Gaussian 09 GINC-KIMIK2065 CBGUSER 000144703 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.08839999999998 0 1 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21525.inp" -scrdir="/scratch/" chk=000144703.chk nprocshared=4 mem=3GB #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 000144703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 14 14 14 14 14 14 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 11 13 12 14 7 11 8 12 9 11 10 12 9 15 10 16 1.3593 1.3562 1.0167 1.363 1.0166 1.3405 1.3355 1.3405 1.3314 1.3274 1.3633 1.3274 1.3599 1.3402 1.0144 1.3401 1.0143 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 11 1 1 12 7 8 9 10 3 3 9 4 4 10 5 6 1 1 3 2 2 4 1 1 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 11 13 13 12 14 14 11 12 11 12 9 15 15 10 16 16 7 8 3 5 5 4 6 6 124.5249 115.0503 120.376 124.3629 115.2157 120.3806 99.2916 99.0577 105.986 105.7407 116.0996 121.9649 121.9355 116.1016 121.9605 121.9379 104.5352 104.532 126.6337 119.2786 114.0876 126.4024 119.0296 114.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 11 11 13 13 2 2 13 13 1 1 14 14 11 11 7 7 12 12 8 8 11 9 9 12 10 10 3 15 4 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 2 2 2 2 11 11 11 11 12 12 12 12 7 7 11 11 8 8 12 12 9 11 11 10 12 12 9 9 10 10 12 14 12 14 3 5 3 5 4 6 4 6 9 15 1 5 10 16 2 6 7 1 3 8 2 4 5 5 6 6 -121.635 60.69 60.9062 -116.7688 2.1111 -177.8942 179.4426 -0.5628 1.7354 -178.2608 179.2971 -0.6991 -0.0311 -179.981 -179.9862 0.0189 -0.0303 -179.9794 -179.9787 0.0176 -0.0166 -179.9971 -0.0018 -0.0174 179.9963 -0.0004 0.0318 179.9816 0.0318 179.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 81 100 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2938 LenP2D= 10613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.32D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00549 0.02084 0.02087 0.02152 0.02182 0.02238 0.02271 0.02281 0.02347 0.02361 0.03157 0.06774 0.15561 0.15833 0.16000 0.16067 0.21001 0.22128 0.23456 0.24890 0.24988 0.24995 0.32892 0.39741 0.44569 0.44874 0.45243 0.45308 0.46212 0.47666 0.48700 0.51856 0.52762 0.53342 0.53585 0.54444 0.54998 0.57735 0.59369 0.60926 0.68889 RFO step: Lambda=-2.42753531D-06. 1 2 3 0.00341753 0.00000941 0.00000000 0.00003632 0.00003555 0.00003555 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.62135 2.61704 1.92934 2.61729 1.92942 2.60823 2.58851 2.60829 2.58839 2.56887 2.64553 2.56895 2.64539 2.60643 1.92602 2.60650 1.92603 2.11981 2.06345 2.05483 2.11949 2.06331 2.05437 1.74324 1.74322 1.85496 1.85496 2.01302 2.13145 2.13867 2.01299 2.13143 2.13872 1.82952 1.82947 2.18188 2.11673 1.98402 2.18188 2.11662 1.98413 -1.29620 1.51675 1.52005 -1.95019 -0.19541 2.98410 -3.01320 0.16631 -0.19735 2.98268 -3.01190 0.16812 0.00400 -3.12773 -3.11061 -0.00440 0.00441 -3.12752 -3.11041 -0.00469 -0.00074 3.11114 0.00345 -0.00056 3.11075 0.00353 -0.00216 3.12952 -0.00255 3.12934 0.00031 0.00008 0.00000 0.00004 0.00000 0.00020 -0.00004 0.00017 -0.00001 -0.00009 -0.00017 -0.00011 -0.00014 0.00004 0.00000 0.00002 0.00000 -0.00006 -0.00003 0.00008 -0.00005 -0.00003 0.00009 0.00000 0.00000 0.00006 0.00006 -0.00013 0.00004 0.00008 -0.00011 0.00004 0.00007 0.00003 0.00005 -0.00015 0.00012 0.00004 -0.00014 0.00013 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00007 0.00006 -0.00005 0.00004 -0.00007 0.00005 -0.00006 -0.00016 -0.00008 0.00010 0.00020 -0.00019 -0.00009 0.00011 0.00022 0.00006 -0.00009 -0.00017 0.00005 -0.00008 -0.00018 0.00007 -0.00002 0.00009 -0.00001 0.00016 0.00000 0.00004 0.00005 0.00003 -0.00037 0.00038 -0.00033 0.00034 0.00025 0.00051 0.00031 0.00044 0.00013 0.00005 0.00016 0.00005 -0.00013 -0.00026 0.00005 -0.00012 -0.00031 0.00006 0.00002 -0.00001 -0.00035 -0.00036 0.00013 0.00007 -0.00019 0.00012 0.00004 -0.00016 0.00021 0.00019 0.00032 -0.00036 0.00005 0.00027 -0.00036 0.00011 -0.00302 -0.00546 -0.00550 -0.00794 -0.00141 -0.00130 0.00105 0.00116 -0.00139 -0.00150 0.00104 0.00092 -0.00231 -0.00137 0.00304 0.00293 -0.00262 -0.00146 0.00311 0.00320 0.00098 -0.00272 -0.00263 0.00093 -0.00268 -0.00278 0.00088 -0.00007 0.00112 -0.00005 0.00071 0.00029 -0.00004 0.00019 -0.00005 0.00058 -0.00042 0.00051 -0.00030 -0.00024 -0.00064 -0.00031 -0.00052 0.00006 -0.00004 0.00000 -0.00004 -0.00047 -0.00082 0.00011 -0.00041 -0.00078 0.00016 0.00017 0.00020 0.00047 0.00050 -0.00037 0.00006 0.00030 -0.00035 0.00009 0.00025 -0.00016 -0.00013 -0.00087 0.00102 -0.00011 -0.00080 0.00107 -0.00023 0.00515 0.00160 0.00105 -0.00250 -0.00152 -0.00303 0.00273 0.00121 -0.00123 -0.00277 0.00248 0.00093 -0.00059 -0.00002 -0.00030 0.00114 -0.00093 -0.00007 -0.00029 0.00118 0.00083 0.00002 -0.00132 0.00041 0.00030 -0.00107 -0.00016 -0.00073 0.00034 -0.00052 0.00086 0.00029 -0.00001 0.00023 -0.00002 0.00021 -0.00004 0.00018 0.00004 0.00001 -0.00013 0.00000 -0.00008 0.00019 0.00001 0.00016 0.00001 -0.00071 -0.00120 0.00003 -0.00065 -0.00120 0.00010 0.00017 0.00019 0.00012 0.00014 -0.00025 0.00013 0.00011 -0.00024 0.00013 0.00009 0.00004 0.00005 -0.00055 0.00066 -0.00007 -0.00053 0.00071 -0.00013 0.00208 -0.00386 -0.00445 -0.01038 -0.00294 -0.00434 0.00379 0.00238 -0.00262 -0.00428 0.00353 0.00187 -0.00290 -0.00139 0.00274 0.00407 -0.00355 -0.00153 0.00282 0.00439 0.00182 -0.00270 -0.00394 0.00135 -0.00238 -0.00385 0.00072 -0.00079 0.00146 -0.00057 2.62221 2.61733 1.92934 2.61752 1.92941 2.60843 2.58847 2.60848 2.58843 2.56888 2.64541 2.56895 2.64531 2.60661 1.92603 2.60666 1.92604 2.11910 2.06225 2.05486 2.11884 2.06211 2.05447 1.74341 1.74340 1.85508 1.85510 2.01277 2.13158 2.13878 2.01276 2.13156 2.13881 1.82956 1.82951 2.18132 2.11740 1.98395 2.18134 2.11733 1.98400 -1.29411 1.51289 1.51560 -1.96058 -0.19835 2.97976 -3.00941 0.16870 -0.19997 2.97840 -3.00838 0.16999 0.00109 -3.12912 -3.10787 -0.00034 0.00086 -3.12906 -3.10759 -0.00030 0.00108 3.10844 -0.00049 0.00079 3.10837 -0.00032 -0.00144 3.12872 -0.00109 3.12877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000100 0.008555 0.003421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.479970e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 11 13 12 14 7 11 8 12 9 11 10 12 9 15 10 16 1.3872 1.3849 1.021 