Gaussian 09 GINC-KIMIK2065 CBGUSER 000096351 EM64L-G09RevD.01 29-Jun-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 128.08769999999998 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5649.inp" -scrdir="/scratch/" chk=000096351.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 000096351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 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 R18 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 5 8 10 17 18 6 8 10 7 9 7 11 12 13 14 15 16 1.2446 1.3519 1.352 1.3928 1.0121 1.0152 1.3904 1.3856 1.4523 1.3856 1.4924 1.3905 1.0866 1.0847 1.0826 1.095 1.0945 1.0946 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 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 A27 A28 5 10 10 17 6 6 8 2 2 7 4 4 7 5 5 6 2 2 4 5 5 5 14 14 15 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 17 18 18 8 10 10 7 9 9 7 11 11 6 12 12 4 13 13 14 15 16 15 16 16 3 4 4 116.3712 125.5666 119.4446 114.9886 117.9072 121.0478 121.045 124.0422 116.6108 119.3471 119.7403 121.3686 118.8911 117.9024 121.6718 120.4258 124.0368 111.8883 124.075 111.0572 110.3488 110.3553 107.9547 107.9472 109.0991 120.6925 121.4959 117.8056 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 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 D31 D32 D33 D34 8 8 5 5 17 17 18 18 8 8 10 10 6 6 10 10 6 6 8 8 2 2 9 9 2 2 2 7 7 7 4 4 11 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 5 5 8 8 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 9 4 13 1 4 1 4 7 11 7 11 2 13 2 13 1 3 1 3 6 12 6 12 14 15 16 14 15 16 5 12 5 12 -0.0098 -179.986 0.0046 179.9716 179.6947 0.5701 -0.4292 -179.5539 0.0033 -179.9906 -179.9721 0.034 -0.0016 -179.9646 179.9738 0.0108 0.8892 -179.9936 -179.0855 0.0317 0.0117 -179.9917 179.9872 -0.0162 -0.0562 119.6204 -119.7275 179.9665 -60.357 60.2952 -0.008 179.9954 179.9861 -0.0105 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 90 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2794 LenP2D= 10214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.25D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00866 0.01397 0.01641 0.01784 0.01787 0.01974 0.02214 0.02227 0.02247 0.02271 0.02293 0.02312 0.04754 0.07198 0.07413 0.10653 0.15995 0.16000 0.16000 0.16000 0.16001 0.16061 0.16158 0.22305 0.23310 0.23867 0.24891 0.24995 0.25436 0.30410 0.33778 0.34217 0.34290 0.34329 0.35227 0.35377 0.35647 0.39451 0.43864 0.44803 0.45070 0.46125 0.46867 0.47085 0.48392 0.53627 0.55683 0.84263 RFO step: Lambda=-5.80518988D-06. 1 2 3 0.00216128 0.00000685 0.00000000 0.00000595 0.00000462 0.00000462 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A27 A28 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 D31 D32 D33 D34 2.40123 2.59180 2.57541 2.61633 1.92159 1.92642 2.68235 2.67738 2.85030 2.68832 2.85813 2.65435 2.06875 2.06946 2.07531 2.07945 2.09019 2.09017 2.06483 2.15393 2.04934 2.07991 2.04522 2.05144 2.18653 2.11850 2.04052 2.12416 2.08565 2.06055 2.13698 2.08744 2.08752 2.10823 2.16474 1.99187 2.12658 1.91214 1.94054 1.94060 1.90033 1.90045 1.86866 2.11434 2.11663 2.05219 -0.00047 3.14143 -0.00038 3.14012 3.14037 0.00641 -0.00289 -3.13684 -0.00106 