Gaussian 09 GINC-KIMIK2025 CBGUSER 000273041 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:11,15,14,8,9,10,6,7,13,12,5,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:32OO1OO1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s1s2s7;s3s4s10;s1;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26675.inp" -scrdir="/scratch/" chk=000273041.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 000273041 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 12 13 15 13 6 7 11 8 10 16 9 12 17 9 18 19 20 21 13 22 23 24 25 26 27 28 29 30 31 32 1.3772 1.4523 1.207 1.3802 1.4516 1.2103 1.5077 1.4982 1.4882 1.5467 1.5422 1.1157 1.5471 1.5313 1.1187 1.5352 1.103 1.1085 1.1065 1.1023 1.494 1.1235 1.1144 1.1035 1.1034 1.1 1.0943 1.0944 1.0952 1.0947 1.0941 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 12 13 6 6 7 5 5 5 8 8 10 5 5 5 9 9 12 6 6 6 9 9 18 7 7 7 8 8 20 6 6 6 13 13 22 5 5 5 24 24 25 1 1 2 3 3 4 1 1 1 27 27 28 3 3 3 30 30 31 1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 11 11 8 10 16 10 16 16 9 12 17 12 17 17 9 18 19 18 19 19 8 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 2 7 7 4 10 10 27 28 29 28 29 29 30 31 32 31 32 32 117.1883 117.0213 106.9454 112.9587 112.4233 106.9553 106.2992 111.0962 112.6456 110.7863 108.9739 108.8987 104.7685 112.3305 110.5601 111.2699 108.8291 106.1605 110.5548 111.4328 111.2608 111.9928 105.5332 105.9369 111.5633 110.934 110.6383 111.5846 106.2744 112.492 110.0039 109.9503 109.2751 111.2516 103.4901 109.079 108.6181 114.9528 106.7281 108.6041 108.5498 122.0488 107.5062 130.4213 121.2854 108.4511 130.2625 108.4631 102.9276 110.3684 111.9563 110.7528 112.0556 102.8279 108.6513 110.3748 111.9087 112.0415 110.7252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 10 10 10 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 12 12 12 17 17 17 5 5 9 9 17 17 6 6 6 18 18 18 19 19 19 6 6 22 22 23 23 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 2 7 27 28 29 4 10 30 31 32 8 10 16 8 10 16 9 12 17 9 12 17 24 25 26 24 25 26 9 18 19 9 18 19 9 18 19 13 22 23 13 22 23 13 22 23 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 7 20 21 7 20 21 7 20 21 3 4 3 4 3 4 -3.4998 178.0993 -76.1468 165.0973 45.3492 2.6568 -177.0208 -165.9869 75.2787 -46.3079 -22.2218 98.3442 -143.2382 101.9819 -137.4521 -19.0345 13.8628 -104.4401 137.583 -110.6682 131.0289 13.052 178.3897 62.4198 -59.3842 -60.4636 -176.4335 61.7625 22.1215 -98.6664 144.304 -94.3089 144.9031 27.8736 143.3343 22.5464 -94.4832 176.4236 -61.5064 51.8374 -66.7551 55.3149 168.6587 56.6162 178.6862 -67.97 -0.0527 -120.5161 121.2027 114.5408 -5.9227 -124.2039 -124.401 115.1356 -3.1456 -111.2011 70.5794 131.6292 -46.5904 9.1329 -169.0867 -13.3674 107.6957 -134.2023 106.9637 -131.9732 -13.8712 -135.1931 -14.1299 103.972 -139.3458 41.0152 98.1724 -81.4665 -15.4787 164.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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= 7750 NPrTT= 39147 LenC2= 7085 LenP2D= 23471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.65D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00059 0.00219 0.00304 0.00313 0.00403 0.00518 0.00810 0.00994 0.02014 0.02069 0.02531 0.02961 0.03720 0.04108 0.04234 0.04452 0.04718 0.04975 0.05247 0.05270 0.05495 0.05705 0.06099 0.06417 0.06816 0.06878 0.06885 0.07291 0.07418 0.09395 0.09724 0.10159 0.10175 0.10540 0.10646 0.11803 0.13205 0.13980 0.15911 0.15953 0.15999 0.16010 0.16018 0.16034 0.16052 0.16135 0.16391 0.17201 0.19415 0.19649 0.23039 0.23706 0.24786 0.24959 0.25140 0.25635 0.26328 0.26895 0.27340 0.28280 0.28603 0.29216 0.30873 0.31419 0.31718 0.31986 0.32104 0.32603 0.32912 0.32999 0.33293 0.33354 0.33370 0.33445 0.33714 0.33785 0.34214 0.34230 0.34286 0.34307 0.34332 0.34369 0.35251 0.38004 0.39201 0.48024 0.49451 0.87207 0.99584 RFO step: Lambda=-4.97165463D-09. 