Gaussian 09 GINC-KIMIK2064 CBGUSER 000223579 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 82.0376 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19783.inp" -scrdir="/scratch/" chk=000223579.chk nprocshared=4 mem=3GB #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 000223579 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 6 6 6 4 13 5 5 6 9 5 7 8 10 11 12 1.4241 0.9982 1.222 1.3854 1.4773 1.0112 1.5301 1.1065 1.1086 1.1024 1.1101 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 5 5 6 1 1 1 5 5 7 2 2 3 3 3 3 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 13 6 9 9 5 7 8 7 8 8 3 4 4 10 11 12 11 12 12 109.9334 120.7115 122.6574 116.5775 109.5333 104.0817 108.3689 113.9235 110.7817 109.8258 122.809 120.711 116.4635 110.6619 110.431 110.9052 107.8216 109.2224 107.6976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 13 13 13 6 6 9 9 5 5 5 9 9 9 1 1 7 7 8 8 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 7 8 2 4 2 4 10 11 12 10 11 12 2 3 2 3 2 3 -28.7332 -150.9146 92.2303 -0.9838 -179.5117 -178.2315 3.2406 121.1381 1.8285 -117.4823 -61.4528 179.2376 59.9269 20.3304 -161.1087 136.4224 -45.0167 -99.1604 79.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 60 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1251 LenP2D= 4811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00648 0.01066 0.01210 0.01874 0.03581 0.07051 0.07159 0.07616 0.08038 0.12590 0.14133 0.14404 0.15741 0.16105 0.16274 0.16614 0.22044 0.22578 0.24012 0.26946 0.30408 0.32777 0.32926 0.32976 0.33411 0.33559 0.34585 0.42437 0.44912 0.46037 0.49888 0.78333 RFO step: Lambda=-3.10068224D-07. 1 2 3 0.00295094 0.00000597 0.00000000 0.00000568 0.00000202 0.00000202 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 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.73254 1.89419 2.40503 2.59771 2.77876 1.93062 2.91893 2.09773 2.09733 2.08862 2.08083 2.08845 1.84748 2.14071 2.07222 2.07026 1.91500 1.91923 1.91822 1.90987 1.91081 1.89050 2.16272 2.08343 2.03704 1.94038 1.87781 1.93942 1.90008 1.90436 1.90089 0.00571 -2.09580 2.10775 -0.00118 3.14007 3.14055 -0.00139 2.07042 -0.00859 -2.08802 -1.07131 3.13287 1.05343 -0.00383 3.13809 2.10335 -1.03791 -2.11036 1.03156 0.00023 -0.00001 0.00015 -0.00003 -0.00006 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00013 0.00012 0.00009 -0.00006 -0.00003 0.00001 -0.00004 0.00003 -0.00006 0.00008 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00043 -0.00021 0.00044 0.00005 -0.00016 0.00010 -0.00003 -0.00014 0.00009 0.00001 0.00000 0.00001 -0.00010 0.00016 -0.00081 0.00064 -0.00016 -0.00023 0.00018 0.00047 -0.00047 0.00022 0.00017 -0.00001 -0.00017 0.00001 -0.00028 0.00011 0.00019 -0.00010 0.00008 -0.00484 -0.00517 -0.00541 0.00064 0.00094 0.00085 0.00114 0.00068 0.00062 0.00063 0.00047 0.00041 0.00041 0.00501 0.00474 0.00492 0.00465 0.00517 0.00490 0.00042 0.00001 -0.00014 -0.00002 -0.00009 -0.00003 0.00003 -0.00011 -0.00005 -0.00002 0.00006 0.00002 -0.00001 -0.00004 -0.00035 0.00038 0.00053 -0.00047 -0.00026 0.00005 0.00000 0.00014 -0.00034 0.00039 -0.00005 0.00005 0.00013 0.00014 -0.00005 -0.00014 -0.00014 0.00026 0.00016 0.00043 0.00052 