Gaussian 09 GINC-KIMIK2026 CBGUSER 000127091 EM64L-G09RevD.01 6-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 174.09649999999993 0 1 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6182.inp" -scrdir="/scratch/" chk=000127091.chk nprocshared=4 mem=7GB #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 000127091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 13 13 13 11 12 8 10 14 8 11 15 9 11 16 10 12 10 13 17 9 12 18 19 20 1.2209 1.2268 1.3609 1.3843 1.0128 1.3732 1.4283 1.0125 1.3638 1.4252 1.0124 1.3158 1.3936 1.3713 1.4299 1.0155 1.3387 1.4756 1.0943 1.0947 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|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 A29 A30 A31 A32 A33 A34 8 8 10 8 8 11 9 9 11 10 10 10 13 3 3 4 5 5 8 3 3 6 1 1 4 2 2 6 7 7 7 18 18 19 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 14 14 11 15 15 11 16 16 12 13 17 17 4 9 9 8 12 12 6 7 7 4 5 5 6 9 9 18 19 20 19 20 20 118.9547 118.4305 122.6148 109.0422 124.5408 126.417 107.9046 125.3476 126.7479 120.1577 122.2368 119.7829 117.9758 131.8773 120.0748 108.0478 110.8836 127.8794 121.237 123.8296 113.6152 122.5552 127.9039 127.9742 104.1218 123.9559 120.2978 115.7462 109.9573 111.0866 111.0885 107.8057 107.8018 108.9856 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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 14 14 8 8 14 14 11 11 15 15 8 8 15 15 11 11 16 16 9 9 16 16 12 12 10 10 13 13 17 17 10 10 10 17 17 17 3 3 4 4 5 5 8 8 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 10 10 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 4 9 4 9 6 7 6 7 3 9 3 9 1 5 1 5 8 12 8 12 1 4 1 4 3 7 2 9 3 6 3 6 18 19 20 18 19 20 5 12 5 12 2 6 2 6 179.9974 -0.015 0.0193 -179.9932 0.0262 179.984 -179.9966 -0.0389 179.9843 -0.0043 -0.004 -179.9927 -179.955 -0.0003 0.0331 179.9878 -0.0077 -179.9966 179.986 -0.0028 179.9593 0.0047 -0.0343 -179.989 -0.0278 -179.9818 179.9289 0.0176 -178.9542 1.0041 0.2642 -179.7774 179.8113 60.5565 -60.9374 0.5794 -118.6755 119.8306 -179.9827 0.007 0.0075 179.9972 0.0652 179.98 -179.9226 -0.0078 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|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-06 111 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3965 LenP2D= 14014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.32D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01296 0.01339 0.01506 0.01603 0.01610 0.01728 0.01779 0.01917 0.02040 0.02068 0.02146 0.02220 0.02277 0.02422 0.05639 0.07517 0.07779 0.13405 0.15112 0.16000 0.16000 0.16010 0.16050 0.16353 0.20080 0.21626 0.22554 0.23868 0.24352 0.24967 0.25020 0.25360 0.26376 0.31348 0.34276 0.34289 0.34403 0.36515 0.36818 0.40740 0.41940 0.45099 0.45328 0.45542 0.45575 0.45842 0.47125 0.51194 0.51258 0.53194 0.53981 0.60161 0.85232 0.93944 RFO step: Lambda=-8.67464403D-07. 