1 2 0.00082251 0.00000075 0.00000057 0.00000006 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 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 A56 A57 A58 A59 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 2.64784 2.80465 2.36342 2.64460 2.80374 2.37001 2.82598 2.81531 2.77794 2.93643 2.92574 2.09463 2.92113 2.89910 2.10465 2.92344 2.08924 2.08364 2.08711 2.08370 2.86837 2.08886 2.09188 2.08566 2.08755 2.11323 2.08427 2.07683 2.08423 2.07660 2.08446 2.08457 2.01691 2.01957 1.92834 2.04615 2.03052 1.82835 1.92011 1.92164 1.98046 1.92425 1.88865 1.82870 1.89687 1.94432 1.95845 1.94453 1.89074 1.80939 1.91345 1.96495 1.92628 1.97489 1.87482 1.80064 1.90533 1.95272 1.94544 1.97382 1.88509 1.97355 1.93315 1.90968 1.91233 1.89092 1.83888 1.91378 1.91919 1.97719 1.88233 1.88321 1.88544 2.14292 1.92323 2.21653 2.13868 1.93189 2.21256 1.92322 1.83076 1.92306 1.94186 1.90359 1.94069 1.82808 1.92528 1.92543 1.94041 1.94070 1.90331 -0.02731 3.08221 -1.05915 3.13240 1.04224 -0.00890 3.12207 -3.14158 1.05218 -1.05172 -0.13844 1.99604 -2.20711 2.24341 -1.90530 0.17473 -0.25890 -2.35548 1.84582 -2.64819 1.53842 -0.54346 3.03900 0.97212 -1.13940 -0.90629 -2.97317 1.19850 0.47864 -1.57813 2.61918 -1.61602 2.61039 0.52451 2.54555 0.48879 -1.59709 2.96486 -1.16414 0.85556 -1.27661 0.87758 2.89728 0.86478 3.01896 -1.24452 0.55002 -1.52053 2.67712 2.60506 0.53451 -1.55102 -1.55457 2.65807 0.57253 -1.55365 1.55419 2.71547 -0.45988 0.56145 -2.61390 -0.63225 1.41017 -2.74507 1.41559 -2.82518 -0.69724 -2.76619 -0.72377 1.40417 3.02821 -0.12456 0.86259 -2.29018 -1.13506 1.99535 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00028 0.00021 0.00024 0.00022 0.00017 0.00019 0.00017 0.00023 0.00025 0.00023 -0.00010 -0.00008 -0.00007 -0.00005 -0.00010 -0.00008 -0.00014 -0.00017 -0.00016 -0.00016 -0.00019 -0.00018 -0.00018 -0.00021 -0.00020 0.00001 0.00004 -0.00002 0.00001 0.00009 0.00012 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00001 0.00007 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00003 -0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00007 -0.00004 -0.00002 0.00000 -0.00005 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00007 0.00012 -0.00003 0.00002 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00066 -0.00063 -0.00066 -0.00012 -0.00015 0.00029 0.00029 0.00030 0.00014 0.00012 0.00013 0.00006 0.00004 0.00005 -0.00025 -0.00025 -0.00027 -0.00021 -0.00021 -0.00023 0.00006 0.00007 0.00004 -0.00002 -0.00001 -0.00004 0.00003 0.00008 0.00003 0.00002 0.00007 0.00002 0.00004 0.00009 0.00004 -0.00061 -0.00054 -0.00054 -0.00063 -0.00056 -0.00056 -0.00063 -0.00056 -0.00056 0.00026 0.00028 0.00028 0.00024 0.00026 0.00026 0.00027 0.00029 0.00029 0.00001 0.00002 0.00004 0.00006 0.00003 0.00004 -0.00018 -0.00022 -0.00021 -0.00021 -0.00025 -0.00024 -0.00025 -0.00028 -0.00028 -0.00167 -0.00170 -0.00179 -0.00182 -0.00176 -0.00178 2.64784 2.80464 2.36342 2.64461 2.80374 2.37001 2.82604 2.81532 2.77802 2.93643 2.92572 2.09460 2.92110 2.89909 2.10466 2.92341 2.08926 2.08366 2.08711 2.08371 2.86840 2.08886 2.09189 2.08566 2.08754 2.11321 2.08428 2.07683 2.08423 2.07661 2.08446 2.08457 2.01687 2.01956 1.92830 2.04618 2.03047 1.82832 1.92015 1.92165 1.98044 1.92427 1.88864 1.82867 1.89686 1.94433 1.95847 1.94452 1.89076 1.80938 1.91345 1.96502 1.92625 1.97487 1.87483 1.80060 1.90531 1.95276 1.94545 1.97385 1.88508 1.97348 1.93326 1.90965 1.91235 1.89092 1.83884 1.91373 1.91919 1.97717 1.88235 1.88323 1.88547 2.14293 1.92323 2.21652 2.13868 1.93193 2.21252 1.92320 1.83076 1.92308 1.94185 1.90358 1.94071 1.82810 1.92528 1.92545 1.94040 1.94069 1.90330 -0.02727 3.08227 -1.05980 3.13177 1.04158 -0.00902 3.12192 -3.14129 1.05247 -1.05143 -0.13829 1.99616 -2.20698 2.24347 -1.90526 0.17478 -0.25915 -2.35574 1.84555 -2.64840 1.53821 -0.54369 3.03906 0.97219 -1.13936 -0.90631 -2.97317 1.19846 0.47867 -1.57805 2.61921 -1.61601 2.61046 0.52453 2.54559 0.48887 -1.59705 2.96425 -1.16468 0.85503 -1.27724 0.87702 2.89672 0.86415 3.01840 -1.24508 0.55028 -1.52025 2.67740 2.60530 0.53477 -1.55077 -1.55430 2.65836 0.57282 -1.55364 1.55421 2.71552 -0.45982 0.56148 -2.61386 -0.63243 1.40995 -2.74528 1.41537 -2.82543 -0.69748 -2.76644 -0.72406 1.40390 3.02654 -0.12626 0.86080 -2.29200 -1.13682 1.99356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.005776 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.874019e-09 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 12 13 15 13 6 7 11 8 10 16 9 12 17 9 18 19 20 21 13 22 23 24 25 26 27 28 29 30 31 32 1.4012 1.4842 1.2507 1.3995 1.4837 1.2542 1.4954 1.4898 1.47 1.5539 1.5482 1.1084 1.5458 1.5341 1.1137 1.547 1.1056 1.1026 1.1044 1.1026 1.5179 1.1054 1.107 1.1037 1.1047 1.1183 1.103 1.099 1.1029 1.0989 1.103 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 12 13 6 6 7 5 5 5 8 8 10 5 5 5 9 9 12 6 6 6 9 9 18 7 7 7 8 8 20 6 6 6 13 13 22 5 5 5 24 24 25 1 1 2 3 3 4 1 1 1 27 27 28 3 3 3 30 30 31 1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 11 11 8 10 16 10 16 16 9 12 17 12 17 17 9 18 19 18 19 19 8 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 2 7 7 4 10 10 27 28 29 28 29 29 30 31 32 31 32 32 115.5602 115.7127 110.4858 117.2355 116.34 104.7566 110.0144 110.102 113.4718 110.2513 108.2117 104.7767 108.6828 111.4011 112.2111 111.4132 108.3313 103.6703 109.6329 112.5831 110.3679 113.153 107.4194 103.1692 109.1671 111.8826 111.4655 113.0918 108.0076 113.076 110.7611 109.4165 109.5685 108.3418 105.3601 109.6514 109.9616 113.2845 107.8497 107.8997 108.0275 122.7801 110.1931 126.9978 122.5373 110.6892 126.7703 110.1923 104.8949 110.183 111.2605 109.0675 111.1934 104.7412 110.3103 110.3189 111.1772 111.1939 109.