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 = 0.0001|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.354587 0.000000 6.763804 6.066803 0.000000 6.177875 4.942245 4.354196 0.000000 3.473238 3.501548 3.473241 3.501777 0.000000 2.637158 2.635294 4.955800 3.788242 1.545474 0.000000 4.955892 3.718368 2.637234 2.635226 1.545467 2.602918 0.000000 1.160534 3.457108 5.891655 5.097061 2.468326 1.476626 3.875644 0.000000 3.457841 1.160535 5.450097 4.276458 2.490281 1.474761 3.002123 2.435889 0.000000 5.891644 4.998735 1.160565 3.456962 2.468188 3.875546 1.476672 4.932828 4.346127 0.000000 5.519317 4.249472 3.457632 1.160479 2.490283 3.050490 1.474750 4.409433 3.535450 2.435832 0.000000 3.513258 4.511881 3.534258 3.611663 1.100484 2.166688 2.178322 2.695870 3.427535 2.713882 2.770016 0.000000 3.479362 3.654308 3.461664 4.510708 1.100817 2.172563 2.163092 2.671956 2.799451 2.656701 3.425519 1.752949 0.000000 3.147209 3.156405 5.328779 3.188686 2.166310 1.096957 2.883162 2.089348 2.096838 4.223858 2.764285 2.472060 3.069695 0.000000 5.280165 3.072126 3.139327 3.157228 2.171516 2.851717 1.096567 4.180026 2.674759 2.082571 2.097669 3.079379 2.500102 3.264943 0.000000 1.5356878 0.6649338 0.6047841 -10.04218 -9.99789 -9.99701 -9.99510 -9.99448 -9.99440 -0.91101 -0.90548 -0.89677 -0.89605 -0.84258 -0.78948 -0.66986 -0.58666 -0.57849 -0.53167 -0.51747 -0.47844 -0.43906 -0.40675 -0.36798 -0.36634 -0.36013 -0.35923 -0.35442 -0.35281 -0.34792 -0.34255 -0.34154 -0.34049 -0.33854 -0.33475 -0.08554 -0.07275 -0.06655 -0.05081 -0.04450 -0.03924 -0.03778 -0.02460 0.01493 0.02461 0.04971 0.05256 0.10242 0.11105 0.12019 0.12903 0.14764 0.15818 0.17051 0.19076 0.22790 0.23222 0.25684 0.26186 0.26803 0.28127 0.28884 0.29487 0.29717 0.32128 0.34756 0.35813 0.37830 0.38671 0.39794 0.42334 0.43550 0.44548 0.45273 0.46446 0.47318 0.47773 0.53953 0.55254 0.58426 0.60630 0.60963 0.61147 0.62432 0.63304 0.63711 0.67407 0.73387 0.77226 0.80633 0.84235 0.87114 0.89782 0.97729 0.99178 0.99708 1.00916 1.10461 1.10778 1.24425 1.25368 1.27285 1.28600 1.29456 1.38826 22.33077 22.42560 22.51850 22.52421 22.55101 22.58254 22.59070 31.44115 31.44244 31.44720 31.44801 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06544 -14.06455 -14.06154 -14.06092 -10.04272 -10.04218 -9.99789 -9.99701 -9.99510 -9.99448 -9.99440 -0.91101 -0.90548 -0.89677 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-0.48124 0.60485 0.18233 -0.75480 -0.41862 1.15697 -0.55541 -1.36138 1.72628 -0.20100 0.70268 -0.30323 0.07972 -1.66772 0.26650 0.31967 1.17087 2.40229 -0.80633 0.74289 -0.67299 0.11598 -0.28154 0.42546 0.39820 0.81327 0.56328 -1.03390 1.87216 -1.84677 -0.15627 -3.02703 -0.27546 -1.46611 2.43105 -0.13697 -0.05064 0.52105 1.86054 -1.13169 -0.12572 -0.16923 -0.04918 0.05561 0.02871 0.09307 -0.05773 -0.02245 0.01126 0.06025 -0.01550 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.16044 0.82956 0.95728 0.74227 0.97487 0.91787 0.82572 0.15752 0.17760 0.19130 1.16043 0.82956 0.95676 0.74083 0.81625 0.92080 0.98279 0.19361 0.17227 0.16485 1.16044 0.82956 0.95717 0.74243 0.96661 0.92407 0.82798 0.15922 0.17609 0.19117 1.16043 0.82956 0.95687 0.73976 0.82117 0.93007 0.96866 0.19189 0.17044 0.16862 1.17428 0.81420 0.72652 0.67855 0.80988 0.88756 0.96902 0.04361 0.10275 0.26364 1.17420 0.81411 0.72865 0.61345 0.87676 0.89101 0.92168 -0.00194 0.03777 0.06477 1.17420 0.81410 0.72853 0.61541 0.87785 0.88501 0.92700 -0.00249 0.03275 0.06706 