1 2 0.00042074 0.00000016 0.00000100 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A29 A30 A31 A32 A33 A34 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.37417 2.39754 2.62365 2.68817 1.92804 2.62886 2.73080 1.92338 2.66491 2.65070 1.92403 2.50602 2.69875 2.60970 2.77887 1.92459 2.62243 2.75661 2.08324 2.08561 2.08549 2.02408 2.12739 2.13171 1.91525 2.25603 2.11190 1.94458 2.17207 2.16653 2.13964 2.10299 2.10202 2.07817 2.26958 2.11683 1.89678 1.86110 2.28375 2.13834 2.16611 2.01864 2.09844 2.20170 2.27441 1.80707 2.14406 2.15776 1.98136 1.89708 1.93291 1.93233 1.91406 1.91410 1.87334 -3.14157 0.00003 -0.00038 3.14121 0.00009 -3.14117 -3.14109 0.00083 3.14155 -0.00004 -0.00026 3.14133 3.14150 0.00003 0.00011 -3.14136 -0.00001 -3.14142 3.14157 0.00015 -3.14148 -0.00001 0.00014 -3.14159 -0.00010 3.14115 -3.14151 0.00000 -3.14155 0.00036 -0.00208 3.13983 -3.13831 1.04107 -1.03481 0.00538 -2.09843 2.10888 -3.14156 -0.00013 0.00003 3.14146 -0.00017 3.14151 -3.14156 0.00012 -0.00033 -0.00035 0.00006 0.00013 0.00004 0.00012 0.00019 0.00001 -0.00002 0.00016 0.00002 -0.00008 0.00020 0.00007 -0.00009 0.00000 -0.00002 0.00007 0.00008 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00007 -0.00007 0.00000 0.00006 -0.00009 0.00003 0.00004 0.00004 -0.00004 0.00000 0.00010 -0.00004 -0.00006 0.00007 -0.00017 0.00010 0.00000 0.00002 -0.00002 0.00004 0.00010 -0.00014 0.00007 0.00003 -0.00010 0.00006 0.00004 0.00003 -0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00025 -0.00027 -0.00015 -0.00014 0.00009 0.00006 0.00019 0.00002 -0.00025 0.00055 0.00001 -0.00005 0.00001 -0.00013 -0.00036 0.00003 -0.00012 0.00035 0.00005 0.00003 0.00002 0.00014 -0.00015 0.00001 -0.00002 -0.00036 0.00039 -0.00015 -0.00018 0.00033 -0.00002 0.00003 -0.00003 0.00000 0.00017 -0.00017 -0.00001 0.00025 -0.00041 0.00016 0.00007 -0.00024 0.00017 0.00006 0.00001 -0.00007 0.00028 -0.00009 -0.00018 0.00000 0.00011 0.00011 -0.00026 -0.00026 0.00029 0.00001 0.00005 0.00003 0.00007 -0.00007 -0.00002 -0.00008 -0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00007 0.00001 0.00008 0.00013 0.00004 0.00008 -0.00001 0.00024 -0.00026 0.00003 0.00028 -0.00022 -0.00001 -0.00001 0.00002 0.00002 -0.00009 -0.00002 -0.00009 -0.00002 -0.00024 -0.00029 0.00013 0.00042 0.00000 0.00008 0.00042 0.00000 0.00012 -0.00014 0.00004 -0.00018 0.00048 0.00024 0.00000 -0.00005 -0.00006 -0.00018 0.00019 0.00000 0.00000 -0.00007 0.00026 -0.00020 0.00039 -0.00013 -0.00026 0.00031 -0.00043 0.00012 0.00013 0.00017 -0.00017 0.00000 0.00037 -0.00007 -0.00031 0.00008 -0.00039 0.00031 -0.00006 0.00019 -0.00014 0.00007 0.00040 -0.00048 0.00002 0.00023 -0.00025 0.00034 0.00017 0.00016 -0.00032 -0.00031 -0.00005 0.00010 0.00002 0.00023 0.00015 0.00002 -0.00024 -0.00011 -0.00036 0.00011 0.00018 0.00007 0.00014 0.00021 -0.00019 0.00025 -0.00015 -0.00002 -0.00009 -0.00001 -0.00008 -0.00030 0.00013 -0.00031 0.00011 -0.00011 0.00016 -0.00001 0.00014 0.00006 -0.00018 0.00013 -0.00011 0.00012 0.00020 0.00005 0.00006 0.00013 -0.00001 -0.00004 0.00003 -0.00010 -0.00004 0.00013 -0.00003 0.00005 -0.00010 -0.00049 -0.00057 -0.00002 0.00028 0.00009 0.00014 0.00061 0.00002 -0.00014 0.00041 0.00005 -0.00023 0.00049 0.00011 -0.00036 -0.00002 -0.00018 0.00017 0.00023 0.00003 0.00002 0.00007 0.00012 -0.00019 0.00037 -0.00050 0.00013 0.00016 -0.00061 0.00045 0.00010 0.00020 -0.00020 0.00000 0.00055 -0.00023 -0.00031 0.00033 -0.00081 0.00047 0.00002 -0.00004 0.00003 0.00013 