Gaussian 09 GINC-KIMIK2101 CBGUSER 000007938 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7625.inp" -scrdir="/scratch/" chk=000007938.chk nprocshared=8 mem=21GB #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 000007938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 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 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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 3 4 6 8 5 6 7 8 9 10 11 15 12 13 14 16 1.3477 1.3478 1.3478 1.3478 1.4887 1.3776 1.4888 1.3775 1.0946 1.0946 1.0949 1.0836 1.0946 1.0946 1.0949 1.0838 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 A25 A26 3 6 1 1 5 1 1 7 3 3 3 9 9 10 2 2 3 4 4 4 12 12 13 2 2 4 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 4 8 5 6 6 7 8 8 9 10 11 10 11 11 3 15 15 12 13 14 13 14 14 4 16 16 116.0703 116.069 117.5233 121.9671 120.5096 117.5159 121.9667 120.5174 110.3772 110.3719 111.0369 109.0497 107.9641 107.961 121.9626 115.6335 122.4039 110.3722 110.3684 111.0377 109.0514 107.9676 107.9641 121.9643 115.6261 122.4097 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 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 4 4 3 3 8 8 6 6 1 1 1 6 6 6 1 1 5 5 1 1 1 8 8 8 1 1 7 7 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 3 3 4 4 6 6 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 6 7 8 3 15 4 16 9 10 11 9 10 11 2 15 2 15 12 13 14 12 13 14 2 16 2 16 179.9738 0.0194 -179.983 -0.0145 -0.0042 -179.992 0.0091 179.9978 119.798 -119.5822 0.1042 -60.2469 60.3729 -179.9407 -0.0106 179.9763 -179.9636 0.0233 119.6162 -119.7675 -0.0791 -60.3528 60.2635 179.9519 0.0004 -179.9876 179.9679 -0.02 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 80 100 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= 2080 NPrTT= 10632 LenC2= 2038 LenP2D= 7699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.47D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00914 0.00915 0.01687 0.01708 0.02382 0.02384 0.02384 0.02385 0.02385 0.07165 0.07312 0.07443 0.07444 0.14261 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16390 0.23448 0.23461 0.23909 0.25000 0.27653 0.33586 0.34047 0.34253 0.34285 0.34288 0.34290 0.34405 0.35278 0.35549 0.35586 0.45441 0.49713 0.52170 0.54216 0.55494 0.60515 RFO step: Lambda=-1.53098900D-05 EMin= 9.14242850D-03 1 2 3 0.00186592 0.00000312 0.00000000 0.00000301 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.59188 2.59195 2.58002 2.58006 2.85692 2.68729 2.85692 2.68724 2.08965 2.08968 2.08154 2.07018 2.08967 2.08966 2.08154 2.07018 2.05711 2.02983 2.05451 2.10242 2.12626 2.05447 2.10241 2.12631 1.94190 1.94180 1.91309 1.87402 1.89590 1.89577 2.13730 2.03011 2.11578 1.94182 1.94188 1.91307 1.87402 1.89581 1.89589 2.13731 2.03009 2.11579 3.14152 -0.00005 -3.14152 0.00005 0.00000 3.14157 0.00000 -3.14155 2.09876 -2.09559 0.00148 -1.04286 1.04598 -3.14015 0.00002 -3.14155 -3.14154 0.00008 2.09604 -2.09831 -0.00107 -1.04554 1.04330 3.14054 -0.00003 3.14153 3.14154 -0.00008 0.00059 0.00058 -0.00011 -0.00012 0.00001 -0.00074 0.00001 -0.00073 -0.00005 -0.00005 -0.00032 -0.00006 -0.00005 -0.00005 -0.00032 -0.00006 0.00036 0.00062 -0.00002 -0.00034 0.00036 -0.00002 -0.00034 0.00036 0.00019 0.00019 -0.00040 -0.00028 0.00016 0.00015 -0.00015 0.00045 -0.00030 0.00019 0.00019 -0.00040 -0.00028 0.00015 0.00015 -0.00015 0.00045 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 0.00011 0.00011 0.00024 -0.00019 0.00024 -0.00019 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 0.00033 0.00028 0.00038 -0.00018 -0.00020 0.00038 -0.00018 -0.00019 0.00010 0.00010 0.00020 0.00007 -0.00025 -0.00025 -0.00013 0.00002 0.00010 0.00010 0.00010 0.00020 0.00007 -0.00025 -0.00025 -0.00013 0.00002 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00012 0.00000 -0.00012 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00011 0.00000 -0.00011 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00079 0.00076 -0.00051 -0.00053 -0.00057 -0.00098 -0.00057 -0.00095 -0.00003 -0.00003 -0.00080 -0.00007 -0.00003 -0.00003 -0.00079 -0.00007 0.00091 0.00141 -0.00110 -0.00074 0.00184 -0.00108 -0.00073 0.00182 0.00077 0.00079 -0.00273 -0.00231 0.00180 0.00179 -0.00042 0.00257 -0.00215 0.00079 0.00078 -0.00272 -0.00231 0.00177 0.00179 -0.00043 0.00258 -0.00215 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00098 -0.00091 0.00004 0.00096 -0.00092 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00091 -0.00096 -0.00002 0.00092 -0.00096 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00090 0.00087 -0.00041 -0.00042 -0.00033 -0.00116 -0.00033 -0.00114 -0.00007 -0.00007 -0.00085 -0.00011 -0.00007 -0.00007 -0.00084 -0.00011 0.00124 0.00169 -0.00072 -0.00092 0.00165 -0.00070 -0.00092 0.00162 0.00087 0.00089 -0.00252 -0.00224 0.00155 0.00154 -0.00054 0.00259 -0.00205 0.00089 0.00088 -0.00251 -0.00224 0.00152 0.00154 -0.00055 0.00260 -0.00205 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00086 -0.00079 0.00004 0.00085 -0.00081 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00080 -0.00085 -0.00002 0.00081 -0.00084 -0.00001 0.00002 0.00003 0.00000 0.00002 2.59278 2.59282 2.57961 2.57964 2.85659 2.68613 2.85659 2.68610 2.08958 2.08961 2.08070 2.07007 2.08960 2.08958 2.08070 2.07006 2.05836 2.03152 2.05379 2.10150 2.12790 2.05376 2.10149 2.12793 1.94276 1.94269 1.91057 1.87178 1.89745 1.89731 2.13675 2.03270 2.11373 1.94270 1.94276 1.91056 1.87178 1.89733 1.89743 2.13676 2.03269 2.11374 3.14150 -0.00004 -3.14152 0.00004 0.00001 3.14159 -0.00001 -3.14158 2.09963 -2.09638 0.00152 -1.04202 1.04517 -3.14013 0.00002 -3.14157 -3.14153 0.00008 2.09684 -2.09916 -0.00108 -1.04473 1.04246 3.14054 -0.00002 3.14156 3.14155 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000250 0.008371 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.830917e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 3 4 6 8 5 6 7 8 9 10 11 15 12 13 14 16 1.3716 1.3716 1.3653 1.3653 1.5118 1.4221 1.5118 1.422 1.1058 1.1058 1.1015 1.0955 1.1058 1.1058 1.1015 1.0955 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 3 6 1 1 5 1 1 7 3 3 3 9 9 10 2 2 3 4 4 4 12 12 13 2 2 4 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 4 8 5 6 6 7 8 8 9 10 11 10 11 11 3 15 15 12 13 14 13 14 14 4 16 16 117.864 116.3005 117.7148 120.4597 121.8255 117.7124 120.4591 121.8285 111.2624 111.257 109.6121 107.3735 108.6271 