Gaussian 09 GINC-KIMIK2029 CBGUSER 000250129 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,2,6,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s2;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2978.inp" -scrdir="/scratch/" chk=000250129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250129 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 26 3 4 17 18 5 19 6 20 21 7 8 9 10 11 22 12 23 13 24 14 25 15 27 15 28 16 29 16 30 31 32 1.4459 0.9752 1.5382 1.5346 1.1085 1.1077 1.5135 1.1176 1.5037 1.1112 1.1106 1.403 1.4008 1.4038 1.4033 1.3972 1.0877 1.3976 1.0927 1.397 1.0881 1.3976 1.0876 1.3991 1.0884 1.3983 1.0887 1.3987 1.0887 1.3983 1.0887 1.088 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 3 3 3 3 4 4 17 1 1 1 2 2 5 2 2 2 6 6 20 3 3 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 4 17 18 17 18 18 2 5 19 5 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 22 22 12 23 23 13 24 24 14 25 25 15 27 27 15 28 28 16 29 29 16 30 30 12 31 31 14 32 32 110.4704 112.265 109.5613 109.7874 109.6976 109.853 105.4508 110.8057 106.1525 106.0501 112.8666 110.3934 110.2778 110.9168 109.7288 109.6987 110.661 111.1426 104.505 119.1652 120.9016 119.9331 120.1609 120.3421 119.4962 119.8511 120.3808 119.7681 119.9665 119.2802 120.7499 120.1445 119.94 119.9154 120.1337 120.0554 119.8107 120.209 119.8463 119.9445 120.1467 119.8178 120.0355 120.2318 119.8458 119.9224 120.2403 119.8285 119.9311 119.8929 120.0292 120.0777 119.7535 120.1148 120.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 26 26 26 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 1 1 2 2 19 19 2 2 20 20 21 21 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 5 19 1 5 19 1 5 19 1 5 19 6 20 21 6 20 21 6 20 21 7 8 7 8 7 8 9 10 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 16 29 16 29 16 30 16 30 12 31 12 31 11 31 11 31 14 32 14 32 13 32 13 32 40.4678 163.3444 -79.3476 59.3019 -59.5948 176.4829 -178.5579 62.5454 -61.3768 -63.1977 177.9056 53.9834 -172.6054 64.8233 -49.4455 65.3318 -57.2395 -171.5084 -50.1429 -172.7143 73.0169 164.6812 -15.1989 -73.7526 106.3673 50.2333 -129.6469 -85.3621 94.3005 36.6668 -143.6706 152.3141 -28.0233 179.8153 -0.2577 -0.3034 179.6236 -179.9696 0.6958 0.1512 -179.1834 179.7396 -0.3962 0.0742 179.9384 -179.7586 0.4433 -0.0938 -179.8918 0.198 -179.9378 -179.7294 0.1348 0.1072 -179.8127 179.4319 -0.488 -0.0372 179.8884 -179.9014 0.0242 0.0766 -179.856 179.8751 -0.0574 0.06 179.9059 -179.8041 0.0418 -0.2131 179.941 179.7066 -0.1392 0.0192 179.9238 -179.9064 -0.0017 -0.0389 -179.9435 179.8936 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7464 LenP2D= 24779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.73D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00304 0.00432 0.00460 0.00719 0.01443 0.01507 0.02015 0.02053 0.02079 0.02086 0.02088 0.02097 0.02104 0.02106 0.02108 0.02109 0.02112 0.02116 0.02116 0.02117 0.02119 0.02124 0.03592 0.04201 0.04752 0.05189 0.05415 0.06398 0.08029 0.08521 0.09171 0.12362 0.12748 0.15904 0.15974 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16030 0.16098 0.19292 0.20217 0.21177 0.21997 0.22000 0.22005 0.22074 0.22481 0.23458 0.23980 0.25005 0.25306 0.28690 0.29110 0.31492 0.31956 0.32445 0.32588 0.32735 0.32871 0.32926 0.34582 0.34930 0.34960 0.34970 0.34988 0.35013 0.35054 0.35060 0.35086 0.35125 0.39247 0.41616 0.41633 0.41666 0.42272 0.45239 0.45369 0.45528 0.45751 0.45872 0.45918 0.46139 0.48896 0.52814 RFO step: Lambda=-3.95658283D-08. 1 2 3 0.00205738 0.00000260 0.00000000 0.00000151 0.00000003 0.00000003 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 R27 R28 R29 R30 R31 R32 R33 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 A50 A51 A52 A53 A54 A55 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 D75 D76 D77 D78 D79 D80 D81 2.78840 1.87066 2.93657 2.93277 2.09323 2.09849 2.88227 2.10405 2.87452 2.09007 2.09033 2.67975 2.67434 2.68288 2.68180 2.66910 2.07454 2.67202 2.06592 2.67024 2.07418 2.67160 2.07412 2.67398 2.07115 2.67159 2.07137 2.67340 2.07151 2.67231 2.07156 2.07091 2.07090 1.89162 1.98796 1.89945 1.89703 1.91074 1.90971 1.85417 1.93218 1.88039 1.90399 1.97255 1.87831 1.89538 1.95066 1.89735 1.89373 1.92480 1.92900 1.86590 2.08235 2.12143 2.07938 2.10636 2.11214 2.06430 2.10515 2.09231 2.08569 2.09898 2.07153 2.11258 2.11165 2.08136 2.09014 2.11174 2.08216 2.08924 2.09534 2.09184 