Gaussian 09 GINC-KIMIK2022 CBGUSER 000193276 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 82.04090000000001 1 1 AuxInfo=1/0/N:6,5,2,4,3,1/CRV:1.3,2.3,4.1,5.2/rA:10ONN2N1C3C3HHHH/rB:;;s3;s1s2;s3s5;s6;s2;s2;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25839.inp" -scrdir="/scratch/" chk=000193276.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000193276 1 2 3 4 5 6 7 8 9 10 16 14 14 14 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 2 3 3 5 6 5 10 5 8 9 4 6 6 7 1.3426 1.0101 1.3544 1.0184 1.0223 1.1156 1.3388 1.4125 1.1094 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 5 5 5 8 1 1 2 3 3 5 1 2 2 2 5 5 5 6 6 6 10 8 9 9 2 6 6 5 7 7 117.0248 122.9661 121.9825 115.0514 120.5821 115.3848 124.0331 123.9406 116.8113 119.2481 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 A11 A12 4 4 3 3 6 6 1 1 -1 -2 181.3884 estimate D2E/DX2|estimate D2E/DX2 180.0146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 10 10 8 8 9 9 1 1 2 2 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 2 6 1 6 1 6 3 7 3 7 -0.0012 179.9985 -0.0068 179.9935 179.9995 -0.0002 -0.0036 179.9923 179.9961 -0.0081 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 41 100 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 965 LenP2D= 3839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.14D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01924 0.01924 0.02184 0.02296 0.02296 0.02451 0.02504 0.09002 0.15003 0.15968 0.16061 0.16423 0.20475 0.25052 0.25572 0.32913 0.42663 0.43974 0.44576 0.46323 0.54069 0.56829 0.57207 1.22809 RFO step: Lambda=-3.44643265D-07 EMin= 1.92370217D-02 1 2 0.00060061 0.00000036 0.00000033 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.56493 1.87359 2.55526 1.93262 1.93192 2.20215 2.53906 2.68356 2.06063 2.05951 2.14266 2.10824 2.03229 2.13371 2.01988 2.12959 2.08281 2.03994 2.16043 3.16163 3.14198 -0.00006 3.14153 -0.00006 3.14154 3.14156 -0.00003 0.00000 3.14152 -3.14159 -0.00008 -0.00006 -0.00005 -0.00008 -0.00001 0.00002 -0.00042 -0.00004 -0.00004 -0.00008 0.00004 0.00002 0.00000 -0.00002 0.00009 -0.00005 -0.00005 -0.00009 0.00005 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00009 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00010 0.00000 -0.00010 0.00017 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00015 -0.00015 -0.00002 0.00005 -0.00024 -0.00007 -0.00010 -0.00026 0.00021 0.00011 -0.00002 -0.00009 0.00039 -0.00020 -0.00019 -0.00045 0.00023 0.00022 -0.00020 -0.00153 -0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00004 -0.00016 0.00012 -0.00011 0.00017 -0.00012 -0.00009 -0.00015 -0.00003 0.00005 -0.00033 -0.00008 -0.00011 -0.00022 0.00026 0.00012 0.00001 -0.00013 0.00036 -0.00019 -0.00017 -0.00035 0.00024 0.00012 -0.00003 -0.00153 -0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00004 -0.00016 0.00012 -0.00011 0.00016 2.56481 1.87350 2.55512 1.93259 1.93197 2.20182 2.53898 2.68344 2.06041 2.05977 2.14278 2.10825 2.03216 2.13408 2.01969 2.12942 2.08246 2.04018 2.16054 3.16160 3.14045 -0.00008 3.14155 -0.00006 3.14149 3.14157 -0.00007 -0.00015 -3.14154 3.14148 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000085 0.001685 