Gaussian 09 GINC-KIMIK2025 CBGUSER 000170262 EM64L-G09RevD.01 6-Sep-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 142.09109999999998 0 1 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32200.inp" -scrdir="/scratch/" chk=000170262.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 000170262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 0 0 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 (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 1 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 6 7 16 5 6 12 13 7 8 14 15 9 10 17 11 18 11 1.2216 1.2215 1.4448 1.3642 1.0117 1.5064 1.5405 1.0948 1.096 1.4475 1.3348 1.095 1.0944 1.3363 1.4775 1.0824 1.4791 1.083 1.5105 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 6 6 7 5 5 5 6 6 12 4 4 7 3 3 3 4 4 14 3 3 5 5 5 10 7 7 11 1 1 8 2 2 9 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 16 16 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 5 9 9 10 17 17 11 18 18 8 11 11 9 10 10 114.2983 123.6523 121.7526 104.826 112.0478 110.4075 110.8451 110.0635 108.6211 108.1987 127.4732 124.328 103.7923 110.4007 111.3001 110.9692 111.4887 108.8421 108.2641 129.1322 122.6018 117.6881 123.0279 119.2822 118.4017 122.8002 118.7962 122.6698 118.8894 118.4407 122.6287 118.8548 118.5161 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 D47 D48 D49 7 7 7 16 16 16 6 6 16 16 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 3 3 5 5 5 5 17 17 7 7 18 18 1 1 8 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 14 15 4 14 15 5 9 5 9 7 8 7 8 7 8 3 14 15 3 14 15 3 14 15 3 9 3 9 10 17 10 17 11 18 11 18 1 11 1 11 2 10 2 10 2 9 2 9 7.2506 -111.7257 127.2876 -178.9215 62.1022 -58.8845 -3.6217 175.8632 -177.5801 1.9047 5.9912 -173.931 126.2789 -53.6434 -112.5062 67.5715 -7.6641 110.9214 -127.573 -128.748 -10.1625 111.3431 111.0658 -130.3487 -8.8431 -1.8237 178.6506 178.1016 -1.4241 -179.3472 0.1669 0.7422 -179.7436 -178.9325 0.5538 0.4868 179.9732 -179.4508 0.6854 1.0162 -178.8476 -179.3086 0.9098 1.1841 -178.5975 -1.1648 178.6252 178.7043 -1.5057 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 108 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= 3240 NPrTT= 16905 LenC2= 3095 LenP2D= 11415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.45D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00779 0.01131 0.01399 0.01498 0.01652 0.02029 0.02047 0.02161 0.02416 0.04009 0.04142 0.04308 0.05545 0.05979 0.08313 0.08380 0.08599 0.10656 0.13665 0.15713 0.15994 0.21309 0.22484 0.22873 0.23655 0.24443 0.24934 0.25143 0.26648 0.28648 0.30809 0.31914 0.33864 0.34140 0.34255 0.34285 0.34424 0.35643 0.35688 0.36270 0.39564 0.45780 0.49639 0.55589 0.57810 0.79485 0.93947 RFO step: Lambda=-6.60540235D-07. 1 2 3 0.00142052 0.00000285 0.00000000 0.00000339 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D47 D48 D49 2.38877 2.40574 2.79498 2.60996 1.92574 2.87432 2.95008 2.08486 2.08848 2.79848 2.57942 2.09260 2.08835 2.61967 2.80466 2.07075 2.74829 2.06892 2.96647 1.99730 2.13510 2.14627 1.82962 1.95401 1.92466 1.95230 1.93574 1.86875 1.89854 2.26922 2.11532 1.80917 1.93252 1.93567 1.94496 1.95788 1.88402 1.87715 2.25586 2.15018 2.09482 2.14490 2.04343 2.08887 2.13999 2.05429 2.11318 2.10594 2.06407 2.15249 2.07769 2.05298 0.14070 -1.94689 2.24514 -3.10013 1.09547 -0.99569 -0.07276 3.06925 -3.11440 0.02761 0.11250 -3.04481 2.23249 -0.92482 -1.97198 1.15390 -0.14566 1.93340 -2.23501 -2.26678 -0.18771 1.92707 1.93137 -2.27275 -0.15797 -0.03105 3.11015 3.12461 -0.01738 -3.11203 0.02091 0.01217 -3.13807 -3.13408 -0.00030 0.00800 -3.14141 -3.14076 