0.00041 -0.00055 0.00030 0.00013 -0.00043 0.00034 0.00028 0.00026 -0.00058 -0.00056 0.00024 0.00011 0.00007 0.00026 0.00022 -0.00005 -0.00026 -0.00020 -0.00040 0.00013 0.00017 0.00009 0.00012 0.00019 -0.00018 0.00023 -0.00015 -0.00004 -0.00011 -0.00001 -0.00008 -0.00026 0.00014 -0.00029 0.00011 -0.00007 0.00015 0.00006 0.00015 0.00015 -0.00005 0.00017 -0.00003 0.00011 0.00044 -0.00021 0.00009 0.00042 -0.00023 -0.00004 0.00002 -0.00008 -0.00001 0.00004 -0.00005 -0.00003 -0.00012 2.37368 2.39698 2.62363 2.68845 1.92813 2.62900 2.73140 1.92340 2.66477 2.65110 1.92407 2.50579 2.69924 2.60981 2.77852 1.92457 2.62225 2.75678 2.08347 2.08564 2.08551 2.02415 2.12751 2.13153 1.91562 2.25554 2.11203 1.94474 2.17146 2.16698 2.13975 2.10319 2.10182 2.07817 2.27012 2.11660 1.89646 1.86143 2.28294 2.13882 2.16613 2.01859 2.09846 2.20184 2.27483 1.80652 2.14436 2.15789 1.98093 1.89742 1.93319 1.93259 1.91348 1.91353 1.87358 -3.14145 0.00010 -0.00012 3.14143 0.00004 -3.14143 -3.14129 0.00043 -3.14150 0.00013 -0.00017 3.14145 -3.14150 -0.00015 0.00034 -3.14150 -0.00005 -3.14153 3.14155 0.00007 3.14145 0.00012 -0.00015 -3.14148 -0.00017 3.14130 -3.14145 0.00014 -3.14140 0.00031 -0.00191 3.13980 -3.13820 1.04151 -1.03502 0.00547 -2.09801 2.10865 3.14158 -0.00012 -0.00005 3.14144 -0.00013 3.14146 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000074 0.001871 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.382984e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 13 13 13 11 12 8 10 14 8 11 15 9 11 16 10 12 10 13 17 9 12 18 19 20 1.2564 1.2687 1.3884 1.4225 1.0203 1.3911 1.4451 1.0178 1.4102 1.4027 1.0182 1.3261 1.4281 1.381 1.4705 1.0184 1.3877 1.4587 1.1024 1.1037 1.1036 -DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 A29 A30 A31 A32 A33 A34 8 8 10 8 8 11 9 9 11 10 10 10 13 3 3 4 5 5 8 3 3 6 1 1 4 2 2 6 7 7 7 18 18 19 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 14 14 11 15 15 11 16 16 12 13 17 17 4 9 9 8 12 12 6 7 7 4 5 5 6 9 9 18 19 20 19 20 20 115.9711 121.8907 122.1382 109.7359 129.2611 121.003 111.4164 124.4507 124.133 122.5924 120.4926 120.4368 119.0706 130.0371 121.2856 108.6773 106.6329 130.8491 122.518 124.1091 115.6594 120.2316 126.1483 130.3142 103.5375 122.8456 123.6306 113.5238 108.6948 110.7474 110.7142 109.6675 109.6696 107.3345 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0 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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 10 14 14 8 8 14 14 11 11 15 15 8 8 15 15 11 11 16 16 9 9 16 16 12 12 10 10 13 13 17 17 10 10 10 17 17 17 3 3 4 4 5 5 8 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 10 10 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 4 9 4 9 6 7 6 7 3 9 3 9 1 5 1 5 8 12 8 12 1 4 1 4 3 7 2 9 3 6 3 6 18 19 20 18 19 20 5 12 5 12 2 6 2 -179.9984 0.0015 -0.0219 179.978 0.0053 -179.9759 -179.9712 0.0477 -180.0022 -0.0021 -0.015 179.985 -180.0053 0.0018 0.0063 -179.9866 -0.0004 -179.9901 179.9985 0.0088 180.0067 -0.0008 0.0078 -179.9998 -0.0059 179.9745 -179.9952 -0.0003 -179.9976 0.0205 -0.1192 179.8988 -179.8118 59.6489 -59.2903 0.3082 -120.2311 120.8296 180.0016 -0.0077 0.0015 