Gaussian 09 GINC-KIMIK2101 CBGUSER 000131514 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3361.inp" -scrdir="/scratch/" chk=000131514.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131514 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 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 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 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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 10 26 10 5 8 20 5 6 7 12 10 13 8 14 15 9 16 17 18 19 11 21 22 23 24 25 1.3555 0.981 1.222 1.4662 1.4595 1.0178 1.5342 1.5269 1.5225 1.0992 1.4977 1.0951 1.5146 1.0975 1.0946 1.5186 1.0975 1.097 1.096 1.0934 1.5198 1.0962 1.0952 1.0949 1.0948 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|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 5 5 8 5 5 5 6 6 7 3 3 3 4 4 10 4 4 4 8 8 14 4 4 4 9 9 16 3 3 3 6 6 18 7 7 7 11 11 21 1 1 2 9 9 9 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 26 8 20 20 6 7 12 7 12 12 4 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 11 21 22 21 22 22 2 5 5 23 24 25 24 25 25 111.9338 107.2756 112.7337 111.7437 104.202 113.0367 110.2799 112.3093 107.95 108.8966 106.1116 107.9621 108.9463 111.5186 113.5986 108.5193 102.996 111.4617 112.3419 110.0126 111.7071 108.2855 110.9188 110.1501 109.4056 109.868 109.6558 106.7501 102.5927 110.6986 111.6292 111.0155 112.1199 108.7177 110.7174 110.1719 111.2022 109.2361 108.1336 107.2828 124.2663 110.6798 125.0538 111.0678 111.0957 110.2385 108.3248 107.9884 108.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 26 26 8 8 8 20 20 20 5 5 5 20 20 20 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 3 3 4 4 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 7 7 7 21 21 21 22 22 22 1 1 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 5 4 10 13 4 10 13 6 18 19 6 18 19 3 10 13 3 10 13 3 10 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 3 18 19 3 18 19 3 18 19 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 -0.0212 179.8623 -20.1558 99.5142 -142.8202 -143.5876 -23.9176 93.748 37.9978 -80.5063 158.2383 162.0358 43.5317 -77.7237 -5.6692 -122.9877 113.9996 -127.8858 114.7957 -8.2171 109.9524 -7.366 -130.3788 28.0511 -89.8615 148.3987 150.7455 32.8329 -88.9069 -89.195 152.8924 31.1527 179.2008 57.3429 -59.7052 61.6425 -60.2155 -177.2635 -57.8661 -179.7241 63.2279 179.261 -0.8567 -64.5454 115.337 61.3208 -118.7969 -40.4356 77.8451 -160.3358 78.4909 -163.2284 -41.4093 -161.2181 -42.9374 78.8817 -178.8345 60.2214 -58.5942 -56.8117 -177.7558 63.4286 60.2192 -60.725 -179.5406 -60.0304 60.616 -179.6837 61.4666 -177.8869 -58.1867 177.9143 -61.4392 58.261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4446 LenP2D= 15528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.86D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00187 0.00471 0.00492 0.00507 0.00648 0.01231 0.02246 0.02719 0.03440 0.03570 0.03654 0.03888 0.04194 0.04581 0.04899 0.04939 0.05029 0.05280 0.05460 0.05554 0.05624 0.05839 0.06249 0.06416 0.06862 0.07062 0.08057 0.08324 0.08532 0.09557 0.10794 0.12151 0.12238 0.12338 0.15097 0.15256 0.16001 0.16037 0.16213 0.18182 0.21662 0.21927 0.22396 0.24288 0.26381 0.27155 0.28609 0.30116 0.30276 0.30404 0.30895 0.33278 0.33660 0.33779 0.33885 0.33980 0.33991 0.34079 0.34165 0.34234 0.34263 0.34271 0.34295 0.34442 0.34762 0.35195 0.36783 0.44613 0.48053 0.51860 0.92391 RFO step: Lambda=-2.21041208D-08. 1 2 3 0.00111108 0.00000104 0.00000000 0.00000224 0.00000209 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65217 1.88186 2.36626 2.79074 2.80832 1.94165 2.98553 2.93921 2.91434 2.09697 2.88822 2.09724 2.91254 2.09050 2.08499 2.92119 2.09871 2.09399 2.10819 2.08744 2.91751 2.09680 2.09420 2.09059 2.09072 2.08906 1.90742 1.91109 1.98305 2.00534 1.79356 1.97360 1.89727 2.00856 1.89008 1.89574 1.85049 1.96597 1.93991 1.94816 1.90135 1.85843 1.80767 1.91580 1.96341 1.91812 1.96323 1.89439 1.97951 1.89893 1.90412 1.90892 1.90624 1.86250 1.78347 1.97729 1.93217 1.92091 1.96365 1.88670 1.96427 1.90567 1.91325 1.91122 1.90951 1.85682 2.12801 1.94608 2.20889 1.93692 1.93649 1.94608 1.87786 1.88217 1.88161 -0.00238 -3.12332 -0.22036 1.91517 -2.28407 -2.48864 -0.35311 1.73085 0.57651 -1.48924 2.67126 2.83264 0.76689 -1.35579 -0.22333 -2.37015 1.86579 -2.39940 1.73697 -0.31028 1.77704 -0.36978 -2.41702 0.56498 -1.48251 2.68942 2.71790 0.67041 -1.44084 -1.44062 2.79509 0.68383 -3.11516 1.03944 -0.98625 1.11406 -1.01452 -3.04021 -1.00754 -3.13613 1.12137 3.01619 -0.10357 -1.18745 1.97597 0.88554 -2.23422 -0.70022 1.40516 -2.77283 1.34564 -2.83217 -0.72697 -2.82478 -0.71941 1.38579 3.11517 0.98904 -1.03870 -1.04501 3.11205 1.08431 0.98744 -1.13869 3.11675 -1.04242 1.04442 -3.14109 1.08056 -3.11578 -1.01812 3.10933 -1.08701 1.01066 -0.00003 0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00002 0.00000 -0.00005 0.00009 -0.00024 -0.00004 -0.00025 -0.00003 -0.00001 0.00003 0.00018 0.00007 0.00008 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00008 0.00004 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00020 0.00002 0.00050 -0.00013 0.00013 -0.00006 -0.00002 -0.00002 0.00008 0.00004 -0.00025 -0.00002 0.00059 -0.00001 -0.00033 -0.00004 -0.00006 0.00008 -0.00001 0.00004 -0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00002 0.00000 0.00005 0.00017 0.00008 -0.00009 -0.00008 -0.00013 -0.00005 0.00005 0.00003 -0.00004 -0.00002 0.00003 0.00013 -0.00004 -0.00009 -0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00003 0.00024 0.00058 0.00146 0.00206 0.00146 0.00060 0.00120 0.00060 -0.00100 -0.00101 -0.00102 -0.00038 -0.00040 -0.00041 -0.00135 -0.00142 -0.00136 -0.00131 -0.00138 -0.00132 -0.00146 -0.00153 -0.00147 0.00076 0.00081 0.00082 0.00081 0.00087 0.00088 0.00089 0.00095 0.00096 -0.00038 -0.00033 -0.00031 -0.00029 -0.00024 -0.00022 -0.00031 -0.00027 -0.00024 0.00178 0.00213 0.00206 0.00242 0.00217 0.00253 0.00008 0.00027 0.00000 -0.00001 0.00018 -0.00010 -0.00001 0.00018 -0.00009 -0.00016 -0.00011 -0.00019 -0.00022 -0.00018 -0.00025 -0.00023 -0.00018 -0.00026 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00032 -0.00006 0.00002 0.00004 -0.00012 -0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00006 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00004 -0.00003 -0.00007 0.00009 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00007 0.00007 0.00013 0.00007 -0.00004 0.00002 -0.00004 -0.00012 -0.00012 -0.00012 -0.00001 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-0.00011 -0.00011 -0.00015 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00006 0.00004 -0.00011 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00028 0.00065 0.00153 0.00220 0.00154 0.00056 0.00123 0.00057 -0.00112 -0.00113 -0.00114 -0.00039 -0.00040 -0.00041 -0.00134 -0.00145 -0.00134 -0.00131 -0.00142 -0.00130 -0.00144 -0.00155 -0.00143 0.00065 0.00071 0.00068 0.00072 0.00078 0.00075 0.00075 0.00082 0.00079 -0.00022 -0.00019 -0.00016 -0.00016 -0.00013 -0.00010 -0.00015 -0.00012 -0.00009 0.00204 0.00244 0.00238 0.00277 0.00246 0.00285 0.00025 0.00044 0.00010 0.00015 0.00035 0.00001 0.00020 0.00040 0.00006 -0.00018 -0.00014 -0.00016 -0.00020 -0.00016 -0.00018 -0.00021 -0.00017 -0.00019 -0.00036 -0.00038 -0.00037 -0.00038 -0.00040 -0.00039 -0.00038 -0.00040 -0.00039 2.65210 1.88188 2.36625 2.79070 2.80805 1.94160 2.98522 2.93922 2.91434 2.09699 2.88841 2.09736 2.91264 2.09053 2.08499 2.92118 2.09874 2.09399 2.10826 2.08748 2.91756 2.09681 2.09420 2.09060 2.09073 2.08906 1.90747 1.91132 1.98311 2.00587 1.79346 1.97373 1.89723 2.00853 1.89005 1.89580 1.85053 1.96573 1.93991 1.94879 1.90133 1.85804 1.80760 1.91575 1.96347 1.91811 1.96327 1.89441 1.97955 1.89891 1.90411 1.90889 1.90627 1.86249 1.78356 1.97746 1.93229 1.92080 1.96353 1.88655 1.96423 1.90568 1.91327 1.91120 1.90953 1.85682 2.12807 1.94612 2.20878 1.93690 1.93646 1.94606 1.87787 1.88220 1.88164 -0.00211 -3.12267 -0.21883 1.91736 -2.28253 -2.48808 -0.35188 1.73142 0.57539 -1.49037 2.67012 2.83225 0.76648 -1.35620 -0.22467 -2.37160 1.86445 -2.40070 1.73555 -0.31158 1.77561 -0.37132 -2.41846 0.56562 -1.48180 2.69010 2.71861 0.67119 -1.44009 -1.43986 2.79591 0.68462 -3.11538 1.03925 -0.98641 1.11391 -1.01465 -3.04031 -1.00769 -3.13625 1.12128 3.01824 -0.10113 -1.18508 1.97874 0.88800 -2.23137 -0.69997 1.40560 -2.77273 1.34579 -2.83182 -0.72696 -2.82459 -0.71901 1.38585 3.11499 0.98890 -1.03886 -1.04521 3.11189 1.08413 0.98723 -1.13886 3.11656 -1.04278 1.04405 -3.14147 1.08017 -3.11618 -1.01851 3.10895 -1.08741 1.