0.00047 0.00899 -3.13296 3.13929 0.00474 0.00513 -3.12942 -0.00271 3.13215 3.13924 -0.00908 -0.00010 -0.00020 0.00006 0.00011 0.00001 0.00010 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 0.00009 0.00017 -0.00001 0.00012 0.00001 -0.00018 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00009 0.00008 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00005 -0.00008 0.00004 0.00002 0.00002 0.00002 0.00001 0.00007 0.00008 -0.00005 -0.00005 0.00020 0.00017 0.00007 0.00003 -0.00001 0.00007 -0.00015 0.00002 0.00001 -0.00003 0.00009 0.00004 0.00009 0.00007 -0.00022 0.00006 -0.00032 0.00003 0.00062 0.00016 -0.00011 -0.00005 0.00008 -0.00002 0.00012 -0.00010 -0.00009 0.00001 0.00005 0.00007 -0.00012 -0.00007 0.00017 0.00016 -0.00007 -0.00010 -0.00007 -0.00013 0.00010 0.00003 0.00019 -0.00006 -0.00013 0.00012 0.00025 -0.00037 0.00011 0.00003 -0.00014 0.00020 -0.00014 -0.00007 -0.00045 -0.00041 -0.00054 -0.00048 -0.00044 -0.00057 0.00022 0.00048 0.00025 0.00051 -0.00039 -0.00046 -0.00047 -0.00054 -0.00039 -0.00046 0.00050 0.00063 0.00040 0.00052 0.00065 0.00043 0.00064 0.00077 0.00055 0.00013 -0.00011 0.00019 -0.00005 -0.00034 -0.00002 -0.00042 -0.00010 -0.00017 0.00003 0.00013 0.00032 -0.00043 0.00076 -0.00074 0.00046 0.00087 0.00023 0.00068 0.00004 -0.00009 0.00052 -0.00128 -0.00066 -0.00042 -0.00024 0.00010 -0.00013 -0.00002 -0.00012 0.00005 -0.00005 0.00000 0.00003 -0.00025 -0.00008 -0.00023 -0.00008 0.00065 -0.00017 0.00059 -0.00009 -0.00211 -0.00032 0.00015 0.00017 -0.00015 0.00033 -0.00031 0.00018 -0.00001 -0.00004 -0.00015 0.00011 0.00003 -0.00005 -0.00030 -0.00021 0.00000 0.00027 0.00027 0.00018 -0.00020 0.00003 -0.00040 0.00026 0.00013 -0.00028 -0.00091 0.00118 -0.00049 0.00004 0.00046 -0.00050 0.00035 0.00016 0.00259 0.00277 0.00277 0.00270 0.00288 0.00287 -0.00117 -0.00153 -0.00128 -0.00163 0.00233 0.00184 0.00264 0.00215 0.00260 0.00211 -0.00286 -0.00325 -0.00271 -0.00327 -0.00365 -0.00312 -0.00333 -0.00371 -0.00318 -0.00084 -0.00051 -0.00040 -0.00007 0.00014 -0.00029 -0.00040 -0.00083 0.00076 0.00013 0.00036 -0.00028 -0.00606 0.00056 -0.00565 0.00097 0.00161 -0.00017 0.00223 0.00045 0.00461 0.00631 -0.00197 -0.00027 -0.00022 -0.00006 0.00017 -0.00011 -0.00003 -0.00005 -0.00010 -0.00003 0.00001 0.00000 -0.00016 -0.00005 -0.00014 -0.00001 0.00043 -0.00011 0.00026 -0.00006 -0.00148 -0.00016 0.00004 0.00013 -0.00007 0.00032 -0.00019 0.00008 -0.00011 -0.00003 -0.00010 0.00018 -0.00009 -0.00013 -0.00013 -0.00005 -0.00007 0.00016 0.00020 0.00004 -0.00010 0.00005 -0.00021 0.00020 0.00000 -0.00016 -0.00065 0.00081 -0.00039 0.00005 0.00031 -0.00029 0.00022 0.00009 0.00214 0.00236 0.00223 0.00221 0.00243 0.00230 -0.00096 -0.00106 -0.00103 -0.00112 0.00195 0.00139 0.00217 0.00161 0.00221 0.00165 -0.00236 -0.00262 -0.00231 -0.00274 -0.00300 -0.00269 -0.00269 -0.00295 -0.00263 -0.00070 -0.00061 -0.00020 -0.00012 -0.00020 -0.00031 -0.00082 -0.00093 0.00060 0.00016 0.00049 0.00005 -0.00649 0.00132 -0.00639 0.00142 0.00248 0.00006 0.00291 0.00049 0.00452 0.00684 -0.00325 -0.00094 2.38854 2.40568 2.79515 2.60986 1.92571 2.87427 2.94997 2.08483 2.08849 2.79848 2.57926 2.09256 2.08821 2.61966 2.80509 2.07064 2.74855 2.06886 2.96499 1.99714 2.13514 2.14640 1.82955 1.95433 1.92447 1.95237 1.93564 1.86873 1.89844 2.26940 2.11524 1.80905 1.93239 1.93562 1.94488 1.95804 1.88422 1.87720 2.25576 2.15023 2.09461 2.14511 2.04344 2.08871 2.13934 2.05511 2.11279 2.10599 2.06438 2.15220 2.07791 2.05307 0.14284 -1.94453 2.24737 -3.09792 1.09790 -0.99338 -0.07372 3.06820 -3.11543 0.02649 0.11445 -3.04342 2.23466 -0.92321 -1.96977 