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 10 10 10 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 12 12 12 17 17 17 5 5 9 9 17 17 6 6 6 18 18 18 19 19 19 6 6 22 22 23 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 2 7 27 28 29 4 10 30 31 32 8 10 16 8 10 16 9 12 17 9 12 17 24 25 26 24 25 26 9 18 19 9 18 19 9 18 19 13 22 23 13 22 23 13 22 23 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 7 20 21 7 20 21 7 20 21 3 4 3 4 3 -1.5648 176.5979 -60.6846 179.4734 59.7157 -0.5099 178.8812 -179.9991 60.2853 -60.2593 -7.9318 114.3649 -126.4583 128.5379 -109.1655 10.0113 -14.834 -134.9593 105.758 -151.7299 88.1448 -31.138 174.1219 55.6985 -65.2826 -51.9266 -170.35 68.6688 27.4241 -90.42 150.0679 -92.5914 149.5645 30.0525 145.8495 28.0054 -91.5067 169.874 -66.7005 49.0201 -73.1441 50.2814 166.002 49.5482 172.9737 -71.3057 31.5139 -87.12 153.3877 149.2592 30.6254 -88.867 -89.0701 152.2961 32.8037 -89.0175 89.0483 155.5852 -26.349 32.1687 -149.7655 -36.225 80.7967 -157.2809 81.1071 -161.8712 -39.9487 -158.4909 -41.4692 80.4532 173.5038 -7.1369 49.4229 -131.2178 -65.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:11,15,14,8,9,10,6,7,13,12,5,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:32OO1OO1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s1s2s7;s3s4s10;s1;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262289 0.000000 6.862246 5.044943 0.000000 6.772019 5.011324 2.259381 0.000000 3.258445 3.053794 4.670230 4.453860 0.000000 4.442229 3.524036 3.595785 3.018680 1.507670 0.000000 2.347466 2.489766 5.573906 4.997527 1.498177 2.415424 0.000000 4.686928 3.776427 4.448252 3.058084 2.454640 1.546653 2.460671 0.000000 3.542094 3.045918 5.487925 4.315599 2.477843 2.463895 1.547145 1.535215 0.000000 4.699731 3.147440 2.332892 2.456452 2.440600 1.542192 3.242131 2.570461 3.332976 0.000000 4.031809 4.422279 5.658229 5.474509 1.488238 2.497671 2.482008 3.369863 3.470731 3.662381 0.000000 1.377233 1.207036 5.611812 5.409204 2.399832 3.279799 1.531341 3.503655 2.530365 3.428182 3.576686 0.000000 6.105473 4.340720 1.380224 1.210297 3.797680 2.524539 4.536924 3.118922 4.228561 1.494017 4.875213 4.779507 0.000000 1.452317 2.695676 7.470575 7.638024 4.491153 5.595932 3.718899 5.912349 4.794197 5.534938 5.314829 2.415331 6.891586 0.000000 8.246581 6.328241 1.451564 2.681267 6.042729 4.840085 6.900548 5.477257 6.626276 3.695106 6.983044 6.964039 2.415059 8.823227 0.000000 5.374006 4.598209 3.655404 3.155518 2.174593 1.115730 3.321304 2.204949 3.368438 2.177641 2.542334 4.308013 2.747532 6.554096 4.774058 0.000000 2.328268 3.321437 6.627919 6.021854 2.183917 3.307002 1.118664 3.262363 2.213765 4.298449 2.528705 2.168451 5.597275 3.778492 7.963190 4.031944 0.000000 5.446840 4.812981 5.121255 3.557529 3.037974 2.192432 3.119590 1.103022 2.191262 3.447786 3.508790 4.393818 3.811601 6.764204 6.032433 2.364983 3.647981 0.000000 5.351514 4.031399 4.079796 2.318046 3.358600 2.207690 3.328777 1.108507 2.204606 2.640756 4.401619 4.065183 2.701173 6.436346 4.910356 2.798678 4.220296 1.760773 0.000000 3.597062 2.681951 5.536971 4.346783 3.240111 3.124655 2.208238 2.186017 1.106487 3.542676 4.427965 2.527382 4.311095 4.614957 6.603375 4.132022 2.936799 2.993179 2.354073 0.000000 4.030364 3.973272 6.486451 5.124913 3.235362 3.317097 2.197116 2.194757 1.102277 4.372269 3.875400 3.304479 5.184623 5.331979 7.569180 4.039206 2.347514 2.353779 2.857581 1.767177 0.000000 4.092245 2.202244 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2.167562 2.571084 4.519642 2.710861 6.563908 5.072426 0.000000 2.470055 3.300637 6.733428 5.903184 2.161204 3.111424 1.113732 2.933564 2.210651 4.393681 2.639478 2.160729 5.614976 3.936824 8.015632 3.627687 0.000000 5.194190 5.000727 5.247424 3.723769 2.918309 2.188908 