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.804743e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 2 3 3 5 6 5 10 5 8 9 4 6 6 7 1.3573 0.9915 1.3522 1.0227 1.0223 1.1653 1.3436 1.4201 1.0904 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 5 5 5 8 1 1 2 3 3 5 1 2 2 2 5 5 5 6 6 6 10 8 9 9 2 6 6 5 7 7 118.0015 122.7652 120.7932 116.4416 122.2528 115.7306 122.0166 119.3364 116.8802 123.7834 -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 = 0.0|-DE/DX = 0.0 A11 4 3 6 1 -1 181.148 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 10 10 8 8 9 9 1 1 2 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 2 6 1 6 1 6 3 7 3 -0.0033 179.9964 -0.0033 179.997 179.998 -0.0018 0.0003 -180.0042 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 82.04090000000001 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0.45827 0.49730 0.51610 0.57677 0.62466 0.66089 0.67128 0.72816 0.79660 0.84970 0.89956 1.08556 1.12487 1.17471 1.46616 22.05148 22.37366 30.98700 31.22047 31.34936 41.25714 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 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 -19.02899 -14.35871 -14.31918 -14.25343 -10.26178 -10.16382 -1.28608 -1.23191 -1.07454 -1.00746 -0.86041 -0.76749 -0.74615 -0.68663 -0.67645 -0.66365 -0.60290 -0.59190 -0.58476 -0.54357 -0.48215 -0.41860 -0.29543 -0.28269 -0.17972 -0.17753 -0.13767 -0.11018 -0.07303 -0.03694 -0.02071 0.00743 0.06062 0.07927 0.13198 0.14451 0.16401 0.17722 0.19495 0.21108 0.23111 0.25449 0.29074 0.29567 0.31427 0.36255 0.40576 0.45827 0.49730 0.51610 0.57677 0.62466 0.66089 0.67128 0.72816 0.79660 0.84970 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-0.00006 0.00016 -0.00029 -0.00005 0.00196 0.01303 0.10630 -0.02533 -0.07090 -0.01792 -0.19207 -0.07060 0.16709 0.00003 0.00001 -0.03730 0.00965 0.08125 0.00000 0.00000 0.01004 0.00000 0.08805 -0.00009 -0.02606 0.17756 0.06567 0.02279 0.01729 -0.08961 -0.05596 0.00001 0.00963 0.00003 0.11962 0.10239 -0.12402 -0.10398 -0.08131 0.00008 -0.00017 -0.20303 -0.08120 0.10796 0.00000 -0.03385 -0.07718 0.00005 0.18886 0.18817 0.19418 0.64599 0.48193 -0.67250 0.69575 0.16775 0.48844 0.22357 -0.07829 0.28859 0.01330 -0.00626 0.00957 -0.00702 -0.00284 0.01220 0.00019 0.00037 0.00027 0.00034 -0.00035 0.00072 -0.00576 -0.00702 0.01078 -0.00228 -0.02675 -0.01294 -0.06753 -0.01739 0.06002 0.00001 0.00000 -0.03095 0.00559 0.07813 0.00000 0.00000 0.10288 0.00002 0.44850 -0.00042 -0.37768 1.62438 0.03600 -0.67146 -0.03740 -1.18057 -0.10789 0.00006 -0.42305 0.00000 0.26152 0.30475 -0.31467 -0.52670 0.26939 0.00030 -0.00047 -0.49719 -0.23528 0.58500 0.00003 0.18487 0.15899 -0.00013 -2.34387 -0.49027 -0.68177 -0.96235 -1.09884 0.04051 -0.24152 -0.56273 -0.31065 -0.50077 0.01709 -0.16086 -0.01264 -0.02972 -0.02438 -0.02453 0.00149 -0.00489 0.00036 -0.00007 -0.00006 0.00002 0.00027 -0.00006 0.00460 0.10158 -0.05435 -0.03363 -0.13139 -0.18271 0.01040 -0.03050 -0.09298 -0.00001 -0.00001 0.04135 -0.02907 0.13517 0.00000 0.00001 0.00066 0.00000 0.20337 -0.00018 0.11918 -0.07524 -0.04391 -0.06748 0.01656 -0.02495 0.09264 0.00000 -0.07641 -0.00002 -0.08834 -0.12546 0.09360 -0.10655 0.01119 -0.00005 0.00004 0.02297 -0.06201 0.20625 0.00011 0.00849 0.29211 -0.00011 0.07870 0.73440 0.25584 -0.11746 -0.30315 0.54155 0.73164 -0.42926 0.12656 0.25501 -0.05543 -0.58346 -0.00668 0.00930 0.00343 -0.00086 -0.00171 -0.02924 0.00018 0.00038 0.00016 -0.00006 -0.00071 0.00138 0.00013 0.00082 0.00813 -0.01125 -0.05116 -0.07883 0.01182 -0.02268 -0.05439 0.00000 -0.00001 0.03630 -0.02502 0.07355 0.00000 0.00001 0.01871 0.00002 1.14559 -0.00102 0.35729 -0.48241 -0.17644 -0.60775 0.19120 -0.31195 0.86079 -0.00001 -0.18216 -0.00004 -0.18538 -0.45230 0.34688 0.18063 -0.15914 -0.00006 -0.00031 -0.38398 0.01748 0.14668 0.00008 0.46912 -0.59289 0.00024 0.01779 -1.33277 -1.31193 -0.04934 1.13822 -0.48381 0.12911 -0.31302 -0.04425 -0.14754 0.07368 0.49991 -0.00597 -0.07129 -0.01676 0.00225 0.01047 0.00798 1 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13226 0.85948 0.95225 0.87606 1.18781 1.00087 1.28612 0.39472 0.19041 0.48095 1.15904 0.83140 0.82358 0.73480 0.96373 1.01953 1.17845 0.14331 0.26342 0.47968 1.15946 0.83061 0.90168 0.46082 1.04562 0.98782 1.00889 -0.02798 0.22165 0.27921 1.16063 0.82926 0.97917 0.86220 0.97703 0.72777 0.92370 0.10542 0.10606 0.17151 1.17455 0.81434 0.80523 0.14885 0.91288 0.80201 0.77567 0.02809 -0.02346 0.13975 1.17396 0.81480 0.73332 0.41020 0.76105 0.94327 1.01156 0.02690 0.12598 0.26451 0.48650 0.20525 0.47879 0.13565 0.47562 0.13400 0.45157 0.12075 6.0189 1.1886 0.0010 6.1352 -9.4598 -21.8528 -34.4283 -3.4942 0.0037 -0.0005 12.4538 0.0608 -12.5146 -3.4942 0.0037 -0.0005 46.0396 -1.9698 -0.0067 13.7342 -0.8124 0.0071 -7.0094 -2.2921 0.0007 -0.0012 -374.7407 -92.5085 -31.0443 -5.8344 0.0035 -7.3234 0.0012 -0.0261 0.0029 -68.0122 -98.3114 -30.5454 -0.0018 -0.0028 -0.1614 0 0 0 0 0 0 0 0 0 0 82.04090000000001 AuxInfo=1/0/N:6,5,2,4,3,1/CRV:1.3,2.3,4.1,5.2/rA:10ONN2N1C3C3HHHH/rB:;;s3;s1s2;s3s5;s6;s2;s2;s1;/rC:;;;;;;;;;; 0.000000 2.372667 0.000000 2.668117 3.631207 0.000000 3.395236 4.743829 1.165329 0.000000 1.357303 1.352187 2.385695 3.443752 0.000000 2.352123 2.425096 1.343611 2.508815 1.420078 0.000000 3.372619 2.753799 2.078266 3.148246 2.219861 1.090437 0.000000 2.645711 1.022699 4.473300 5.528524 2.090728 3.365739 3.774441 0.000000 3.296121 1.022328 3.979280 5.140721 2.070980 2.648559 2.549973 1.738445 0.000000 0.991461 2.558482 3.659428 4.346564 2.022097 3.254655 4.208023 2.427129 3.574596 0.000000 9.7383420 2.3041611 1.8632928 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 990 NPrTT= 5188 LenC2= 966 LenP2D= 3834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.49D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -317.301169714599 -317.328347733055 -0.027178018456 -317.355825353335 -0.027477620280 -317.041068034106 0.314757319229 -317.356767540972 -0.315699506866 -317.391873275655 -0.035105734683 -317.392959267159 -0.001085991504 -317.393370685774 -0.000411418615 -317.393377538957 -0.000006853183 -317.393381594381 -0.000004055424 -317.393385517658 -0.000003923277 -317.393385406887 0.000000110771 -317.393385545438 -0.000000138550 -317.393385551329 -0.000000005891 -317.393385555613 -0.000000004284 -317.393385555636 -0.000000000023 -317.393385555642 -0.000000000006 -317.393385556 17 3.161953508544e+02 -1.167308604668e+03 