1.15555 -0.14803 1.93078 -2.23731 -2.26952 -0.19071 1.92438 1.92868 -2.27569 -0.16060 -0.03176 3.10953 3.12440 -0.01749 -3.11223 0.02060 0.01135 -3.13901 -3.13348 -0.00014 0.00848 -3.14137 3.13594 0.00179 0.00261 -3.13154 -3.14141 0.00480 0.00804 -3.12893 0.00181 3.13899 3.13599 -0.01002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000048 0.005807 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953221e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 6 7 16 5 6 12 13 7 8 14 15 9 10 17 11 18 11 1.2641 1.2731 1.479 1.3811 1.0191 1.521 1.5611 1.1033 1.1052 1.4809 1.365 1.1074 1.1051 1.3863 1.4842 1.0958 1.4543 1.0948 1.5698 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 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 6 6 7 5 5 5 6 6 12 4 4 7 3 3 3 4 4 14 3 3 5 5 5 10 7 7 11 1 1 8 2 2 9 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 16 16 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 5 9 9 10 17 17 11 18 18 8 11 11 9 10 10 114.437 122.3322 122.9719 104.8294 111.9565 110.2749 111.8583 110.91 107.0717 108.7784 130.0165 121.1992 103.6581 110.7251 110.906 111.4379 112.1783 107.9463 107.5529 129.2511 123.1961 120.0242 122.894 117.08 119.6837 122.6124 117.7024 121.0761 120.6613 118.2626 123.3287 119.0431 117.6271 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 7 7 7 16 16 16 6 6 16 16 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 3 3 5 5 5 5 17 17 7 7 18 18 1 1 8 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 14 15 4 14 15 5 9 5 9 7 8 7 8 7 8 3 14 15 3 14 15 3 14 15 3 9 3 9 10 17 10 17 11 18 11 18 1 11 1 11 2 10 2 10 2 9 2 8.0615 -111.5486 128.6371 -177.6242 62.7656 -57.0487 -4.1689 175.8552 -178.4422 1.582 6.4458 -174.4545 127.9122 -52.9882 -112.9861 66.1135 -8.3459 110.7758 -128.0565 -129.8767 -10.755 110.4127 110.6595 -130.2188 -9.0511 -1.7793 178.1983 179.0268 -0.9955 -178.3062 1.1982 0.6972 -179.7984 -179.5694 -0.0171 0.4581 -179.9896 180.0479 0.0272 0.5153 -179.5054 -180.132 0.2714 0.2939 -179.3027 -0.1554 179.4591 179.8652 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.690271 0.000000 5.398202 4.792196 0.000000 4.906538 5.523796 2.349836 0.000000 3.533723 4.041553 2.279055 1.506401 0.000000 5.927751 5.893373 1.444764 1.540510 2.414547 0.000000 4.060508 3.542580 1.364207 2.393024 1.447514 2.360181 0.000000 2.371450 3.670465 3.557161 2.549073 1.334845 3.719738 2.460969 0.000000 3.672938 2.372382 2.438824 3.673606 2.442433 3.658249 1.336320 2.920503 0.000000 1.221568 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0.00962 -0.03667 -0.08031 0.01940 -0.14029 -0.00262 -0.00004 -0.05158 -0.00169 0.06647 0.00052 0.00631 0.02254 -0.03048 -0.04723 -0.12353 0.20163 0.00247 0.52563 -0.70631 -0.33634 0.18297 0.19689 -0.23456 0.09514 -0.69544 -0.31873 -0.02519 0.03495 0.19319 -0.50740 -0.02194 -0.57904 -2.02619 -0.67821 -0.16348 0.23694 0.67549 1.04414 0.21274 1.25038 0.30206 0.98790 -0.28775 0.22206 0.16202 1.44861 0.10508 0.57984 -0.50682 0.35363 0.25831 1.94146 0.42414 0.92060 2.01053 -0.25315 0.99464 1.84340 -0.06500 0.62650 1.16869 0.39116 0.74649 -0.63718 0.39297 0.41405 0.41505 0.26016 0.28194 -1.99848 0.80185 0.34300 0.66043 -0.07233 -0.93683 1.37129 0.46351 2.31451 2.85193 -2.83515 -0.47652 -0.43105 -0.15258 -0.12128 -0.00366 0.00757 -0.23901 -0.02581 -0.03092 -0.01408 0.11713 -0.06360 -0.04587 -0.01703 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85913 0.98138 0.84258 1.16021 1.30324 0.91732 0.24407 0.37436 0.32295 1.13248 0.85917 0.97781 0.84133 1.15348 1.29119 0.94544 0.24705 0.37906 0.33430 1.15906 0.83121 0.82025 0.71195 0.96066 