108.6197 122.4581 116.3168 121.2252 111.2578 111.2614 109.6107 107.3735 108.6219 108.6264 122.4587 116.3155 121.2258 -DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003 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 4 4 3 3 8 8 6 6 1 1 1 6 6 6 1 1 5 5 1 1 1 8 8 8 1 1 7 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 4 4 6 6 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 5 6 7 8 3 15 4 16 9 10 11 9 10 11 2 15 2 15 12 13 14 12 13 14 2 16 2 179.9956 -0.0026 -179.9961 0.0029 0.0 179.9987 0.0003 -179.9978 120.2502 -120.0683 0.0846 -59.7516 59.93 -179.9171 0.0012 -179.9974 -179.997 0.0044 120.0943 -120.2242 -0.061 -59.9048 59.7768 179.9399 -0.0018 179.9962 179.9972 -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|-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 0 0 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.804600 0.000000 1.347671 2.383336 0.000000 1.347841 2.383240 2.286800 0.000000 2.426269 3.740428 1.488723 3.648541 0.000000 2.383240 1.347841 1.377600 2.669688 2.489269 0.000000 2.426374 3.740462 3.648505 1.488789 4.851900 4.158435 0.000000 2.383296 1.347809 2.669722 1.377500 4.158401 2.286900 2.489337 0.000000 3.148515 4.079414 2.132874 4.281520 1.094565 2.802449 5.517170 4.651480 0.000000 3.147227 4.079620 2.132851 4.280345 1.094622 2.803224 5.515334 4.650914 1.782802 0.000000 2.510523 4.523783 2.141366 3.854457 1.094931 3.397238 4.794845 4.670402 1.770936 1.770948 0.000000 3.147518 4.079618 4.280510 2.132883 5.515564 4.651027 1.094582 2.803195 6.283051 6.022800 5.494422 0.000000 3.148370 4.079419 4.281245 2.132834 5.516883 4.651374 1.094581 2.802548 6.026400 6.282646 5.495537 1.782801 0.000000 2.510523 4.523708 3.854288 2.141383 4.794762 4.670318 1.094865 3.397203 5.495826 5.494015 4.491300 1.770936 1.770895 0.000000 3.372640 2.062679 2.161477 3.753108 2.738894 1.083630 5.241757 3.254052 2.792760 2.794449 3.798730 5.709953 5.710418 5.737544 0.000000 3.372884 2.062679 3.753279 2.161561 5.241858 3.254132 2.739151 1.083768 5.710629 5.709973 5.737787 2.794474 2.793149 3.798905 4.116800 0.000000 3.6972487 1.9253265 1.2866914 -9.93527 -9.89177 -9.89176 -0.91999 -0.84290 -0.74797 -0.67342 -0.64652 -0.58496 -0.55985 -0.48448 -0.46360 -0.41501 -0.40520 -0.38505 -0.38479 -0.35440 -0.34907 -0.34611 -0.33012 -0.29069 -0.24258 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86 87 88 89 90 91 92 93 94 95 96 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15978 0.83023 0.89606 0.73844 0.94187 1.16907 0.82058 -0.12131 0.31298 0.27163 1.15978 0.83029 0.89545 0.73223 0.94435 1.18999 0.78627 -0.13767 0.28939 0.27598 1.17438 0.81409 0.77684 0.30117 0.90619 0.92989 0.75197 -0.11555 0.04816 0.21366 1.17438 0.81409 0.77683 0.30121 0.90612 0.92989 0.75197 -0.11549 0.04805 0.21367 1.17414 0.81430 0.72655 0.71495 0.89768 0.93365 0.92994 0.16346 0.22766 0.20350 1.17432 0.81415 0.76716 0.46747 0.92291 0.92986 0.78097 0.16312 0.16828 0.21261 1.17414 0.81430 0.72655 0.71492 0.89767 0.93365 0.92995 0.16348 0.22763 0.20349 1.17432 0.81415 0.76714 0.46749 0.92289 0.92987 0.78100 0.16311 0.16828 0.21259 0.51083 0.25744 0.51080 0.25742 0.50931 0.23483 0.51082 0.25740 0.51083 0.25745 0.50933 0.23478 0.52096 0.21829 0.52090 0.21840 0.0003 -0.7945 0.0009 0.7945 -37.9101 -55.0195 -47.8885 0.0007 0.0003 -0.0014 9.0293 -8.0801 -0.9491 0.0007 0.0003 -0.0014 0.0020 -6.2431 0.0009 -0.0002 4.0627 -0.0005 0.0001 1.8137 -0.0077 -0.0002 -766.2525 -455.0030 -61.2769 -0.0092 -0.0043 -0.0043 0.0127 0.0033 -0.0067 -184.1222 -134.9525 -83.4074 -0.0074 0.0002 -0.