1.17454 0.81377 0.77612 0.31002 0.89033 0.85416 0.81110 0.15528 0.17881 0.22225 1.17455 0.81381 0.77708 0.32695 0.81241 0.85847 0.88484 0.21642 0.17861 0.14864 1.17454 0.81376 0.77612 0.30985 0.88660 0.85746 0.81143 0.15880 0.17751 0.22196 1.17455 0.81381 0.77702 0.32475 0.81535 0.86331 0.87723 0.21387 0.17529 0.15502 0.50906 0.21460 0.50900 0.21577 0.50192 0.16838 0.50178 0.16844 -0.1026 0.3942 0.1707 0.4417 -86.7887 -73.7212 -68.0262 0.2598 -3.2968 0.0714 -10.6100 2.4575 8.1525 0.2598 -3.2968 0.0714 1.6204 2.8560 1.1232 -2.1470 -38.6372 -1.0758 0.0670 13.6554 0.2549 29.8556 -1989.7060 -621.0790 -410.2705 4.7820 59.8494 -0.6840 1.2772 -29.8561 -1.4377 -488.3766 -382.4928 -194.5039 2.1454 -9.6311 0.1497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.441883 0.000000 6.911168 6.086227 0.000000 6.098419 5.025283 4.442670 0.000000 3.526206 3.540167 3.523298 3.540820 0.000000 2.671979 2.674338 5.004752 3.753719 1.566754 0.000000 5.007244 3.746127 2.671773 2.674466 1.566811 2.594594 0.000000 1.191267 3.506330 5.996053 5.017527 2.500148 1.480850 3.894080 0.000000 3.498129 1.191695 5.493381 4.319872 2.518433 1.483169 3.025070 2.441788 0.000000 5.999603 5.007163 1.191261 3.505268 2.500169 3.893847 1.480723 5.000207 4.368964 0.000000 5.501912 4.315826 3.499296 1.191702 2.519127 3.029969 1.483274 4.375548 3.577143 2.441422 0.000000 3.531441 4.554783 3.611785 3.631624 1.102663 2.184851 2.200003 2.707647 3.453787 2.767793 2.787441 0.000000 3.611212 3.633350 3.523393 4.554797 1.102572 2.198923 2.183916 2.764360 2.787635 2.704451 3.453627 1.787990 0.000000 3.189477 3.191653 5.340924 3.064371 2.192783 1.110566 2.822750 2.104967 2.106025 4.196330 2.669440 2.515048 3.104421 0.000000 5.338124 3.052362 3.189634 3.192630 2.193008 2.819854 1.110599 4.192600 2.660714 2.104422 2.106185 3.105360 2.515784 3.165328 0.000000 1.5000485 0.6437320 0.6050446 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= 116 116 116 116 116 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 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= 2775 NPrTT= 14778 LenC2= 2607 LenP2D= 9621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -487.233761332718 -487.039912128457 0.193849204261 -487.235073973545 -0.195161845088 -487.380917283104 -0.145843309559 -487.381502733407 -0.000585450303 -487.381708166412 -0.000205433006 -487.381782396435 -0.000074230023 -487.381783719278 -0.000001322843 -487.381747835436 0.000035883842 -487.381747193637 0.000000641799 -487.381747929094 -0.000000735457 -487.381747930816 -0.000000001722 -487.381747933373 -0.000000002558 -487.381747934099 -0.000000000726 -487.381747934106 -0.000000000007 -487.381747934109 -0.000000000003 -487.381747934 16 4.854530267478e+02 -2.084925001772e+03 6.360775867509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670088. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03811770e-02 1.55094331e-01 6.71399719e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.052541871 0.041921818 0.012668737 -0.011143053 -0.042327503 -0.053613595 0.051189585 0.043194210 -0.013524599 0.014401958 -0.044326894 0.051290931 -0.000182277 0.016086158 -0.000838277 -0.000940745 0.000687445 -0.001934742 0.001955316 0.001676667 0.002907463 0.049167234 -0.041764723 -0.012600176 0.007640868 0.038938565 0.050823458 -0.047482066 -0.042549640 0.014070888 -0.011147383 0.040513783 -0.048907288 0.000535213 -0.000594623 0.003181292 -0.000275173 -0.000169197 -0.003220869 0.000885445 -0.005708394 