0.98636 1.19209 0.10612 0.16648 0.46719 1.17419 0.81419 0.72540 0.64337 0.85995 0.90407 0.94725 0.07877 0.13993 0.25163 1.17440 0.81381 0.76714 0.36448 0.93836 0.91513 0.74573 -0.08952 -0.18286 0.21725 1.17427 0.81426 0.73523 0.61452 0.88984 0.80327 0.96732 0.10455 0.06913 0.23129 1.17436 0.81382 0.77657 0.25178 0.89000 0.93271 0.78707 -0.06763 -0.10957 0.19158 1.17432 0.81396 0.74903 0.57639 0.91792 0.95487 0.77613 0.07803 0.22028 0.21901 1.17421 0.81410 0.73649 0.53170 0.89595 0.93478 0.85219 0.09650 0.19284 0.26552 1.17452 0.81376 0.79619 0.34281 0.89004 0.93299 0.69452 0.06998 0.09150 0.16427 1.17450 0.81385 0.79072 0.33444 0.89304 0.91452 0.71917 0.06816 0.07971 0.17448 0.51266 0.22881 0.51219 0.22375 0.51964 0.23888 0.51947 0.24100 0.49603 0.18706 0.51528 0.20956 0.51413 0.22674 10.0191 -0.1643 0.0789 10.0208 -70.8883 -58.8621 -62.6136 2.5600 0.4326 0.4831 -6.7669 5.2592 1.5077 2.5600 0.4326 0.4831 81.3202 8.6092 -0.0952 23.4309 4.1022 0.0460 -6.9509 -2.3199 0.3939 0.2503 -1589.6801 -505.7871 -75.4094 27.8002 0.1153 29.9218 -0.0095 -0.5551 0.0578 -363.1309 -247.7234 -108.7654 2.3674 1.4828 -2.6631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.832571 0.000000 5.492985 4.888408 0.000000 5.003311 5.681194 2.390614 0.000000 3.616381 4.189095 2.309598 1.521026 0.000000 6.038227 6.033227 1.479038 1.561113 2.442552 0.000000 4.138825 3.634736 1.381134 2.440644 1.480892 2.405248 0.000000 2.395297 3.770006 3.599323 2.616607 1.364971 3.786946 2.479998 0.000000 3.740310 2.402146 2.500422 3.769494 2.522449 3.753215 1.386269 2.947037 0.000000 1.264082 2.454645 4.230879 3.939774 2.468444 4.839665 2.874822 1.484165 2.587785 0.000000 2.466985 1.273065 3.784875 4.408563 2.917386 4.823241 2.456341 2.621714 1.454332 1.569788 0.000000 5.294962 6.281554 3.223140 1.103259 2.187598 2.221876 3.253483 2.958880 4.520828 4.360571 5.023476 0.000000 5.321055 6.193676 3.080660 1.105176 2.167938 2.211337 3.137441 3.004605 4.397025 4.354991 4.942798 1.776088 0.000000 6.634715 6.622139 2.138456 2.219680 3.137876 1.107358 3.094367 4.410007 4.364166 5.462212 5.440613 2.384399 3.012214 0.000000 6.837881 6.795323 2.138996 2.227291 3.266451 1.105106 3.200720 4.579137 4.492722 5.649875 5.608483 2.921323 2.378273 1.789312 0.000000 6.230004 5.193776 1.019059 3.373087 3.288371 2.199601 2.116120 4.522717 2.821457 4.970101 4.247014 4.162758 4.010365 2.614309 2.586276 0.000000 2.637685 4.651639 4.474623 2.948371 2.165301 4.366985 3.495690 1.095795 4.042535 2.210032 3.604772 3.002343 3.128033 4.926565 5.092543 5.448928 0.000000 4.639015 2.664444 2.854004 4.618021 3.527015 4.284553 2.180906 4.041822 1.094827 3.579492 2.189549 5.398567 5.249304 4.820642 4.925194 2.774439 5.137348 0.000000 2.4139820 0.8195757 0.6169269 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= 122 122 122 122 122 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 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= 3240 NPrTT= 16905 LenC2= 3082 LenP2D= 11321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -513.323309223242 -513.306143756699 0.017165466543 -513.234347352872 0.071796403827 -512.165030915810 1.069316437062 -512.165173591252 -0.000142675443 -512.485560859814 -0.320387268561 -512.685262988261 -0.199702128447 -510.624749179574 2.060513808687 -513.417515128288 -2.792765948715 -513.454893071097 -0.037377942809 -513.520889461585 -0.065996390487 -513.552884439565 -0.031994977980 -513.557932276783 -0.005047837218 -513.558200734580 -0.000268457797 -513.558248656387 -0.000047921807 -513.558259071140 -0.000010414753 -513.558261529289 -0.000002458150 -513.558262167665 -0.000000638376 -513.558262253671 -0.000000086005 -513.558262257535 -0.000000003864 -513.558262258289 -0.000000000754 -513.558262258314 -0.000000000025 -513.558262258314 0.000000000000 -513.558262258 23 5.120987792136e+02 -2.349379928086e+03 7.488252635809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31087688. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.94183383e+00 -6.46363727e-02 3.10328756e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.054041180 -0.035779102 0.001529355 -0.062616050 0.035980483 -0.000207091 0.000916838 0.013349897 -0.002261427 0.004010980 -0.003040178 -0.000155683 0.027880416 -0.011318647 0.000310511 0.010843794 -0.004316987 0.000869210 0.018711766 -0.006970141 0.000505957 -0.021936376 -0.003768645 -0.000098180 -0.045411230 0.012684507 0.000147371 0.043428679 0.001019587 -0.001079444 0.065170388 0.007477556 -0.000539030 0.000402227 -0.005663277 0.001801528 0.000684578 -0.005011040 -0.003625023 0.006547158 -0.000466203 0.006085320 0.006775084 0.000877624 -0.003587177 0.003468567 0.005392084 0.000016848 -0.001732747 -0.008358625 0.000276369 -0.003102891 0.007911106 0.000010584 0.065170388 0.019426793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -513.573426062335 -513.573473357386 -0.000047295051 -513.573473078946 0.000000278440 -513.573473548211 -0.000000469265 -513.573474017615 -0.000000469405 -513.573474184190 -0.000000166574 -513.573474187578 -0.000000003388 -513.573474187695 -0.000000000117 -513.573474187738 -0.000000000043 -513.573474187747 -0.000000000009 -513.573474188 10 5.111701049676e+02 -2.325165160447e+03 7.373011543959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085867. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -18.761254 -18.738293 -14.061687 -9.989373 -9.984481 -9.976834 -9.974678 -9.960904 -9.946645 -9.929685 -9.907096 -0.955494 -0.922064 -0.912620 -0.777418 -0.742940 -0.677344 -0.659490 -0.589834 -0.564383 -0.536739 -0.503092 -0.467823 -0.449476 -0.424756 -0.415283 -0.407654 -0.383736 -0.377806 -0.375537 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105.842194 5.111701049676D+02 PT518.799S Wed Sep 6 20:33:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C H H H H H H H -0.137734 -0.161311 -0.401372 -0.538727 0.336070 -0.403676 0.359319 -0.479931 -0.494291 0.029416 0.037423 0.258530 0.264065 0.241488 0.239532 0.316910 0.275158 0.259133 0.00000 -9.97683 -9.97468 -9.96090 -9.94664 -9.92968 -9.90710 -0.95549 -0.92206 -0.91262 -0.77742 -0.74294 -0.67734 -0.65949 -0.58983 -0.56438 -0.53674 -0.50309 -0.46782 -0.44948 -0.42476 -0.41528 -0.40765 -0.38374 -0.37781 -0.37554 -0.35476 -0.34668 -0.33767 -0.33326 -0.31056 -0.25138 -0.21767 -0.20065 -0.18164 -0.13840 -0.03716 -0.02263 0.02820 0.05570 0.06515 0.07543 0.08162 0.10711 0.12451 0.12841 0.13881 0.15604 0.17389 0.18106 0.19111 0.21160 0.22144 0.22543 0.22889 0.24658 0.27656 0.28327 0.29273 0.30139 0.31377 0.33093 0.33832 0.34197 0.35684 0.36701 0.37714 0.38077 0.41018 0.41258 0.42556 0.43676 0.45443 0.47403 0.47585 0.50124 0.51373 0.52638 0.54565 0.56397 0.58632 0.60622 0.68430 0.69989 0.72638 0.74251 0.77898 0.79911 0.80840 0.81812 0.82655 0.88229 0.91059 0.92105 0.96245 0.97650 0.99030 1.01041 1.03605 1.04690 1.09338 1.13616 1.15063 1.26914 1.33794 1.34604 1.45827 1.67908 1.71929 22.25691 22.50323 22.51226 22.54542 22.56844 22.61585 22.68675 22.72977 31.47408 41.54268 41.57031 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 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 -18.76125 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85907 0.98459 0.86354 