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.850230 0.000000 1.371564 2.443398 0.000000 1.371598 2.443398 2.349671 0.000000 2.468902 3.827671 1.511817 3.725914 0.000000 2.425058 1.365286 1.422054 2.733531 2.564223 0.000000 2.468898 3.827698 3.725885 1.511816 4.935475 4.245344 0.000000 2.425055 1.365308 2.733521 1.422025 4.245336 2.319461 2.564234 0.000000 3.209839 4.184813 2.172756 4.381088 1.105796 2.890929 5.623450 4.758607 0.000000 3.208721 4.185514 2.172699 4.380200 1.105810 2.892010 5.622049 4.758485 1.782093 0.000000 2.525594 4.591834 2.148674 3.895175 1.101505 3.459530 4.835794 4.731600 1.792819 1.792748 0.000000 3.208882 4.185459 4.380306 2.172706 5.622246 4.758521 1.105806 2.891885 6.410802 6.156598 5.556343 0.000000 3.209680 4.184959 4.380945 2.172746 5.623263 4.758613 1.105800 2.891107 6.159356 6.410514 5.557160 1.782093 0.000000 2.525537 4.591816 3.895085 2.148655 4.835738 4.731558 1.101503 3.459509 5.557420 5.555970 4.492236 1.792768 1.792812 0.000000 3.420672 2.095294 2.199437 3.828993 2.808799 1.095491 5.340797 3.301139 2.873915 2.875996 3.865467 5.831886 5.831976 5.807161 0.000000 3.420678 2.095298 3.828983 2.199416 5.340787 3.301125 2.808842 1.095490 5.831962 5.831847 5.807209 2.875774 2.874261 3.865492 4.180873 0.000000 3.5181198 1.8583254 1.2350328 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= 95 95 95 95 95 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 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= 2080 NPrTT= 10632 LenC2= 2032 LenP2D= 7639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.70D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.330896436787 -342.382985175775 -0.052088738988 -342.458601536489 -0.075616360714 -342.457576618933 0.001024917556 -342.460136460712 -0.002559841779 -342.460350201453 -0.000213740741 -342.460366348581 -0.000016147128 -342.460367176431 -0.000000827850 -342.460416178811 -0.000049002379 -342.460416260774 -0.000000081963 -342.460416255994 0.000000004780 -342.460416262892 -0.000000006898 -342.460416263018 -0.000000000126 -342.460416263073 -0.000000000055 -342.460416263073 0.000000000000 -342.460416263 15 3.414273620475e+02 -1.496129231907e+03 4.624115688933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11815874. IVT= 47574 IEndB= 47574 NGot= 2818572288 MDV= 2807683219 LenX= 2807683219 LenY= 2807673562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19061545e-04 -3.12585841e-01 3.48205269e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000107297 -0.013691492 -0.000031933 0.000056855 0.019072346 -0.000006746 0.018588702 -0.025790692 0.000048612 -0.018518939 -0.025963297 0.000034817 0.005514548 -0.007208996 -0.000012486 0.003793153 0.028414330 -0.000002601 -0.005475986 -0.007132953 -0.000038493 -0.003915878 0.028506398 -0.000000481 0.006746870 0.001742877 -0.003872032 