3.14058 3.14134 -0.00021 0.00115 -3.13927 -3.14131 0.00145 0.01210 -3.13715 -3.12862 0.00532 0.00051 -3.14105 -3.14140 0.00022 -0.00094 2.10038 -2.10245 3.14096 -1.04091 1.03945 0.00029 -3.14133 -3.14135 0.00021 -0.00020 0.00010 0.00071 0.00043 0.00032 -0.00015 -0.00001 0.00016 -0.00040 0.00011 0.00034 0.00048 0.00005 -0.00009 0.00004 0.00005 0.00000 0.00001 0.00004 0.00028 0.00003 -0.00031 0.00003 0.00031 -0.00034 -0.00008 0.00023 -0.00016 0.00002 0.00018 -0.00020 0.00008 0.00005 -0.00013 -0.00009 -0.00003 0.00012 0.00019 0.00001 0.00002 -0.00013 -0.00013 0.00003 0.00019 0.00028 -0.00046 -0.00001 -0.00001 0.00001 0.00000 0.00023 -0.00014 0.00018 -0.00020 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00020 0.00018 -0.00019 0.00018 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00019 0.00013 0.00109 0.00060 0.00058 0.00018 -0.00035 0.00105 -0.00109 0.00054 0.00051 0.00105 0.00019 0.00008 0.00013 0.00043 0.00012 0.00012 -0.00013 0.00298 -0.00129 -0.00169 0.00021 0.00112 -0.00133 0.00016 0.00067 -0.00083 -0.00007 0.00229 -0.00222 0.00001 0.00147 -0.00148 -0.00018 -0.00008 0.00026 0.00067 -0.00035 -0.00033 -0.00053 -0.00055 0.00108 0.00021 0.00122 -0.00147 0.00001 -0.00006 0.00016 0.00012 0.00453 -0.00294 0.00350 -0.00397 0.00027 0.00006 0.00037 0.00017 -0.00030 -0.00026 -0.00041 -0.00037 -0.00427 0.00321 -0.00416 0.00332 -0.00003 -0.00005 0.00004 0.00002 0.00004 -0.00042 0.00049 -0.00003 -0.00049 0.00042 -0.00012 -0.00009 0.00010 0.00012 -0.00054 -0.00007 0.00036 0.00053 0.00004 -0.00037 -0.00005 -0.00051 -0.00033 -0.00049 0.00051 0.00019 -0.00009 -0.00036 -0.00020 -0.00023 -0.00016 -0.00016 0.00030 -0.00019 0.00115 -0.00096 -0.00027 0.00048 -0.00021 -0.00035 0.00047 -0.00012 0.00023 -0.00026 0.00003 0.00011 -0.00047 0.00036 -0.00001 -0.00057 0.00058 0.00057 0.00034 0.00034 -0.00057 -0.00057 -0.00016 -0.00020 -0.00002 0.00022 -0.00004 -0.00005 -0.00003 -0.00003 0.00030 -0.00004 0.00018 -0.00016 0.00000 -0.00004 -0.00001 -0.00004 0.00006 0.00005 0.00006 0.00005 0.00015 0.00048 0.00014 0.00048 0.00009 0.00007 0.00009 0.00008 -0.00002 -0.00015 0.00009 -0.00003 -0.00015 0.00009 -0.00007 -0.00005 -0.00003 -0.00001 -0.00035 0.00005 0.00144 0.00114 0.00062 -0.00018 -0.00040 0.00054 -0.00142 0.00004 0.00102 0.00124 0.00010 -0.00028 -0.00007 0.00020 -0.00005 -0.00004 0.00016 0.00278 -0.00014 -0.00265 -0.00006 0.00160 -0.00154 -0.00019 0.00114 -0.00095 0.00016 0.00203 -0.00220 0.00012 0.00100 -0.00112 -0.00019 -0.00066 0.00084 0.00124 -0.00002 0.00000 -0.00111 -0.00111 0.00092 0.00004 0.00122 -0.00124 -0.00003 -0.00010 0.00013 0.00010 0.00483 -0.00298 0.00367 -0.00413 0.00027 0.00002 0.00037 0.00013 -0.00024 -0.00021 -0.00035 -0.00032 -0.00413 0.00369 -0.00402 0.00380 0.00006 0.00002 0.00014 0.00009 0.00001 -0.00056 0.00059 -0.00006 -0.00064 0.00051 -0.00019 -0.00014 0.00007 0.00011 2.40088 2.59185 2.57685 2.61746 1.92222 1.92623 2.68195 2.67792 2.84888 2.68837 2.85915 2.65560 2.06884 2.06918 2.07524 2.07966 2.09014 2.09013 2.06499 2.15672 2.04920 2.07726 2.04516 2.05304 2.18499 2.11831 2.04166 2.12321 2.08581 2.06259 2.13479 2.08756 2.08852 2.10711 2.16455 1.99121 2.12742 1.91338 1.94052 1.94060 1.89922 