1.14919 1.28046 0.91576 0.26930 0.37631 0.33422 1.13257 0.85910 0.98095 0.86615 1.12469 1.27510 0.94962 0.27029 0.39149 0.34960 1.15912 0.83120 0.81941 0.73476 0.94987 0.97840 1.18222 0.11508 0.18294 0.46941 1.17423 0.81421 0.72366 0.66199 0.84926 0.89666 0.94387 0.08110 0.14163 0.24469 1.17446 0.81388 0.76488 0.40761 0.92667 0.89636 0.74003 -0.08520 -0.17440 0.22214 1.17434 0.81428 0.73465 0.63305 0.87527 0.78945 0.96136 0.10543 0.07283 0.22320 1.17446 0.81390 0.77353 0.32504 0.87227 0.91527 0.76915 -0.07143 -0.12242 0.19785 1.17438 0.81398 0.75008 0.59201 0.90581 0.94715 0.76647 0.08760 0.20607 0.22646 1.17425 0.81415 0.73816 0.53238 0.88137 0.92855 0.84946 0.10700 0.16651 0.27476 1.17465 0.81381 0.79309 0.39782 0.87357 0.91125 0.67573 0.05949 0.07330 0.17210 1.17459 0.81391 0.78669 0.37277 0.88277 0.88829 0.71064 0.05066 0.05710 0.18609 0.50855 0.23322 0.50784 0.22931 0.51373 0.24494 0.51429 0.24660 0.49198 0.18927 0.50926 0.22351 0.50804 0.23833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C H H H H H H H -0.165026 -0.199558 -0.422416 -0.531313 0.313569 -0.383846 0.352388 -0.470002 -0.466594 0.055189 0.076485 0.258223 0.262851 0.241333 0.239114 0.318749 0.267229 0.253625 0.00000 4.22245557e+00 -8.80238635e-02 2.31636946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.7324 -0.2237 0.0589 10.7349 -71.1635 -59.1152 -63.2890 2.8463 0.3749 0.3131 -6.6409 5.4074 1.2336 2.8463 0.3749 0.3131 94.9324 7.9872 -0.2910 27.0745 3.0077 0.1174 -5.7308 -2.5549 0.1296 0.4017 -1647.2702 -531.3743 -76.7645 37.4220 -0.5421 35.5182 -1.5175 -1.0858 -0.4883 -381.0483 -258.4364 -113.8156 0.8726 0.6702 -1.0693 0 -513.5734742 7.715E-9 1.051E-4 -4.9373763,4.0202438,0.9171325,2.1161568,0.2787057,0.2327552 C01 [X(C8H7N1O2)] 4.2224556 -0.0880239 0.0231637 @ 0.000098033 0.000023009 -0.000148928 0.000203829 -0.000038961 -0.000016190 0.000076506 -0.000014149 0.000020125 0.000059927 -0.000072737 0.000069734 -0.000067680 0.000083106 -0.000030308 0.000042615 0.000035235 -0.000025661 -0.000050111 0.000010792 -0.000025845 0.000143372 -0.000165844 -0.000102312 0.000001163 0.000123869 -0.000012169 -0.000208910 0.000258320 0.000352976 -0.000316095 -0.000244560 -0.000055626 0.000019355 -0.000012694 -0.000013743 0.000004082 0.000027313 -0.000034089 -0.000001241 -0.000033612 0.000036808 0.000030023 -0.000003949 0.000013977 -0.000020888 0.000014882 -0.000045796 -0.000006682 0.000004342 0.000004495 -0.000007297 0.000005637 0.000012552 142.09109999999998 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000170262 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32610.inp" -scrdir="/scratch/" chk=000170262-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 000170262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 2 0 0 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 (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| 0.000356 0.000105 0.114840 0.040331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.749631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.1204373326 124 292 124 39 39 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 0 142.09109999999998 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.832571 0.000000 5.492984 4.888409 0.000000 5.003310 5.681194 2.390614 0.000000 3.616380 4.189096 2.309598 1.521026 0.000000 6.038226 6.033227 1.479037 1.561113 2.442552 0.000000 4.138824 3.634737 1.381133 2.440644 1.480893 2.405248 0.000000 2.395297 3.770006 3.599324 2.616608 1.364972 3.786947 2.479999 0.000000 3.740310 2.402146 2.500423 3.769495 2.522449 3.753215 1.386269 2.947038 0.000000 1.264081 2.454646 