3.163316369843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36803474e+00 4.67630546e-01 3.83145513e-04 1 2 3 4 5 6 7 8 9 10 8 7 7 7 6 6 1 1 1 1 0.010969831 -0.025568604 0.000002058 -0.003613830 0.008590435 0.000002478 0.113821139 0.035367987 0.000016069 -0.114179864 -0.041936428 -0.000005012 0.000309507 0.000611268 -0.000004198 0.012247057 0.030234762 -0.000003115 -0.005408734 -0.011215513 -0.000004731 0.001801773 -0.003847259 0.000000613 -0.002372870 0.000495192 -0.000001812 -0.013574011 0.007268161 -0.000002351 0.114179864 0.032323080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -317.400731365466 -317.400880258311 -0.000148892846 -317.400871408427 0.000008849885 -317.400885098242 -0.000013689815 -317.400887899460 -0.000002801218 -317.400888540772 -0.000000641312 -317.400871912333 0.000016628438 -317.400871931670 -0.000000019336 -317.400871932073 -0.000000000403 -317.400871940957 -0.000000008884 -317.400871941838 -0.000000000882 -317.400871941944 -0.000000000106 -317.400871941948 -0.000000000004 -317.400871941949 -0.000000000001 -317.400871942 14 3.160001938183e+02 -1.165575309778e+03 3.156456665664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 939524096 MDV= 936737808 LenX= 936737808 LenY= 936732743 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= 2346 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 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 -19.030604 -14.351080 -14.317639 -14.257129 -10.264355 -10.166080 -1.248480 -1.228297 -1.079493 -1.003912 -0.857751 -0.771776 -0.744682 -0.685864 -0.671152 -0.645433 -0.598651 -0.587960 -0.583314 -0.545370 -0.485655 -0.418960 -0.306231 -0.289756 -0.187234 -0.176012 -0.140907 -0.113119 -0.076302 -0.046429 -0.025696 0.009760 0.063170 0.079236 0.127464 0.143846 0.158603 0.175941 0.195085 0.208942 0.227926 0.252892 0.292986 0.294071 0.309405 0.352184 0.404163 0.455043 0.492110 0.512907 0.572283 0.598682 0.636785 0.669348 0.722433 0.792913 0.848858 0.909957 1.096334 1.113016 1.163137 1.466918 22.049707 22.363397 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-0.00065 0.00136 -0.00055 0.00138 0.00744 -0.01207 -0.05218 -0.07484 0.01916 -0.01045 -0.06130 0.00000 -0.00001 0.01340 0.03251 0.06748 0.00000 0.00001 0.02314 0.00003 0.00004 1.10630 -0.34681 -0.60355 -0.14832 -0.70052 -0.07773 -0.29573 0.92767 0.00003 -0.11517 0.00008 -0.12359 -0.39366 -0.08808 0.42302 -0.05376 -0.00003 -0.00460 -0.41049 0.17557 0.22713 0.00012 0.32202 -0.54313 -0.00017 -0.00537 0.18617 -1.64838 -0.79565 1.22195 0.61875 0.14474 -0.33709 -0.09847 -0.08490 0.08840 0.52023 -0.00674 -0.06856 -0.02226 0.00029 0.01394 0.00699 1 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13225 0.85950 0.95173 0.87479 1.19759 0.99079 1.28788 0.39899 0.18773 0.48433 1.15905 0.83139 0.82481 0.73520 0.96706 1.01853 1.17184 0.14404 0.25888 0.47372 1.15952 0.83065 0.90131 0.50105 1.02827 0.97748 0.99692 -0.02251 0.22047 0.29408 1.16078 0.82919 0.99140 0.88941 0.92446 0.71689 0.93108 0.10617 0.11601 0.19362 1.17456 0.81436 0.80451 0.15984 0.90821 0.80197 0.77255 0.02889 -0.02327 0.14233 1.17403 0.81472 0.74300 0.41598 0.75816 0.94732 0.99470 0.02158 0.12630 0.25695 0.49303 0.18382 0.47625 0.13463 0.47540 0.13205 0.45925 