0.00018 0.00019 -0.00016 0.00173 0.00168 0.00169 0.00206 0.00201 0.00202 -0.00041 -0.00008 -0.00063 -0.00030 -0.00042 -0.00010 0.00085 -0.00020 0.00030 0.00003 -0.00026 0.00007 0.00000 -0.00024 0.00004 -0.00001 0.00006 0.00003 -0.00011 0.00013 -0.00115 0.00103 0.00037 -0.00070 -0.00007 0.00052 -0.00047 0.00035 -0.00017 0.00039 -0.00022 0.00006 -0.00014 0.00025 0.00013 -0.00024 -0.00006 -0.00458 -0.00501 -0.00497 0.00116 0.00111 0.00104 0.00099 0.00241 0.00230 0.00231 0.00253 0.00242 0.00244 0.00460 0.00465 0.00429 0.00435 0.00475 0.00481 2.73338 1.89399 2.40533 2.59774 2.77851 1.93069 2.91893 2.09749 2.09737 2.08861 2.08089 2.08848 1.84737 2.14084 2.07106 2.07129 1.91537 1.91853 1.91815 1.91039 1.91034 1.89085 2.16255 2.08381 2.03682 1.94044 1.87767 1.93967 1.90022 1.90412 1.90084 0.00113 -2.10081 2.10278 -0.00002 3.14118 -3.14159 -0.00040 2.07283 -0.00628 -2.08571 -1.06878 3.13529 1.05587 0.00077 -3.14044 2.10765 -1.03357 -2.10561 1.03637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000054 0.007688 0.002952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.862111e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 4 4 6 6 6 4 13 5 5 6 9 5 7 8 10 11 12 1.446 1.0024 1.2727 1.3746 1.4705 1.0216 1.5446 1.1101 1.1099 1.1053 1.1011 1.1052 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 5 5 6 1 1 1 5 5 7 2 2 3 3 3 3 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 13 6 9 9 5 7 8 7 8 8 3 4 4 10 11 12 11 12 12 105.8525 122.6536 118.7293 118.6171 109.7214 109.964 109.9059 109.4275 109.4816 108.3176 123.9145 119.3716 116.7139 111.1757 107.5908 111.1208 108.8668 109.1117 108.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 13 13 13 6 6 9 9 5 5 5 9 9 9 1 1 7 7 8 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 8 2 4 2 4 10 11 12 10 11 12 2 3 2 3 2 0.3274 -120.0803 120.7653 -0.0676 179.9126 -180.0597 -0.0795 118.6264 -0.4919 -119.6348 -61.3815 179.5002 60.3573 -0.2197 -180.2008 120.5131 -59.468 -120.9147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.679386 0.000000 3.656856 2.290732 0.000000 1.424062 2.396710 2.479886 0.000000 2.413734 1.222013 1.385439 1.530066 0.000000 4.883047 2.812650 1.477312 3.864078 2.488470 0.000000 2.004745 3.231294 2.743669 1.106481 2.222266 4.182106 0.000000 2.062010 3.002410 2.931756 1.108576 2.184877 4.297859 1.812534 0.000000 3.998798 3.201973 1.011224 2.664574 2.110451 2.131146 2.589242 2.984187 0.000000 5.621491 3.578914 2.132387 4.490259 3.221530 1.102411 4.846159 4.685797 2.523251 0.000000 4.860721 2.379481 2.135381 4.098456 2.577066 1.110139 4.612097 4.583007 3.025113 1.787970 0.000000 5.463292 3.552641 2.135508 4.484663 3.203034 1.102529 4.580089 5.060495 2.518371 1.797558 1.786653 0.000000 0.998212 2.188728 3.775849 1.998412 2.401431 4.788446 2.815703 2.555818 4.337488 5.533681 4.544071 5.439409 0.000000 9.5199843 2.0643125 1.7512715 -9.93482 -0.98891 -0.92589 -0.85328 -0.67685 -0.61933 -0.54703 -0.49546 -0.43994 -0.42691 -0.40970 -0.39557 -0.36931 -0.35013 -0.34061 -0.27484 -0.23223 -0.22875 -0.20796 -0.02392 0.04313 0.06229 0.09382 0.11866 0.12875 0.13759 0.15587 0.16821 0.17878 0.20217 0.21900 0.22789 0.26588 0.27197 0.29590 0.32375 0.35992 