2.841472 1.105580 2.192287 3.480369 3.776169 4.326474 3.949803 6.614675 6.169411 2.363304 2.935093 0.000000 5.763480 4.821792 3.942725 2.881225 3.352722 2.224021 3.402089 1.102616 2.224947 2.697984 4.585450 4.577471 2.878336 7.012280 4.827035 2.783493 3.987300 1.779870 0.000000 3.963641 2.492832 4.945165 4.836533 2.872136 2.866148 2.174940 2.205346 1.104449 3.204629 4.305315 2.597582 4.230375 4.956758 6.196640 3.921956 3.072146 3.100374 2.491888 0.000000 4.102560 3.471401 6.225416 5.483510 3.349329 3.411873 2.208133 2.224218 1.102648 4.356907 4.517132 3.072712 5.244124 5.300451 7.350671 4.194164 2.433945 2.465963 2.745572 1.785664 0.000000 5.101149 3.743330 2.588693 3.230565 2.811684 2.198222 3.438429 2.786647 3.050710 1.105378 4.060022 3.895229 2.156321 5.993448 4.018666 3.092760 4.476059 3.843520 2.765716 2.595517 4.085161 0.000000 5.289408 4.579019 2.688775 3.135522 2.652500 2.182183 3.895487 3.526499 4.077851 1.106976 3.320523 4.425321 2.141689 6.195424 4.072224 2.571674 4.772859 4.332245 3.777828 3.968502 5.171222 1.759402 0.000000 2.643000 4.013477 6.619106 6.140135 2.114315 3.460694 2.722575 4.404424 4.173644 4.317955 1.103683 2.984886 5.659066 3.720749 7.967334 3.652301 2.739441 4.610858 5.417356 4.672784 4.882653 4.678753 4.022153 0.000000 4.214274 4.919369 5.440112 4.876442 2.118981 2.774655 3.447453 4.140923 4.497521 3.390046 1.104685 4.097714 4.475073 5.281812 6.666269 2.590136 3.715160 4.384799 4.984049 4.953242 5.393701 4.097731 2.910853 1.784904 0.000000 3.896296 5.026213 6.395862 5.304856 2.170520 2.902157 2.908739 3.710675 4.002891 4.159688 1.118273 3.922517 5.189715 5.225954 7.567351 2.634433 2.639575 3.545998 4.731581 4.797645 4.612967 4.805404 4.124805 1.796477 1.798743 0.000000 2.132903 2.733800 8.069006 8.477340 4.472587 5.825819 4.123355 6.348228 5.265930 6.075801 4.638006 2.736065 7.585051 1.102950 9.552573 6.584859 4.505104 6.943335 7.140270 5.095303 5.774772 5.698356 5.796814 3.811255 5.149986 5.468151 0.000000 2.061328 3.799628 9.330146 9.352784 5.039985 6.505153 4.467535 6.882984 5.773022 7.124157 4.892509 3.321648 8.634373 1.099009 10.801641 7.121449 4.392785 7.223326 7.816017 5.897292 6.049132 6.899664 6.924987 3.905768 5.591577 5.418598 1.817524 0.000000 2.132767 2.701686 8.876452 9.083112 5.043303 6.339874 4.156154 6.437505 5.085604 6.812776 5.412709 2.728884 8.291523 1.102925 10.338104 7.172268 4.325856 6.926345 7.216610 4.960128 5.253622 6.332300 6.803725 4.660469 6.182457 6.027751 1.796592 1.816775 0.000000 9.565333 8.128545 2.058777 3.797184 6.949810 5.820368 7.843627 6.336136 7.208230 4.457844 7.817860 8.408647 3.319373 10.365090 1.098890 5.993388 8.772939 7.106756 5.677901 6.765873 8.072225 4.520288 4.623774 8.623737 7.362993 8.397354 9.878211 11.252014 10.722806 0.000000 9.305752 7.957359 2.134038 2.715317 6.517766 5.168992 7.272030 5.346440 6.416310 4.137722 7.468649 8.095289 2.736083 10.295901 1.103049 5.261978 8.087785 5.960701 4.524247 6.135602 7.140666 4.312438 4.677468 8.390135 7.178206 7.853473 9.993570 11.173858 10.609299 1.816603 0.000000 9.409084 8.350816 2.134191 2.721305 6.476695 5.214660 7.535138 5.852160 7.014749 4.125724 7.126195 8.359702 2.736055 10.385872 1.103107 5.058588 8.315857 6.408138 5.296462 6.848207 7.882439 4.615150 4.280657 8.057043 6.589119 7.524475 9.995591 11.168078 10.868187 1.816833 1.796646 0.000000 1.2485229 0.2529229 0.2453504 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= 182 182 182 182 182 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 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 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 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= 7750 NPrTT= 39147 LenC2= 6981 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -745.622642726144 -745.725152559146 -0.102509833001 -745.808210837507 -0.083058278361 -745.305699272784 0.502511564722 -745.899538956347 -0.593839683563 -745.932722454343 -0.033183497996 -745.946356834035 -0.013634379692 -745.946621085534 -0.000264251499 -745.946626601712 -0.000005516178 -745.946630847159 -0.000004245447 -745.946710080351 -0.000079233192 -745.946710430899 -0.000000350548 -745.946710306815 0.000000124084 -745.946710478871 -0.000000172057 -745.946710484694 -0.000000005823 -745.946710484914 -0.000000000220 -745.946710484948 -0.000000000034 -745.946710484935 0.000000000013 -745.946710485 18 7.432068998136e+02 -3.887381768816e+03 