2.09599 2.10197 2.08815 2.09306 2.09687 2.09269 2.09361 2.09666 2.09275 2.09376 2.08551 2.09792 2.09974 2.08514 2.09894 2.09908 0.98536 -3.13288 -1.07841 1.07789 -1.03331 -3.12596 -3.06826 1.10373 -0.98892 -1.05603 3.11596 1.02331 -3.04927 1.10533 -0.91788 1.10308 -1.02550 -3.04871 -0.92235 -3.05093 1.20904 2.95091 -0.19918 -1.19195 1.94115 0.89088 -2.25920 -1.46867 1.64226 0.64405 -2.52820 2.70349 -0.46876 3.12435 -0.02496 -0.00896 3.12492 -3.12550 0.03043 0.00762 -3.11964 3.10797 -0.04344 -0.00379 3.12798 -3.10774 0.04391 0.00391 -3.12762 0.00366 3.13864 -3.13024 0.00473 -0.00103 -3.13910 3.12590 -0.01217 0.00046 3.13575 -3.13126 0.00402 -0.00071 -3.13559 3.13078 -0.00409 0.00302 3.13822 -3.13194 0.00326 -0.00434 -3.13953 3.13372 -0.00147 0.00282 3.13765 -3.13246 0.00237 -0.00269 -3.13752 3.13218 -0.00265 -0.00005 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00025 0.00003 -0.00005 -0.00004 -0.00006 0.00005 0.00006 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00007 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00010 -0.00008 0.00000 0.00006 0.00002 0.00003 -0.00001 0.00012 -0.00021 0.00012 -0.00002 0.00013 -0.00014 0.00020 -0.00002 -0.00010 -0.00004 -0.00008 0.00003 0.00005 -0.00010 0.00005 0.00003 0.00001 -0.00004 -0.00004 0.00007 -0.00003 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00076 -0.00086 -0.00107 0.00031 0.00051 0.00060 0.00027 0.00047 0.00057 0.00029 0.00049 0.00058 0.00016 0.00010 0.00012 0.00021 0.00015 0.00017 0.00019 0.00013 0.00016 0.00144 0.00183 0.00142 0.00182 0.00148 0.00187 -0.00020 -0.00017 -0.00012 -0.00009 -0.00015 -0.00012 0.00040 0.00032 0.00002 -0.00006 -0.00040 -0.00048 -0.00001 -0.00009 0.00004 0.00003 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00003 0.00006 0.00002 -0.00006 0.00011 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00004 0.00006 0.00006 0.00003 0.00003 -0.00005 -0.00005 0.00004 0.00004 -0.00005 -0.00003 -0.00006 -0.00004 0.00004 0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00005 0.00003 0.00001 0.00000 0.00011 0.00003 -0.00007 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00006 -0.00008 0.00014 0.00001 -0.00001 -0.00005 0.00017 -0.00013 0.00011 -0.00010 -0.00001 -0.00006 -0.00005 0.00005 -0.00005 -0.00002 0.00015 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00031 -0.00009 -0.00008 -0.00008 -0.00034 -0.00033 0.00006 -0.00020 -0.00018 0.00003 -0.00023 -0.00021 -0.00050 -0.00036 -0.00053 -0.00060 -0.00046 -0.00063 -0.00067 -0.00053 -0.00070 0.00135 0.00151 0.00148 0.00165 0.00142 0.00158 -0.00015 -0.00015 -0.00030 -0.00029 -0.00016 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-0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00107 -0.00095 -0.00115 0.00022 0.00016 0.00028 0.00033 0.00027 0.00038 0.00032 0.00026 0.00037 -0.00034 -0.00026 -0.00041 -0.00039 -0.00031 -0.00046 -0.00047 -0.00039 -0.00054 0.00279 0.00335 0.00291 0.00346 0.00290 0.00346 -0.00035 -0.00031 -0.00042 -0.00038 -0.00031 -0.00027 0.00057 0.00055 0.00003 0.00001 -0.00052 -0.00085 0.00003 -0.00029 0.00004 -0.00003 0.00000 -0.00007 -0.00004 0.00004 0.00000 0.00008 -0.00003 0.00002 -0.00001 0.00004 -0.00010 -0.00006 0.00023 0.00027 -0.00003 0.00001 0.00003 0.00007 0.00003 0.00000 -0.00005 -0.00007 -0.00004 0.00005 -0.00009 0.00000 0.00010 0.00001 0.00006 -0.00003 0.00006 0.00003 0.00003 -0.00001 -0.00006 -0.00003 -0.00004 0.00000 2.78811 1.87074 2.93647 2.93276 2.09319 2.09854 2.88244 2.10412 2.87447 2.09005 2.09033 2.67976 2.67430 2.68287 2.68180 2.66904 2.07453 2.67204 2.06591 2.67020 2.07421 2.67155 2.07414 2.67400 2.07115 2.67154 2.07138 2.67338 2.07150 2.67231 2.07156 2.07090 2.07090 1.89154 1.98776 1.89950 1.89701 1.91090 1.90975 1.85415 1.93225 1.88036 1.90399 1.97263 1.87835 1.89523 1.95080 1.89727 1.89367 1.92471 1.92891 1.86608 2.08241 2.12136 2.07938 2.10638 2.11216 2.06425 2.10514 2.09241 2.08561 2.09898 2.07147 2.11265 2.11169 2.08134 2.09012 2.11178 2.08215 2.08922 2.09537 2.09180 2.09600 2.10197 2.08814 2.09307 2.09685 2.09268 2.09363 2.09665 2.09275 2.09377 2.08550 2.09792 2.09975 2.08515 2.09895 2.09907 0.98429 -3.13382 -1.07956 1.07811 -1.03315 -3.12568 -3.06792 1.10400 -0.98853 -1.05571 3.11622 1.02368 -3.04961 1.10507 -0.91829 1.10269 -1.02581 -3.04917 -0.92282 -3.05132 1.20850 2.95370 -0.19583 -1.18905 1.94461 0.89378 -2.25575 -1.46902 1.64195 0.64363 -2.52858 2.70319 -0.46903 3.12493 -0.02441 -0.00892 3.12493 -3.12602 0.02958 0.00765 -3.11994 3.10800 -0.04347 -0.00379 3.12792 -3.10777 0.04395 0.00392 -3.12754 0.00363 3.13866 -3.13025 0.00478 -0.00112 -3.13915 3.12613 -0.01190 0.00043 3.13575 -3.13123 0.00409 -0.00068 -3.13558 3.13073 -0.00417 0.00298 3.13827 -3.13203 0.00326 -0.00424 -3.13952 3.13378 -0.00149 0.00288 3.13768 -3.13244 0.00236 -0.00275 -3.13755 3.13214 -0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.009140 0.002058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 26 3 4 17 18 5 19 6 20 21 7 8 9 10 11 22 12 23 13 24 14 25 15 27 15 28 16 29 16 30 31 32 1.4756 0.9899 1.554 1.552 1.1077 1.1105 1.5252 1.1134 1.5211 1.106 1.1062 1.4181 1.4152 1.4197 1.4191 1.4124 1.0978 1.414 1.0932 1.413 1.0976 1.4138 1.0976 1.415 1.096 1.4137 1.0961 1.4147 1.0962 1.4141 1.0962 1.0959 1.0959 -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 = 0.0|-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 A50 A51 A52 A53 A54 A55 3 3 3 3 4 4 17 1 1 1 2 2 5 2 2 2 6 6 20 3 3 7 4 4 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 4 17 18 17 18 18 2 5 19 5 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 22 22 12 23 23 13 24 24 14 25 25 15 27 27 15 28 28 16 29 29 16 30 30 12 31 31 14 32 32 108.3817 113.9014 108.8306 108.6919 109.4774 109.4181 106.2363 110.7057 107.7385 109.0909 113.0186 107.6192 108.5973 111.7645 108.71 108.5025 110.2832 110.5236 106.9082 119.3098 121.5488 119.1396 120.6853 121.0165 118.2757 120.6165 119.8808 119.5013 120.2625 118.6902 121.0422 120.9884 119.2529 119.7563 120.994 119.2992 119.7044 120.0544 119.8533 120.0912 120.4338 119.6422 119.9237 120.1417 119.9022 119.9551 120.1297 119.9057 119.9635 119.4911 120.2017 120.3062 119.47 120.2607 120.2682 -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 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 D75 D76 D77 D78 D79 D80 26 26 26 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 1 1 2 2 19 19 2 2 20 20 21 21 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 2 5 19 1 5 19 1 5 19 1 5 19 6 20 21 6 20 21 6 20 21 7 8 7 8 7 8 9 10 9 10 9 10 11 22 11 22 12 23 12 23 13 24 13 24 14 25 14 25 15 27 15 27 15 28 15 28 16 29 16 29 16 30 16 30 12 31 12 31 11 31 11 31 14 32 14 32 13 32 13 56.4569 -179.5006 -61.7881 61.7585 -59.2041 -179.1043 -175.7981 63.2393 -56.6608 -60.5059 178.5315 58.6314 -174.7105 63.3306 -52.5909 63.202 -58.757 -174.6785 -52.8466 -174.8055 69.273 169.0746 -11.412 -68.2938 111.2196 51.0437 -129.4429 -84.1489 94.0945 36.9013 -144.8554 154.8988 -26.8579 179.0122 -1.4301 -0.5131 179.0446 -179.0777 1.7433 0.4365 -178.7424 178.0735 -2.4891 -0.2171 179.2203 -178.0603 2.5159 0.2243 -179.1995 0.2098 179.8306 -179.3495 0.2713 -0.0588 -179.8569 179.1006 -0.6975 0.0265 179.665 -179.4081 0.2303 -0.0409 -179.656 179.3806 -0.2345 0.173 179.8066 -179.4469 0.1867 -0.2485 -179.8817 179.5491 -0.0841 0.1614 179.7741 -179.4769 0.1358 -0.1542 -179.7669 179.4606 -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|-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 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,2,6,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s2;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456933 0.000000 1.445853 1.538208 0.000000 2.969435 1.534563 2.551410 0.000000 2.366190 2.542880 1.513536 3.047793 0.000000 4.298054 2.502725 3.874263 1.503702 4.474752 0.000000 3.670003 3.217149 2.515726 3.859888 1.403000 5.088981 0.000000 2.663783 3.525080 2.535871 3.514011 1.400784 4.988133 2.427330 0.000000 5.415468 3.293441 4.709773 2.520475 5.075069 1.403769 5.342939 5.685265 0.000000 4.770730 3.376654 4.677333 2.522341 5.517021 1.403277 6.295291 5.941274 2.424778 0.000000 4.772163 4.486576 3.802878 4.845797 2.423259 6.043421 1.397240 2.797456 6.148474 7.317830 0.000000 4.052242 4.713378 3.817041 4.578234 2.423069 5.961589 2.798967 1.397607 6.450278 7.018819 2.421262 0.000000 6.656468 4.526011 6.007080 3.804690 6.461033 2.427343 6.691594 7.070726 1.397045 2.796298 7.479342 7.822398 0.000000 6.145055 4.587227 5.982214 3.806233 6.813319 2.427227 7.472766 7.278070 2.796076 1.397557 8.465109 8.296732 2.419277 0.000000 4.926958 5.106935 4.312963 5.150820 2.799535 6.431399 2.424208 2.423103 6.659265 7.641455 1.399054 1.398289 8.009957 8.841918 0.000000 6.969759 5.061441 6.552366 4.309948 7.219864 2.806256 7.646660 7.770040 2.424031 2.424207 8.539131 8.652268 