Gaussian 09 GINC-KIMIK2023 CBGUSER 000159002 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12221.inp" -scrdir="/scratch/" chk=000159002.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000159002 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 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 3 4 9 5 6 21 5 7 15 6 8 16 17 18 19 20 22 23 24 25 26 27 10 11 12 28 13 29 14 30 14 31 32 1.4845 1.4844 1.4082 1.4585 1.4585 1.0197 1.5362 1.5323 1.0962 1.5363 1.5321 1.0941 1.0983 1.0964 1.0964 1.0983 1.0941 1.0929 1.0957 1.0925 1.0946 1.0956 1.4154 1.4154 1.395 1.085 1.3949 1.0841 1.3948 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 3 3 4 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 17 2 2 2 4 4 19 3 3 3 22 22 23 4 4 4 25 25 26 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 9 9 6 21 21 5 7 15 7 15 15 6 8 16 8 16 16 3 17 18 17 18 18 4 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 118.4061 120.403 120.4117 108.4548 109.133 109.1218 111.8984 111.2426 109.8986 111.3399 103.8675 108.281 111.9102 111.2279 110.6604 111.3675 103.2976 108.0404 112.3589 109.6467 109.0094 109.6841 109.7469 106.2045 112.3821 108.9834 109.6222 109.7705 109.6856 106.2054 112.1651 112.2712 110.0805 107.465 107.5713 107.0361 112.4353 111.5321 110.2161 107.6721 107.1886 107.5712 121.4023 121.422 117.1757 121.4138 122.5925 115.9897 121.4191 122.8707 115.7087 119.9961 120.0668 119.9368 119.9925 120.0774 119.9301 120.0028 119.9948 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 6 6 6 21 21 21 5 5 5 21 21 21 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 7 15 5 7 15 6 8 16 6 8 16 10 11 10 11 3 17 18 3 17 18 4 19 20 4 19 20 2 17 18 2 17 18 2 17 18 22 23 24 22 23 24 22 23 24 2 19 20 2 19 20 2 19 20 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 36.8579 -88.385 151.7061 -153.2099 81.5471 -38.3617 -36.8086 88.4685 -151.4298 153.2602 -81.4627 38.6389 -0.0009 179.9504 169.7285 -10.3203 62.5934 -59.654 -175.5285 -178.6359 59.1167 -56.7578 -62.5442 175.5507 59.7034 178.6781 56.773 -59.0743 -49.2744 72.9519 -170.7319 75.9149 -161.8588 -45.5426 -167.7687 -45.5424 70.7738 -50.4061 70.7277 -170.142 -175.9606 -54.8268 64.3035 70.4575 -168.4088 -49.2785 49.1752 170.6317 -73.0366 -76.0249 45.4316 161.7634 168.2422 -70.3013 46.0304 -68.4205 52.6423 172.0579 57.1592 178.222 -62.3624 169.9386 -68.9986 50.417 179.9684 -0.7878 0.0152 179.2589 -179.9593 0.5124 -0.0061 -179.5344 -0.0172 179.8219 -179.3083 0.5307 -0.0009 -179.8851 179.5593 -0.3248 0.0096 179.9396 -179.8296 0.1004 -0.0007 -179.9307 179.8836 -0.0464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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= 7260 NPrTT= 36394 LenC2= 6908 LenP2D= 23564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.29D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00321 0.00585 0.00679 0.00788 0.01024 0.01464 0.01768 0.01850 0.01993 0.02013 0.02104 0.02155 0.02156 0.02157 0.02160 0.02487 0.03082 0.04111 0.04592 0.04630 0.04833 0.04943 0.05388 0.05542 0.05550 0.05642 0.05652 0.05883 0.06152 0.06288 0.07520 0.08951 0.09184 0.09351 0.11540 0.12785 0.14833 0.15415 0.15968 0.15999 0.16000 0.16000 0.16000 0.16012 0.16033 0.16093 0.16117 0.16298 0.16573 0.18947 0.20542 0.21995 0.22038 0.23424 0.24176 0.27049 0.28626 0.29031 0.29266 0.30973 0.32711 0.33815 0.33876 0.34052 0.34078 0.34087 0.34158 0.34179 0.34304 0.34353 0.34396 0.34507 0.34816 0.35135 0.35260 0.35321 0.35396 0.35570 0.35930 0.36631 0.40626 0.41037 0.43906 0.44275 0.45178 0.45986 0.46481 0.48586 0.59320 RFO step: Lambda=-4.69350582D-07. 