179.9923 -0.01 179.9952 180.0018 -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|-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 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.309124 0.000000 4.779147 4.013060 0.000000 2.381834 4.538235 2.496511 0.000000 2.379699 2.931939 3.506520 2.250459 0.000000 5.850214 2.314569 2.382386 4.133938 3.735431 0.000000 7.030796 4.667741 2.305958 4.799758 5.415361 2.356599 0.000000 3.465745 3.554458 1.360906 1.373165 2.225636 2.777402 3.565062 0.000000 3.441742 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-0.15019 0.52263 0.20001 0.11768 0.00277 0.06835 -0.03773 0.00845 0.03885 -0.17123 0.05716 -0.00542 0.01218 -0.02104 0.05693 -0.01683 0.00530 -0.00016 0.00403 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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0.83127 0.82197 0.69078 0.97865 0.99131 1.21048 0.09220 0.15975 0.46493 1.15908 0.83116 0.82290 0.72668 0.95783 0.99629 1.19050 0.09140 0.19880 0.47539 1.15906 0.83116 0.82361 0.73008 0.97623 0.99708 1.17357 0.08153 0.17319 0.45759 1.15959 0.83047 0.87701 0.69621 1.08119 0.96788 0.93887 0.18111 -0.04965 0.32047 1.15901 0.83132 0.81653 0.68180 0.95741 0.97077 1.22604 0.09589 0.13135 0.49025 1.17405 0.81424 0.75616 0.13485 0.82662 0.94108 0.90390 -0.11367 0.06671 0.19464 1.17409 0.81414 0.75085 0.32068 0.85432 0.92722 0.90192 -0.03310 0.01225 0.21603 1.17433 0.81444 0.78009 0.14739 0.83899 0.89923 0.82962 0.04402 0.09814 0.17310 1.17438 0.81433 0.78014 0.12382 0.87644 0.82286 0.82486 0.08256 0.22793 0.15975 1.17439 0.81406 0.78884 0.20370 0.88257 0.89023 0.77889 0.22148 0.08217 0.18068 1.17419 0.81443 0.73639 0.67622 0.80921 0.92723 0.97972 0.09912 0.15446 0.23977 0.49794 0.19902 0.48921 0.18230 0.48042 0.16753 0.50050 0.20453 0.51567 0.27676 0.51241 0.22989 0.51231 0.22863 -4.5669 8.7147 0.0097 9.8388 -81.3697 -70.3483 -75.7450 -14.4805 -0.0969 -0.0261 -5.5487 5.4727 0.0760 -14.4805 -0.0969 -0.0261 -139.2689 73.4803 -0.0202 17.6140 4.1326 0.1081 7.7700 -5.1874 -0.1133 -0.0207 -2717.5019 -695.9995 -78.3485 -154.8843 -1.1341 -36.6673 -0.2116 0.1321 0.0117 -458.9605 -435.8223 -133.4935 -0.0277 0.3607 10.8043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.494651 0.000000 4.851578 4.161930 0.000000 2.410094 4.660258 2.519471 0.000000 2.413768 3.083795 3.570987 2.237128 0.000000 5.931662 2.369521 2.428558 4.152394 3.788831 0.000000 7.151781 4.716845 2.373191 4.882516 5.495115 2.347326 0.000000 3.529104 3.662025 1.388377 1.391132 2.243841 2.778227 3.622709 0.000000 3.551336 2.405741 2.419600 2.257761 1.410211 2.414622 4.113839 1.387729 0.000000 5.883617 3.574701 1.422519 3.733660 4.120929 1.326127 1.380995 2.383468 2.733558 0.000000 1.256356 4.430123 3.681987 1.445075 1.402689 4.681063 5.933403 2.319737 2.323961 4.642811 0.000000 4.945328 1.268726 2.893213 3.652747 2.609139 1.428117 3.678430 2.496021 1.458736 2.416283 3.752185 0.000000 8.353161 4.973409 3.744890 6.193590 6.459496 2.797508 1.470517 4.858730 5.049403 2.475986 7.106447 4.222241 0.000000 5.239305 5.181906 1.020273 2.829274 4.355907 3.344759 2.591409 2.113113 3.350178 2.146778 4.188531 3.913239 4.060055 