1.385 1.021 1.3802 1.3698 1.3803 1.3697 1.3594 1.4 1.3594 1.3999 1.3793 1.0192 1.3793 1.0192 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A20 A21 A22 A23 A24 2 2 11 1 1 12 7 8 9 10 3 3 9 4 4 10 5 6 1 1 3 2 2 4 1 1 1 2 2 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 11 13 13 12 14 14 11 12 11 12 9 15 15 10 16 16 7 8 3 5 5 4 6 6 121.4563 118.227 117.7329 121.4376 118.2189 117.7067 99.8801 99.8789 106.2816 106.2816 115.3377 122.1229 122.5368 115.3361 122.1218 122.5397 104.8236 104.8206 125.0123 121.28 113.6762 125.0124 121.2733 113.682 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 11 11 13 13 2 2 13 13 1 1 14 14 11 11 7 7 12 12 8 8 11 9 9 12 10 10 3 15 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 2 2 2 2 11 11 11 11 12 12 12 12 7 7 11 11 8 8 12 12 9 11 11 10 12 12 9 9 10 12 14 12 14 3 5 3 5 4 6 4 6 9 15 1 5 10 16 2 6 7 1 3 8 2 4 5 5 6 -74.2665 86.9032 87.0924 -111.7379 -11.1962 170.9763 -172.6435 9.5291 -11.3073 170.8949 -172.5694 9.6328 0.2291 -179.2055 -178.225 -0.2523 0.2528 -179.1939 -178.2134 -0.2687 -0.0421 178.2551 0.1979 -0.0321 178.2329 0.2023 -0.1239 179.3081 -0.1463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08839999999998 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.359276 0.000000 2.405011 2.924106 0.000000 2.920960 2.405051 4.595042 0.000000 2.346502 3.623820 2.264547 4.881521 0.000000 3.622824 2.346491 4.882429 2.264437 5.882884 0.000000 3.374710 4.167452 1.340480 5.687994 2.109770 6.197791 0.000000 4.164729 3.374761 5.687520 1.340503 6.196761 2.109664 6.844161 0.000000 3.430531 4.549928 2.274608 5.890180 1.327377 6.750822 1.340235 7.159115 0.000000 4.548152 3.430596 5.890165 2.274570 6.750259 1.327400 7.159418 1.340136 7.652096 0.000000 1.356161 2.403404 1.335483 3.962292 1.363280 4.642906 2.039236 5.206550 2.148765 5.593345 0.000000 2.407648 1.362983 3.969110 1.331418 4.648381 1.359921 5.213417 2.032626 5.599613 2.142615 3.496688 0.000000 1.016694 2.012855 3.303253 2.989938 2.556130 4.025371 4.081712 4.262473 3.828828 4.804255 2.065741 2.766819 0.000000 2.014613 1.016649 2.995580 3.303259 4.027396 2.556208 4.267100 4.081751 4.807313 3.828940 2.765327 2.071928 2.720043 0.000000 4.327096 4.988773 2.065377 6.504800 3.080331 6.878415 1.014444 7.592733 2.064868 7.840946 3.021179 5.996846 5.079445 4.990685 0.000000 4.985594 4.327035 6.503687 2.065276 6.876875 3.080159 7.592152 1.014350 7.840130 2.064722 5.989621 3.014647 4.985460 5.079374 8.334885 0.000000 3.6376167 0.4173386 0.4032968 -14.07560 -14.05978 -14.05869 -14.04193 -14.04095 -10.01105 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15890 0.83146 0.81330 0.66195 0.93071 1.02453 1.21065 0.10644 0.17871 0.38603 1.15890 0.83146 0.81280 0.66543 0.92804 1.02476 1.21009 0.10871 0.18015 0.38784 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-0.4987 0.0304 -2.6014 -0.1269 -0.1042 -48.1535 -0.0770 -0.0067 -1.9950 13.6762 -2937.6080 -293.5401 -171.3304 -402.4167 -0.2941 -35.7774 -0.0370 0.0901 -0.0891 -499.5907 -448.4409 -62.4437 -0.0700 -0.0031 -25.3482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08839999999998 