4.230879 3.939773 2.468444 4.839664 2.874822 1.484164 2.587785 0.000000 2.466985 1.273065 3.784875 4.408562 2.917386 4.823241 2.456340 2.621713 1.454331 1.569788 0.000000 5.294961 6.281555 3.223140 1.103259 2.187598 2.221876 3.253483 2.958881 4.520828 4.360570 5.023476 0.000000 5.321054 6.193677 3.080660 1.105177 2.167938 2.211338 3.137441 3.004606 4.397026 4.354991 4.942798 1.776088 0.000000 6.634715 6.622139 2.138456 2.219680 3.137876 1.107358 3.094368 4.410007 4.364168 5.462212 5.440613 2.384399 3.012215 0.000000 6.837881 6.795323 2.138996 2.227291 3.266451 1.105107 3.200721 4.579138 4.492723 5.649875 5.608483 2.921323 2.378273 1.789313 0.000000 6.230004 5.193777 1.019059 3.373086 3.288371 2.199600 2.116120 4.522718 2.821458 4.970101 4.247014 4.162757 4.010365 2.614309 2.586276 0.000000 2.637684 4.651639 4.474623 2.948371 2.165302 4.366985 3.495691 1.095795 4.042536 2.210032 3.604771 3.002343 3.128033 4.926565 5.092543 5.448928 0.000000 4.639015 2.664445 2.854005 4.618021 3.527015 4.284552 2.180906 4.041823 1.094827 3.579493 2.189550 5.398567 5.249305 4.820643 4.925194 2.774440 5.137348 0.000000 C8H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:4,6,8,9,5,7,10,11,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:18O1O1NCC3CC3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s7;s1s8;s2s9s10;s4;s4;s6;s6;s3;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 2.4139820 0.8195757 0.6169270 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16905 LenC2= 3082 LenP2D= 11321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -513.324045055150 -513.289878281843 0.034166773308 -513.283544642036 0.006333639807 -511.817783750760 1.465760891276 -511.817945701499 -0.000161950738 -512.089179381167 -0.271233679669 -512.307252329223 -0.218072948056 -509.400335768123 2.906916561100 -513.375161029380 -3.974825261256 -513.492042644818 -0.116881615438 -513.529985380535 -0.037942735718 -513.563461582521 -0.033476201986 -513.572083675122 -0.008622092601 -513.573304988356 -0.001221313234 -513.573446723168 -0.000141734812 -513.573469960926 -0.000023237758 -513.573475822240 -0.000005861314 -513.573477108621 -0.000001286382 -513.573477161311 -0.000000052690 -513.573477167905 -0.000000006594 -513.573477170736 -0.000000002831 -513.573477170823 -0.000000000087 -513.573477170832 -0.000000000008 -513.573477171 23 5.111700973360e+02 -2.325165165342e+03 7.373011535023e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31086071. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31079458. 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= 7750 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= 5.82D-15 1.75D-09 XBig12= 1.04D+03 2.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.82D-15 1.75D-09 XBig12= 3.92D+02 3.41D+00. 54 vectors produced by pass 2 Test12= 5.82D-15 1.75D-09 XBig12= 8.49D-01 9.98D-02. 54 vectors produced by pass 3 Test12= 5.82D-15 1.75D-09 XBig12= 4.74D-04 4.22D-03. 42 vectors produced by pass 4 Test12= 5.82D-15 1.75D-09 XBig12= 1.68D-07 6.17D-05. 7 vectors produced by pass 5 Test12= 5.82D-15 1.75D-09 XBig12= 1.65D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 5.82D-15 1.75D-09 XBig12= 2.48D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.853 0.698 96.934 0.174 0.194 47.063 478.786 0.570 194.854 2.200 1.446 72.