1.398725 1.398296 9.007253 0.000000 3.407457 1.108479 2.176369 2.174924 2.816049 2.795816 2.976797 3.994418 3.101665 3.866429 4.215102 4.986018 4.300038 4.879688 5.077439 5.061328 0.000000 2.744411 1.107665 2.178668 2.176310 3.491840 2.678300 4.188003 4.448720 3.589617 3.129389 5.514290 5.715725 4.598722 4.250543 6.164009 4.875731 1.763480 0.000000 2.057454 2.193922 1.117629 3.518468 2.170803 4.685549 2.763513 3.319266 5.437457 5.420118 4.103193 4.495526 6.667510 6.653931 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6.597893 7.208984 2.443467 0.000000 6.793003 4.586253 6.084563 3.859135 6.535010 2.465358 6.631812 7.263277 1.413028 2.819773 7.421424 7.991297 0.000000 6.303025 4.655783 6.088970 3.862212 6.923086 2.465556 7.472801 7.504213 2.819961 1.413752 8.476391 8.504789 2.443267 0.000000 5.037165 5.161365 4.368219 5.226284 2.843302 6.498441 2.449300 2.454210 6.707255 7.747645 1.415007 1.413747 8.066806 8.953350 0.000000 7.126153 5.132940 6.651538 4.375093 7.319499 2.854377 7.619890 7.991972 2.450633 2.450611 8.518149 8.853321 1.414702 1.414124 9.098580 0.000000 3.436723 1.107692 2.180130 2.186769 2.834435 2.816533 2.944171 4.069521 3.130392 3.895612 4.210717 5.061229 4.332126 4.915522 5.124989 5.099600 0.000000 2.737593 1.110472 2.180369 2.188067 3.508669 2.735231 4.186431 4.510852 3.661611 3.198156 5.533913 5.782868 4.686029 4.333084 6.217401 4.969027 1.774254 0.000000 2.119350 2.168392 1.113415 3.535473 2.156198 4.709700 2.762216 3.324710 5.433271 5.491675 4.118989 4.513876 6.671522 6.719845 4.837800 7.239142 2.461336 2.473639 0.000000 3.481342 2.175562 2.865811 1.106018 2.786452 2.168767 3.332706 3.187146 2.730036 3.400951 4.096228 3.977621 4.115004 4.589438 4.377996 4.879064 2.496740 3.091819 3.847532 0.000000 2.661061 2.172953 2.778868 1.106155 3.356233 2.171919 4.392399 3.578097 3.433611 2.697221 5.361696 4.717080 4.614650 4.095610 5.501685 4.883390 3.088021 2.565612 3.795237 1.777216 0.000000 4.143184 3.111809 2.738010 4.031026 2.183392 5.039023 1.097801 3.439627 5.120278 6.275825 2.174221 3.916099 6.380902 7.343461 3.440619 7.393073 2.536180 3.964027 2.642469 3.696462 4.748952 0.000000 2.321168 3.798988 2.759403 3.722918 2.164126 5.215186 3.427630 1.093238 6.126001 5.994931 3.919662 2.188317 7.496162 7.389850 3.450106 8.052198 4.508329 4.534293 3.594394 3.452427 3.305939 4.334786 0.000000 5.606658 3.381358 4.647345 2.755169 4.726927 2.177918 4.619569 5.482206 1.097611 3.432322 5.284482 6.053040 2.177364 3.917526 5.967916 3.443146 2.927217 3.960781 5.275316 2.542082 3.763789 4.450034 5.933756 0.000000 4.475757 3.545984 4.657390 2.762334 5.623076 2.177877 6.512339 6.030791 3.432694 1.097575 7.597177 7.188966 3.917297 2.177424 7.900407 3.442669 4.260582 3.167417 5.383113 3.714170 2.476097 6.578018 5.691445 4.340528 0.000000 0.989911 2.636024 2.019511 3.310765 3.285652 4.435631 4.512007 3.720672 5.640320 4.692709 5.732893 5.132212 6.783506 6.017137 5.993528 6.948577 3.626573 2.456872 2.384458 3.984105 2.866458 4.731651 3.264979 5.872071 4.129370 0.000000 5.858902 5.225060 4.716478 5.633487 3.449128 6.657721 2.176543 3.922584 6.520623 8.020869 1.096008 3.438833 7.765445 9.065563 2.181424 8.958113 4.738812 6.234518 4.848078 4.864412 6.263725 2.498611 5.015575 5.605521 8.384080 6.670506 0.000000 4.758833 5.673261 4.740396 5.425400 3.443234 6.800801 3.914468 2.175751 7.344850 7.812805 3.438018 1.096123 8.713617 9.113242 2.178585 9.518910 6.041179 6.625656 5.439414 4.686132 5.261613 5.012187 2.519919 6.849832 7.718067 5.736504 4.346861 0.000000 7.676915 5.375934 6.841231 4.732722 7.160426 3.454851 7.063009 7.923009 2.177767 3.915941 7.731697 8.525109 1.096197 3.438022 8.439684 2.179842 4.944307 5.551267 7.373339 4.823407 5.568071 6.744565 8.263434 2.504268 5.013446 7.721535 7.934062 9.267738 0.000000 6.893290 5.481077 6.848016 4.736980 7.781945 3.454974 8.425153 8.312554 3.916155 2.178479 9.466215 9.366954 3.438196 1.096225 9.902737 2.179436 5.834556 5.015297 7.450844 5.532520 4.791537 8.305796 8.091002 5.013702 2.504181 6.493772 10.093099 9.927594 4.346195 0.000000 6.099275 6.219939 5.464074 6.199932 3.939179 7.408121 3.443226 3.447720 7.516151 8.678621 2.182502 2.182485 8.833573 9.844753 1.095878 9.918661 6.133292 7.289181 5.911776 5.280728 6.474118 4.345662 4.358649 6.713042 8.866323 7.065410 2.515800 2.513550 9.124771 10.809848 0.000000 8.193601 6.190043 7.720068 5.470945 8.399674 