0.38668 0.40389 0.44101 0.51679 0.53235 0.55979 0.59916 0.61645 0.67335 0.73212 0.80132 0.82164 0.84034 0.87164 0.88620 0.90029 0.96618 1.01510 1.04509 1.05837 1.08974 1.10649 1.21703 1.33609 1.61478 1.65783 22.37450 22.53183 22.56743 31.45495 41.48992 41.53201 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 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 -18.74951 -18.74733 -14.03709 -10.00890 -9.95302 -9.93482 -0.98891 -0.92589 -0.85328 -0.67685 -0.61933 -0.54703 -0.49546 -0.43994 -0.42691 -0.40970 -0.39557 -0.36931 -0.35013 -0.34061 -0.27484 -0.23223 -0.22875 -0.20796 -0.02392 0.04313 0.06229 0.09382 0.11866 0.12875 0.13759 0.15587 0.16821 0.17878 0.20217 0.21900 0.22789 0.26588 0.27197 0.29590 0.32375 0.35992 0.38668 0.40389 0.44101 0.51679 0.53235 0.55979 0.59916 0.61645 0.67335 0.73212 0.80132 0.82164 0.84034 0.87164 0.88620 0.90029 0.96618 1.01510 1.04509 1.05837 1.08974 1.10649 1.21703 1.33609 1.61478 1.65783 22.37450 22.53183 22.56743 31.45495 41.48992 41.53201 -0.00049 0.58058 0.00000 0.00000 0.00000 0.00000 -0.02934 -0.12162 -0.00066 -0.03128 0.03220 -0.00882 0.01051 -0.00901 -0.01186 0.00932 -0.00148 0.01188 -0.00047 0.01110 -0.04609 0.00581 0.00752 -0.00025 0.00684 -0.02421 0.04766 0.01240 0.01532 0.01471 -0.01235 0.01057 0.00305 -0.00604 -0.01119 -0.00985 0.00269 0.00548 -0.02043 -0.00375 0.00019 -0.01643 -0.00796 0.00200 0.00373 -0.00569 0.00888 0.02035 0.00009 0.00526 0.00998 -0.00065 -0.00479 0.01228 0.01365 0.01782 -0.00078 -0.00332 -0.03534 -0.00790 -0.02862 0.01353 0.00520 0.01611 0.04358 0.01983 -0.08726 -0.10346 -0.00329 -0.00063 -0.00247 -0.00104 -1.65222 0.51487 -0.00038 0.45929 0.00001 0.00002 0.00004 0.00000 -0.03897 -0.16158 -0.00088 -0.04177 0.04302 -0.01187 0.01427 -0.01211 -0.01584 0.01262 -0.00206 0.01591 -0.00056 0.01495 -0.06194 0.00771 0.01021 -0.00022 0.00912 -0.03159 0.06355 0.01673 0.01945 0.01963 -0.01651 0.01300 0.00425 -0.00840 -0.01452 -0.01336 0.00343 0.00879 -0.02743 -0.00430 0.00134 -0.02421 -0.01143 0.00192 0.00623 -0.00865 0.01237 0.02870 0.00209 0.00923 0.01414 -0.00058 -0.00795 0.01885 0.02046 0.02673 -0.00093 -0.00303 -0.05289 -0.01295 -0.04453 0.02112 0.00752 0.02607 0.07017 0.03268 -0.14708 -0.17433 0.00072 0.00017 0.00065 0.00071 1.79828 -0.56114 -0.00009 0.00853 -0.00005 -0.00016 -0.00019 -0.00002 0.11250 0.46440 0.00268 0.12263 -0.12627 0.03668 -0.04612 0.03646 0.04649 -0.03933 0.00710 -0.04786 0.00039 -0.04590 0.18714 -0.02037 -0.03240 -0.00180 -0.02483 0.06853 -0.17000 -0.05075 -0.02487 -0.05191 0.04337 -0.01097 -0.01655 0.03266 0.03048 0.04001 -0.00538 -0.06086 0.07684 -0.00572 -0.03252 0.12516 0.05249 0.01531 -0.05171 0.04596 -0.04301 -0.11122 -0.05896 -0.07918 -0.05359 -0.00422 0.06990 -0.11012 -0.11614 -0.13541 -0.01036 -0.03521 0.29476 0.10125 0.28725 -0.13677 -0.04096 -0.19276 -0.50219 -0.25981 1.28299 1.53282 0.01361 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-0.12823 -0.02879 0.34708 0.13347 0.58720 -0.02821 0.41791 0.08217 -0.59576 0.25114 -0.30313 -0.24999 -0.47919 -0.29872 0.56197 -0.50450 -1.34531 0.04911 0.59060 0.55502 0.12992 -0.61533 1.75577 1.47466 0.10457 0.08386 0.04260 -0.02082 0.00096 -0.17160 0.02945 0.04767 