0.006714363 0.001723340 0.003869467 -0.002540666 -0.003556164 -0.000002615 -0.006729831 0.001725318 0.003885266 -0.006747492 0.001734856 -0.003866046 0.002549609 -0.003595008 0.000002823 0.008015544 0.002041371 -0.000005218 -0.007943554 0.001977767 -0.000002334 0.028506398 0.010020093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -342.467677385066 -342.467743248754 -0.000065863689 -342.467729886492 0.000013362262 -342.467746877575 -0.000016991083 -342.467747444784 -0.000000567208 -342.467771260308 -0.000023815525 -342.467771330496 -0.000000070188 -342.467771324187 0.000000006310 -342.467771334636 -0.000000010450 -342.467771335468 -0.000000000832 -342.467771335506 -0.000000000037 -342.467771335515 -0.000000000009 -342.467771336 12 3.408173684524e+02 -1.482435368749e+03 4.559696502586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11814934. IVT= 47574 IEndB= 47574 NGot= 2818572288 MDV= 2807683219 LenX= 2807683219 LenY= 2807673562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016550 -14.011280 -9.958278 -9.958277 -9.942244 -9.942238 -9.898684 -9.898679 -0.902671 -0.833241 -0.736618 -0.666373 -0.642181 -0.577299 -0.557591 -0.474522 -0.456711 -0.405803 -0.404590 -0.380508 -0.379055 -0.356527 -0.347782 -0.344319 -0.334080 -0.287096 -0.242737 -0.237920 -0.195477 -0.081158 -0.060744 0.060240 0.097424 0.105132 0.114645 0.116658 0.130825 0.148748 0.151187 0.157168 0.181953 0.187574 0.198813 0.217929 0.239038 0.240669 0.253184 0.263547 0.273042 0.293473 0.298023 0.311803 0.316420 0.352379 0.353759 0.379419 0.382867 0.397993 0.408188 0.433242 0.461433 0.463953 0.487187 0.538645 0.567800 0.573896 0.599127 0.663988 0.672959 0.675541 0.730306 0.787157 0.836198 0.881178 0.889183 0.921689 0.934901 1.002474 1.046322 1.069148 1.077919 1.140326 1.161499 1.228427 1.268345 1.282733 1.327214 1.517204 22.345369 22.394659 22.598416 22.598429 22.636022 22.642312 31.473949 31.544689 22.046671 22.045859 15.956541 15.956578 15.954509 15.955091 15.955274 15.955777 1.784444 2.097078 1.594822 1.466446 1.589475 1.675009 1.640085 1.503097 1.166024 1.375979 0.990451 1.287767 0.944479 1.076461 1.217210 1.144941 1.480213 1.498268 1.929914 1.234707 1.885514 1.855156 1.474058 1.920406 1.030355 1.181323 1.307787 1.259414 1.077868 1.215330 1.151674 1.102624 1.062659 1.128830 1.479878 1.014706 1.227319 1.268667 1.175616 1.775521 1.371269 1.395775 1.281018 2.192440 2.049290 1.296333 1.383544 1.895137 2.222087 2.423222 2.334239 2.817521 2.263006 1.427048 1.954148 3.034770 2.090527 3.350682 2.050290 2.189326 2.112020 2.116759 1.928602 2.663898 2.671023 2.683766 3.115678 2.789697 2.902514 2.677826 2.518735 2.544992 2.652832 2.877767 2.647232 2.593078 2.634183 2.527579 3.888668 3.974178 57.410360 57.414992 57.404532 57.402074 57.380602 57.379773 80.070894 80.067105 3.408173684524D+02 PT153.200S 2017-04-16T02:28:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.019330 0.033937 0.199207 0.199273 -0.785813 -0.400843 -0.785794 -0.400836 0.231727 0.231780 0.255859 0.231779 0.231718 0.255883 0.260751 0.260702 0.00000 -9.94224 -9.89868 -9.89868 -0.90267 -0.83324 -0.73662 -0.66637 -0.64218 -0.57730 -0.55759 -0.47452 -0.45671 -0.40580 -0.40459 -0.38051 -0.37906 -0.35653 -0.34778 -0.34432 -0.33408 -0.28710 -0.24274 -0.23792 -0.19548 -0.08116 -0.06074 0.06024 0.09742 0.10513 0.11464 0.11666 0.13083 0.14875 0.15119 0.15717 0.18195 0.18757 0.19881 0.21793 0.23904 0.24067 0.25318 0.26355 0.27304 0.29347 0.29802 0.31180 0.31642 0.35238 0.35376 0.37942 0.38287 0.39799 0.40819 0.43324 0.46143 0.46395 0.48719 0.53865 0.56780 0.57390 0.59913 0.66399 0.67296 0.67554 0.73031 0.78716 0.83620 0.88118 0.88918 0.92169 0.93490 1.00247 1.04632 1.06915 1.07792 1.14033 1.16150 1.22843 1.26834 1.28273 1.32721 1.51720 22.34537 22.39466 22.59842 22.59843 22.63602 22.64231 31.47395 31.54469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01655 -14.01128 -9.95828 -9.95828 -9.94224 -9.94224 -9.89868 -9.89868 -0.90267 -0.83324 -0.73662 -0.66637 -0.64218 -0.57730 -0.55759 -0.47452 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15983 0.83023 0.89471 0.75721 0.92787 1.16414 0.81483 -0.10337 0.32508 0.28256 1.15985 0.83026 0.89721 0.75272 0.93250 1.17656 0.78807 -0.12217 0.28901 0.28123 1.17447 0.81415 0.77563 0.34418 0.88944 0.90964 0.74147 -0.10391 0.03701 0.21791 1.17447 0.81415 0.77563 0.34418 0.88942 0.90964 0.74148 -0.10391 0.03699 0.21791 1.17418 0.81433 0.72495 0.72719 0.88844 0.92571 0.92448 0.16391 0.22530 0.20730 1.17440 0.81420 0.76666 0.49378 0.91193 0.91263 0.76866 0.14552 0.16196 0.22266 1.17418 0.81433 0.72495 0.72719 0.88845 0.92570 0.92448 0.16392 0.22529 0.20730 1.17440 0.81420 0.76666 0.49378 0.91193 0.91263 0.76867 0.14554 0.16195 0.22266 0.50618 0.26207 0.50617 0.26203 0.50621 0.23928 0.50617 0.26203 0.50618 0.26207 0.50621 0.23927 0.51546 0.23529 0.51546 0.23528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.053087 0.014770 0.200010 0.200037 -0.775793 -0.372394 -0.775791 -0.372405 0.231751 0.231806 0.254515 0.231798 0.231758 0.254517 0.249253 0.249256 0.00000 3.80918725e-05 -3.45908920e-01 2.13052334e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.8792 0.0005 0.8792 -37.0281 -55.0875 -48.4662 0.0008 0.0003 -0.0004 9.8325 -8.2269 -1.6056 0.0008 0.0003 -0.0004 -0.0003 -8.7423 -0.0171 0.0006 3.0982 -0.0059 -0.0001 1.2376 -0.0126 -0.0006 -780.0825 -476.8460 -62.6201 -0.0111 -0.0060 -0.0066 0.0292 -0.0011 0.0033 -190.9948 -140.1952 -87.2571 -0.0131 -0.0018 -0.0027 0 -342.4677713 5.065E-9 3.331E-4 7.3102321,-6.1165136,-1.1937185,0.0006158,0.0002436,-0.0002849 C01 [X(C6H8N2)] 0.0000381 -0.3459089 0.0002131 @ -0.000012082 -0.000148952 0.000002250 -0.000006042 -0.000924194 -0.000000814 0.000919773 0.000786421 -0.000003168 -0.000902131 0.000763834 -0.000001900 -0.000090639 -0.000492662 0.000000389 -0.000297127 0.000053740 0.000000019 0.000090419 -0.000487707 -0.000002655 0.000300734 0.000070750 -0.000000317 0.000162074 0.000079683 0.000191771 0.000163351 0.000078384 -0.000190982 -0.000201310 0.000372648 0.000000570 -0.000163721 0.000077669 -0.000190257 -0.000162384 0.000078790 0.000192346 0.000199789 0.000371635 0.000001154 0.000135933 -0.000339902 0.000000525 -0.000136636 -0.000340137 0.000001070 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000007938 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7839.inp" -scrdir="/scratch/" chk=000007938-Freq.chk