3.950246 8.653461 9.082790 3.444712 3.444885 9.529968 9.922365 2.182854 2.182414 10.132976 1.095873 6.106289 5.970143 8.267811 5.955140 5.959741 8.380711 9.144032 4.349015 4.348645 7.975419 9.918291 10.580867 2.514307 2.514008 10.927000 0.000000 1.0804118 0.2408514 0.2169266 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7447 LenP2D= 24642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.237615141900 -655.333124539950 -0.095509398049 -655.508452375113 -0.175327835163 -655.514572739161 -0.006120364048 -655.519931052455 -0.005358313294 -655.520191446298 -0.000260393844 -655.520214876299 -0.000023430001 -655.520160281354 0.000054594945 -655.520160514988 -0.000000233634 -655.520160532679 -0.000000017691 -655.520160654114 -0.000000121435 -655.520160661509 -0.000000007394 -655.520160661692 -0.000000000183 -655.520160661709 -0.000000000018 -655.520160661717 -0.000000000007 -655.520160662 15 6.527100067870e+02 -3.517935074232e+03 1.213000483122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94843457e-01 1.16544013e-02 -4.36394149e-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 27 28 29 30 31 32 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005619642 0.008435874 0.016907632 -0.001648729 -0.001798739 -0.007787494 -0.004685630 0.005547481 -0.008870828 -0.005950827 -0.003595737 0.010050822 0.004448009 0.005987708 -0.007571125 -0.009998729 0.001236999 0.005954708 0.001295547 -0.000203147 -0.002957261 0.003238598 0.006920702 0.008352075 -0.002100968 -0.002559892 -0.001790919 0.000352289 0.003068182 0.000655412 -0.002854642 -0.007431389 -0.007206748 -0.002666838 -0.000755608 0.008178699 0.002408390 -0.009540311 -0.005040747 0.008072080 0.007438569 0.002333658 -0.007180311 -0.007505059 0.003412212 0.009597368 -0.002552692 -0.001307270 -0.000552466 0.000238455 0.000682732 0.000496603 0.002440990 0.000485556 0.001855216 -0.008012954 -0.001875215 0.001568723 0.001519572 -0.003350208 0.001925763 0.000543728 -0.003184107 0.002035444 0.000853292 -0.006195811 -0.000005641 0.000702869 -0.001144628 -0.004835461 -0.003509296 -0.000761234 -0.002225106 0.005220705 0.003096673 0.009452587 0.007965774 -0.002746941 -0.001940426 -0.003582296 -0.003400660 -0.001683336 -0.000198841 0.004709772 0.001455027 -0.004567618 -0.001892544 0.004014988 0.003033673 0.001437094 -0.003757461 -0.003840591 0.001401622 0.005489579 -0.001500404 -0.000574926 0.016907632 0.004967972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.526670445135 -655.526681541510 -0.000011096375 -655.526681559576 -0.000000018066 -655.526681587304 -0.000000027728 -655.526681604049 -0.000000016744 -655.526681604724 -0.000000000676 -655.526681604758 -0.000000000034 -655.526681604758 0.000000000000 -655.526681605 8 6.520062145919e+02 -3.491724004445e+03 1.200355626650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763961 -9.959482 -9.911319 -9.910790 -9.904221 -9.903648 -9.903465 -9.903374 -9.903151 -9.902045 -9.901941 -9.901469 -9.900706 -9.899952 -9.895655 -9.893942 -0.932536 -0.775246 -0.772565 -0.723077 -0.691949 -0.669581 -0.669483 -0.657211 -0.608100 -0.560526 -0.542086 -0.541573 -0.521071 -0.510006 -0.458762 -0.456179 -0.447277 -0.418564 -0.414386 -0.402309 -0.390837 -0.388152 -0.383285 -0.369073 -0.367705 -0.359687 -0.347782 -0.339761 -0.315861 -0.313660 -0.307610 -0.301164 -0.294053 -0.292252 -0.286446 -0.273777 -0.230988 -0.222113 -0.220852 -0.219532 -0.206599 -0.037218 -0.034621 -0.032834 -0.029703 0.037086 0.083616 0.094015 0.094811 0.097128 0.103435 0.115246 0.117988 0.131874 0.135472 0.138331 0.142047 0.145180 0.153085 0.160450 0.165090 0.170510 0.172719 0.180466 0.186963 0.199686 0.204944 0.216808 0.222166 0.233240 0.238356 0.249150 0.265671 0.270267 0.279971 0.283047 0.290078 0.295738 0.304148 0.315054 0.318307 0.326832 0.329772 0.343506 0.347567 0.349453 0.357593 0.366046 0.368044 0.373067 0.375651 0.378277 0.388871 0.399701 0.404204 0.406264 0.411650 0.416739 0.424694 0.431060 0.433929 0.440884 0.448035 0.454927 0.480479 0.489305 0.498850 0.504954 0.512959 0.524187 0.544864 0.558228 0.574799 0.602753 0.610978 0.623544 0.627625 0.633322 0.638247 0.648503 0.665474 0.675655 0.685956 0.726092 0.744196 0.763570 0.766274 0.800444 0.821894 0.895729 0.904563 0.913570 0.921496 0.924754 0.932149 0.951198 0.958200 0.989830 1.018913 1.031825 1.043752 1.051978 1.080030 1.092907 1.113927 1.135833 1.151524 1.163671 1.188502 