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.387156 0.000000 2.443557 2.904041 0.000000 2.903933 2.443620 3.727724 0.000000 2.427151 3.697174 2.318682 4.363395 0.000000 3.696921 2.427120 4.361843 2.318643 5.719370 0.000000 3.461825 4.199328 1.380214 4.745076 2.170180 5.670012 0.000000 4.199204 3.461923 4.744300 1.380250 5.671236 2.170201 5.765642 0.000000 3.527257 4.616609 2.331678 5.111765 1.359385 6.396600 1.379261 6.290857 0.000000 4.616452 3.527326 5.110419 2.331720 6.397176 1.359429 6.290043 1.379300 7.000389 0.000000 1.384878 2.418072 1.369778 3.403176 1.399955 4.410084 2.104777 4.667730 2.207916 5.200800 0.000000 2.417966 1.385010 3.402481 1.369716 4.410639 1.399880 4.667453 2.104739 5.200989 2.207890 3.171192 0.000000 1.020965 2.075147 3.329719 3.222624 2.609110 4.280004 4.152927 4.556023 3.904296 5.104285 2.067894 2.969579 0.000000 2.075096 1.021008 3.221087 3.329556 4.279046 2.608774 4.554320 4.152722 5.102853 3.904030 2.968478 2.067771 2.784558 0.000000 4.413375 5.008974 2.107079 5.438205 3.146435 6.225644 1.019205 6.313502 2.110281 6.775617 3.090155 5.367923 5.151987 5.281407 0.000000 5.008839 4.413467 5.437524 2.107104 6.227145 3.146478 6.313730 1.019209 6.776759 2.110347 5.368331 3.090111 5.283239 5.151778 6.808073 0.000000 2.4816695 0.5037373 0.4825021 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2997 LenP2D= 10779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.56D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -625.085198394965 -625.112762920989 -0.027564526025 -625.165473026046 -0.052710105057 -625.171568306252 -0.006095280206 -625.188038136426 -0.016469830175 -625.188364799669 -0.000326663243 -625.188472760801 -0.000107961132 -625.188492101449 -0.000019340648 -625.188493546627 -0.000001445178 -625.188460317914 0.000033228712 -625.188460477433 -0.000000159519 -625.188460507046 -0.000000029613 -625.188460583774 -0.000000076728 -625.188460591285 -0.000000007510 -625.188460591406 -0.000000000122 -625.188460591429 -0.000000000023 -625.188460591424 0.000000000005 -625.188460591 17 6.239143374020e+02 -2.797251342624e+03 8.799390574944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32542993e-02 3.69823430e-03 -2.32792667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 7 7 7 7 7 6 6 1 1 1 1 -0.011054990 0.024454970 0.009426654 0.005966006 -0.022982548 0.007060709 -0.022881661 -0.030326199 -0.006049304 0.021163815 0.032240749 -0.007532950 0.003413063 0.032426834 0.015607873 -0.005298235 -0.032721918 0.015148366 0.031461182 -0.028219939 -0.023690218 -0.032564862 0.028952900 -0.024488733 0.032910916 0.013937256 -0.004018537 -0.034083148 -0.014002700 -0.004341716 -0.029490171 0.013689703 0.009547062 0.040493803 -0.017505479 0.014980361 0.009108251 0.005663385 0.000971128 -0.008989527 -0.005581520 0.000936334 0.002201904 -0.002139077 -0.001746935 -0.002356346 0.002113583 -0.001810095 0.040493803 0.019456742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.207127477712 -625.207769736581 -0.000642258869 -625.207762097317 0.000007639264 -625.207779317478 -0.000017220161 -625.207788878479 -0.000009561000 -625.207707519700 0.000081358779 -625.207707312080 0.000000207620 -625.207707605907 -0.000000293827 -625.207707640013 -0.000000034106 -625.207707645258 -0.000000005245 -625.207707646173 -0.000000000915 -625.207707646197 -0.000000000024 -625.207707646205 -0.000000000008 -625.207707646 13 6.228542616719e+02 -2.800465154784e+03 8.824129242577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.122205 -14.122197 -14.093391 -14.093381 -14.082246 -14.082194 -14.064368 -14.064358 -14.048595 -14.048588 -10.015921 -10.015905 -1.067846 -1.066838 -0.971234 -0.886701 -0.886665 -0.854771 -0.817409 -0.764368 -0.656117 -0.640426 -0.618488 -0.592616 -0.549807 -0.544233 -0.514878 -0.486898 -0.482807 -0.452222 -0.448382 -0.342194 -0.341520 -0.335728 -0.332740 -0.298728 -0.297147 -0.276413 -0.276154 -0.259486 -0.258825 -0.225927 -0.222225 -0.088550 -0.087763 -0.012638 -0.012263 0.028517 0.029851 0.036489 0.053206 0.082738 0.113253 0.119158 0.135444 0.148885 0.158626 0.165698 0.181918 0.210470 0.237173 0.259928 0.280713 0.285185 0.299082 0.299127 0.338403 0.356084 0.390704 0.396422 0.399323 0.409440 0.415240 0.433937 0.442013 0.444503 0.451207 0.456570 0.460915 0.466669 0.479905 0.484452 0.515245 0.520912 0.530150 0.546312 0.554993 0.565107 0.580086 0.597742 0.613774 0.639724 0.651153 0.671083 0.689775 0.718303 0.755004 0.765673 0.808838 0.815081 0.836304 0.863058 0.962178 0.968877 0.983604 1.040812 1.059928 1.150036 1.261019 1.280299 1.305133 1.332880 1.368168 1.386762 1.421694 1.436697 22.347094 22.380859 31.229960 31.286001 31.389897 31.399613 31.419997 31.448781 31.452326 31.460861 31.480939 31.486825 22.044345 22.044807 22.048522 22.048591 22.048524 22.047399 22.047822 22.047856 22.046393 22.046411 15.954873 15.955552 1.918819 1.921889 2.015501 2.271008 2.270832 2.076373 2.162340 2.091119 1.892514 2.036866 1.942376 1.762326 1.577543 1.757895 1.965008 1.822042 1.799178 1.366235 1.403530 1.604295 1.970365 1.981038 1.631488 1.758962 1.776534 2.026971 2.031676 2.161820 2.158559 1.919359 1.971577 2.310765 2.324262 2.255834 2.194947 2.174421 1.805118 1.754089 1.628971 2.207704 2.525551 2.383818 2.512781 2.558198 2.093057 2.224510 2.825502 2.646719 1.394166 1.954270 2.033353 1.798895 1.380114 1.727080 2.334009 2.305166 3.107798 2.281120 2.631020 2.556890 2.361633 2.306997 1.882350 2.437601 2.911233 2.114356 2.094687 1.943124 2.692257 2.197942 2.012852 1.879795 2.048470 1.805912 1.947941 1.817870 1.889764 2.045317 1.923534 2.058608 2.026271 2.268964 1.951288 2.011948 2.554860 2.464175 2.903938 2.886317 2.613461 2.808684 2.493475 2.433862 3.094746 2.641679 3.067818 3.685849 3.774294 3.871776 3.873729 3.901258 3.995862 3.929130 4.087637 3.783651 57.407633 57.402516 80.115473 80.110747 80.070755 80.069602 80.083851 80.057587 80.064795 80.047835 80.051334 80.051647 6.228542616719D+02 PT671S 2017-07-22T01:32:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N N N N N N C C H H H H -0.302689 -0.308174 -0.043860 -0.040832 -0.148628 -0.145865 -0.335632 -0.336459 0.003285 0.003317 0.115981 0.118170 