1.89933 1.86958 2.11438 2.11786 2.05095 -0.00050 3.14133 -0.00026 3.14021 -3.13799 0.00343 0.00078 -3.14097 -0.00079 3.14060 -3.14148 -0.00009 0.00091 -3.13948 3.14152 0.00113 0.00797 -3.13346 -3.13264 0.00912 0.00058 -3.14103 -3.14126 0.00032 -0.00093 2.09981 -2.10186 3.14090 -1.04154 1.03997 0.00010 -3.14148 -3.14128 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000712 0.000184 0.006766 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.626968e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 5 8 10 17 18 6 8 10 7 9 7 11 12 13 14 15 16 1.2707 1.3715 1.3628 1.3845 1.0169 1.0194 1.4194 1.4168 1.5083 1.4226 1.5125 1.4046 1.0947 1.0951 1.0982 1.1004 1.1061 1.1061 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-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 A25 A26 A27 A28 5 10 10 17 6 6 8 2 2 7 4 4 7 5 5 6 2 2 4 5 5 5 14 14 15 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 17 18 18 8 10 10 7 9 9 7 11 11 6 12 12 4 13 13 14 15 16 15 16 16 3 4 4 118.3058 123.4112 117.4184 119.1703 117.1824 117.5386 125.279 121.3812 116.9132 121.7057 119.499 118.0608 122.4401 119.6014 119.6061 120.7925 124.0302 114.1259 121.8439 109.5577 111.1845 111.1879 108.8807 108.8876 107.0662 121.1427 121.2741 117.5817 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005 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 D31 D32 D33 8 8 5 5 17 17 18 18 8 8 10 10 6 6 10 10 6 6 8 8 2 2 9 9 2 2 2 7 7 7 4 4 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 5 5 8 8 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 9 4 13 1 4 1 4 7 11 7 11 2 13 2 13 1 3 1 3 6 12 6 12 14 15 16 14 15 16 5 12 5 -0.027 179.9906 -0.022 179.9154 -180.0703 0.3675 -0.1655 -179.7277 -0.0607 179.9417 -180.0147 -0.0122 0.0659 -179.8668 180.0159 0.0832 0.6932 -179.7452 -179.2566 0.305 0.0294 -179.9689 -179.989 0.0127 -0.0539 120.3428 -120.4613 179.9638 -59.6396 59.5563 0.0165 -179.9852 -179.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 0 128.08769999999998 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.768911 0.000000 2.293134 4.166722 0.000000 2.355140 2.417595 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85923 0.97043 0.85117 1.25152 1.11968 1.02467 0.38571 0.29040 0.37628 1.15978 0.83025 0.89328 0.74062 0.99329 1.10884 0.82790 -0.02758 0.19970 0.28053 1.15912 0.83130 0.82416 0.73232 0.98814 0.96997 1.18774 0.23277 0.17127 0.55188 1.17424 0.81393 0.76119 0.36698 0.92027 0.94023 0.80781 -0.09449 -0.24772 0.23098 1.17442 0.81403 0.77520 0.32459 0.93273 0.89895 0.73740 -0.08051 0.05916 0.20904 1.17438 0.81397 0.75963 0.53346 0.94519 0.96264 0.71416 0.02949 0.15328 0.19778 1.17431 0.81406 0.75409 0.50001 0.93708 0.94395 0.77200 0.03287 0.12851 0.23640 1.17435 0.81397 0.76343 0.52620 0.89067 0.96763 0.75578 0.21319 0.17863 0.21966 1.17415 0.81428 0.72729 0.70722 0.87636 0.95414 0.92736 0.13700 0.25933 0.20256 1.17449 0.81398 0.79507 0.20306 0.92514 0.84473 0.74393 0.13783 0.04365 0.16306 0.51304 0.19885 0.51768 0.23028 0.52750 0.24622 0.50955 0.23369 0.51108 0.25785 0.51105 0.25799 0.49805 0.18328 0.49054 0.17267 1.1722 -1.3972 0.0283 1.8240 -55.8835 -55.1716 -60.4584 16.5871 -0.0523 0.0226 1.2877 1.9996 -3.2873 16.5871 -0.0523 0.0226 0.7592 1.1806 -0.0247 -12.0130 -28.6263 0.0972 -0.8957 2.4732 0.1076 -0.0917 -1520.3711 -367.1508 -67.6393 120.2994 -0.0297 36.5420 -0.0200 0.0908 -0.0598 -333.8014 -288.8458 -85.8985 0.2787 -0.0973 -8.9397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.879427 0.000000 2.313250 4.331332 0.000000 2.424776 2.454767 2.475000 0.000000 5.070543 1.371521 5.127308 2.806279 0.000000 2.829537 2.831071 3.748405 1.419437 2.443532 0.000000 4.233814 2.436570 4.913194 2.439523 1.422599 1.404624 0.000000 3.734565 1.362847 2.968489 1.416810 2.347565 2.420655 2.758579 0.000000 6.561044 2.458961 6.599417 4.318094 1.512460 3.842653 2.563770 3.714534 0.000000 1.270676 3.857406 1.384500 1.508312 4.314034 2.503903 3.800098 2.598236 5.826160 0.000000 2.454193 3.925408 4.033495 2.162218 3.453968 1.094734 2.195701 3.409054 4.754239 2.657845 0.000000 4.900375 3.417302 5.886126 3.439994 2.182286 2.178798 1.095111 3.853174 2.778722 4.681468 2.552536 0.000000 4.140203 2.070491 2.709486 2.203468 3.308331 3.437272 3.854988 1.098207 4.529405 2.882855 4.344734 4.948784 0.000000 7.146187 2.508539 6.837992 4.777721 2.147717 4.591193 3.458152 3.870285 1.100400 6.263240 5.589562 3.835646 4.461946 0.000000 6.958116 3.201499 7.165648 4.840213 2.172562 4.208406 2.888132 4.373202 1.106079 6.319541 5.010316 2.840336 5.218685 1.794997 0.000000 6.961001 3.202230 7.164090 4.839986 2.172596 4.208003 2.887638 4.373688 1.106068 6.319219 5.009831 2.839523 5.219960 1.795065 1.779009 0.000000 3.243110 3.962650 1.016863 2.687499 4.978807 4.091316 5.052611 2.654229 6.368143 2.121626 4.601505 6.100929 2.048372 6.446127 6.992433 6.988590 0.000000 2.517718 5.350457 1.019416 3.397033 6.117284 4.560209 5.809152 3.987622 7.600514 2.062981 4.663458 6.732343 3.683190 7.856548 8.146755 8.146250 1.756052 0.000000 3.6928559 0.7799766 0.6465953 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2784 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.44D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.485904251156 -455.409421008432 0.076483242725 -455.598331039945 -0.188910031514 -455.631071671240 -0.032740631295 -455.689175116821 -0.058103445581 -455.692841595160 -0.003666478339 -455.693136585221 -0.000294990061 -455.693233611551 -0.000097026330 -455.693237902626 -0.000004291075 -455.693156663495 0.000081239131 -455.693156640274 0.000000023222 -455.693156849487 -0.000000209214 -455.693156894632 -0.000000045144 -455.693156922774 -0.000000028142 -455.693156923499 -0.000000000726 -455.693156923579 -0.000000000080 -455.693156923590 -0.000000000011 -455.693156923596 -0.000000000005 -455.693156924 18 4.541808808760e+02 -2.042460309588e+03 6.428105177371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055368. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61196697e-01 -5.49689122e-01 1.11530696e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021174423 0.030670774 0.000415400 -0.000763933 -0.007697453 -0.000041670 -0.002899105 -0.003488353 0.000479357 0.000431258 -0.009137276 0.000680394 0.029513725 -0.010987479 -0.000097799 0.001007335 0.024571739 0.000085360 -0.012257046 0.013586574 0.000024305 0.015716994 -0.019245695 -0.000011896 0.007753199 -0.005953167 0.000069506 -0.017962789 -0.022021114 -0.001632790 -0.008322833 0.001593551 -0.000010536 0.004845998 0.003908750 0.000003895 -0.007719995 -0.006561631 -0.000023706 -0.000312555 -0.004148408 -0.000015451 0.004929465 0.004996897 -0.004023176 0.004917220 0.004970288 0.003968404 0.006152661 -0.001777266 0.000163206 -0.003855175 0.006719267 -0.000032803 0.030670774 0.010064906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -455.703183592852 -455.703330818756 -0.000147225904 -455.703330146297 0.000000672459 -455.703331391119 -0.000001244823 -455.703332116253 -0.000000725133 -455.703302820609 0.000029295644 -455.703302987770 -0.000000167160 -455.703302977179 0.000000010591 -455.703302991522 -0.000000014344 -455.703302993856 -0.000000002334 -455.703302994064 -0.000000000208 -455.703302994072 -0.000000000008 -455.703302994090 -0.000000000018 -455.703302994 13 4.535295464343e+02 -2.024534319734e+03 6.342766972622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053640. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -18.738751 -14.030316 -14.007274 -10.015865 -9.959389 -9.953242 -9.935316 -9.929441 -9.923571 -9.897173 -0.951644 -0.876660 -0.835163 -0.745409 -0.724626 -0.653691 -0.590890 -0.577169 -0.537668 -0.511491 -0.468277 -0.453852 -0.427176 -0.398125 -0.395294 -0.376117 -0.368402 -0.351884 -0.338054 -0.335988 -0.334490 -0.267096 -0.241653 -0.235759 -0.220073 -0.205688 -0.085939 -0.067771 0.000435 0.040453 0.090004 0.091810 0.099181 0.102240 0.126257 0.145725 0.152261 0.160364 0.182421 0.185096 0.197668 0.214850 0.229045 0.239605 0.241399 0.257847 0.260359 0.283738 0.312016 0.313406 0.320746 0.323009 0.338640 0.349607 0.375403 0.386970 0.393988 0.397737 0.399524 0.415146 0.416782 0.447038 0.455099 0.473305 0.507200 0.512357 0.522572 0.585748 0.599076 0.636227 0.639492 0.652502 0.684948 0.724253 0.765544 0.778437 0.805326 0.830366 0.866689 0.903568 0.929427 0.949562 0.957542 0.983758 1.007788 1.052099 1.056749 1.085613 1.141222 1.190394 1.245786 1.268608 1.314205 1.377107 1.445436 1.693017 22.291213 22.463295 22.535557 22.575968 22.628822 22.644720 22.731271 31.446437 31.523870 41.555674 29.117731 22.045790 22.045982 15.958039 15.956805 15.954501 15.953765 15.954344 15.954300 15.955438 2.470073 1.829028 2.140231 1.726154 1.626084 1.508948 1.674870 1.570759 1.685418 1.311460 1.444194 1.341715 1.432886 1.433225 1.007769 1.213466 1.349169 2.122892 1.309524 1.245073 1.537909 1.300373 1.291400 2.024338 2.131763 2.139358 1.694447 1.583030 1.993234 1.394812 1.929969 1.221360 1.199716 1.119089 1.224803 1.218006 1.276189 1.584009 1.577792 1.099202 1.315972 1.520705 1.527903 1.628667 1.219466 1.410992 1.309753 1.224368 1.381979 1.355038 1.318491 1.605857 2.013498 1.766755 2.158338 2.147907 1.594907 2.459410 2.432349 2.375572 1.426034 2.709795 1.506389 2.448741 1.971865 2.597436 2.161842 3.341639 3.186764 1.973547 2.084345 2.019775 2.063016 2.434649 2.434246 2.658600 2.760697 2.727687 2.824404 3.079218 2.904733 2.813061 2.903805 2.922412 2.957551 2.786139 2.528027 2.680961 2.677874 2.634067 2.653654 2.634781 3.370583 3.276406 3.594786 5.122117 57.411928 57.411857 57.403959 