0.000000 2.714150 5.656875 2.941255 1.017811 3.206176 4.941377 5.284665 2.182502 3.251169 4.308827 2.153918 4.603243 6.685133 2.893365 0.000000 2.789206 2.995551 4.498930 3.224691 1.018152 4.306638 6.250942 3.222765 2.156337 4.870770 2.146365 2.952104 7.076606 5.333562 4.159048 0.000000 7.386992 5.618894 2.545199 5.014249 6.004498 3.267007 1.018448 3.922927 4.692023 2.090307 6.227186 4.502214 2.157551 2.341836 5.222666 6.847855 0.000000 9.234758 6.075801 4.473320 6.984013 7.455379 3.875380 2.101647 5.708469 6.047965 3.371275 8.004439 5.303388 1.102401 4.572507 7.364569 8.118086 2.323837 0.000000 8.478288 4.719422 4.114869 6.436037 6.474180 2.790671 2.128457 5.082153 5.092300 2.793774 7.231089 4.123475 1.103656 4.549968 7.003738 7.005997 2.887040 1.803417 0.000000 8.474497 4.713005 4.112865 6.433149 6.469421 2.785292 2.127996 5.078934 5.087605 2.790859 7.227240 4.117767 1.103592 4.549513 7.001591 7.000698 2.889481 1.803388 1.778137 0.000000 1.7959734 0.5022180 0.3934432 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3953 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.917244475485 -654.765829430102 1.151415045383 -655.709589952326 -0.943760522224 -656.178885335421 -0.469295383095 -656.194352217223 -0.015466881802 -656.252638015844 -0.058285798621 -656.255881360712 -0.003243344868 -656.256217236678 -0.000335875966 -656.256276280828 -0.000059044150 -656.256284922294 -0.000008641467 -656.256304624573 -0.000019702279 -656.256304489949 0.000000134625 -656.256304909185 -0.000000419237 -656.256304935744 -0.000000026559 -656.256304954116 -0.000000018372 -656.256304955692 -0.000000001576 -656.256304955763 -0.000000000071 -656.256304955794 -0.000000000030 -656.256304955781 0.000000000012 -656.256304956 19 6.543783973750e+02 -3.109325700149e+03 1.011262868245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79677180e+00 3.42862277e+00 3.82803101e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.049272333 0.010651107 0.000059097 0.005577740 -0.063748048 0.000008204 0.003286229 0.031148680 -0.000143748 -0.000954692 0.014851506 -0.000029975 0.021702325 0.020044706 -0.000006238 -0.017623361 0.001468893 0.000020723 0.005652077 0.012984185 -0.000111126 0.002342270 0.008605538 -0.000085281 -0.042612455 -0.050485893 -0.000100895 -0.008847661 0.002975095 -0.000073852 -0.024011650 -0.020669405 0.000033502 0.017104970 0.040416262 0.000191909 -0.016409748 -0.008971170 0.000031817 -0.006080213 0.006739464 0.000042216 0.011303063 0.002669677 0.000018774 0.003688104 -0.003110648 0.000008764 0.001797836 0.002480986 -0.000017782 -0.003480748 0.005213862 -0.000062988 -0.000847947 -0.006613838 0.003434907 -0.000858473 -0.006650959 -0.003218031 0.063748048 0.017047270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.273210505546 -656.273300262668 -0.000089757123 -656.273298784868 0.000001477801 -656.273301041627 -0.000002256759 -656.273301349990 -0.000000308363 -656.273301392727 -0.000000042737 -656.273301397103 -0.000000004376 -656.273301397214 -0.000000000111 -656.273301397257 -0.000000000043 -656.273301397251 0.000000000006 -656.273301397 10 6.534402370717e+02 -3.083628609747e+03 