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.006536 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.913706e-08 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 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 10 26 10 5 8 20 5 6 7 12 10 13 8 14 15 9 16 17 18 19 11 21 22 23 24 25 1.4035 0.9958 1.2522 1.4768 1.4861 1.0275 1.5799 1.5554 1.5422 1.1097 1.5284 1.1098 1.5412 1.1062 1.1033 1.5458 1.1106 1.1081 1.1156 1.1046 1.5439 1.1096 1.1082 1.1063 1.1064 1.1055 -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 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 10 5 5 8 5 5 5 6 6 7 3 3 3 4 4 10 4 4 4 8 8 14 4 4 4 9 9 16 3 3 3 6 6 18 7 7 7 11 11 21 1 1 2 9 9 9 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 26 8 20 20 6 7 12 7 12 12 4 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 11 21 22 21 22 22 2 5 5 23 24 25 24 25 25 109.2871 109.4973 113.6203 114.8978 102.7635 113.0788 108.7058 115.0818 108.2935 108.6178 106.0251 112.6418 111.1489 111.6216 108.9393 106.4801 103.5719 109.767 112.495 109.9 112.485 108.5405 113.4177 108.8006 109.0978 109.3729 109.2196 106.7136 102.1854 113.2902 110.7052 110.06 112.5087 108.0997 112.5444 109.1867 109.6212 109.5048 109.4066 106.3881 121.9257 111.502 126.5602 110.9775 110.9526 111.502 107.5932 107.8402 107.8082 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 26 26 8 8 8 20 20 20 5 5 5 20 20 20 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 3 3 4 4 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 7 7 7 21 21 21 22 22 1 1 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 5 4 10 13 4 10 13 6 18 19 6 18 19 3 10 13 3 10 13 3 10 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 3 18 19 3 18 19 3 18 19 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 -0.1366 -178.9528 -12.6259 109.7309 -130.8673 -142.5883 -20.2315 99.1703 33.0317 -85.3274 153.0521 162.2985 43.9395 -77.681 -12.7957 -135.7994 106.9019 -137.4754 99.521 -17.7777 101.8171 -21.1865 -138.4853 32.3707 -84.9414 154.0926 155.7239 38.4119 -82.5542 -82.5412 160.1467 39.1807 -178.4855 59.5556 -56.5077 63.8312 -58.1277 -174.191 -57.728 -179.6869 64.2498 172.8152 -5.9339 -68.0359 113.215 50.7376 -128.0115 -40.1195 80.5095 -158.8715 77.0994 -162.2715 -41.6525 -161.8481 -41.219 79.3999 178.4859 56.6676 -59.5132 -59.8746 178.3072 62.1263 56.576 -65.2423 178.5769 -59.7264 59.8411 -179.9714 61.9112 -178.5213 -58.3338 178.1513 -62.2812 -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|-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 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279461 0.000000 3.604007 2.680918 0.000000 2.921754 3.448161 2.398354 0.000000 2.348270 2.416305 1.466230 1.534199 0.000000 4.279009 4.132004 2.321201 1.526881 2.415486 0.000000 3.524906 4.689505 3.578650 1.522453 2.549446 2.532606 0.000000 4.323755 3.378837 1.459476 2.380238 2.356031 1.514605 3.710669 0.000000 4.670338 5.842385 4.744845 2.504964 3.887499 3.015987 1.518566 4.462916 0.000000 1.355526 1.221977 2.397349 2.506481 1.497681 3.524285 3.566547 3.194537 4.794261 0.000000 5.662558 7.108284 5.977494 3.852853 5.048851 4.400277 2.499764 5.846237 1.519823 5.976666 0.000000 2.685817 3.329069 3.070967 1.099243 2.175127 2.138745 2.147136 2.845314 2.717332 2.495784 4.134267 0.000000 2.612387 3.093322 2.095651 2.213189 1.095106 3.148937 2.604494 3.225090 4.102744 2.117590 4.993711 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4.801810 6.015399 4.831594 4.859466 3.727105 3.740542 6.985646 7.114966 7.794383 2.472105 2.455252 1.771211 1.771398 0.000000 0.980958 2.412041 4.339240 3.808117 3.226090 5.104873 4.453803 5.023584 5.502322 1.947593 6.482130 3.402266 3.518904 5.888890 5.612920 5.135307 3.906755 4.771607 6.070429 4.306339 5.227799 6.205335 6.161938 7.005317 7.313493 0.000000 1.7282089 0.6836631 0.5316126 -9.90446 -9.90309 -9.88502 -9.88372 -9.88335 -9.87446 -1.04333 -0.95938 -0.84940 -0.73760 -0.69144 -0.68743 -0.62176 -0.58417 -0.53682 -0.52117 -0.51355 -0.48089 -0.44692 -0.42110 -0.41896 -0.40959 -0.40042 -0.37298 -0.36319 -0.36050 -0.34226 -0.33697 -0.32497 -0.31721 -0.30538 -0.29142 -0.28771 -0.28380 -0.27726 -0.27382 -0.23900 -0.16312 -0.04404 0.03322 0.07081 0.09127 0.10303 0.10665 0.11638 0.12158 0.13196 0.13927 0.14742 0.15543 0.16304 0.17067 0.18616 0.18755 0.19078 0.19427 