1.327198765734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74535807e-01 5.58339789e-01 -2.01083911e-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 8 8 8 7 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 1 0.010290815 0.010578424 -0.011903092 -0.038424607 -0.036882320 0.044517650 0.005672189 0.012847760 0.014533050 -0.025148476 -0.040701353 -0.050167065 -0.002978964 0.009159728 -0.021223072 0.000525546 0.000077704 0.008300317 0.003753245 -0.003024279 0.006716144 -0.011628564 -0.005929491 -0.007542600 0.003251216 -0.010132560 -0.005150912 0.012591898 -0.000406715 0.007652543 0.001714262 0.003918526 0.013507826 0.034639777 0.030349411 -0.049791298 0.022187686 0.032635647 0.041817191 0.006420653 0.000363825 0.001045030 -0.003974708 0.003220548 0.004071746 0.006441834 -0.001417220 0.003178267 -0.008344467 -0.000387210 0.008246888 0.001330941 0.002470804 -0.001625143 0.002159426 0.004551457 -0.000123917 0.000420229 0.002259107 0.001118685 0.000519006 0.000692759 -0.000890625 -0.005396070 0.004460683 -0.006693488 -0.004750379 -0.004489032 -0.006753025 0.000790410 -0.000210857 -0.000601375 -0.000852773 0.000487383 -0.000686540 -0.000809741 -0.002134046 -0.009128441 0.000824028 0.001240314 0.007408963 0.004777565 -0.000583481 0.005222895 0.000184747 -0.004209616 0.003870320 -0.006511096 -0.001329145 0.002514079 -0.004799526 -0.006096420 0.001637086 -0.004876101 -0.001380336 -0.003078087 0.050167065 0.014665312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.966063965753 -745.966162404749 -0.000098438996 -745.966162559583 -0.000000154833 -745.966218328819 -0.000055769236 -745.966210135292 0.000008193527 -745.966219105086 -0.000008969794 -745.966219405916 -0.000000300830 -745.966219462663 -0.000000056747 -745.966219463731 -0.000000001068 -745.966219464028 -0.000000000297 -745.966219464058 -0.000000000030 -745.966219464063 -0.000000000005 -745.966219464 12 7.424803602097e+02 -3.829906323718e+03 1.298819996810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85925 0.95377 0.89350 1.03833 1.20162 1.16844 0.22706 0.41306 0.38685 1.13253 0.85915 0.97752 0.85043 1.23585 1.05835 1.08270 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0.75135 0.67182 0.67449 0.97354 0.98125 0.06208 0.20126 0.20276 0.51610 0.24172 0.51302 0.25536 0.51515 0.26754 0.51355 0.24610 0.51007 0.23783 0.51438 0.24922 0.50571 0.22215 0.50489 0.23392 0.51138 0.23818 0.51356 0.26351 0.50989 0.29120 0.50980 0.24784 0.51330 0.25492 0.50978 0.24766 0.51306 0.25301 0.51007 0.24946 0.51012 0.25024 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 O O O N 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 H -0.274302 -0.234059 -0.262058 -0.247307 -0.171657 -0.033169 -0.130465 -0.472754 -0.520746 -0.536537 -0.650794 0.254649 0.236269 -0.506128 -0.507245 0.242174 0.231625 0.217307 0.240359 0.252095 0.236391 0.272145 0.261186 0.250441 0.222928 0.198912 0.242361 0.231778 0.242560 0.233928 0.240470 0.239642 0.00000 2.95201675e-01 4.18754842e-01 -1.02090927e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7503 1.0644 -0.0259 1.3025 -73.5284 -88.9714 -91.1230 6.0150 -6.5711 4.4241 11.0125 -4.4304 -6.5821 6.0150 -6.5711 4.4241 12.3876 34.5046 -3.4482 -9.4154 0.6793 69.1091 9.6813 12.1544 -5.3755 10.0377 -3692.6753 -605.8705 -667.2288 56.9826 -25.9076 -38.1293 35.4824 65.7696 29.6171 -852.5865 -852.9528 -218.0629 28.0279 9.5374 -1.4899 0 -745.9662195 3.946E-9 7.776E-6 8.1875472,-3.2939209,-4.8936263,4.4720285,-4.8854884,3.2892009 C01 [X(C10H17N1O4)] 0.2952017 0.4187548 -0.0102091 @ 0.000004736 0.000013303 0.000004778 -0.000002394 0.000003472 0.000005826 -0.000006256 0.000004369 -0.000006179 -0.000007803 -0.000002718 -0.000013659 -0.000005521 -0.000004655 0.000011542 -0.000026674 -0.000014307 -0.000001791 0.000011383 -0.000020395 -0.000001565 0.000004190 -0.000002210 0.000007903 0.000004589 0.000005597 0.000003529 0.000015376 0.000010321 -0.000017914 0.000011518 0.000032053 -0.000017471 -0.000004413 0.000005865 0.000002730 -0.000001214 -0.000004434 0.000009916 -0.000005680 0.000000990 0.000001633 0.000003893 -0.000002194 -0.000008476 0.000003363 -0.000007852 -0.000001245 0.000000104 -0.000000272 0.000001799 0.000007257 -0.000004798 -0.000001487 0.000005556 -0.000006135 -0.000001449 0.000001367 0.000000182 0.000007869 0.000002913 -0.000004956 0.000005934 -0.000002686 -0.000000477 0.000005935 0.000000618 -0.000003493 -0.000000415 -0.000001268 -0.000003766 -0.000000082 0.000000238 -0.000003350 -0.000004747 