0.005947147 -0.002063054 -0.005577672 -0.006250368 0.053613595 0.028395468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -487.390511372772 -487.390972458220 -0.000461085447 -487.390976602110 -0.000004143890 -487.390972021233 0.000004580876 -487.390982201649 -0.000010180416 -487.390941371174 0.000040830475 -487.390941357098 0.000000014076 -487.390941387136 -0.000000030037 -487.390941410889 -0.000000023754 -487.390941411746 -0.000000000857 -487.390941412003 -0.000000000256 -487.390941412013 -0.000000000010 -487.390941412010 0.000000000003 -487.390941412 13 4.848326711738e+02 -2.074040241954e+03 6.310340072360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25669710. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.071209 -14.071083 -14.066467 -14.066393 -10.046197 -10.046119 -10.003657 -10.003535 -9.999869 -9.999796 -9.999499 -0.901017 -0.894413 -0.884475 -0.884336 -0.836284 -0.785549 -0.670168 -0.585435 -0.578091 -0.527686 -0.516271 -0.474222 -0.438248 -0.412338 -0.363397 -0.363219 -0.354969 -0.354495 -0.353047 -0.352797 -0.348506 -0.342697 -0.338776 -0.337179 -0.335486 -0.329656 -0.093737 -0.082740 -0.075411 -0.063453 -0.055418 -0.049675 -0.049380 -0.037557 0.005986 0.018964 0.047053 0.048960 0.099405 0.102290 0.115458 0.123047 0.140612 0.150444 0.163509 0.187623 0.221774 0.230048 0.255108 0.260794 0.262900 0.280768 0.288902 0.295211 0.296509 0.322031 0.347105 0.348063 0.377393 0.383446 0.395776 0.426090 0.433910 0.442833 0.447514 0.460941 0.465246 0.470000 0.528507 0.543859 0.571269 0.596685 0.604328 0.607243 0.618051 0.629339 0.634108 0.661908 0.712704 0.752677 0.767373 0.797728 0.841023 0.857535 0.960315 0.966446 0.989242 0.994030 1.093052 1.111887 1.225956 1.253337 1.269601 1.286168 1.294775 1.365494 22.318223 22.408881 22.512226 22.513455 22.535634 22.575159 22.578861 31.429060 31.430013 31.435278 31.437640 22.047751 22.047755 22.047847 22.047846 15.957815 15.957812 15.948955 15.948968 15.948492 15.948957 15.957541 2.019686 2.179444 2.260806 2.261314 1.670012 1.658647 1.493700 1.461914 1.454272 1.129446 1.221882 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0.58844 0.93841 -0.11257 0.21476 0.76447 0.23866 0.49616 -0.82100 0.78515 0.91167 -0.22838 -1.99008 -3.40547 -0.70441 -1.37472 2.03900 -0.75866 -0.10183 0.50945 1.78381 -1.13436 -0.12572 -0.17070 -0.07254 -0.05099 0.03435 0.09709 -0.05279 -0.02663 0.01928 0.06688 -0.01313 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.16051 0.82952 0.96257 0.76304 0.96174 0.89731 0.82657 0.16574 0.18967 0.20150 1.16051 0.82952 0.96207 0.76241 0.80969 0.90290 0.97405 0.20510 0.18450 0.17230 1.16051 0.82952 0.96255 0.76304 0.95581 0.90567 0.82419 0.16722 0.18758 0.20223 1.16051 0.82952 0.96210 0.76223 0.81110 0.91247 0.96306 0.20461 0.18223 0.17511 1.17434 0.81419 0.72842 0.68899 0.79615 0.87771 0.96965 0.05310 0.09453 0.26879 1.17424 0.81411 0.72764 0.62083 0.87106 0.89084 0.90885 0.00241 0.04349 0.05728 1.17424 0.81411 0.72762 0.62105 0.87134 0.88427 0.91515 0.00171 0.03851 0.06254 1.17459 0.81380 0.78021 0.32658 0.88134 0.83873 0.80253 0.14934 0.18015 0.22292 1.17460 0.81384 0.78163 0.34020 0.79975 0.84281 0.87756 0.22088 0.18110 0.13734 1.17459 0.81380 0.78023 0.32646 0.87830 0.84341 0.80093 0.15240 0.17607 0.22401 1.17460 0.81384 0.78161 0.34014 0.80063 0.84813 0.87132 0.21991 0.17648 0.14305 0.50738 0.21622 0.50743 0.21642 0.49578 0.17570 0.49575 0.17587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C H H H