0.346638 0.346326 0.364129 0.364294 0.00000 -14.08219 -14.06437 -14.06436 -14.04859 -14.04859 -10.01592 -10.01590 -1.06785 -1.06684 -0.97123 -0.88670 -0.88667 -0.85477 -0.81741 -0.76437 -0.65612 -0.64043 -0.61849 -0.59262 -0.54981 -0.54423 -0.51488 -0.48690 -0.48281 -0.45222 -0.44838 -0.34219 -0.34152 -0.33573 -0.33274 -0.29873 -0.29715 -0.27641 -0.27615 -0.25949 -0.25883 -0.22593 -0.22223 -0.08855 -0.08776 -0.01264 -0.01226 0.02852 0.02985 0.03649 0.05321 0.08274 0.11325 0.11916 0.13544 0.14888 0.15863 0.16570 0.18192 0.21047 0.23717 0.25993 0.28071 0.28518 0.29908 0.29913 0.33840 0.35608 0.39070 0.39642 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15900 0.83142 0.81380 0.69522 0.93544 1.05653 1.13536 0.15168 0.22077 0.32068 1.15900 0.83142 0.81386 0.69541 0.93538 1.05668 1.13505 0.15170 0.22081 0.32041 1.16005 0.83001 0.91382 0.79915 0.88958 1.04001 0.89761 0.12697 0.25504 0.14063 1.16005 0.83001 0.91384 0.79917 0.88951 1.04003 0.89763 0.12700 0.25523 0.14029 1.16006 0.82996 0.91606 0.79435 0.86796 1.04829 0.91722 0.10648 0.30765 0.20810 1.16006 0.82996 0.91606 0.79435 0.86789 1.04812 0.91747 0.10651 0.30759 0.20811 1.15942 0.83089 0.86609 0.68524 0.96229 1.00538 1.06386 0.21834 0.24613 0.30800 1.15942 0.83089 0.86610 0.68526 0.96247 1.00535 1.06367 0.21853 0.24622 0.30773 1.16040 0.82966 0.94789 0.83535 1.02524 0.82335 0.87639 0.23183 0.10696 0.15888 1.16041 0.82966 0.94790 0.83540 1.02508 0.82364 0.87619 0.23185 0.10735 0.15850 1.17439 0.81439 0.80293 0.19326 0.86555 0.84727 0.85111 0.03696 0.17459 0.07699 1.17439 0.81439 0.80294 0.19332 0.86557 0.84726 0.85111 0.03696 0.17474 0.07672 0.48582 0.16856 0.48583 0.16866 0.48334 0.15447 0.48334 0.15447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N N N N N N C C H H H H -0.319890 -0.319717 -0.052878 -0.052772 -0.156141 -0.156123 -0.345635 -0.345635 0.004046 0.004029 0.162568 0.162616 0.345623 0.345517 0.362197 0.362196 0.00000 -6.98796680e-05 -5.06600320e-04 -3.86864584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0013 -0.9833 0.9833 -78.8514 -70.4151 -56.5953 -18.8223 0.0214 0.0124 -10.2308 -1.7945 12.0254 -18.8223 0.0214 0.0124 -0.1018 -0.0124 -8.5521 0.0548 -0.0354 -37.2417 -0.0341 -0.0006 -0.5750 21.3443 -2554.6831 -274.2627 -312.2504 -311.6730 0.2181 -82.7103 0.0138 0.1499 -0.1179 -441.3140 -371.4142 -71.7215 0.0162 -0.0686 -61.3407 0 -625.2077076 6.835E-9 1.96E-4 -7.6063726,-1.3341848,8.9405574,-13.9939534,0.0159214,0.0092037 C01 [X(C2H4N10)] -0.0000699 -0.0005066 -0.3868646 @ 0.000258775 0.000114696 0.000066223 -0.000276625 -0.000125684 0.000006963 -0.000432364 0.000235383 -0.000100995 0.000418386 -0.000238953 -0.000172384 -0.000211518 -0.000023768 -0.000291348 0.000158624 0.000024011 -0.000318633 0.000328621 -0.000159766 -0.000062795 -0.000329176 0.000170758 -0.000014591 -0.000078719 0.000062822 0.000157711 0.000122192 -0.000076216 0.000142823 0.000460591 -0.000066308 0.000215315 -0.000408802 0.000071808 0.000310136 -0.000061658 0.000003413 -0.000005850 0.000058096 0.000006457 0.000003265 -0.000000442 -0.000038396 0.000029009 -0.000005983 