0.000000447 -0.000008538 0.000002249 -0.000002975 0.000008302 0.000004466 -0.000001130 0.000005839 0.000004039 -0.000001701 0.000005348 0.000010481 -0.000004441 0.000001830 -0.000003473 -0.000000799 -0.000000651 -0.000004549 -0.000002594 -0.000002270 -0.000006127 198.11129999999991 AuxInfo=1/0/N:11,15,14,8,9,10,6,7,13,12,5,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:32OO1OO1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s1s2s7;s3s4s10;s1;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000273041 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:11,15,14,8,9,10,6,7,13,12,5,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:32OO1OO1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s1s2s7;s3s4s10;s1;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27984.inp" -scrdir="/scratch/" chk=000273041-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 000273041 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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| 0.000255 0.000061 0.174974 0.030351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.6398090452 184 428 184 58 58 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 0 198.11129999999991 AuxInfo=1/0/N:11,15,14,8,9,10,6,7,13,12,5,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:32OO1OO1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s1s2s7;s3s4s10;s1;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329168 0.000000 7.582172 6.307720 0.000000 7.426901 6.646206 2.327963 0.000000 3.143668 3.253050 4.893484 4.364907 0.000000 4.553887 4.177028 3.782635 2.909740 1.495444 0.000000 2.408504 2.495406 5.816111 5.277758 1.489800 2.452608 0.000000 4.824935 4.232091 4.425391 3.324978 2.415515 1.553892 2.423300 0.000000 3.738437 2.954177 5.289873 4.698787 2.404939 2.438048 1.545797 1.547015 0.000000 5.296728 4.388626 2.400708 2.481115 2.493641 1.548237 3.496405 2.593851 3.301743 0.000000 3.343071 4.250485 5.803504 5.110634 1.470026 2.531692 2.514739 3.603841 3.724365 3.514654 0.000000 1.401175 1.250670 6.451571 6.394966 2.457102 3.636572 1.534140 3.755710 2.556561 4.246366 3.264790 0.000000 6.776704 5.790002 1.399463 1.254156 3.851827 2.557963 4.809217 3.233630 4.317557 1.517874 4.738435 5.693987 0.000000 1.484155 2.733999 8.472709 8.620383 4.425396 5.826317 3.784857 6.151573 4.968140 6.330477 4.572468 2.441413 7.840832 0.000000 9.025890 7.740175 1.483673 2.732066 6.239760 4.996719 7.154674 5.482706 6.503193 3.775236 7.085855 7.881975 2.441612 9.948222 0.000000 5.242152 5.191153 4.048431 2.676411 2.145782 1.108430 3.241456 2.198990 3.351549 2.167562 2.571084 4.519642 2.710860 6.563908 5.072426 0.000000 2.470056 3.300637 6.733428 5.903184 2.161204 3.111424 1.113732 2.933564 2.210651 4.393680 2.639479 2.160729 5.614976 3.936824 8.015632 3.627688 0.000000 5.194190 5.000727 5.247424 3.723769 2.918308 2.188909 2.841471 1.105579 2.192287 3.480368 3.776169 4.326473 3.949803 6.614674 6.169411 2.363305 2.935093 0.000000 5.763479 4.821792 3.942725 2.881224 3.352721 2.224021 3.402088 1.102616 2.224947 2.697983 4.585450 4.577470 2.878336 7.012280 4.827035 2.783493 3.987299 1.779869 0.000000 3.963640 2.492832 4.945165 4.836532 2.872136 2.866148 2.174940 2.205347 1.104448 3.204628 4.305315 2.597581 4.230376 4.956757 6.196641 3.921956 3.072145 3.100373 2.491888 0.000000 4.102560 3.471402 6.225416 5.483510 3.349329 3.411874 2.208133 2.224218 1.102648 4.356907 4.517133 3.072712 5.244124 5.300451 7.350671 4.194165 2.433945 2.465963 2.745571 1.785664 0.000000 5.101149 3.743330 2.588693 3.230564 2.811683 2.198222 3.438429 2.786647 3.050710 1.105378 4.060022 3.895229 2.156321 5.993448 4.018666 3.092760 4.476060 3.843520 2.765716 2.595518 4.085162 0.000000 5.289408 4.579019 2.688775 3.135521 2.652499 2.182183 3.895488 3.526499 4.077851 1.106976 3.320522 4.425321 2.141689 6.195424 4.072224 2.571674 4.772860 4.332245 3.777828 3.968502 5.171223 1.759402 0.000000 2.643000 4.013476 6.619106 6.140134 2.114316 3.460694 2.722575 4.404424 4.173644 4.317955 1.103683 2.984886 5.659066 3.720749 7.967333 3.652301 2.739441 4.610857 5.417355 4.672784 4.882653 4.678753 4.022153 0.000000 4.214274 4.919369 5.440112 4.876441 2.118981 2.774655 3.447452 4.140923 4.497520 3.390046 1.104685 4.097714 4.475073 5.281812 6.666268 2.590136 3.715160 4.384798 4.984048 4.953242 5.393701 4.097731 2.910853 1.784904 0.000000 3.896297 5.026212 6.395862 5.304855 2.170521 2.902157 2.908739 3.710675 4.002891 