H 0.041821 0.036945 0.041663 0.037064 -0.465880 -0.110741 -0.110525 -0.170190 -0.169700 -0.170191 -0.169728 0.276406 0.276153 0.328522 0.328382 0.00000 -5.09258743e-03 1.67623062e-01 8.74196104e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0129 0.4261 0.0222 0.4268 -87.4679 -72.8680 -69.6302 -0.0791 -2.3794 -0.0715 -10.8125 3.7874 7.0251 -0.0791 -2.3794 -0.0715 2.2331 2.8490 -1.1109 -2.0692 -38.5100 -2.4106 1.3090 13.9613 -0.6322 30.3126 -2033.6104 -595.4823 -462.1060 -6.6939 82.9433 -8.2078 0.2736 -21.7721 -2.6808 -481.2120 -402.3718 -199.7347 -1.0830 -4.0962 -1.0770 0 -487.3909414 4.752E-9 1.016E-4 -8.0388598,2.8158433,5.2230165,-0.0588366,-1.7690374,-0.0531744 C01 [X(C7H4N4)] -0.0050926 0.1676231 0.008742 @ 0.000086199 0.000100557 0.000060206 -0.000017580 -0.000035080 -0.000016839 0.000040637 -0.000045867 -0.000073865 -0.000000565 -0.000076201 -0.000032702 0.000062782 -0.000298693 -0.000135198 -0.000029757 0.000047945 0.000144327 0.000173887 -0.000135452 -0.000031869 -0.000081282 -0.000260882 -0.000136371 -0.000059740 0.000100639 0.000018076 -0.000096266 0.000133251 0.000177393 -0.000019550 0.000201468 0.000047743 0.000016532 0.000049564 -0.000014167 -0.000028762 0.000154543 -0.000010478 -0.000004326 0.000031053 0.000004553 -0.000042211 0.000033155 -0.000000809 140.1017 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000077282 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13948.inp" -scrdir="/scratch/" chk=000077282-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 000077282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 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 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| 0.000277 0.000100 0.012102 0.004738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.7825973476 118 280 118 37 37 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 0 140.1017 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.441884 0.000000 6.911168 6.086228 0.000000 6.098419 5.025284 4.442670 0.000000 3.526206 3.540167 3.523298 3.540821 0.000000 2.671980 2.674339 5.004752 3.753719 1.566753 0.000000 5.007245 3.746128 2.671773 2.674466 1.566811 2.594594 0.000000 1.191268 3.506330 5.996053 5.017527 2.500147 1.480850 3.894080 0.000000 3.498130 1.191696 5.493381 4.319872 2.518433 1.483169 3.025070 2.441788 0.000000 5.999603 5.007163 1.191262 3.505268 2.500169 3.893847 1.480722 5.000206 4.368963 0.000000 5.501913 4.315826 3.499297 1.191701 2.519127 3.029969 1.483274 4.375547 3.577143 2.441422 0.000000 3.531442 4.554783 3.611785 3.631625 1.102663 2.184850 2.200003 2.707647 3.453787 2.767792 2.787441 0.000000 3.611213 3.633350 3.523393 4.554797 1.102573 2.198924 2.183916 2.764360 2.787635 2.704451 3.453628 1.787989 0.000000 3.189477 3.191653 5.340923 3.064371 2.192782 1.110566 2.822750 2.104967 2.106025 4.196329 2.669440 2.515048 3.104421 0.000000 5.338124 3.052361 3.189635 3.192630 2.193008 2.819853 1.110599 4.192600 2.660713 2.104422 2.106185 3.105360 2.515785 3.165327 0.000000 C7H4N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:5,8,9,10,11,6,7,1,2,3,4/E:(2,3,4,5)(6,7)(8,9,10,11)/CRV:2.2,3.2,4.2,5.2,8.1,9.1,10.1,11.1/rA:15N1N1N1N1CCCC2C2C2C2HHHH/rB:;;;;s5;s5;s1s6;s2s6;s3s7;s4s7;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 1.5000482 0.6437320 0.6050446 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= 2775 NPrTT= 14778 LenC2= 2607 LenP2D= 9621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -487.249377208111 -487.007409395891 0.241967812221 -487.203622644573 -0.196213248683 -487.388505696712 -0.184883052139 -487.390726314945 -0.002220618233 -487.390791983030 -0.000065668085 -487.390953194650 -0.000161211620 -487.390978248967 -0.000025054317 -487.390940351606 0.000037897360 -487.390940197907 0.000000153699 -487.390940376669 -0.000000178762 -487.390940443673 -0.000000067004 -487.390940446415 -0.000000002742 -487.390940447754 -0.000000001340 -487.390940447855 -0.000000000100 -487.390940447863 -0.000000000008 -487.390940447856 0.000000000007 -487.390940448 17 4.848326530985e+02 -2.074040172046e+03 6.310339811521e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25669902. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25659022. 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= 7021 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= 6.24D-15 2.08D-09 XBig12= 1.20D+02 4.23D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.24D-15 2.08D-09 XBig12= 1.48D+02 2.17D+00. 45 vectors produced by pass 2 Test12= 6.24D-15 2.08D-09 XBig12= 1.18D+00 1.41D-01. 45 vectors produced by pass 3 Test12= 6.24D-15 2.08D-09 XBig12= 1.71D-03 7.58D-03. 38 vectors produced by pass 4 Test12= 6.24D-15 2.08D-09 XBig12= 2.93D-07 8.59D-05. 10 vectors produced by pass 5 Test12= 6.24D-15 2.08D-09 XBig12= 4.11D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 6.24D-15 2.08D-09 XBig12= 6.43D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.188 0.019 81.406 2.711 -0.013 74.740 158.898 0.057 158.948 5.067 -0.058 149.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT376.600S Fri Jun 9 20:21:59 2017 -14.07121 -14.07108 -14.06647 -14.06639 -10.04620 -10.04612 -10.00366 -10.00354 -9.99987 -9.99980 -9.99950 -0.90102 -0.89441 -0.88447 -0.88434 -0.83628 -0.78555 -0.67017 -0.58544 -0.57809 -0.52769 -0.51627 -0.47422 -0.43825 -0.41234 -0.36340 -0.36322 -0.35497 -0.35450 -0.35305 -0.35280 -0.34851 -0.34270 -0.33878 -0.33718 -0.33549 -0.32966 -0.09374 -0.08274 -0.07541 -0.06345 -0.05542 -0.04968 -0.04938 -0.03756 0.00599 0.01896 0.04705 0.04896 0.09940 0.10229 0.11546 0.12305 0.14061 0.15044 0.16351 0.18762 0.22177 0.23005 0.25511 0.26079 0.26290 0.28077 0.28890 0.29521 0.29651 0.32203 0.34710 0.34806 0.37739 0.38344 0.39578 0.42609 0.43391 0.44283 0.44751 0.46094 0.46524 0.47000 0.52850 0.54386 0.57127 0.59669 0.60433 0.60724 0.61805 0.62933 0.63411 0.66191 0.71271 0.75268 0.76737 0.79773 0.84102 0.85753 0.96031 0.96644 0.98924 0.99403 1.09305 1.11189 1.22596 1.25334 1.26960 1.28616 1.29477 1.36549 22.31822 22.40888 22.51223 22.51346 22.53563 22.57516 22.57886 31.42906 31.43001 31.43528 31.43764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C H H H H 0.041823 0.036941 0.041663 0.037056 -0.465923 -0.110747 -0.110484 -0.170192 -0.169688 -0.170195 -0.169729 0.276414 0.276161 0.328530 0.328370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C 0.041823 0.036941 0.041663 0.037056 0.086651 0.217783 0.217887 -0.170192 -0.169688 -0.170195 -0.169729 0.00000 -3.56121692e-03 -1.67807397e-01 -5.34016187e-03 9.51878487e+01 1.90807970e-02 8.14061540e+01 2.71127380e+00 -1.25053087e-02 7.47397411e+01 -8.4280 -7.5819 0.0007 0.0007 0.0007 6.8202 38.8826 69.1328 83.6099 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 38.8722 69.1318 83.6099 109.8799 136.9913 188.1001 188.8607 236.0323 302.8328 367.5896 368.9436 454.7480 473.3508 558.1318 563.7541 564.6850 601.1052 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