0.000039742 0.000035152 164.08839999999998 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000144703 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C2H4N10)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.08839999999998 0 1 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22079.inp" -scrdir="/scratch/" chk=000144703-Freq.chk nprocshared=4 mem=3GB #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 000144703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 14 14 14 14 14 14 12 12 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 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 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| 0.000467 0.000198 0.005454 0.002378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.815399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.9902917202 128 304 128 43 43 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08839999999998 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.387155 0.000000 2.443556 2.904041 0.000000 2.903933 2.443619 3.727724 0.000000 2.427151 3.697174 2.318681 4.363395 0.000000 3.696920 2.427120 4.361842 2.318642 5.719370 0.000000 3.461825 4.199327 1.380214 4.745076 2.170180 5.670012 0.000000 4.199204 3.461924 4.744301 1.380250 5.671237 2.170202 5.765642 0.000000 3.527257 4.616609 2.331678 5.111765 1.359385 6.396600 1.379262 6.290857 0.000000 4.616452 3.527327 5.110420 2.331720 6.397177 1.359430 6.290043 1.379300 7.000390 0.000000 1.384878 2.418072 1.369778 3.403176 1.399955 4.410084 2.104777 4.667730 2.207916 5.200800 0.000000 2.417966 1.385011 3.402481 1.369716 4.410640 1.399880 4.667452 2.104739 5.200990 2.207890 3.171192 0.000000 1.020966 2.075147 3.329718 3.222623 2.609110 4.280004 4.152927 4.556023 3.904296 5.104285 2.067894 2.969579 0.000000 2.075096 1.021008 3.221087 3.329556 4.279046 2.608774 4.554320 4.152723 5.102853 3.904030 2.968478 2.067771 2.784559 0.000000 4.413374 5.008974 2.107079 5.438204 3.146436 6.225643 1.019206 6.313502 2.110280 6.775617 3.090155 5.367922 5.151987 5.281407 0.000000 5.008838 4.413467 5.437524 2.107104 6.227145 3.146478 6.313730 1.019208 6.776759 2.110346 5.368330 3.090110 5.283238 5.151777 6.808073 0.000000 C2H4N10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08839999999998 AuxInfo=1/0/N:11,12,1,2,3,5,4,6,7,9,8,10/E:(1,2)(3,4)(5,7)(6,8)(9,11)(10,12)/CRV:1.3,2.3,5.2,6.2,7.2,8.2,10.2,12.2/rA:16NNN2N2N2N2NNN2N2C3C3HHHH/rB:s1;;;;;s3;s4;s5s7;s6s8;s1s3s5;s2s4s6;s1;s2;s7;s8;/rC:;;;;;;;;;;;;;;;; 2.4816699 0.5037373 0.4825021 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= 3240 NPrTT= 17284 LenC2= 2997 LenP2D= 10779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.56D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 124 124 124 124 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -625.109148199090 -625.132502751003 -0.023354551913 -625.182722289670 -0.050219538668 -625.184181561592 -0.001459271921 -625.207204295627 -0.023022734035 -625.207602870504 -0.000398574877 -625.207751298805 -0.000148428301 -625.207783600723 -0.000032301918 -625.207784410338 -0.000000809615 -625.207718792889 0.000065617449 -625.207718748233 0.000000044656 -625.207718878943 -0.000000130710 -625.207718893712 -0.000000014769 -625.207718905664 -0.000000011951 -625.207718905797 -0.000000000134 -625.207718905825 -0.000000000028 -625.207718905819 0.000000000005 -625.207718906 17 6.228542215891e+02 -2.800465124122e+03 8.824128919065e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.17D-15 1.96D-09 XBig12= 1.67D+02 6.