57.402229 57.390198 57.388701 57.386749 80.074095 80.068956 105.844400 4.535295464343D+02 PT344.800S 2017-06-29T10:40:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.261562 -0.006609 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85919 0.97269 0.86155 1.24745 1.09624 1.03130 0.40129 0.28911 0.38701 1.15979 0.83028 0.89171 0.74892 0.98709 1.10348 0.82582 -0.01032 0.20521 0.28767 1.15912 0.83129 0.82483 0.73217 0.98781 0.97113 1.18362 0.22917 0.17230 0.54281 1.17435 0.81399 0.75591 0.43753 0.89504 0.92616 0.79097 -0.08919 -0.22476 0.24082 1.17449 0.81408 0.77411 0.36161 0.92017 0.87910 0.73098 -0.07746 0.04793 0.21238 1.17443 0.81401 0.76036 0.54654 0.93769 0.95168 0.70848 0.01773 0.14286 0.20549 1.17437 0.81409 0.75348 0.52648 0.92623 0.93184 0.76390 0.02329 0.12837 0.24343 1.17440 0.81404 0.76118 0.54064 0.87832 0.95328 0.75436 0.20373 0.17166 0.22499 1.17419 0.81431 0.72572 0.71896 0.86360 0.95118 0.92243 0.13575 0.25641 0.20647 1.17456 0.81404 0.79312 0.23630 0.90683 0.84006 0.73204 0.13506 0.03666 0.16888 0.50748 0.20511 0.51365 0.24638 0.52004 0.26139 0.50668 0.23722 0.50621 0.26238 0.50622 0.26243 0.49414 0.18281 0.48695 0.17257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.278356 -0.029650 -0.634248 0.279194 0.162615 -0.259261 -0.285477 -0.476600 -0.769025 0.162448 0.287418 0.239979 0.218576 0.256103 0.231411 0.231341 0.323048 0.340483 0.00000 3.75909146e-01 -6.19559935e-01 1.17390924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9555 -1.5748 0.0298 1.8422 -54.1643 -55.7721 -61.0523 17.0450 -0.0535 0.0066 2.8319 1.2241 -4.0560 17.0450 -0.0535 0.0066 -1.1150 1.0031 0.0767 -11.8236 -28.6917 0.2050 -1.1427 2.6717 0.1569 -0.0420 -1558.6953 -376.6109 -68.9503 132.3996 -0.2393 39.8063 -0.1080 0.2132 -0.0925 -352.1005 -304.4276 -87.3447 0.0348 -0.1328 -7.5604 0 -455.703303 5.54E-9 2.859E-4 2.1054602,0.9101007,-3.0155609,12.6725147,-0.0398077,0.0049168 C01 [X(C7H8N2O1)] 0.3759091 -0.6195599 0.0117391 @ 0.000064484 -0.000191849 0.000391304 0.000545288 0.000011224 -0.000039562 0.000062875 0.000059744 0.000219999 -0.000348537 0.000264352 0.000284885 -0.000137742 -0.000155775 -0.000002775 -0.000578091 -0.000186509 0.000051304 0.000567105 0.000146017 -0.000028124 -0.000848883 -0.000223109 0.000028680 0.000118415 0.000254743 0.000014364 0.000250700 0.000754221 -0.000994502 0.000126764 0.000146028 -0.000005042 -0.000119351 -0.000033800 -0.000005162 0.000051057 -0.000063999 0.000012491 0.000168071 0.000005429 0.000000309 0.000023996 -0.000090977 -0.000044684 0.000030113 -0.000089217 0.000045213 -0.000119925 -0.000426563 0.000059167 0.000143661 -0.000179960 0.000012133 128.08769999999998 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000096351 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6030.inp" -scrdir="/scratch/" chk=000096351-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 000096351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 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| 0.000993 0.000283 0.017220 0.004906 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.034630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.0247810293 