0.00577 0.01003 0.00001 -0.00002 -0.00012 -0.00010 -0.00018 -0.00046 0.00332 -0.00200 0.02785 0.07551 0.09556 0.01527 0.06336 0.08918 0.04007 0.06349 0.17645 -0.08308 -0.10628 -0.08727 -0.02650 -0.07707 0.07521 -0.02681 0.04920 0.00584 0.00544 -0.00957 -0.01050 -0.04384 -0.09052 0.01381 -0.10950 -0.06652 0.00292 -0.00184 -0.04194 0.03984 -0.01858 0.04273 -0.02174 0.05716 0.02875 -0.05639 0.11951 -0.02623 0.00215 0.01320 -0.14602 0.00107 -0.03991 -0.08049 -0.06168 -0.00329 0.05543 -0.10922 0.37714 -0.12892 -0.23831 0.45316 0.39411 -1.10366 -0.25800 0.28175 0.44550 0.21281 0.05178 -0.00348 0.01036 0.02259 -0.00099 0.00727 0.00075 -0.00072 -0.00005 0.00005 -0.00039 -0.00023 0.00022 0.00398 -0.00358 0.00242 -0.00715 0.00306 0.01429 0.00461 0.03025 0.04779 0.03271 0.03489 0.11828 -0.05722 -0.08408 -0.08307 -0.04628 -0.06861 0.07683 -0.03074 0.17454 0.08312 0.26111 -0.55378 -0.12759 -1.15608 -0.87199 -0.08752 -1.42002 -1.02132 0.05893 -0.09661 0.00245 0.19093 -0.22305 0.17412 -0.36347 0.24890 0.15073 -0.59280 0.91195 0.19166 0.06912 -0.18499 0.06086 -0.17470 0.16257 -0.09181 -0.33210 -0.05123 0.28584 -0.50324 -1.61158 0.15517 0.15674 -0.50941 -0.10471 1.90809 0.46406 -0.80416 -0.27900 0.21746 -0.03022 0.03474 -0.01706 -0.17289 0.04364 0.02285 0.00310 0.00380 -0.00005 0.00021 -0.00011 -0.00003 0.00003 -0.00006 0.03215 0.11985 -0.00275 0.06643 -0.09537 0.04202 0.14262 -0.06684 0.03990 0.12537 -0.06303 -0.02560 0.02104 0.01511 -0.14534 0.01729 0.01953 -0.00235 -0.00074 -0.05034 0.11709 0.05205 0.13021 0.03414 -0.02306 -0.09168 -0.00548 -0.01933 -0.00980 -0.02175 0.00891 -0.06725 -0.02219 -0.01596 -0.01828 -0.01826 0.04491 0.06655 -0.00347 0.05351 -0.07552 -0.12375 0.05322 0.16021 -0.32081 -0.19929 -0.07328 0.15968 0.34529 0.13495 0.05224 -0.33702 -1.08582 0.04032 -0.36537 0.22382 0.27710 0.17828 -0.01729 0.09203 0.31623 0.43509 0.00320 0.00198 -0.00082 0.00653 -0.01703 0.00968 -0.00009 0.00074 0.00057 0.00006 0.00062 0.00034 -0.00019 0.00252 -0.00856 0.02061 -0.03467 0.00769 0.08163 -0.04223 0.05381 0.09704 -0.05560 -0.00394 -0.00016 0.00400 -0.07227 0.04303 0.06805 0.01093 -0.01551 -0.09848 0.70276 0.20650 0.78322 0.28631 -0.26418 -1.13435 -0.12874 0.13643 0.28486 -0.29472 0.05539 -0.26193 -0.21540 0.01924 -0.16551 -0.52257 -0.09042 -0.09064 -0.17570 0.06511 -0.02067 -0.32034 -0.13296 -0.14347 0.04848 -0.16408 -0.28502 -0.73419 -0.51653 -0.43641 -0.03153 -1.33757 1.33141 0.25924 0.78285 -0.02220 -0.51837 -0.47634 -0.34807 -0.24991 -0.21195 -0.16706 -0.01602 -0.01894 -0.01531 -0.03152 -0.03733 0.01096 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13230 0.85956 0.94346 0.88905 1.12648 1.02512 1.30791 0.40762 0.24653 0.50727 1.13244 0.85928 0.96953 0.83794 1.29735 1.06784 1.04840 0.45806 0.21140 0.37860 1.15916 0.83124 0.82394 0.69444 0.95060 0.98606 1.17444 0.09924 0.17293 0.48328 1.17433 0.81426 0.74632 0.60893 0.78985 0.86545 0.96932 0.08864 0.10149 0.22518 1.17451 0.81422 0.79740 0.20507 0.89389 0.87003 0.74202 0.07147 0.06739 0.14056 1.17424 0.81446 0.73124 0.69767 0.80328 0.93319 0.95115 0.10017 0.20236 0.20233 0.51166 0.26591 0.51195 0.26786 0.49951 0.19335 0.51246 0.25752 0.50001 0.22260 0.51226 0.25634 