0.19839 0.20763 0.21711 0.22771 0.23854 0.24989 0.26375 0.26751 0.27431 0.28730 0.29300 0.31500 0.32131 0.32707 0.33669 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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0.23637 0.51813 0.19991 0.51665 0.25259 0.51879 0.25767 0.51781 0.27283 0.51817 0.25886 0.52250 0.27825 0.52166 0.24542 0.50521 0.21106 0.51966 0.27976 0.52184 0.25298 0.51560 0.27201 0.51550 0.27100 0.51630 0.26619 0.47902 0.14424 1.3360 -1.2611 1.0941 2.1384 -73.0269 -62.2845 -68.1138 4.0275 0.3944 0.3478 -5.2185 5.5239 -0.3054 4.0275 0.3944 0.3478 -10.7605 -24.4914 2.5597 -27.7218 -2.4635 -5.4201 -7.8453 -8.3554 11.4443 0.2342 -2067.8993 -626.9696 -193.7447 21.4063 44.9693 76.7318 -28.7924 -2.1901 -0.2457 -399.7136 -354.4850 -154.6085 -8.9060 -18.8314 19.2703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323001 0.000000 3.730066 2.867695 0.000000 3.052525 3.534447 2.442355 0.000000 2.424487 2.486735 1.476795 1.579874 0.000000 4.484574 4.376303 2.356023 1.555364 2.449676 0.000000 3.399183 4.663717 3.703366 1.542204 2.604724 2.613659 0.000000 4.614695 3.731648 1.486097 2.433040 2.419586 1.541249 3.823597 0.000000 4.632534 5.876721 4.922789 2.581263 3.993997 3.188004 1.545829 4.641465 0.000000 1.403469 1.252170 2.500941 2.571270 1.528383 3.686962 3.499688 3.441817 4.801578 0.000000 5.479505 7.082376 6.211650 3.954303 5.173625 4.614787 2.569666 6.077798 1.543882 5.923993 0.000000 2.954901 3.338728 3.036801 1.109667 2.202692 2.175777 2.168514 2.841948 2.798094 2.565783 4.225585 0.000000 2.576269 3.188397 2.143655 2.205866 1.109811 3.089372 2.598755 3.250143 4.127907 2.128382 5.043811 3.021652 0.000000 5.047498 5.129525 2.738039 2.192429 2.892540 1.106245 2.725651 2.181725 3.292222 4.334852 4.498397 3.073358 3.171299 0.000000 5.177931 5.068928 3.338854 2.224780 3.413470 1.103330 3.089438 2.212121 3.134894 4.461001 4.603358 2.427657 4.114469 1.793691 0.000000 3.967667 5.168291 3.748137 2.171578 2.831385 2.841922 1.110587 4.004947 2.182190 3.984857 2.812843 3.082943 2.465145 2.518731 3.485775 0.000000 2.748442 4.493184 4.166552 2.173594 2.810715 3.548293 1.108094 4.553333 2.178351 3.277288 2.783343 2.519658 2.651156 3.749262 4.058852 1.780199 0.000000 4.724777 3.533579 2.182677 2.846163 2.934691 2.190790 4.351579 1.115604 5.025579 3.520688 6.539129 2.816173 3.946655 3.090106 2.456290 4.763054 4.985982 0.000000 5.641888 4.633893 2.142305 3.410341 3.344382 2.213404 4.661086 1.104625 5.394868 4.433178 6.780458 3.901065 4.005353 2.452719 2.718698 4.659589 5.476763 1.797350 0.000000 3.906542 2.476934 1.027477 3.296471 2.110113 3.293757 4.595174 2.133042 5.847636 2.553199 7.141245 3.690649 2.739922 3.739317 4.187063 4.686715 4.918234 2.472192 2.618744 0.000000 4.570735 5.750034 5.226302 2.799763 4.268829 3.513863 2.179025 4.846581 1.109577 4.791285 2.181436 2.558047 4.610790 3.918810 3.260984 3.095822 2.539966 4.985237 5.694533 6.060989 0.000000 5.402081 6.318216 4.932298 2.828216 4.306063 2.844831 2.183622 4.379807 1.108200 5.321597 2.179142 3.147299 4.519015 2.801709 2.568372 2.528270 3.095009 4.810170 4.958565 5.907977 1.775706 0.000000 5.128431 6.993642 6.526663 4.265622 5.310957 5.222428 2.834167 6.582734 2.197813 5.821576 1.106294 4.431991 5.108753 5.208787 5.315580 3.181365 2.593512 6.993174 7.386587 7.380650 2.545890 3.105707 0.000000 5.881320 7.466285 6.288331 4.281461 5.336880 4.793091 2.834712 6.242163 2.197547 6.263508 1.106361 4.795987 5.020771 4.422711 4.917823 2.624951 3.138473 6.866186 6.829248 7.250576 3.107731 2.545786 1.785447 0.000000 6.423909 7.960974 7.084454 4.777545 6.119360 5.269668 3.534633 6.777890 2.203818 6.851026 1.105482 4.918762 6.079514 5.175896 5.046187 3.826094 3.803433 7.162081 7.435269 8.025700 2.530346 2.525455 1.787550 1.787240 0.000000 0.995837 2.397717 4.459953 3.939749 3.291569 5.339671 4.329679 5.341517 5.459704 1.970963 6.267452 3.661002 3.499056 5.977134 5.972497 4.947365 3.615827 5.301921 6.373148 4.457132 5.264439 6.263916 5.820164 6.738541 7.165324 0.000000 1.5029937 0.6868249 0.5065106 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4426 LenP2D= 15383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.21D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.057672075663 -518.167475942335 -0.109803866672 -518.282370663756 -0.114894721421 -517.446844069182 0.835526594574 -518.270891034614 -0.824046965433 -518.370039943967 -0.099148909353 -518.370587755848 -0.000547811881 -518.370726215805 -0.000138459957 -518.370741096582 -0.000014880777 -518.370733623891 0.000007472691 -518.370733569320 0.000000054571 -518.370733803361 -0.000000234041 -518.370734022102 -0.000000218741 -518.370734047149 -0.000000025046 -518.370734047552 -0.000000000403 -518.370734047589 -0.000000000037 -518.370734047586 0.000000000003 -518.370734048 17 5.167197615942e+02 -2.533968739943e+03 8.369770868511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 2818572288 MDV= 2769779542 LenX= 2769779542 LenY= 2769759501 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25639658e-01 -4.96171468e-01 4.30465523e-01 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016154675 -0.025182504 0.000140788 -0.045207020 0.005419787 0.016951523 0.002958927 0.011175357 -0.015605959 0.012704728 -0.002917665 -0.002860511 -0.016365632 0.010810252 -0.008265575 0.002429462 0.009724034 0.006990925 -0.004474521 -0.003107454 0.005703493 -0.002479746 0.011443097 0.000156769 0.007260749 -0.002469243 -0.003788418 0.024541144 -0.000365641 -0.011756433 0.007796796 -0.001290456 0.003146742 -0.000875126 -0.004644544 0.003753115 0.006547893 -0.006635690 -0.004563428 0.002542307 0.000950807 -0.004426058 0.003565487 0.001920329 0.004538870 -0.000352214 0.004119553 -0.006384075 0.000549048 -0.007499089 -0.001302740 -0.003406329 0.000932470 0.014010603 -0.002240419 0.007035510 -0.000953217 -0.008982097 -0.001636605 -0.004082992 -0.002434579 -0.002391670 0.007574112 -0.002082159 0.007425651 0.001995831 0.000410316 -0.006970328 -0.002066190 0.001535892 0.002445816 -0.006611641 0.007860602 0.000028807 0.002365313 -0.007958186 -0.008320580 0.005339153 0.045207020 0.009235588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.383946115483 -518.383972080371 -0.000025964887 -518.383971966695 0.000000113676 -518.383972193926 -0.000000227231 -518.383972322878 -0.000000128953 -518.383972332451 -0.000000009572 -518.383972332612 -0.000000000161 -518.383972332620 -0.000000000009 -518.383972333 8 5.158235435901e+02 -2.502702553357e+03 8.219310637984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 2818572288 MDV= 2769779542 LenX= 2769779542 LenY= 2769759501 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= 9870 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 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 -18.814657 -18.771794 -13.977655 -10.036897 -9.943232 -9.917372 -9.913380 -9.894894 -9.891661 -9.890100 -9.881437 -1.019728 -0.940204 -0.837818 -0.728138 -0.683644 -0.682094 -0.615969 -0.576875 -0.535338 -0.518560 -0.509466 -0.474035 -0.438257 -0.417300 -0.410645 -0.406475 -0.390079 -0.369918 -0.363693 -0.355720 -0.341903 -0.341148 -0.324970 -0.317286 -0.306186 -0.291262 -0.283501 -0.281776 -0.279061 -0.273653 -0.237173 -0.168312 -0.054378 0.031676 0.068292 0.085154 0.090605 0.104944 0.107450 0.117968 0.125244 0.132444 0.143164 0.147416 0.154798 0.157161 0.165190 0.178803 0.181307 0.185670 0.190871 0.198309 0.208483 0.219014 0.226547 0.242602 0.252105 0.256219 0.270941 0.279376 0.285370 0.307821 0.309765 0.321812 0.331014 0.333788 0.359909 0.369280 0.377219 0.393346 0.399766 0.411173 0.436418 0.438671 0.457960 0.470297 0.483918 0.488782 0.503852 0.515140 0.536813 0.569854 0.588180 0.602895 0.644348 0.676909 0.709531 0.736797 0.768125 0.807987 0.812434 0.829555 0.864797 0.871270 0.905377 0.932930 0.946767 0.953603 0.995009 1.012756 1.038747 1.052604 1.073088 1.080295 1.093738 1.098694 1.129071 1.163521 1.174689 1.213177 1.222814 1.249684 1.306640 1.424239 1.486943 1.548052 1.591960 1.686611 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2.378965 2.374462 2.694772 2.826392 2.655501 2.551459 3.007749 2.693465 3.045425 2.906356 2.875773 2.906206 2.904731 2.984941 2.834346 2.752949 2.869255 2.573540 2.721019 2.720308 2.563191 2.707810 2.854731 2.674999 2.720339 2.779349 2.838687 2.827182 3.028785 3.698779 4.721014 5.108364 57.408548 57.410406 57.410847 57.407914 57.395684 57.386100 57.380520 57.377133 80.072637 105.854533 105.842867 5.158235435900D+02 PT1221.900S 2017-07-16T10:04:54.000+02:00 Mulliken charges: 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.388771 -0.221872 -0.299796 -0.036140 -0.271443 -0.487843 -0.449029 -0.450036 -0.374994 0.113832 -0.706510 0.242216 0.281956 0.230762 0.223531 0.209362 0.222973 0.199254 0.232920 0.283734 0.200573 0.225183 0.212390 0.213507 0.217505 0.376735 0.00000 -9.91737 -9.91338 -9.89489 -9.89166 -9.89010 -9.88144 -1.01973 -0.94020 -0.83782 -0.72814 -0.68364 -0.68209 -0.61597 -0.57688 -0.53534 -0.51856 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-0.01577 -0.02777 -0.04902 0.04373 1.27570 0.17614 0.18915 0.01377 -0.10181 -0.17029 0.59659 -0.18564 -0.20508 0.52585 0.20809 0.04641 -0.10540 -0.22211 -0.03897 0.06944 -0.13212 -0.25980 0.11649 0.01516 0.07502 0.23566 -0.45031 0.06136 -0.10213 -0.20226 0.31670 0.12856 0.08040 0.34222 -0.09928 -0.08772 -0.20102 0.09724 0.02519 -0.12196 0.16731 0.69766 0.04979 -0.34960 -0.10122 0.01463 -0.09545 -0.06529 0.01166 -0.25178 -0.02976 0.19076 -0.06503 -0.08743 0.18293 0.09025 0.08109 -0.04531 -0.18947 -1.10377 -1.02384 0.43749 0.33985 -0.30151 -0.99649 0.27253 -0.45180 0.03961 0.73391 0.57725 -0.11642 0.19580 -0.17569 -0.08805 0.02526 -0.16560 -0.07775 0.14176 -0.17196 0.07859 0.13338 0.15202 -0.35298 0.48903 -0.20051 -0.01258 -0.15884 0.19313 0.33766 -0.00836 0.02920 -0.00736 0.02099 -0.07635 -0.00394 -0.02642 0.00544 -0.00679 -0.01048 0.00172 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85937 0.95417 0.88699 1.20160 0.99495 1.24687 0.43339 0.21235 0.49071 1.13254 0.85916 0.97756 0.84733 1.04630 1.29486 1.03346 0.23754 0.45810 0.34774 1.15933 0.83103 0.82943 0.77453 0.95871 0.92765 1.16419 0.14608 0.16335 0.38278 1.17438 0.81406 0.72816 0.56619 0.84333 0.86631 0.88901 0.02524 0.03579 0.11440 1.17436 0.81402 0.73237 0.60650 0.86290 0.81333 0.92506 0.04798 0.02743 0.18531 1.17430 0.81420 0.72638 0.62772 0.87598 0.85541 0.92983 0.10764 0.10153 0.26148 1.17430 0.81418 0.72457 0.63806 0.85470 0.91834 0.88481 0.04916 0.21076 0.15731 1.17436 0.81424 0.73233 0.63513 0.85713 0.89089 0.87231 0.11188 0.18087 0.14655 1.17430 0.81428 0.72390 0.61071 0.85594 0.90763 0.88934 0.05268 0.17533 0.15705 1.17474 0.81383 0.81555 0.25472 0.83718 0.83333 0.73706 0.11629 0.11666 0.17676 1.17426 0.81436 0.72448 0.68865 0.88540 0.90672 0.90804 0.16957 0.21209 0.21419 0.51674 0.25656 0.51224 0.23097 0.51262 0.26541 0.51444 0.26035 0.51258 0.29200 0.51208 0.25934 0.51399 0.29307 0.51657 0.25598 0.49938 0.21642 0.51403 0.29186 0.51601 0.27279 0.51075 0.27760 0.51079 0.27767 0.51128 0.27271 0.47311 0.14876 Mulliken charges: 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.412778 -0.234584 -0.337069 -0.056860 -0.189248 -0.474462 -0.426196 -0.415684 -0.361148 0.123880 -0.697757 0.226706 0.256794 0.221964 0.225213 0.195418 0.228576 0.192940 0.227450 0.284192 0.194118 0.211204 0.211648 0.211538 0.216017 0.378127 0.00000 6.32011891e-01 -2.18239174e-01 2.75556629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6064 -0.5547 0.7004 1.8382 -73.4046 -61.6262 -68.9611 1.9072 1.3372 1.0261 -5.4073 6.3711 -0.9638 1.9072 1.3372 1.0261 -9.0689 -25.0320 0.6805 -26.1925 5.6008 -8.6182 -5.5703 -3.3342 9.2395 -4.0963 -2044.8302 -711.6956 -184.6821 5.5606 41.4267 92.5961 -34.2577 -9.8960 -12.2461 -437.3280 -361.6637 -178.7743 0.9484 -12.0627 19.1429 0 -518.3839723 9.922E-9 2.101E-5 -4.0201967,4.7367622,-0.7165655,1.4179783,0.9942039,0.7628751 C01 [X(C8H15N1O2)] 0.6320119 -0.2182392 0.2755566 @ -0.000011489 0.000040840 0.000011074 -0.000027897 0.000015465 0.000011080 0.000008156 0.000017472 0.000074930 -0.000025668 -0.000009982 -0.000036348 0.000052934 0.000064171 0.000023932 0.000026894 0.000016964 0.000009099 0.000006396 0.000001379 0.000011883 -0.000031265 -0.000046973 -0.000059353 -0.000003195 0.000000515 -0.000010268 0.000006342 -0.000073358 0.000001910 0.000008483 -0.000009873 -0.000005721 -0.000000886 0.000003536 0.000005691 -0.000007979 -0.000014082 -0.000010063 0.000001273 -0.000002471 -0.000009477 0.000004345 -0.000000743 -0.000002655 -0.000002054 -0.000001246 -0.000009517 -0.000005002 -0.000005778 -0.000000704 0.000005394 0.000014874 0.000015433 0.000006290 0.000012753 -0.000000163 0.000006366 -0.000003932 -0.000013234 0.000000564 -0.000002678 0.000001801 0.000001058 0.000002754 -0.000001797 -0.000005109 -0.000007436 -0.000002041 -0.000005335 -0.000005435 -0.000010082 -0.000001028 -0.000001504 -0.000005174 -0.000007588 -0.000005229 0.000009763 142.09109999999998 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131514 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5406.inp" -scrdir="/scratch/" chk=000131514-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 000131514 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 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 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 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| 0.000261 0.000058 0.066680 0.018240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.671924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.5639478816 140 324 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323001 0.000000 3.730066 2.867694 0.000000 3.052525 3.534447 2.442355 0.000000 2.424487 2.486736 1.476795 1.579873 0.000000 4.484575 4.376304 2.356023 1.555364 2.449676 0.000000 3.399183 4.663717 3.703367 1.542204 2.604724 2.613659 0.000000 4.614696 3.731648 1.486097 2.433040 2.419586 1.541249 3.823597 0.000000 4.632535 5.876722 4.922789 2.581264 3.993998 3.188005 1.545829 4.641465 0.000000 1.403469 1.252169 2.500941 2.571271 1.528383 3.686963 3.499689 3.441818 4.801579 0.000000 5.479505 7.082376 6.211650 3.954304 5.173625 4.614788 2.569666 6.077799 1.543882 5.923994 0.000000 2.954901 3.338728 3.036800 1.109667 2.202692 2.175778 2.168514 2.841948 2.798094 2.565784 4.225585 0.000000 2.576269 3.188397 2.143655 2.205866 1.109811 3.089373 2.598755 3.250144 4.127907 2.128382 5.043812 3.021652 0.000000 5.047498 5.129525 2.738039 2.192429 2.892540 1.106245 2.725650 2.181725 3.292222 4.334852 4.498397 3.073358 3.171299 0.000000 5.177931 5.068928 3.338854 2.224781 3.413470 1.103330 3.089438 2.212120 3.134895 4.461001 4.603359 2.427657 4.114469 1.793691 0.000000 3.967667 5.168291 3.748138 2.171578 2.831385 2.841922 1.110587 4.004948 2.182190 3.984858 2.812843 3.082942 2.465146 2.518731 3.485775 0.000000 2.748442 4.493184 4.166552 2.173594 2.810714 3.548293 1.108095 4.553333 2.178352 3.277288 2.783344 2.519658 2.651156 3.749261 4.058853 1.780198 0.000000 4.724778 3.533579 2.182677 2.846163 2.934691 2.190790 4.351580 1.115604 5.025580 3.520689 6.539129 2.816173 3.946656 3.090106 2.456290 4.763054 4.985982 0.000000 5.641889 4.633893 2.142306 3.410341 3.344382 2.213405 4.661087 1.104625 5.394869 4.433179 6.780459 3.901066 4.005354 2.452720 2.718698 4.659590 5.476764 1.797350 0.000000 3.906542 2.476934 1.027477 3.296470 2.110113 3.293757 4.595174 2.133043 5.847637 2.553199 7.141246 3.690650 2.739923 3.739317 4.187063 4.686716 4.918233 2.472192 2.618744 0.000000 4.570735 5.750034 5.226302 2.799763 4.268829 3.513863 2.179025 4.846581 1.109577 4.791285 2.181437 2.558046 4.610790 3.918809 3.260984 3.095821 2.539967 4.985237 5.694533 6.060988 0.000000 5.402082 6.318216 4.932298 2.828216 4.306063 2.844831 2.183622 4.379807 1.108201 5.321598 2.179143 3.147298 4.519016 2.801709 2.568372 2.528270 3.095010 4.810170 4.958566 5.907978 1.775706 0.000000 5.128430 6.993642 6.526663 4.265622 5.310957 5.222429 2.834166 6.582734 2.197813 5.821577 1.106294 4.431991 5.108752 5.208787 5.315581 3.181364 2.593512 6.993175 7.386588 7.380650 2.545891 3.105708 0.000000 5.881320 7.466284 6.288331 4.281461 5.336879 4.793091 2.834711 6.242163 2.197547 6.263508 1.106360 4.795986 5.020770 4.422711 4.917823 2.624950 3.138473 6.866186 6.829248 7.250576 3.107731 2.545787 1.785447 0.000000 6.423909 7.960974 7.084454 4.777546 6.119359 5.269668 3.534632 6.777890 2.203817 6.851027 1.105482 4.918762 6.079514 5.175896 5.046188 3.826094 3.803433 7.162081 7.435269 8.025701 2.530347 2.525455 1.787550 1.787240 0.000000 0.995836 2.397717 4.459953 3.939748 3.291569 5.339671 4.329679 5.341516 5.459704 1.970962 6.267451 3.661002 3.499055 5.977133 5.972497 4.947365 3.615826 5.301922 6.373148 4.457132 5.264439 6.263916 5.820163 6.738540 7.165324 0.000000 C8H15NO2 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 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,6,8,4,5,10,3,1,2/CRV:8.3,11.