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.879426 0.000000 2.313250 4.331331 0.000000 2.424776 2.454767 2.475000 0.000000 5.070543 1.371521 5.127308 2.806279 0.000000 2.829536 2.831071 3.748405 1.419437 2.443532 0.000000 4.233813 2.436570 4.913193 2.439523 1.422599 1.404624 0.000000 3.734565 1.362847 2.968489 1.416811 2.347565 2.420655 2.758579 0.000000 6.561044 2.458961 6.599416 4.318095 1.512460 3.842654 2.563771 3.714534 0.000000 1.270676 3.857406 1.384500 1.508312 4.314034 2.503903 3.800098 2.598236 5.826160 0.000000 2.454193 3.925408 4.033495 2.162218 3.453968 1.094734 2.195701 3.409055 4.754240 2.657846 0.000000 4.900374 3.417302 5.886126 3.439993 2.182286 2.178798 1.095111 3.853174 2.778723 4.681468 2.552536 0.000000 4.140203 2.070490 2.709486 2.203469 3.308331 3.437273 3.854988 1.098207 4.529405 2.882855 4.344735 4.948784 0.000000 7.146187 2.508539 6.837991 4.777721 2.147717 4.591194 3.458153 3.870285 1.100400 6.263240 5.589562 3.835647 4.461945 0.000000 6.958116 3.201499 7.165647 4.840213 2.172561 4.208406 2.888132 4.373201 1.106079 6.319540 5.010316 2.840336 5.218685 1.794997 0.000000 6.961000 3.202230 7.164090 4.839985 2.172595 4.208003 2.887639 4.373687 1.106068 6.319219 5.009831 2.839524 5.219959 1.795065 1.779010 0.000000 3.243110 3.962650 1.016863 2.687499 4.978807 4.091316 5.052611 2.654229 6.368143 2.121626 4.601505 6.100929 2.048373 6.446126 6.992433 6.988589 0.000000 2.517718 5.350456 1.019416 3.397033 6.117284 4.560209 5.809151 3.987621 7.600513 2.062981 4.663458 6.732343 3.683190 7.856547 8.146755 8.146249 1.756051 0.000000 C7H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,7,6,8,5,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1/rA:18O1N2NC3C3C3C3C3CC3HHHHHHHH/rB:;;;s2;s4;s5s6;s2s4;s5;s1s3s4;s6;s7;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 3.6928556 0.7799766 0.6465954 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= 2926 NPrTT= 15112 LenC2= 2784 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.44D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.501101585440 -455.389253420470 0.111848164971 -455.608495604649 -0.219242184180 -455.638938764819 -0.030443160170 -455.697508375958 -0.058569611139 -455.702865959620 -0.005357583662 -455.703231543204 -0.000365583583 -455.703334841371 -0.000103298168 -455.703341645430 -0.000006804058 -455.703298352809 0.000043292621 -455.703298304517 0.000000048291 -455.703298517456 -0.000000212939 -455.703298554940 -0.000000037484 -455.703298585347 -0.000000030407 -455.703298586289 -0.000000000942 -455.703298586388 -0.000000000099 -455.703298586398 -0.000000000010 -455.703298586408 -0.000000000011 -455.703298586 18 4.535295473079e+02 -2.024534299372e+03 6.342766724488e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24053832. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24047298. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 2.59D+02 1.17D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 7.51D+01 1.68D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 3.02D-01 8.51D-02. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 1.17D-04 1.35D-03. 39 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 1.44D-08 2.29D-05. 