0.11251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C H H H H -0.365583 -0.584519 0.112761 0.140976 0.416036 -0.252735 0.323153 0.389127 0.392543 0.428241 1.00000 2.45442807e+00 4.72998864e-01 3.74423135e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2385 1.2022 0.0010 6.3533 -9.8546 -21.3426 -34.5540 -3.3931 0.0036 -0.0005 12.0624 0.5745 -12.6369 -3.3931 0.0036 -0.0005 44.4034 -2.0648 -0.0073 13.7758 -0.2681 0.0066 -6.9606 -2.1894 0.0001 -0.0007 -364.3458 -91.8573 -31.2255 -8.7057 0.0078 -11.9512 0.0007 -0.0239 0.0026 -69.0860 -97.5528 -31.2502 -0.0005 -0.0022 -1.6586 0 -317.4008719 4.281E-9 1.111E-4 8.9681274,0.4271004,-9.3952278,-2.5227174,0.0026949,-0.0003962 C01 [X(C2H4N3O1)] 2.1250341 0.4958214 0.0002328 @ 0.000028243 0.000051800 0.000000343 -0.000104743 -0.000026932 0.000000771 -0.000322495 -0.000196294 0.000034495 0.000381828 0.000162630 -0.000019753 0.000054714 -0.000096265 -0.000005517 0.000003985 0.000125871 -0.000007513 0.000000494 -0.000077608 -0.000003178 0.000002074 0.000022093 0.000000654 0.000010966 0.000019075 -0.000000354 -0.000055067 0.000015630 0.000000053 82.04090000000001 AuxInfo=1/0/N:6,5,2,4,3,1/CRV:1.3,2.3,4.1,5.2/rA:10ONN2N1C3C3HHHH/rB:;;s3;s1s2;s3s5;s6;s2;s2;s1;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000193276 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H4N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 82.04090000000001 1 1 AuxInfo=1/0/N:6,5,2,4,3,1/CRV:1.3,2.3,4.1,5.2/rA:10ONN2N1C3C3HHHH/rB:;;s3;s1s2;s3s5;s6;s2;s2;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26201.inp" -scrdir="/scratch/" chk=000193276-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 000193276 1 2 3 4 5 6 7 8 9 10 16 14 14 14 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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| 0.000381 0.000111 0.001756 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.865638e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 216.5285800006 68 160 68 22 22 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 82.04090000000001 AuxInfo=1/0/N:6,5,2,4,3,1/CRV:1.3,2.3,4.1,5.2/rA:10ONN2N1C3C3HHHH/rB:;;s3;s1s2;s3s5;s6;s2;s2;s1;/rC:;;;;;;;;;; 0.000000 2.372667 0.000000 2.668117 3.631207 0.000000 3.395236 4.743828 1.165328 0.000000 1.357303 1.352187 2.385696 3.443752 0.000000 2.352123 2.425096 1.343612 2.508815 1.420078 0.000000 3.372619 2.753799 2.078265 3.148245 2.219861 1.090436 0.000000 2.645712 1.022699 4.473300 5.528524 2.090729 3.365739 3.774442 0.000000 3.296121 1.022328 3.979280 5.140721 2.070980 2.648559 2.549973 1.738445 0.000000 0.991461 2.558482 3.659428 4.346564 2.022097 3.254655 4.208023 2.427130 3.574597 0.000000 C2H4N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 82.04090000000001 AuxInfo=1/0/N:6,5,2,4,3,1/CRV:1.3,2.3,4.1,5.2/rA:10ONN2N1C3C3HHHH/rB:;;s3;s1s2;s3s5;s6;s2;s2;s1;/rC:;;;;;;;;;; 9.7383408 2.3041612 1.8632928 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= 990 NPrTT= 5188 LenC2= 966 LenP2D= 3834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.49D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -317.304498833377 -317.330739612712 -0.026240779335 -317.345084802227 -0.014345189515 -317.074971265681 0.270113536547 -317.372230411149 -0.297259145468 -317.396536498414 -0.024306087265 -317.400318998483 -0.003782500069 -317.400867669058 -0.000548670575 -317.400881248767 -0.000013579709 -317.400886774785 -0.000005526017 -317.400887572954 -0.000000798169 -317.400871918097 0.000015654856 -317.400871914871 0.000000003226 -317.400871921684 -0.000000006812 -317.400871946522 -0.000000024839 -317.400871947463 -0.000000000941 -317.400871947470 -0.000000000007 -317.400871947471 -0.000000000001 -317.400871947 18 3.160001930237e+02 -1.165575315785e+03 3.156456708132e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 939524096 MDV= 936737696 LenX= 936737696 LenY= 936732631 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= 2346 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644571. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.07D-15 3.03D-09 XBig12= 3.80D+02 1.82D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.07D-15 3.03D-09 XBig12= 1.69D+02 3.02D+00. 30 vectors produced by pass 2 Test12= 3.07D-15 3.03D-09 XBig12= 7.87D-01 1.69D-01. 30 vectors produced by pass 3 Test12= 3.07D-15 3.03D-09 XBig12= 2.09D-04 3.30D-03. 20 vectors produced by pass 4 Test12= 3.07D-15 3.03D-09 XBig12= 4.01D-08 3.52D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 3.03D-09 XBig12= 2.97D-12 2.68D-07. 1 vectors produced by pass 6 Test12= 3.07D-15 3.03D-09 XBig12= 2.97D-16 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 144 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.653 5.869 40.426 -0.004 0.001 18.432 240.513 36.382 75.778 -0.006 0.004 24.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT94.800S 2017-10-22T17:18:37.000+02:00 -19.03060 -14.35108 -14.31764 -14.25713 -10.26436 -10.16608 -1.24848 -1.22830 -1.07949 -1.00391 -0.85775 -0.77178 -0.74468 -0.68586 -0.67115 -0.64543 -0.59865 -0.58796 -0.58331 -0.54537 -0.48565 -0.41896 -0.30623 -0.28976 -0.18723 -0.17601 -0.14091 -0.11312 -0.07630 -0.04643 -0.02570 0.00976 0.06317 0.07924 0.12747 0.14385 0.15860 0.17594 0.19508 0.20894 0.22793 0.25289 0.29299 0.29407 0.30941 0.35219 0.40416 0.45505 0.49211 0.51291 0.57228 0.59868 0.63678 0.66935 0.72243 0.79291 0.84886 0.90996 1.09634 1.11302 1.16314 1.46692 22.04971 22.36340 31.00092 31.21615 31.30214 41.25646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C H H H H -0.365584 -0.584526 0.112760 0.140977 0.416043 -0.252736 0.323153 0.389128 0.392545 0.428240 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N N C C 0.062656 0.197147 0.112760 0.140977 0.416043 0.070417 1.00000 -2.12180835e+00 -5.09433548e-01 2.32401976e-04 8.56529125e+01 5.86915787e+00 4.04260865e+01 -4.34557510e-03 1.24693059e-03 1.84315282e+01 -0.0014 -0.0012 -0.0010 6.2121 7.3901 11.2733 102.6900 155.6034 284.6912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 102.6888 155.6031 284.6900 393.8871 449.5644 473.3638 526.4943 592.9648 629.1262 668.7976 724.9957 917.2916 1020.9020 1091.0977 1163.1669 1337.9508 1496.6225 1616.3237 1668.5203 2108.2339 3200.9033 3504.9815 3573.5796 3631.0649 3.2459 7.6907 1.2364 5.4186 3.7302 1.1292 4.9228 1.7822 5.0478 1.4110 2.3049 5.3433 1.6696 1.2827 2.0965 1.7928 4.3246 3.4590 1.3428 13.4903 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