4.159688 1.118273 3.922517 5.189715 5.225954 7.567350 2.634433 2.639575 3.545997 4.731581 4.797645 4.612966 4.805403 4.124805 1.796477 1.798743 0.000000 2.132902 2.733799 8.069006 8.477339 4.472587 5.825818 4.123355 6.348227 5.265930 6.075801 4.638006 2.736064 7.585051 1.102950 9.552573 6.584859 4.505104 6.943334 7.140270 5.095302 5.774771 5.698356 5.796814 3.811255 5.149986 5.468151 0.000000 2.061329 3.799628 9.330146 9.352785 5.039985 6.505154 4.467536 6.882984 5.773022 7.124157 4.892509 3.321649 8.634373 1.099010 10.801642 7.121450 4.392786 7.223326 7.816017 5.897292 6.049132 6.899665 6.924988 3.905769 5.591578 5.418598 1.817525 0.000000 2.132767 2.701685 8.876452 9.083111 5.043303 6.339874 4.156155 6.437505 5.085604 6.812776 5.412709 2.728884 8.291523 1.102924 10.338104 7.172269 4.325857 6.926344 7.216610 4.960128 5.253623 6.332300 6.803725 4.660468 6.182457 6.027751 1.796591 1.816775 0.000000 9.565333 8.128545 2.058777 3.797183 6.949809 5.820367 7.843627 6.336135 7.208230 4.457844 7.817859 8.408646 3.319373 10.365089 1.098890 5.993387 8.772939 7.106756 5.677901 6.765873 8.072224 4.520287 4.623774 8.623737 7.362993 8.397354 9.878210 11.252014 10.722806 0.000000 9.305752 7.957359 2.134037 2.715317 6.517766 5.168992 7.272030 5.346440 6.416309 4.137722 7.468648 8.095289 2.736083 10.295901 1.103049 5.261977 8.087785 5.960701 4.524247 6.135603 7.140667 4.312437 4.677468 8.390135 7.178205 7.853473 9.993570 11.173858 10.609299 1.816602 0.000000 9.409083 8.350816 2.134191 2.721305 6.476694 5.214660 7.535138 5.852160 7.014748 4.125724 7.126194 8.359701 2.736054 10.385871 1.103107 5.058587 8.315856 6.408138 5.296461 6.848207 7.882438 4.615149 4.280656 8.057043 6.589119 7.524475 9.995591 11.168079 10.868187 1.816833 1.796645 0.000000 C10H17NO4 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 0 198.11129999999991 AuxInfo=1/0/N:11,15,14,8,9,10,6,7,13,12,5,4,2,3,1/CRV:9.3,10.3,12.1,13.1/rA:32OO1OO1NCCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s5;s1s2s7;s3s4s10;s1;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2485231 0.2529229 0.2453504 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= 7750 NPrTT= 39147 LenC2= 6981 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -745.632182789184 -745.725256307611 -0.093073518427 -745.786326240939 -0.061069933328 -745.328689892433 0.457636348506 -745.934050488303 -0.605360595870 -745.964136867858 -0.030086379555 -745.965998260729 -0.001861392871 -745.966134430652 -0.000136169923 -745.966168564508 -0.000034133856 -745.966174033626 -0.000005469118 -745.966156447134 0.000017586493 -745.966156643606 -0.000000196472 -745.966156621033 0.000000022573 -745.966156700083 -0.000000079050 -745.966156712961 -0.000000012878 -745.966156713268 -0.000000000307 -745.966156713276 -0.000000000008 -745.966156713 17 7.424806166060e+02 -3.829906913639e+03 1.298820331275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023860. 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= 17020 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= 7.38D-15 1.01D-09 XBig12= 1.49D+02 4.88D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.38D-15 1.01D-09 XBig12= 1.33D+02 3.12D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 3.22D-01 7.93D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 1.10D-04 1.02D-03. 53 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 5.80D-09 7.21D-06. 5 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 4.29D-13 6.02D-08. 1 vectors produced by pass 6 Test12= 7.38D-15 1.01D-09 XBig12= 2.41D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.361 -0.352 114.462 -5.894 1.082 105.257 212.728 -1.624 223.647 -12.144 6.080 168.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655.700S 2018-03-13T20:09:40.000+01:00 -18.80762 -18.80420 -18.75917 -18.75838 -13.99152 -10.02586 -10.02211 -9.94990 -9.94849 -9.94102 -9.93195 -9.91196 -9.90562 -9.89671 -9.89489 -1.00549 -1.00474 -0.92790 -0.92707 -0.85081 -0.72088 -0.71113 -0.67917 -0.65346 -0.62437 -0.60429 -0.54636 -0.52745 -0.49534 -0.49000 -0.46073 -0.44924 -0.43994 -0.42819 -0.42027 -0.41370 -0.40659 -0.39937 -0.38835 -0.38125 -0.37106 -0.36787 -0.36291 -0.35231 -0.34149 -0.33200 -0.32339 -0.31453 -0.30677 -0.30232 -0.29916 -0.28903 -0.28360 -0.25702 -0.25515 -0.22934 -0.22661 -0.16170 -0.04689 -0.04362 0.04165 0.04443 0.07482 0.08919 0.09418 0.09694 0.10181 0.11222 0.11889 0.12520 0.13787 0.14086 0.14602 0.14916 0.15827 0.16296 0.16875 