9.990290635578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V V V V V V -18.744785 -18.722095 -14.090410 -14.074261 -14.055391 -14.052299 -13.991924 -10.042367 -10.039509 -10.016658 -9.997546 -9.955111 -9.940968 -0.991237 -0.959729 -0.924625 -0.920560 -0.874526 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1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85920 0.97560 0.84381 1.01721 1.27498 1.08912 0.21952 0.42503 0.39871 1.13254 0.85916 0.97441 0.86476 1.31548 1.03348 1.01959 0.44701 0.22230 0.38034 1.15905 0.83126 0.81993 0.71785 0.95952 0.98102 1.20324 0.10664 0.17119 0.47320 1.15912 0.83114 0.82294 0.73953 0.94968 0.99410 1.18094 0.09116 0.20797 0.47678 1.15910 0.83117 0.82274 0.74037 0.96179 0.99826 1.17076 0.09170 0.17254 0.45962 1.15965 0.83045 0.87738 0.71543 1.07778 0.95261 0.93174 0.22047 -0.05589 0.32932 1.15907 0.83130 0.81596 0.70409 0.94269 0.96661 1.21833 0.11489 0.13588 0.49333 1.17420 0.81429 0.75889 0.18947 0.80846 0.92147 0.87945 -0.11780 0.05639 0.19646 1.17419 0.81420 0.75153 0.34464 0.83069 0.90358 0.90428 -0.03938 -0.00973 0.23032 1.17440 0.81446 0.78058 0.16989 0.82929 0.88543 0.82322 0.02746 0.09748 0.17873 1.17444 0.81436 0.78182 0.14088 0.86767 0.81834 0.81531 0.06450 0.23608 0.16511 1.17447 0.81410 0.78585 0.22904 0.86606 0.87699 0.77028 0.22936 0.06178 0.18693 1.17427 0.81441 0.73715 0.68419 0.79826 0.90658 0.97549 0.10577 0.14760 0.23899 0.49166 0.20081 0.48537 0.18301 0.48028 0.16698 0.49785 0.20649 0.51250 0.28418 0.50783 0.23143 0.50778 0.23108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N C C C C C C H H H H H H H -0.235691 -0.249074 -0.422897 -0.453375 -0.408041 -0.038936 -0.382157 0.318723 0.095696 0.219069 0.121499 0.005135 -0.582715 0.307531 0.331621 0.352742 0.295662 0.203316 0.260748 0.261143 0.00000 -1.82086051e+00 3.41902899e+00 -3.69484042e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6282 8.6903 -0.0094 9.8459 -81.5278 -70.2742 -76.4381 -14.6979 0.0265 0.0365 -5.4478 5.8059 -0.3581 -14.6979 0.0265 0.0365 -148.5971 76.0043 -0.4444 18.9004 4.0223 0.1001 8.1663 -5.8429 -0.3518 -0.0897 -2801.8315 -720.7772 -79.5986 -157.3118 2.4003 -46.9999 0.9367 1.9598 0.6617 -465.7506 -450.7301 -138.6741 0.3589 0.6847 10.2645 0 -656.2733014 8.082E-9 1.598E-4 -4.0503056,4.3165095,-0.2662039,-10.9275403,0.019736,0.0271576 C01 [X(C6H7N5O2)] -1.8208605 3.419029 -0.0036948 @ -0.000334469 -0.000025597 0.000006058 -0.000012003 0.000347529 0.000005097 0.000074796 0.000010582 0.000013626 -0.000010573 0.000001531 0.000004958 -0.000148158 -0.000061010 0.000003385 -0.000144089 0.000245502 0.000005029 -0.000171832 -0.000065367 0.000007056 -0.000084563 0.000046333 -0.000000859 -0.000010207 0.000202622 0.000009722 -0.000026903 -0.000138138 -0.000012272 0.000704695 0.000026351 -0.000015230 0.000188796 -0.000668080 -0.000017985 0.000271048 0.000045645 -0.000001489 -0.000032005 0.000040827 -0.000011014 -0.000030533 0.000020053 0.000001705 -0.000052713 -0.000049665 -0.000000293 0.000020256 -0.000001259 -0.000000048 -0.000098719 0.000002267 -0.000000377 -0.000052947 0.000010081 0.000028519 -0.000049878 0.000009792 -0.000025588 174.09649999999993 