0.47078 0.16589 -3.4658 -2.8996 0.0376 4.5189 -38.0465 -34.1323 -36.4039 2.5538 -2.5728 -0.1756 -1.8523 2.0620 -0.2097 2.5538 -2.5728 -0.1756 -30.4567 3.0242 9.1552 3.5940 9.8841 -1.4367 2.2934 2.6393 5.7221 -0.5208 -694.2726 -144.0828 -55.0052 28.5183 -4.0690 13.5366 5.5503 4.6061 8.6104 -117.4540 -114.0816 -33.7356 -0.9920 0.7998 1.3410 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.668730 0.000000 3.705232 2.337022 0.000000 1.445996 2.435976 2.486878 0.000000 2.446258 1.272686 1.374649 1.544630 0.000000 4.942882 2.883890 1.470459 3.878961 2.496637 0.000000 2.102205 3.153865 2.776274 1.110072 2.181462 4.181417 0.000000 2.101315 3.156539 2.774500 1.109860 2.182004 4.181175 1.799572 0.000000 4.007166 3.231924 1.021639 2.605417 2.069664 2.155235 2.643993 2.639350 0.000000 5.604797 3.632432 2.134943 4.499999 3.219337 1.105250 4.899992 4.554913 2.558527 0.000000 4.870950 2.404982 2.086481 4.081615 2.547238 1.101127 4.525186 4.530359 3.007407 1.794757 0.000000 5.611487 3.642765 2.134194 4.501830 3.224351 1.105160 4.555993 4.896439 2.552006 1.800780 1.795202 0.000000 1.002361 2.022076 3.664863 1.971669 2.293942 4.682654 2.726149 2.729186 4.205479 5.382307 4.396259 5.390733 0.000000 9.3716881 2.0440657 1.7152658 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= 73 73 73 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1249 LenP2D= 4805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.156671022716 -323.081971744704 0.074699278012 -323.269139471831 -0.187167727127 -323.283591186082 -0.014451714251 -323.316627897840 -0.033036711758 -323.319693562597 -0.003065664758 -323.319818653541 -0.000125090944 -323.319822892149 -0.000004238607 -323.319842758511 -0.000019866363 -323.319842722156 0.000000036355 -323.319842827730 -0.000000105575 -323.319842837642 -0.000000009912 -323.319842845554 -0.000000007912 -323.319842845899 -0.000000000345 -323.319842845900 -0.000000000002 -323.319842846 15 3.220859641108e+02 -1.243373118391e+03 3.552221590027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 402653184 MDV= 398765593 LenX= 398765593 LenY= 398759676 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36353385e+00 -1.14079408e+00 1.47895805e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 0.021084115 0.016633506 0.001836254 0.006080304 0.065797000 -0.014581170 -0.007417663 0.015511730 -0.002138490 0.006000352 -0.006591868 0.002296892 -0.013352738 -0.066208127 0.013375840 -0.000365318 0.002721691 -0.001713141 -0.007990907 -0.002859077 -0.003024624 -0.007211949 -0.004726849 -0.001375316 0.005458242 -0.007996550 0.001805632 -0.001936224 -0.001230892 -0.000838839 0.004196970 -0.006840879 0.001160380 -0.001232252 -0.000896153 0.001762023 -0.003312931 -0.003313530 0.001434559 0.066208127 0.016637261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -323.326404876749 -323.326484987880 -0.000080111132 -323.326484358427 0.000000629453 -323.326485402692 -0.000001044265 -323.326531749954 -0.000046347262 -323.326531773758 -0.000000023803 -323.326531805329 -0.000000031571 -323.326531811109 -0.000000005780 -323.326531818415 -0.000000007305 -323.326531818606 -0.000000000191 -323.326531818604 0.000000000003 -323.326531819 11 3.218662301664e+02 -1.239482401635e+03 3.533658181896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 402653184 MDV= 398765593 LenX= 398765593 LenY= 398759676 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= 2775 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 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 -18.753528 -18.747054 -14.048679 -10.015168 -9.957470 -9.941276 -0.969092 -0.916096 -0.861923 -0.685064 -0.622387 -0.550490 -0.491144 -0.433411 -0.432610 -0.414864 -0.401863 -0.370887 -0.353044 -0.332403 -0.278417 -0.236478 -0.229255 -0.208807 -0.034599 0.031771 0.062953 0.089767 0.114503 0.124096 0.138209 0.156116 0.163311 0.175590 0.192608 0.209201 0.223549 0.253754 0.275347 0.282257 0.319940 0.358027 0.376713 0.395865 0.442647 0.491750 0.515834 0.550383 0.588218 0.612843 0.701468 0.704609 0.805942 0.814540 0.839934 0.868305 0.884689 0.921114 0.968786 1.027625 1.038892 1.046119 1.075076 1.104949 1.214670 1.326354 1.612351 1.658562 22.367159 22.524282 22.560716 31.444510 41.490085 41.527349 29.118190 29.118880 22.046591 15.958299 15.958424 15.958230 2.407522 2.596126 2.136612 1.584419 1.671989 1.632608 1.511190 1.626712 1.084714 1.755104 1.044211 1.403083 1.934331 1.571165 2.306219 1.967477 2.325281 2.215740 2.134131 1.421887 1.583690 1.432551 1.196027 1.228822 1.250058 1.629466 0.973038 1.234676 1.657155 1.810878 1.380553 1.991729 1.702928 1.079655 2.080560 1.987256 3.200506 1.189413 1.936532 3.321177 2.175870 2.325912 2.459340 2.345373 2.320992 2.638800 2.983982 2.694297 3.009797 2.693301 3.067195 2.475858 2.907671 2.806012 2.527163 2.633190 2.575012 2.657571 2.742179 3.772687 4.916898 4.924686 57.410207 57.390640 57.384822 80.073259 105.853156 105.845784 3.218662301664D+02 PT278.800S Sun Dec 3 09:55:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.445292 -0.260840 -0.375323 -0.383762 0.223431 -0.610112 0.222428 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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|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13234 0.85951 0.94671 0.89924 1.08941 1.00287 1.35020 0.39949 0.23602 0.53391 1.13253 0.85921 0.97139 0.86568 1.28822 1.03548 1.05151 0.47077 0.22725 0.40181 1.15915 0.83125 0.82377 0.69153 0.95518 0.97931 1.17891 0.08199 0.16841 0.48598 1.17434 0.81427 0.74204 0.61954 0.77725 0.87309 0.96240 0.08724 0.10613 0.20655 1.17457 0.81424 0.79571 0.22702 0.88699 0.86202 0.72602 0.07453 0.05881 0.16502 1.17424 0.81446 0.73284 0.69809 0.80105 0.93831 0.95142 0.09454 0.19697 0.19961 0.51050 0.27151 0.51057 0.27136 0.49565 0.19297 0.51078 0.25691 0.50327 0.21715 0.51082 0.25729 0.46628 0.16661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.449696 -0.303841 -0.355466 -0.362857 0.215060 -0.601522 0.217988 0.218070 0.311371 0.232311 0.279586 0.231887 0.367110 0.00000 -1.64465413e+00 -1.24874897e+00 2.56703886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1803 -3.1740 0.6525 5.2891 -39.5884 -34.3163 -36.6412 2.6226 0.3643 -0.0529 -2.7398 2.5323 0.2074 2.6226 0.3643 -0.0529 -39.8827 0.3167 11.8848 2.4414 9.0076 6.0103 0.5167 2.6647 4.5599 -0.9058 -712.8384 -151.1617 -52.7832 27.4287 22.7721 12.8168 