0.17002 0.17646 0.18284 0.18891 0.19135 0.19473 0.20279 0.20865 0.21164 0.22124 0.22612 0.23213 0.24063 0.24245 0.25356 0.25849 0.26593 0.27004 0.29059 0.29335 0.29712 0.31036 0.31761 0.32669 0.34377 0.35211 0.35948 0.36790 0.38132 0.39362 0.40810 0.42050 0.43335 0.44382 0.45474 0.46897 0.48475 0.48897 0.49988 0.51218 0.51312 0.52040 0.52587 0.55234 0.57005 0.60267 0.65936 0.69125 0.70705 0.71927 0.73493 0.74682 0.75692 0.79594 0.81959 0.83355 0.83895 0.84238 0.84670 0.85992 0.88220 0.89851 0.91894 0.94724 0.97388 0.99268 1.01041 1.02055 1.02627 1.04050 1.04288 1.05246 1.07049 1.08296 1.09157 1.09997 1.11493 1.14226 1.15942 1.16225 1.18979 1.21696 1.23363 1.31959 1.35950 1.40833 1.49517 1.57746 1.65977 1.66346 1.72089 1.74932 22.38112 22.41450 22.50413 22.50579 22.52534 22.57762 22.60495 22.64796 22.67249 22.68708 31.55695 41.50167 41.50747 41.54546 41.55491 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 O O O N 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 H -0.274311 -0.234150 -0.262127 -0.247382 -0.171824 -0.032898 -0.130334 -0.472841 -0.520825 -0.536549 -0.650766 0.254851 0.236457 -0.506186 -0.507189 0.242117 0.231612 0.217288 0.240364 0.252083 0.236383 0.272101 0.261171 0.250425 0.222923 0.198883 0.242389 0.231784 0.242576 0.233917 0.240439 0.239616 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 O O O O N C C C C C C C C C C -0.274311 -0.234150 -0.262127 -0.247382 -0.171824 0.209219 0.101278 -0.015189 -0.032359 -0.003278 0.021466 0.254851 0.236457 0.210564 0.206783 0.00000 3.05825431e-01 -1.77072115e-01 -3.70838930e-01 1.58361229e+02 -3.51575641e-01 1.14462073e+02 -5.89445618e+00 1.08241445e+00 1.05257020e+02 -12.9038 -11.2602 -5.2661 -2.4765 0.0008 0.0009 0.0009 18.3429 35.6188 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 -12.1459 17.1768 35.5703 57.2815 82.6864 94.4970 103.6590 115.5231 124.3438 168.5626 177.8571 181.0307 213.5744 236.8458 256.7861 291.2912 317.1330 329.6539 359.5532 384.8850 471.1513 544.8740 572.0871 610.1577 644.6526 674.8072 716.7096 788.9999 821.3279 837.1581 866.4760 880.6986 918.3670 935.5370 958.3427 979.9580 1015.8174 1038.0036 1062.5893 1106.2683 1110.2317 1111.0404 1113.6944 1118.4539 1129.4020 1141.6872 1146.3593 1147.4933 1167.0318 1191.5097 1204.3583 1232.8905 1275.8560 1293.9529 1304.7327 1317.1615 1322.4128 1345.6364 1360.2711 1420.6426 1421.4262 1430.9707 1437.5304 1452.0828 1452.7718 1463.5834 1464.4858 1471.2891 1473.1885 1481.0037 1482.6615 1636.4214 1647.5816 2869.9294 2917.3538 2982.5431 3003.2415 3004.5545 3005.8158 3013.7657 3022.2781 3026.2818 3060.7407 3078.6233 3083.7610 3092.5796 3104.5485 3106.4326 3148.3156 3148.3474 5.1488 4.7702 5.1333 3.5045 1.1306 2.8379 1.4956 1.9707 2.8963 3.1490 1.1068 3.6615 2.5010 3.7562 4.0341 3.3049 5.5553 2.8316 4.3089 3.8525 2.8221 2.7620 2.6615 4.2075 4.8342 4.0189 6.9235 4.1501 2.5005 4.1798 3.2347 2.5973 2.8936 2.6210 3.3044 3.1150 2.0462 1.9156 2.0835 1.2961 2.2794 1.2685 1.4474 1.9937 2.5609 2.3368 1.4425 1.4516 1.8679 1.7479 1.8080 1.7442 1.3913 1.6941 1.2953 1.6599 1.4573 1.6017 1.4370 1.1917 1.1833 1.0838 1.1559 1.0508 1.0501 1.0506 1.0507 1.0505 1.0814 1.0960 1.0531 9.0008 9.4483 1.0557 1.0835 1.0836 1.0329 1.0294 1.0588 1.0649 1.0628 1.0744 1.0979 1.1002 1.1006 1.1044 1.1045 1.1045 1.1049 1.1047 0.0004 0.0008 0.0038 0.0068 0.0046 0.0149 0.0095 0.0155 0.0264 0.0527 0.0206 0.0707 0.0672 0.1241 0.1567 0.1652 0.3292 0.1813 0.3282 0.3362 0.3691 0.4831 0.5132 0.9229 1.1837 1.0782 2.0954 1.5222 0.9938 1.7259 1.4309 1.1869 1.4379 1.3516 1.7881 1.7625 1.2440 1.2161 1.3860 0.9345 1.6553 0.9225 1.0577 1.4694 1.9246 1.7946 1.1168 1.1262 1.4989 1.4621 1.5451 1.5620 1.3343 1.6712 1.2992 1.6967 1.5016 1.7087 1.5666 1.4171 1.4087 1.3076 1.4074 1.3054 1.3057 1.3259 1.3277 1.3398 1.3827 1.4164 1.3639 14.2011 15.1112 5.1231 5.4333 5.6792 5.4889 5.4752 5.6363 5.6986 5.7194 5.7977 6.0599 6.1437 6.1666 6.2230 6.2719 6.2795 6.4524 6.4513 1.8076 0.1968 1.2675 0.4566 0.1668 2.0052 1.7791 0.9408 0.9533 7.1049 0.6372 6.0858 5.1384 4.6517 14.1427 10.4378 18.3733 3.8430 1.3990 0.8951 9.8787 2.9191 1.3842 7.5182 9.2821 7.9837 24.5382 7.0471 8.5514 2.6642 7.9994 4.8848 3.9550 7.2883 19.0556 81.6285 21.7693 53.4684 38.0625 7.2975 97.0456 0.1442 20.9831 62.2813 305.0427 50.5289 7.4566 18.2082 28.9612 1.2269 20.7584 6.1342 14.1409 70.3976 4.3490 3.0445 3.5314 3.7538 56.7078 23.9161 15.5378 29.1589 5.0903 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