1.207695 1.228007 1.254518 1.266510 1.313108 1.323477 1.342081 1.412901 1.498562 1.499057 1.726869 22.295350 22.358842 22.521187 22.544577 22.557198 22.560340 22.593171 22.633386 22.656348 22.659090 22.680637 22.686840 22.697261 22.779878 22.783271 41.516662 29.118324 15.959813 15.954824 15.955700 15.955875 15.957119 15.955004 15.956061 15.955937 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85946 0.94345 0.92599 1.22868 1.04629 1.16168 0.44278 0.29504 0.43190 1.17435 0.81414 0.72809 0.62741 0.85751 0.90446 0.88400 0.09396 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0.75483 0.53385 0.83236 0.87617 0.89411 0.20468 0.14426 0.01315 1.17442 0.81418 0.75442 0.53278 0.93298 0.88283 0.78749 0.12658 0.03586 0.20324 0.51299 0.26087 0.51321 0.26473 0.51542 0.27178 0.51142 0.25443 0.51081 0.27160 0.51667 0.25590 0.51162 0.20542 0.51608 0.25010 0.51659 0.25289 0.48936 0.16624 0.51642 0.25970 0.51619 0.25985 0.51639 0.26083 0.51640 0.26125 0.51608 0.25750 0.51608 0.25739 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 27 28 29 30 31 32 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.467603 -0.468251 -0.206636 -0.545279 0.428412 0.509303 -0.410811 -0.384081 -0.406331 -0.423646 -0.234237 -0.226130 -0.229505 -0.226231 -0.242011 -0.244782 0.226138 0.222059 0.212801 0.234153 0.217595 0.227427 0.282961 0.233821 0.230523 0.344405 0.223882 0.223964 0.222788 0.222346 0.226424 0.226532 0.00000 3.46160156e-01 1.22017759e-01 -5.43858202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8799 0.3101 -1.3823 1.6677 -95.1203 -86.8886 -93.0751 7.5775 -0.5928 1.4951 -3.4256 4.8061 -1.3805 7.5775 -0.5928 1.4951 48.1547 10.0988 2.8362 10.1215 -32.8282 11.0109 -24.5273 -0.6433 -12.3038 14.1438 -5199.2667 -881.0593 -454.6293 134.9815 10.4698 54.1042 -40.8372 81.8482 -42.1635 -1013.1950 -986.4755 -235.7352 30.2133 38.3889 16.6452 0 -655.5266816 4.502E-9 1.811E-5 -2.546866,3.5731993,-1.0263333,5.6337109,-0.4407378,1.1115405 C01 [X(C15H16O1)] 0.3461602 0.1220178 -0.5438582 @ -0.000057474 -0.000066800 -0.000010069 -0.000008402 -0.000021982 -0.000026391 0.000038856 0.000029790 0.000051623 -0.000019740 -0.000005356 0.000034091 -0.000007793 -0.000021395 0.000015662 -0.000028475 0.000005194 0.000007572 -0.000003696 -0.000021913 0.000017092 -0.000025429 0.000009037 -0.000007383 0.000038656 0.000015819 0.000001560 0.000030288 -0.000022575 -0.000023830 0.000014900 0.000014443 -0.000008062 0.000000628 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AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,2,6,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s2;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000250129 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,2,6,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s2;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3572.inp" -scrdir="/scratch/" chk=000250129-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 000250129 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000112 0.000045 0.101681 0.030647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.057139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.8354662924 192 448 192 57 57 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 32 32 32 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 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,2,6,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s2;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.492690 0.000000 1.475557 1.553963 0.000000 3.062523 1.551956 2.603387 0.000000 2.423833 2.568020 1.525229 3.109355 0.000000 4.414211 2.544225 3.943262 1.521129 4.542962 0.000000 3.747034 3.202918 2.540632 3.841413 1.418062 5.054562 0.000000 2.734850 3.606216 2.566685 3.669454 1.415198 5.160132 2.442971 0.000000 5.533091 3.341841 4.773817 2.556090 5.136104 1.419719 5.279393 5.856020 0.000000 4.920057 3.435652 4.778654 2.559785 5.619615 1.419146 6.300355 6.150743 2.436893 0.000000 4.873607 4.497411 3.846663 4.850862 2.458854 6.022882 1.412426 2.826607 6.091664 7.336669 0.000000 4.144446 4.792220 3.862104 4.715260 2.453366 6.111832 2.818366 1.413970 6.597893 7.208984 2.443468 0.000000 6.793004 4.586254 6.084563 3.859136 6.535011 2.465359 6.631812 7.263278 1.413028 2.819773 7.421424 7.991298 0.000000 6.303025 4.655783 6.088970 3.862212 6.923087 2.465557 7.472801 7.504213 2.819962 1.413752 8.476391 8.504789 2.443267 