5.6793 16.7033 5.5210 -120.9767 -116.2525 -34.4362 -1.8045 3.4954 1.9838 0 -323.3265318 7.085E-9 9.091E-5 -2.0369447,1.8827108,0.1542339,1.9498342,0.2708542,-0.0393277 C01 [X(C3H7N1O2)] -1.6446541 -1.248749 0.2567039 @ 0.000223934 0.000107484 -0.000011942 -0.000048131 0.000154671 -0.000002987 -0.000199548 0.000098391 0.000025602 -0.000245914 -0.000174657 0.000075717 0.000048223 -0.000225772 -0.000012398 0.000090948 -0.000025049 -0.000017749 0.000032896 0.000043088 -0.000028092 0.000000848 0.000029999 -0.000023611 0.000127607 -0.000016967 -0.000020772 -0.000012796 -0.000013258 0.000027541 0.000004515 0.000020679 -0.000007776 -0.000018064 0.000017051 -0.000000436 -0.000004519 -0.000015660 -0.000003097 82.0376 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223579 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1802.inp" -scrdir="/scratch/" chk=000223579-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 000223579 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000088 0.017938 0.005627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.742091e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 240.9238317832 74 172 74 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.668729 0.000000 3.705232 2.337021 0.000000 1.445996 2.435976 2.486878 0.000000 2.446258 1.272686 1.374649 1.544630 0.000000 4.942882 2.883890 1.470458 3.878961 2.496637 0.000000 2.102205 3.153865 2.776275 1.110072 2.181462 4.181416 0.000000 2.101315 3.156539 2.774500 1.109860 2.182004 4.181175 1.799573 0.000000 4.007166 3.231923 1.021639 2.605417 2.069664 2.155235 2.643993 2.639351 0.000000 5.604797 3.632432 2.134943 4.500000 3.219337 1.105251 4.899992 4.554913 2.558527 0.000000 4.870950 2.404982 2.086481 4.081615 2.547239 1.101126 4.525187 4.530359 3.007407 1.794757 0.000000 5.611487 3.642765 2.134194 4.501830 3.224351 1.105160 4.555994 4.896439 2.552007 1.800780 1.795202 0.000000 1.002361 2.022076 3.664863 1.971669 2.293941 4.682653 2.726148 2.729185 4.205478 5.382307 4.396259 5.390733 0.000000 C3H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:3.3,6.1/rA:13OO1NCC3CHHHHHHH/rB:;;s1;s2s3s4;s3;s4;s4;s3;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 9.3716903 2.0440658 1.7152659 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= 1275 NPrTT= 6475 LenC2= 1249 LenP2D= 4805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.162647425426 -323.046863187595 0.115784237832 -323.270298281216 -0.223435093621 -323.300370744605 -0.030072463390 -323.321653042134 -0.021282297529 -323.326340355144 -0.004687313010 -323.326479780410 -0.000139425266 -323.326483699453 -0.000003919043 -323.326525593449 -0.000041893996 -323.326525117017 0.000000476432 -323.326525703688 -0.000000586671 -323.326525715764 -0.000000012076 -323.326525719319 -0.000000003556 -323.326525719693 -0.000000000373 -323.326525719693 0.000000000000 -323.326525720 15 3.218662590424e+02 -1.239482497151e+03 3.533658806057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 939524096 MDV= 935636381 LenX= 935636381 LenY= 935630464 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4759993. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.86D-15 2.38D-09 XBig12= 6.55D+01 4.40D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.86D-15 2.38D-09 XBig12= 3.00D+01 1.69D+00. 39 vectors produced by pass 2 Test12= 2.86D-15 2.38D-09 XBig12= 4.89D-02 3.83D-02. 39 vectors produced by pass 3 Test12= 2.86D-15 2.38D-09 XBig12= 2.44D-05 1.03D-03. 20 vectors produced by pass 4 Test12= 2.86D-15 2.38D-09 XBig12= 1.66D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 2.86D-15 2.38D-09 XBig12= 4.78D-13 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.236 -3.818 48.679 0.021 0.002 30.536 85.076 -15.621 98.134 0.029 -0.018 44.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT156.600S Sun Dec 3 09:56:52 2017 -18.75352 -18.74706 -14.04868 -10.01516 -9.95747 -9.94128 -0.96909 -0.91610 -0.86192 -0.68506 -0.62239 -0.55049 -0.49114 -0.43341 -0.43261 -0.41486 -0.40186 -0.37089 -0.35304 -0.33240 -0.27842 -0.23648 -0.22925 -0.20881 -0.03461 0.03177 0.06295 0.08977 0.11450 0.12410 0.13822 0.15612 0.16335 0.17560 0.19261 0.20922 0.22357 0.25375 0.27536 0.28222 0.31995 0.35803 0.37671 0.39588 0.44265 0.49177 0.51583 0.55039 0.58822 0.61284 0.70147 0.70459 0.80592 0.81450 0.83994 0.86831 0.88469 0.92111 0.96878 1.02762 1.03889 1.04612 1.07506 1.10495 1.21466 1.32637 1.61236 1.65857 22.36716 22.52427 22.56071 31.44451 41.49008 41.52735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.449703 -0.303864 -0.355497 -0.362820 0.215094 -0.601458 0.217978 0.218058 0.311374 0.232297 0.279559 0.231876 0.367107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.082596 -0.303864 -0.044123 0.073216 0.215094 0.142273 0.00000 1.64189744e+00 -1.27840184e+00 -3.39289149e-03 5.92359314e+01 -3.81811733e+00 4.86786437e+01 2.07832807e-02 2.15108123e-03 3.05360663e+01 -9.4203 -8.1295 0.0005 0.0006 0.0010 9.3345 59.1707 98.1414 164.1760 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 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 59.1244 98.1062 164.1752 211.5870 335.4407 436.5412 454.8239 548.8802 595.9425 665.4119 863.9963 1000.4106 1015.9210 1070.9156 1123.0067 1136.9331 1184.6340 1240.5034 1260.8393 1396.7329 1423.5835 1463.7586 1472.5859 1485.8749 1527.8105 1629.2992 2955.6072 2986.1367 2995.7181 3067.9445 3118.1294 3382.7478 3549.2102 3.2574 1.0883 2.6809 3.7628 5.4773 4.6883 1.1900 1.6814 1.4394 4.2339 3.4848 6.4876 1.9083 4.3100 1.2903 1.6012 1.0707 1.6525 1.5313 1.3366 1.1566 1.1974 1.0713 1.0447 1.6305 6.2452 1.0563 1.0348 1.1049 1.1029 1.0988 1.0642 1.0775 0.0067 0.0062 0.0426 0.0993 0.3631 0.5264 0.1450 0.2984 0.3012 1.1045 1.5327 3.8255 1.1604 2.9123 0.9588 1.2194 0.8853 1.4983 1.4343 1.5363 1.3810 1.5116 1.3687 1.3589 2.2423 9.7678 5.4367 5.4368 5.8421 6.1160 6.2944 7.1751 7.9971 3.0667 0.1227 5.4493 1.8845 45.5444 0.9135 73.4511 177.8102 18.1945 8.8528 4.4457 88.7199 0.9071 23.4968 0.0202 61.5517 4.4063 14.3685 114.9153 162.4848 19.5149 37.1742 1.3098 17.9083 86.6839 162.6238 56.4071 55.1349 41.7281 34.8585 1.9897 54.6364 22.3576 8 8 7 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 0.12 -0.09 0.33 -0.45 0.09 -0.33 -0.46 0.00 0.00 0.16 -0.11 0.11 0.22 0.00 0.00 -0.04 0.11 -0.11 0.23 0.00 0.00 0.10 0.00 0.00 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