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541.100S Wed Sep 6 20:36:15 2017 -18.76125 -18.73829 -14.06169 -9.98937 -9.98448 -9.97683 -9.97468 -9.96090 -9.94664 -9.92968 -9.90710 -0.95549 -0.92206 -0.91262 -0.77742 -0.74294 -0.67734 -0.65949 -0.58983 -0.56438 -0.53674 -0.50309 -0.46782 -0.44948 -0.42476 -0.41528 -0.40765 -0.38374 -0.37781 -0.37554 -0.35476 -0.34668 -0.33767 -0.33326 -0.31056 -0.25138 -0.21767 -0.20065 -0.18164 -0.13840 -0.03716 -0.02263 0.02820 0.05570 0.06515 0.07543 0.08162 0.10711 0.12451 0.12841 0.13881 0.15604 0.17389 0.18106 0.19111 0.21160 0.22144 0.22543 0.22889 0.24658 0.27656 0.28326 0.29273 0.30139 0.31377 0.33093 0.33832 0.34197 0.35684 0.36701 0.37714 0.38077 0.41018 0.41258 0.42556 0.43676 0.45443 0.47403 0.47585 0.50124 0.51372 0.52638 0.54565 0.56397 0.58632 0.60623 0.68430 0.69989 0.72638 0.74251 0.77898 0.79911 0.80840 0.81812 0.82655 0.88229 0.91058 0.92105 0.96245 0.97650 0.99030 1.01041 1.03606 1.04691 1.09338 1.13616 1.15062 1.26914 1.33794 1.34604 1.45827 1.67908 1.71929 22.25691 22.50323 22.51226 22.54542 22.56844 22.61585 22.68675 22.72977 31.47408 41.54268 41.57031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C H H H H H H H -0.165027 -0.199556 -0.422420 -0.531311 0.313583 -0.383843 0.352380 -0.470001 -0.466599 0.055191 0.076484 0.258222 0.262848 0.241333 0.239113 0.318748 0.267231 0.253624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.165027 -0.199556 -0.103672 -0.010242 0.313583 0.096603 0.352380 -0.202770 -0.212975 0.055191 0.076484 0.00000 -4.22320329e+00 4.20674087e-02 1.56180097e-02 1.65852988e+02 6.98113491e-01 9.69335715e+01 1.74400743e-01 1.94214569e-01 4.70633885e+01 -17.5289 -0.0004 0.0003 0.0004 3.3676 5.3438 29.6959 74.2343 141.3964 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 27.8861 74.2289 141.3961 203.6537 317.1103 335.9280 362.2724 402.9934 446.0134 460.7033 521.4514 623.3073 633.7526 648.3851 730.3633 754.1602 769.8011 815.6079 825.9430 847.6179 897.0775 947.7206 1043.6521 1045.6042 1122.6141 1140.9486 1176.0740 1194.5453 1222.3041 1236.1290 1254.7283 1288.8216 1313.9224 1403.4076 1416.2532 1450.5515 1497.5653 1540.5468 1582.8196 1637.6606 1667.0152 2983.8268 3013.0259 3039.5005 3074.1947 3144.6172 3152.8909 3590.2483 1.9515 6.2968 4.9165 4.3249 4.8360 14.9247 2.6786 9.7682 7.6703 4.3460 1.2431 6.4040 4.8079 4.1871 5.5793 5.0125 2.1473 2.8910 1.6619 1.7440 1.6037 2.7859 3.3090 1.7711 4.4383 3.2411 1.1569 1.1748 1.1989 1.6307 4.0926 1.5929 1.7186 3.5501 1.7502 1.1082 1.0981 9.1928 11.0324 7.4468 8.4886 1.0616 1.0648 1.1008 1.1015 1.0938 1.0924 1.0791 0.0009 0.0204 0.0579 0.1057 0.2865 0.9923 0.2071 0.9347 0.8990 0.5435 0.1992 1.4659 1.1377 1.0371 1.7535 1.6797 0.7497 1.1331 0.6680 0.7382 0.7604 1.4743 2.1235 1.1408 3.2955 2.4859 0.9428 0.9877 1.0553 1.4681 3.7962 1.5590 1.7481 4.1196 2.0683 1.3738 1.4510 12.8543 16.2848 11.7671 13.8984 5.5690 5.6956 5.9921 6.1335 6.3727 6.3982 8.1949 0.7215 0.2512 0.5213 1.4787 1.8276 2.3505 39.8257 4.2009 0.6124 6.2894 98.4035 0.1005 9.0606 2.3216 1.7673 0.5463 7.9692 2.9374 2.8413 59.3857 11.7054 1.5198 6.3200 4.9187 1.7800 18.4624 1.5623 0.7239 0.6082 29.5110 46.8234 22.3049 113.3121 77.1882 1.6343 8.3640 0.8922 353.0122 33.5597 207.6316 15.0208 72.9058 7.0748 24.6471 14.1835 4.9012 4.3549 73.0290 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.03 0.01 0.00 0.03 0.00 0.01 0.16 0.00 0.00 0.05 -0.02 -0.01 -0.19 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.03 -0.23 0.39 -0.01 0.32 0.32 -0.33 -0.10 -0.37 0.23 0.05 -0.44 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.31 0.01 0.00 -0.34 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 -0.08 -0.02 0.01 -0.14 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 -0.02 -0.09 0.02 0.04 -0.09 -0.28 0.13 -0.28 0.19 -0.10 -0.33 0.01 0.00 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