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3s6;s7;s1s2s5;s9;s4;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5029936 0.6868248 0.5065106 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= 4656 NPrTT= 23281 LenC2= 4426 LenP2D= 15383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.21D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.086358491771 -518.186452105718 -0.100093613947 -518.268166806070 -0.081714700352 -517.519065412464 0.749101393606 -518.305218073460 -0.786152660996 -518.380703307501 -0.075485234041 -518.383446286316 -0.002742978814 -518.383803012707 -0.000356726392 -518.383828065001 -0.000025052294 -518.383829010367 -0.000000945365 -518.383947827246 -0.000118816879 -518.383947865953 -0.000000038708 -518.383947910616 -0.000000044663 -518.383947993995 -0.000000083379 -518.383947997946 -0.000000003951 -518.383947998054 -0.000000000109 -518.383947998074 -0.000000000020 -518.383947998078 -0.000000000004 -518.383947998 18 5.158236653158e+02 -2.502702675831e+03 8.219311146360e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.09D+02 4.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 7.60D+01 2.54D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 9.24D-02 4.43D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 3.08D-05 5.09D-04. 34 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.54D-09 3.40D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.05D-13 3.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.566 2.516 102.685 -3.370 -0.773 76.398 171.142 7.310 160.810 -12.958 -0.828 133.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925.400S 2017-07-16T10:09:59.000+02:00 -18.81466 -18.77180 -13.97764 -10.03690 -9.94323 -9.91736 -9.91337 -9.89489 -9.89166 -9.89010 -9.88144 -1.01973 -0.94021 -0.83781 -0.72814 -0.68364 -0.68209 -0.61597 -0.57688 -0.53534 -0.51856 -0.50946 -0.47403 -0.43825 -0.41730 -0.41065 -0.40647 -0.39008 -0.36992 -0.36369 -0.35572 -0.34190 -0.34115 -0.32497 -0.31728 -0.30619 -0.29126 -0.28350 -0.28178 -0.27906 -0.27365 -0.23717 -0.16831 -0.05438 0.03167 0.06830 0.08516 0.09061 0.10495 0.10745 0.11797 0.12525 0.13245 0.14317 0.14742 0.15480 0.15716 0.16519 0.17881 0.18131 0.18567 0.19088 0.19831 0.20848 0.21902 0.22655 0.24261 0.25211 0.25622 0.27094 0.27938 0.28537 0.30783 0.30978 0.32181 0.33102 0.33379 0.35991 0.36929 0.37722 0.39335 0.39977 0.41117 0.43642 0.43867 0.45797 0.47030 0.48392 0.48878 0.50386 0.51516 0.53681 0.56985 0.58818 0.60290 0.64436 0.67692 0.70953 0.73680 0.76814 0.80799 0.81246 0.82955 0.86479 0.87127 0.90538 0.93294 0.94676 0.95360 0.99501 1.01276 1.03875 1.05261 1.07309 1.08030 1.09374 1.09870 1.12907 1.16352 1.17468 1.21318 1.22282 1.24969 1.30664 1.42424 1.48695 1.54807 1.59195 1.68661 22.38570 22.49579 22.55907 22.60777 22.63372 22.65557 22.68105 22.68888 31.52520 41.44992 41.52207 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 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.412778 -0.234568 -0.337115 -0.056698 -0.189130 -0.474541 -0.426272 -0.415525 -0.361199 0.123800 -0.697771 0.226656 0.256751 0.221958 0.225222 0.195419 0.228579 0.192886 0.227426 0.284190 0.194137 0.211225 0.211656 0.211547 0.216020 0.378124 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 -0.034654 -0.234568 -0.052924 0.169959 0.067621 -0.027361 -0.002274 0.004787 0.044163 0.123800 -0.058547 0.00000 -6.39221713e-01 -1.84163236e-01 -2.83873919e-01 1.12565619e+02 2.51610715e+00 1.02685203e+02 -3.36974255e+00 -7.73301149e-01 7.63975896e+01 -15.1086 -2.5050 -0.0005 -0.0004 0.0008 10.3466 26.8054 48.0388 78.8247 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4587 48.0298 78.7186 86.5240 126.0964 169.2701 196.4942 240.2539 272.8145 298.0404 332.1137 391.6338 450.2447 516.8678 558.9937 590.6223 616.5285 678.0945 737.2858 744.0730 835.0009 846.8105 884.7108 902.0486 912.2754 947.6988 995.2909 1012.4843 1041.0238 1047.9808 1064.1949 1099.1099 1123.4410 1133.3723 1161.4734 1170.7781 1187.9534 1218.5289 1246.8060 1253.1823 1277.9033 1280.5219 1295.9204 1306.0212 1322.7465 1326.7949 1339.3446 1354.5050 1389.9458 1428.3701 1459.8159 1466.2717 1474.6572 1478.3244 1487.0239 1495.1076 1647.3771 2901.6286 2954.8808 2958.1552 2967.5387 2973.3664 2977.4364 3003.0014 3007.8975 3036.3015 3037.3708 3070.3248 3073.0412 3079.4653 3474.7064 3505.8533 3.9868 7.4974 2.9115 1.7273 2.8939 3.4988 2.1834 1.1349 3.2891 3.3537 3.3078 3.8873 2.3490 1.9356 2.0399 2.8807 2.2344 3.0914 1.7876 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