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000127091 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.09649999999993 0 1 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6610.inp" -scrdir="/scratch/" chk=000127091-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000709 0.000161 0.006855 0.001690 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.144286e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.8860247729 144 340 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.494651 0.000000 4.851578 4.161931 0.000000 2.410093 4.660258 2.519471 0.000000 2.413768 3.083795 3.570987 2.237127 0.000000 5.931661 2.369521 2.428558 4.152394 3.788831 0.000000 7.151781 4.716845 2.373191 4.882516 5.495114 2.347326 0.000000 3.529103 3.662026 1.388377 1.391132 2.243841 2.778227 3.622709 0.000000 3.551336 2.405741 2.419600 2.257760 1.410211 2.414622 4.113838 1.387729 0.000000 5.883616 3.574702 1.422519 3.733659 4.120929 1.326127 1.380995 2.383468 2.733557 0.000000 1.256356 4.430123 3.681987 1.445075 1.402689 4.681063 5.933402 2.319737 2.323961 4.642811 0.000000 4.945328 1.268726 2.893214 3.652747 2.609139 1.428116 3.678430 2.496021 1.458737 2.416283 3.752185 0.000000 8.353160 4.973409 3.744890 6.193589 6.459496 2.797508 1.470517 4.858729 5.049403 2.475986 7.106446 4.222241 0.000000 5.239304 5.181906 1.020272 2.829274 4.355906 3.344758 2.591409 2.113113 3.350176 2.146778 4.188531 3.913238 4.060055 0.000000 2.714150 5.656875 2.941255 1.017812 3.206177 4.941378 5.284666 2.182503 3.251169 4.308827 2.153918 4.603243 6.685133 2.893365 0.000000 2.789206 2.995552 4.498931 3.224691 1.018153 4.306638 6.250942 3.222766 2.156338 4.870770 2.146365 2.952105 7.076606 5.333562 4.159049 0.000000 7.386992 5.618894 2.545199 5.014250 6.004498 3.267008 1.018448 3.922928 4.692023 2.090307 6.227186 4.502214 2.157551 2.341837 5.222667 6.847856 0.000000 9.234758 6.075802 4.473321 6.984013 7.455379 3.875381 2.101648 5.708469 6.047966 3.371276 8.004440 5.303389 1.102402 4.572507 7.364570 8.118087 2.323837 0.000000 8.478287 4.719421 4.114868 6.436037 6.474180 2.790671 2.128457 5.082152 5.092299 2.793774 7.231088 4.123474 1.103656 4.549968 7.003738 7.005997 2.887039 1.803418 0.000000 8.474497 4.713005 4.112864 6.433148 6.469421 2.785292 2.127995 5.078933 5.087604 2.790859 7.227240 4.117767 1.103593 4.549512 7.001590 7.000698 2.889481 1.803389 1.778137 0.000000 C6H7N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09649999999993 AuxInfo=1/0/N:13,9,8,12,10,11,7,5,3,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,11.2,12.1,13.1/rA:20O1O1NNNN2NC3C3C3C3C3CHHHHHHH/rB:;;;;;;s3s4;s5s8;s3s6s7;s1s4s5;s2s6s9;s7;s3;s4;s5;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.7959732 0.5022180 0.3934432 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= 4278 NPrTT= 22449 LenC2= 3953 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -655.930624312844 -654.583021300910 1.347603011934 -655.607554361528 -1.024533060619 -656.201454623555 -0.593900262026 -656.195765568011 0.005689055544 -656.206357523340 -0.010591955329 -656.272671875135 -0.066314351795 -656.273091816493 -0.000419941358 -656.273208608144 -0.000116791650 -656.273267623112 -0.000059014969 -656.273273536259 -0.000005913147 -656.273298907381 -0.000025371122 -656.273299023487 -0.000000116107 -656.273299047623 -0.000000024135 -656.273299107648 -0.000000060026 -656.273299113315 -0.000000005666 -656.273299113699 -0.000000000384 -656.273299113740 -0.000000000041 -656.273299113751 -0.000000000011 -656.273299113748 0.000000000003 -656.273299114 20 6.534402516543e+02 -3.083628693203e+03 9.990291176620e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 3.70D+02 1.21D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.75D+02 2.28D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.14D+00 1.19D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.20D-03 3.72D-03. 49 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 3.87D-07 7.12D-05. 13 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 5.12D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 5.12D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.942 -0.643 117.617 0.010 -0.001 47.444 278.805 3.134 305.037 0.014 -0.004 70.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.600S Thu Jul 6 23:51:43 2017 -18.74478 -18.72209 -14.09041 -14.07426 -14.05539 -14.05230 -13.99192 -10.04237 -10.03951 -10.01666 -9.99755 -9.95511 -9.94097 -0.99124 -0.95973 -0.92462 -0.92056 -0.87453 -0.84555 -0.82269 -0.71985 -0.66405 -0.62452 -0.61245 -0.59932 -0.57396 -0.52996 -0.51443 -0.47709 -0.46402 -0.44964 -0.44117 -0.43246 -0.41676 -0.38093 -0.37053 -0.36805 -0.34731 -0.34057 -0.31872 -0.28407 -0.25809 -0.23686 -0.22388 -0.21619 -0.19276 -0.18182 -0.05542 -0.03424 -0.00500 -0.00153 0.02586 0.04439 0.06801 0.07972 0.08942 0.09441 0.11462 0.12976 0.15005 0.16086 0.16561 0.16976 0.17380 0.19407 0.21288 0.21486 0.23876 0.24084 0.25090 0.26351 0.27457 0.28300 0.29075 0.29867 0.30608 0.31930 0.33222 0.33981 0.36137 0.36399 0.37888 0.40680 0.41353 0.42539 0.42972 0.48004 0.49271 0.50021 0.52049 0.52243 0.53412 0.54133 0.56020 0.56706 0.57129 0.59894 0.67266 0.67941 0.70406 0.74100 0.74750 0.75906 0.77223 0.77392 0.80231 0.80999 0.81190 0.82076 0.84276 0.85756 0.87747 0.89555 0.92763 0.94133 0.98122 1.02526 1.04558 1.05332 1.06331 1.09802 1.10330 1.16552 1.19477 1.32865 1.36214 1.41746 1.42791 1.50348 1.63622 1.73158 22.29183 22.38419 22.44029 22.53168 22.54293 22.65438 31.41584 31.44272 31.47288 31.51401 31.53381 41.53369 41.58445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N C C C C C C H H H H H H H -0.235699 -0.249072 -0.422892 -0.453385 -0.408038 -0.038929 -0.382174 0.318733 0.095684 0.219084 0.121513 0.005129 -0.582713 0.307530 0.331622 0.352738 0.295664 0.203316 0.260747 0.261142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N C C C C C C -0.235699 -0.249072 -0.115361 -0.121762 -0.055301 -0.038929 -0.086509 0.318733 0.095684 0.219084 0.121513 0.005129 0.142491 0.00000 1.87033772e+00 -3.39220327e+00 9.16574951e-04 1.62941600e+02 -6.43233752e-01 1.17617409e+02 1.02858595e-02 -9.98486668e-04 4.74444193e+01 -100.5315 -2.4822 -0.8511 -0.0006 0.0004 0.0008 6.3991 66.6390 120.0710 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 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