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.17D-15 1.96D-09 XBig12= 1.36D+02 3.31D+00. 48 vectors produced by pass 2 Test12= 7.17D-15 1.96D-09 XBig12= 8.38D-01 1.53D-01. 48 vectors produced by pass 3 Test12= 7.17D-15 1.96D-09 XBig12= 1.54D-03 5.12D-03. 45 vectors produced by pass 4 Test12= 7.17D-15 1.96D-09 XBig12= 6.48D-07 8.48D-05. 13 vectors produced by pass 5 Test12= 7.17D-15 1.96D-09 XBig12= 6.25D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 7.17D-15 1.96D-09 XBig12= 2.45D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.606 -0.016 73.499 -8.466 0.008 71.915 192.814 -0.067 155.879 -41.069 0.050 176.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.100S 2017-07-22T01:33:54.000+02:00 -14.12221 -14.12220 -14.09339 -14.09338 -14.08225 -14.08220 -14.06437 -14.06436 -14.04860 -14.04859 -10.01592 -10.01590 -1.06785 -1.06684 -0.97124 -0.88670 -0.88667 -0.85477 -0.81741 -0.76437 -0.65612 -0.64043 -0.61849 -0.59262 -0.54981 -0.54423 -0.51488 -0.48690 -0.48281 -0.45222 -0.44838 -0.34220 -0.34152 -0.33573 -0.33274 -0.29873 -0.29715 -0.27641 -0.27616 -0.25949 -0.25882 -0.22593 -0.22223 -0.08855 -0.08776 -0.01264 -0.01226 0.02852 0.02985 0.03649 0.05321 0.08274 0.11325 0.11916 0.13544 0.14888 0.15862 0.16570 0.18192 0.21047 0.23719 0.25994 0.28071 0.28517 0.29911 0.29913 0.33840 0.35609 0.39070 0.39642 0.39932 0.40944 0.41524 0.43394 0.44202 0.44451 0.45121 0.45656 0.46092 0.46666 0.47991 0.48445 0.51524 0.52091 0.53015 0.54631 0.55500 0.56511 0.58008 0.59775 0.61378 0.63974 0.65116 0.67109 0.68977 0.71831 0.75501 0.76568 0.80884 0.81508 0.83630 0.86306 0.96218 0.96888 0.98361 1.04081 1.05993 1.15004 1.26102 1.28030 1.30513 1.33289 1.36818 1.38677 1.42170 1.43670 22.34709 22.38086 31.22996 31.28600 31.38990 31.39961 31.42000 31.44878 31.45232 31.46086 31.48094 31.48682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N N N N N N C C H H H H -0.319886 -0.319714 -0.052879 -0.052776 -0.156153 -0.156136 -0.345648 -0.345649 0.004050 0.004035 0.162583 0.162637 0.345623 0.345516 0.362199 0.362198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N N N N N N C C 0.025736 0.025802 -0.052879 -0.052776 -0.156153 -0.156136 0.016552 0.016549 0.004050 0.004035 0.162583 0.162637 0.00000 1.06931942e-04 -3.86854954e-01 1.79334327e-04 1.08606041e+02 -1.55170717e-02 7.34991868e+01 -8.46610412e+00 7.97369349e-03 7.19148539e+01 -5.8092 -0.0010 -0.0008 -0.0006 5.0559 16.7311 34.1810 50.7434 56.6552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1801 50.7268 56.6375 187.7779 202.0715 307.6598 320.4218 386.0576 388.6852 541.0282 586.6951 591.7058 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