nprocshared=8 mem=21GB #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 000007938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 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 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| 0.000924 0.000333 0.010998 0.003456 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.978860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.1805499153 96 224 96 29 29 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 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.850230 0.000000 1.371564 2.443398 0.000000 1.371599 2.443398 2.349671 0.000000 2.468902 3.827672 1.511817 3.725915 0.000000 2.425058 1.365286 1.422055 2.733531 2.564224 0.000000 2.468899 3.827698 3.725885 1.511815 4.935475 4.245345 0.000000 2.425055 1.365308 2.733522 1.422025 4.245336 2.319461 2.564234 0.000000 3.209838 4.184813 2.172756 4.381088 1.105796 2.890929 5.623450 4.758606 0.000000 3.208721 4.185515 2.172699 4.380200 1.105810 2.892010 5.622050 4.758485 1.782093 0.000000 2.525594 4.591834 2.148674 3.895175 1.101505 3.459530 4.835794 4.731600 1.792819 1.792748 0.000000 3.208882 4.185459 4.380306 2.172706 5.622247 4.758521 1.105806 2.891885 6.410802 6.156599 5.556344 0.000000 3.209680 4.184959 4.380945 2.172746 5.623263 4.758614 1.105800 2.891107 6.159356 6.410515 5.557161 1.782093 0.000000 2.525537 4.591817 3.895084 2.148655 4.835737 4.731558 1.101504 3.459509 5.557419 5.555970 4.492236 1.792769 1.792813 0.000000 3.420672 2.095295 2.199437 3.828994 2.808800 1.095491 5.340798 3.301139 2.873914 2.875996 3.865467 5.831886 5.831977 5.807161 0.000000 3.420679 2.095298 3.828983 2.199416 5.340788 3.301125 2.808842 1.095490 5.831962 5.831848 5.807209 2.875774 2.874261 3.865492 4.180873 0.000000 C6H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2C3C3CC3CC3HHHHHHHH/rB:;s1;s1;s3;s2s3;s4;s2s4;s5;s5;s5;s7;s7;s7;s6;s8;/rC:;;;;;;;;;;;;;;;; 3.5181187 1.8583252 1.2350326 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= 2080 NPrTT= 10632 LenC2= 2032 LenP2D= 7639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.70D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.348332716051 -342.394510013020 -0.046177296969 -342.465127156905 -0.070617143886 -342.464512791754 0.000614365152 -342.467555118599 -0.003042326846 -342.467727843060 -0.000172724460 -342.467746308207 -0.000018465147 -342.467747469539 -0.000001161333 -342.467771252389 -0.000023782850 -342.467771287704 -0.000000035315 -342.467771315447 -0.000000027742 -342.467771334605 -0.000000019159 -342.467771335397 -0.000000000791 -342.467771335427 -0.000000000031 -342.467771335428 -0.000000000001 -342.467771335 15 3.408173666201e+02 -1.482435309167e+03 4.559696212958e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11815094. IVT= 47734 IEndB= 47734 NGot= 2818572288 MDV= 2807683059 LenX= 2807683059 LenY= 2807673402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11809511. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.81D-15 1.96D-09 XBig12= 1.88D+02 1.01D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 7.03D+01 2.27D+00. 48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 5.26D-01 1.16D-01. 