0.000000 5.037164 5.161364 4.368218 5.226285 2.843302 6.498440 2.449300 2.454210 6.707254 7.747645 1.415007 1.413747 8.066806 8.953349 0.000000 7.126154 5.132941 6.651538 4.375093 7.319500 2.854377 7.619890 7.991972 2.450633 2.450611 8.518150 8.853322 1.414702 1.414124 9.098580 0.000000 3.436723 1.107692 2.180130 2.186769 2.834435 2.816532 2.944171 4.069522 3.130391 3.895612 4.210717 5.061229 4.332126 4.915522 5.124989 5.099600 0.000000 2.737594 1.110472 2.180368 2.188067 3.508669 2.735231 4.186430 4.510852 3.661610 3.198156 5.533913 5.782867 4.686029 4.333084 6.217400 4.969027 1.774254 0.000000 2.119350 2.168393 1.113416 3.535474 2.156198 4.709700 2.762216 3.324710 5.433271 5.491675 4.118989 4.513876 6.671523 6.719845 4.837800 7.239143 2.461337 2.473639 0.000000 3.481343 2.175561 2.865810 1.106018 2.786452 2.168766 3.332706 3.187146 2.730035 3.400950 4.096228 3.977621 4.115004 4.589438 4.377996 4.879064 2.496739 3.091818 3.847532 0.000000 2.661062 2.172952 2.778868 1.106155 3.356233 2.171919 4.392399 3.578097 3.433611 2.697221 5.361697 4.717081 4.614650 4.095610 5.501685 4.883390 3.088021 2.565611 3.795237 1.777216 0.000000 4.143184 3.111809 2.738010 4.031027 2.183392 5.039023 1.097800 3.439627 5.120278 6.275826 2.174221 3.916098 6.380903 7.343462 3.440618 7.393074 2.536180 3.964027 2.642469 3.696462 4.748952 0.000000 2.321168 3.798988 2.759402 3.722918 2.164126 5.215186 3.427630 1.093237 6.126001 5.994931 3.919662 2.188316 7.496162 7.389850 3.450105 8.052198 4.508329 4.534293 3.594394 3.452428 3.305939 4.334786 0.000000 5.606659 3.381358 4.647345 2.755169 4.726928 2.177918 4.619569 5.482206 1.097611 3.432322 5.284483 6.053041 2.177364 3.917527 5.967916 3.443147 2.927216 3.960781 5.275317 2.542082 3.763790 4.450034 5.933756 0.000000 4.475757 3.545984 4.657390 2.762334 5.623076 2.177878 6.512339 6.030791 3.432694 1.097575 7.597177 7.188966 3.917297 2.177424 7.900407 3.442668 4.260582 3.167417 5.383114 3.714170 2.476097 6.578019 5.691445 4.340529 0.000000 0.989911 2.636024 2.019511 3.310764 3.285652 4.435631 4.512007 3.720673 5.640320 4.692709 5.732893 5.132211 6.783507 6.017137 5.993528 6.948577 3.626573 2.456872 2.384458 3.984105 2.866458 4.731650 3.264979 5.872071 4.129370 0.000000 5.858902 5.225059 4.716478 5.633488 3.449128 6.657721 2.176543 3.922584 6.520623 8.020869 1.096008 3.438833 7.765446 9.065564 2.181424 8.958114 4.738812 6.234518 4.848078 4.864413 6.263725 2.498611 5.015575 5.605521 8.384080 6.670506 0.000000 4.758833 5.673261 4.740396 5.425401 3.443234 6.800801 3.914469 2.175751 7.344850 7.812806 3.438019 1.096124 8.713617 9.113242 2.178585 9.518911 6.041179 6.625656 5.439414 4.686133 5.261613 5.012187 2.519919 6.849833 7.718067 5.736504 4.346862 0.000000 7.676915 5.375934 6.841231 4.732722 7.160426 3.454851 7.063008 7.923010 2.177767 3.915941 7.731697 8.525109 1.096197 3.438022 8.439684 2.179843 4.944306 5.551267 7.373339 4.823406 5.568071 6.744565 8.263434 2.504267 5.013446 7.721535 7.934062 9.267738 0.000000 6.893291 5.481078 6.848016 4.736980 7.781945 3.454975 8.425153 8.312555 3.916156 2.178480 9.466216 9.366955 3.438196 1.096225 9.902737 2.179435 5.834556 5.015298 7.450845 5.532520 4.791538 8.305797 8.091003 5.013702 2.504182 6.493773 10.093100 9.927594 4.346195 0.000000 6.099275 6.219938 5.464073 6.199933 3.939179 7.408121 3.443226 3.447720 7.516151 8.678621 2.182502 2.182485 8.833574 9.844753 1.095878 9.918661 6.133292 7.289180 5.911776 5.280729 6.474118 4.345662 4.358649 6.713042 8.866323 7.065410 2.515800 2.513551 9.124771 10.809848 0.000000 8.193601 6.190043 7.720067 5.470945 8.399674 3.950246 8.653461 9.082790 3.444713 3.444885 9.529968 9.922365 2.182854 2.182414 10.132976 1.095873 6.106289 5.970143 8.267812 5.955140 5.959741 8.380712 9.144032 4.349015 4.348645 7.975419 9.918291 10.580867 2.514307 2.514007 10.927000 0.000000 C15H16O 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 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,2,6,5,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s2;s2;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0804118 0.2408514 0.2169266 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= 8256 NPrTT= 42000 LenC2= 7447 LenP2D= 24642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.261460433561 -655.348489929494 -0.087029495933 -655.512520077351 -0.164030147856 -655.521043439386 -0.008523362035 -655.526300405490 -0.005256966104 -655.526622649968 -0.000322244478 -655.526647245703 -0.000024595735 -655.526649771992 -0.000002526289 -655.526687635862 -0.000037863871 -655.526687683962 -0.000000048100 -655.526687822472 -0.000000138509 -655.526687920077 -0.000000097605 -655.526687923305 -0.000000003228 -655.526687923390 -0.000000000085 -655.526687923410 -0.000000000021 -655.526687923423 -0.000000000012 -655.526687923 16 6.520061628418e+02 -3.491723890547e+03 1.200355573489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256555. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 2.86D+02 7.37D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 6.52D+01 1.87D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 2.56D-01 6.48D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 3.48D-05 8.02D-04. 58 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 1.68D-08 1.26D-05. 3 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 1.44D-12 8.92D-08. 3 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 6.70D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.377 -17.787 157.691 -16.205 -14.756 116.430 304.926 -42.060 318.396 -41.374 -49.787 223.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.800S 2018-02-10T20:55:10.000+01:00 -18.76395 -9.95948 -9.91133 -9.91078 -9.90423 -9.90364 -9.90349 -9.90337 -9.90314 -9.90205 -9.90194 -9.90148 -9.90070 -9.89994 -9.89567 -9.89393 -0.93253 -0.77525 -0.77257 -0.72307 -0.69195 -0.66958 -0.66948 -0.65721 -0.60810 -0.56053 -0.54209 -0.54157 -0.52107 -0.51001 -0.45877 -0.45620 -0.44727 -0.41856 -0.41438 -0.40231 -0.39083 -0.38815 -0.38328 -0.36907 -0.36770 -0.35968 -0.34778 -0.33976 -0.31586 -0.31366 -0.30761 -0.30116 -0.29405 -0.29225 -0.28645 -0.27378 -0.23099 -0.22211 -0.22085 -0.21953 -0.20660 -0.03722 -0.03462 -0.03283 -0.02971 0.03709 0.08361 0.09402 0.09480 0.09712 0.10342 0.11524 0.11799 0.13188 0.13548 0.13833 0.14204 0.14518 0.15309 0.16045 0.16510 0.17050 0.17272 0.18047 0.18696 0.19970 0.20494 0.21680 0.22216 0.23324 0.23836 0.24915 0.26566 0.27026 0.27997 0.28305 0.29008 0.29573 0.30414 0.31506 0.31832 0.32684 0.32977 0.34349 0.34756 0.34943 0.35760 0.36604 0.36805 0.37304 0.37566 0.37828 0.38886 0.39962 0.40424 0.40628 0.41168 0.41671 0.42464 0.43103 0.43394 0.44089 0.44804 0.45493 0.48048 0.48931 0.49885 0.50495 0.51295 0.52416 0.54487 0.55823 0.57481 0.60275 0.61099 0.62354 0.62763 0.63332 0.63827 0.64852 0.66549 0.67561 0.68599 0.72608 0.74420 0.76360 0.76631 0.80044 0.82187 0.89574 0.90457 0.91357 0.92150 0.92476 0.93214 0.95121 0.95821 0.98984 1.01891 1.03186 1.04374 1.05196 1.08005 1.09289 1.11392 1.13583 1.15154 1.16367 1.18851 1.20770 1.22800 1.25452 1.26650 1.31309 1.32347 1.34209 1.41290 1.49857 1.49904 1.72686 22.29535 22.35884 22.52119 22.54457 22.55720 22.56032 22.59317 22.63339 22.65634 22.65909 22.68064 22.68682 22.69728 22.77988 22.78326 41.51668 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 27 28 29 30 31 32 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.467692 -0.468167 -0.206433 -0.545238 0.428187 0.509468 -0.411045 -0.383950 -0.406473 -0.423608 -0.234102 -0.226196 -0.229532 -0.226298 -0.242042 -0.244746 0.226122 0.222037 0.212802 0.234115 0.217554 0.227554 0.282911 0.233842 0.230515 0.344410 0.223861 0.224002 0.222797 0.222372 0.226458 0.226518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.123282 -0.020008 0.006369 -0.093570 0.428187 0.509468 -0.183491 -0.101039 -0.172631 -0.193093 -0.010241 -0.002194 -0.006736 -0.003927 -0.015584 -0.018228 0.00000 -3.65912965e-01 3.57622900e-02 5.43186584e-01 1.92377148e+02 -1.77865626e+01 1.57691336e+02 -1.62054434e+01 -1.47562249e+01 1.16430206e+02 -10.0847 -0.0005 0.0003 0.0008 4.7817 13.7961 21.8324 27.5768 33.0732 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1813 27.5163 32.7308 62.5856 87.4093 144.2245 180.6630 218.8242 266.9423 285.0267 311.2239 344.1116 399.0245 403.6647 404.8586 477.5994 496.1612 514.9084 577.8369 617.0419 617.6539 664.0402 705.0858 707.2208 740.7946 759.6301 774.9912 797.0520 834.9340 853.3168 857.2741 886.9137 918.1994 926.4432 974.8120 978.8795 986.4856 989.6891 989.7466 993.2970 999.2959 1019.1265 1026.0704 1028.2183 1065.3695 1079.2076 1092.6949 1143.5936 1153.7832 1171.1239 1171.5164 1185.2484 1186.6169 1217.7106 1218.2329 1241.0577 1273.5237 1303.5270 1320.7494 1325.8486 1357.9636 1381.6025 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