6 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 1.48D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 3.28D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.753 3.759 94.974 0.013 0.004 42.602 235.051 -6.223 218.413 0.095 -0.076 63.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT392.500S 2017-06-29T10:42:48.000+02:00 -18.73875 -14.03032 -14.00727 -10.01587 -9.95939 -9.95324 -9.93531 -9.92944 -9.92357 -9.89717 -0.95165 -0.87666 -0.83516 -0.74541 -0.72463 -0.65369 -0.59089 -0.57717 -0.53767 -0.51149 -0.46828 -0.45385 -0.42718 -0.39813 -0.39530 -0.37612 -0.36840 -0.35188 -0.33805 -0.33599 -0.33449 -0.26710 -0.24165 -0.23576 -0.22007 -0.20569 -0.08594 -0.06777 0.00043 0.04045 0.09000 0.09181 0.09918 0.10224 0.12626 0.14572 0.15226 0.16036 0.18242 0.18509 0.19767 0.21485 0.22904 0.23960 0.24140 0.25784 0.26036 0.28373 0.31201 0.31340 0.32075 0.32300 0.33864 0.34960 0.37540 0.38697 0.39398 0.39774 0.39953 0.41515 0.41678 0.44704 0.45511 0.47330 0.50720 0.51235 0.52257 0.58575 0.59908 0.63622 0.63949 0.65250 0.68495 0.72425 0.76555 0.77844 0.80533 0.83036 0.86668 0.90357 0.92943 0.94956 0.95754 0.98376 1.00779 1.05210 1.05675 1.08562 1.14122 1.19039 1.24578 1.26861 1.31420 1.37711 1.44544 1.69302 22.29121 22.46329 22.53556 22.57597 22.62882 22.64472 22.73127 31.44644 31.52387 41.55567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.278351 -0.029629 -0.634242 0.279238 0.162574 -0.259240 -0.285502 -0.476653 -0.769004 0.162427 0.287423 0.239988 0.218587 0.256102 0.231410 0.231340 0.323048 0.340486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.278351 -0.029629 0.029292 0.279238 0.162574 0.028183 -0.045515 -0.258066 -0.050153 0.162427 0.00000 3.60540909e-01 -6.28610807e-01 1.18908458e-02 1.33753390e+02 3.75936282e+00 9.49740866e+01 1.25411258e-02 3.55608907e-03 4.26021255e+01 -27.8562 -15.0938 -8.4501 -3.7338 -0.0001 0.0003 0.0007 5.3742 93.6103 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 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|A|A|A|A|A|A -27.6662 -15.0699 93.5956 192.2868 261.5491 339.9446 353.6390 388.9717 449.2297 465.7965 493.2366 568.4281 590.2325 631.7508 690.3035 712.5732 753.8080 818.0314 871.1340 906.8427 977.9358 999.4550 1012.9370 1048.5237 1053.6912 1119.2866 1143.9450 1248.6061 1308.7298 1318.4452 1354.2402 1367.3109 1391.7652 1454.7867 1468.3332 1485.8095 1541.1134 1587.4849 1593.7428 1636.4679 2984.7516 3061.8217 3100.8600 3121.8733 3142.7619 3166.9410 3529.7509 3683.7884 4.2599 1.0422 3.9092 4.4434 4.0827 3.5546 4.3989 2.5851 2.0500 3.6217 1.4646 4.7929 1.2534 7.8396 4.0169 4.7178 2.7230 5.5447 1.4905 1.5621 1.5533 3.4315 1.3436 1.6136 1.9339 2.0068 1.6055 2.6173 1.8641 8.7155 2.0133 3.7828 1.2733 1.1674 1.0464 2.2484 5.3979 2.3122 6.1490 1.9429 1.0384 1.0970 1.0902 1.0982 1.0895 1.0970 1.0449 1.1041 0.0019 0.0001 0.0202 0.0968 0.1646 0.2420 0.3241 0.2304 0.2437 0.4630 0.2099 0.9124 0.2573 1.8435 1.1278 1.4114 0.9116 2.1861 0.6664 0.7569 0.8752 2.0196 0.8122 1.0452 1.2650 1.4813 1.2379 2.4041 1.8812 8.9262 2.1755 4.1668 1.4532 1.4556 1.3292 2.9245 7.5534 3.4332 9.2022 3.0656 5.4505 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