48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 4.42D-04 4.42D-03. 29 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 7.00D-08 4.61D-05. 4 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 1.00D-11 5.45D-07. 1 vectors produced by pass 6 Test12= 3.81D-15 1.96D-09 XBig12= 1.69D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 226 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.422 0.000 77.457 0.001 -0.004 42.118 189.728 0.001 158.133 0.003 -0.009 64.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT212.400S 2017-04-16T02:28:44.000+02:00 -14.01655 -14.01128 -9.95828 -9.95828 -9.94224 -9.94224 -9.89868 -9.89868 -0.90267 -0.83324 -0.73662 -0.66637 -0.64218 -0.57730 -0.55759 -0.47452 -0.45671 -0.40580 -0.40459 -0.38051 -0.37906 -0.35653 -0.34778 -0.34432 -0.33408 -0.28710 -0.24274 -0.23792 -0.19548 -0.08116 -0.06074 0.06024 0.09742 0.10513 0.11464 0.11666 0.13082 0.14875 0.15119 0.15717 0.18195 0.18757 0.19881 0.21793 0.23904 0.24067 0.25318 0.26355 0.27304 0.29347 0.29802 0.31180 0.31642 0.35238 0.35376 0.37942 0.38287 0.39799 0.40819 0.43324 0.46143 0.46395 0.48719 0.53865 0.56780 0.57390 0.59913 0.66399 0.67296 0.67554 0.73031 0.78716 0.83620 0.88118 0.88918 0.92169 0.93490 1.00247 1.04632 1.06915 1.07792 1.14033 1.16150 1.22843 1.26834 1.28273 1.32721 1.51720 22.34537 22.39466 22.59842 22.59843 22.63602 22.64231 31.47395 31.54469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.053087 0.014770 0.200009 0.200037 -0.775793 -0.372394 -0.775791 -0.372405 0.231751 0.231806 0.254515 0.231798 0.231758 0.254517 0.249253 0.249255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.053087 0.014770 0.200009 0.200037 -0.057721 -0.123141 -0.057718 -0.123150 0.00000 1.91193645e-05 -3.45908910e-01 2.12964124e-04 1.03422036e+02 1.68981414e-04 7.74567852e+01 1.42043372e-03 -4.10064353e-03 4.21176057e+01 -36.7498 -30.9260 -0.0010 -0.0008 -0.0007 15.7298 17.0014 27.1618 156.0001 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 -36.6397 -28.0702 155.9990 214.0070 269.1781 394.9410 453.3537 525.8247 541.0329 557.6543 688.1881 753.3151 871.2482 930.8643 932.4273 951.8772 990.2920 1021.4722 1044.6405 1056.4735 1144.5657 1233.6887 1267.1320 1281.5379 1385.1986 1393.0051 1398.6173 1404.7868 1456.4939 1469.2069 1469.6955 1470.7075 1519.2304 1539.6754 2985.9529 2986.2516 3066.7684 3066.9635 3111.9170 3112.1767 3133.4408 3138.1069 1.0433 1.0365 2.6166 3.4807 2.5166 2.6762 7.7675 2.6454 5.5013 5.0655 7.0811 2.8614 1.3140 1.4003 2.7217 2.1916 2.5382 2.1377 1.5785 1.5999 2.5757 4.9019 2.0853 2.3918 1.9579 1.2240 1.4637 2.2611 1.1665 1.1673 1.0450 1.0460 5.1590 4.4208 1.0378 1.0377 1.0974 1.0974 1.0987 1.0987 1.0901 1.0955 0.0008 0.0005 0.0375 0.0939 0.1074 0.2459 0.9406 0.4310 0.9488 0.9281 1.9759 0.9567 0.5877 0.7149 1.3942 1.1700 1.4666 1.3142 1.0149 1.0521 1.9880 4.3957 1.9727 2.3144 2.2134 1.3994 1.6869 2.6290 1.4580 1.4846 1.3299 1.3330 7.0156 6.1746 5.4514 5.4523 6.0813 6.0820 6.2686 6.2699 6.3060 6.3563 0.0000 1.1832 0.0000 6.6841 1.8750 1.9690 8.1309 0.0000 0.0186 2.0772 1.4923 6.3628 18.8532 0.0000 8.0420 3.5623 4.9058 14.5414 20.1067 0.0001 9.2982 3.4922 10.5549 0.1799 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