1 2 3 0.00174420 0.00000144 0.00000000 0.00000102 0.00000039 0.00000039 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 A56 A57 A58 A59 A60 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 D82 D83 D84 D85 D86 D87 D88 2.81984 2.81966 2.67379 2.78577 2.78564 1.94013 2.92277 2.93240 2.09054 2.92339 2.93228 2.09043 2.11484 2.08742 2.08752 2.11469 2.08604 2.08433 2.09126 2.08431 2.08608 2.09136 2.70916 2.70923 2.66304 2.06531 2.66306 2.06531 2.67037 2.07233 2.67042 2.07233 2.06874 2.07894 2.07859 2.07829 1.90871 1.97721 1.97726 1.93209 1.97529 1.86416 1.94534 1.84206 1.89780 1.93263 1.97514 1.86413 1.94471 1.84240 1.89777 1.91946 1.95190 1.91519 1.89196 1.89500 1.88916 1.91945 1.91526 1.95192 1.89487 1.89213 1.88902 1.93769 1.92342 1.92565 1.90031 1.88614 1.88948 1.92332 1.93829 1.92599 1.90027 1.88917 1.88563 2.12427 2.12447 2.03428 2.11857 2.10735 2.05726 2.11847 2.10747 2.05724 2.11711 2.07229 2.09376 2.11717 2.07227 2.09372 2.06015 2.11146 2.11151 0.71155 -1.48684 2.70850 -2.75861 1.32619 -0.76166 -0.71084 1.48703 -2.70845 2.75926 -1.32605 0.76165 0.17524 -2.98700 2.98839 -0.17385 1.14501 -0.95807 -3.05474 -2.91454 1.26557 -0.83110 -1.14393 3.05594 0.95938 2.91564 0.83232 -1.26424 -0.89365 1.24524 -2.98937 1.32140 -2.82290 -0.77432 -2.90446 -0.76558 1.28300 -0.79380 1.31312 -2.88443 -2.98510 -0.87818 1.20746 1.27464 -2.90162 -0.81598 0.89204 2.98777 -1.24698 -1.32275 0.77298 2.82142 2.90327 -1.28419 0.76426 -1.31597 0.79122 2.88182 0.87543 2.98262 -1.20997 2.89892 -1.27708 0.81352 3.08585 -0.05913 -0.03611 3.10209 -3.08594 0.05984 0.03601 -3.10139 0.01406 -3.13461 -3.12424 0.01027 -0.01386 3.13515 3.12366 -0.01051 0.00966 3.13909 -3.12476 0.00466 -0.00976 -3.13918 3.12432 -0.00510 -0.00004 -0.00008 -0.00012 0.00001 0.00001 0.00010 0.00002 -0.00004 0.00006 -0.00001 0.00001 0.00009 0.00012 0.00007 0.00005 0.00013 0.00005 0.00004 0.00006 0.00005 0.00005 0.00004 0.00006 0.00006 -0.00003 0.00002 -0.00002 0.00003 0.00006 0.00004 0.00004 0.00004 0.00001 0.00003 -0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00004 0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00009 0.00002 0.00002 0.00003 0.00004 -0.00002 0.00003 -0.00009 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00005 -0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00006 -0.00003 -0.00003 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 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0.00007 0.00016 0.00013 0.00020 0.00028 0.00025 0.00033 0.00021 0.00018 0.00026 0.00000 -0.00001 -0.00001 -0.00010 -0.00012 -0.00012 -0.00006 -0.00008 -0.00007 0.00039 0.00020 -0.00024 -0.00042 -0.00039 -0.00019 0.00024 0.00043 0.00005 0.00002 0.00023 0.00020 -0.00005 0.00000 -0.00023 -0.00018 0.00015 0.00001 0.00018 0.00004 -0.00015 -0.00001 -0.00020 -0.00006 -0.00006 -0.00019 -0.00027 -0.00036 -0.00036 0.00005 0.00002 -0.00024 0.00016 -0.00001 -0.00002 0.00021 0.00038 0.00021 0.00016 0.00041 0.00014 0.00007 0.00015 0.00010 0.00013 0.00011 0.00003 0.00000 -0.00007 0.00007 -0.00004 0.00009 0.00013 0.00007 0.00006 0.00008 0.00003 0.00034 -0.00011 -0.00019 0.00063 0.00053 0.00041 0.00014 -0.00012 0.00005 0.00016 0.00013 -0.00036 0.00010 -0.00013 0.00012 0.00015 -0.00005 -0.00020 -0.00014 0.00022 0.00066 -0.00036 -0.00034 -0.00007 -0.00008 0.00052 0.00035 -0.00046 -0.00033 -0.00004 -0.00040 0.00024 0.00017 0.00002 0.00022 -0.00025 0.00024 -0.00043 0.00019 -0.00002 -0.00014 0.00015 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0.00019 0.00032 0.00017 0.00013 0.00034 0.00011 0.00006 0.00013 0.00009 0.00010 0.00009 0.00004 0.00003 -0.00006 0.00006 -0.00003 0.00007 0.00011 0.00006 0.00005 0.00007 0.00002 0.00025 -0.00022 -0.00020 0.00060 0.00055 0.00045 0.00015 -0.00018 0.00008 0.00015 0.00013 -0.00033 0.00008 -0.00018 0.00016 0.00009 -0.00002 -0.00013 -0.00012 0.00017 0.00060 -0.00035 -0.00027 -0.00006 -0.00008 0.00047 0.00030 -0.00039 -0.00029 -0.00003 -0.00040 0.00018 0.00017 0.00003 0.00021 -0.00018 0.00019 -0.00040 0.00018 -0.00002 -0.00010 0.00015 -0.00006 -0.00005 0.00014 -0.00012 -0.00008 0.00020 -0.00011 -0.00005 0.00016 0.00008 -0.00009 0.00002 0.00007 -0.00009 0.00002 -0.00007 0.00004 0.00002 -0.00054 -0.00072 -0.00027 -0.00116 -0.00134 -0.00088 0.00050 0.00055 0.00039 0.00112 0.00116 0.00101 0.00053 0.00231 0.00000 0.00179 -0.00028 0.00013 -0.00031 0.00123 0.00164 0.00120 0.00018 0.00042 -0.00005 -0.00140 -0.00115 -0.00162 0.00069 0.00060 0.00019 0.00068 0.00059 0.00019 0.00045 0.00036 -0.00005 -0.00103 -0.00113 -0.00114 -0.00121 -0.00131 -0.00132 -0.00125 -0.00136 -0.00137 -0.00055 -0.00027 -0.00067 -0.00044 -0.00016 -0.00057 -0.00033 -0.00005 -0.00046 0.00091 0.00075 0.00079 0.00095 0.00079 0.00084 0.00090 0.00074 0.00079 0.00134 0.00136 -0.00035 -0.00034 -0.00125 -0.00122 0.00045 0.00047 -0.00004 0.00004 -0.00005 0.00003 -0.00015 -0.00010 -0.00018 -0.00012 0.00034 -0.00026 0.00026 -0.00034 -0.00025 0.00035 -0.00030 0.00030 2.81979 2.81951 2.67355 2.78545 2.78532 1.94018 2.92281 2.93218 2.09067 2.92340 2.93225 2.09062 2.11516 2.08759 2.08765 2.11503 2.08615 2.08440 2.09139 2.08441 2.08618 2.09145 2.70920 2.70927 2.66298 2.06537 2.66303 2.06538 2.67047 2.07240 2.67047 2.07240 2.06876 2.07919 2.07837 2.07809 1.90931 1.97776 1.97770 1.93224 1.97511 1.86424 1.94549 1.84219 1.89747 1.93271 1.97496 1.86429 1.94480 1.84239 1.89764 1.91933 1.95207 1.91579 1.89161 1.89473 1.88911 1.91937 1.91573 1.95222 1.89448 1.89185 1.88900 1.93729 1.92360 1.92582 1.90034 1.88635 1.88930 1.92351 1.93789 1.92616 1.90025 1.88907 1.88578 2.12420 2.12442 2.03441 2.11845 2.10727 2.05746 2.11836 2.10743 2.05739 2.11718 2.07220 2.09378 2.11724 2.07217 2.09375 2.06008 2.11150 2.11153 0.71101 -1.48756 2.70823 -2.75976 1.32485 -0.76254 -0.71034 1.48758 -2.70806 2.76038 -1.32489 0.76265 0.17577 -2.98468 2.98839 -0.17206 1.14472 -0.95794 -3.05506 -2.91330 1.26721 -0.82990 -1.14375 3.05636 0.95933 2.91424 0.83117 -1.26586 -0.89296 1.24584 -2.98917 1.32208 -2.82231 -0.77413 -2.90401 -0.76522 1.28295 -0.79483 1.31198 -2.88557 -2.98631 -0.87949 1.20614 1.27339 -2.90298 -0.81735 0.89149 2.98750 -1.24765 -1.32319 0.77282 2.82085 2.90294 -1.28424 0.76380 -1.31506 0.79197 2.88261 0.87638 2.98341 -1.20914 2.89982 -1.27633 0.81431 3.08719 -0.05778 -0.03646 3.10175 -3.08719 0.05862 0.03646 -3.10092 0.01402 -3.13457 -3.12429 0.01030 -0.01401 3.13506 3.12348 -0.01064 0.01000 3.13883 -3.12450 0.00432 -0.01001 -3.13883 3.12402 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000034 0.007608 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.378205e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 3 4 9 5 6 21 5 7 15 6 8 16 17 18 19 20 22 23 24 25 26 27 10 11 12 28 13 29 14 30 14 31 32 1.4922 1.4921 1.4149 1.4742 1.4741 1.0267 1.5467 1.5518 1.1063 1.547 1.5517 1.1062 1.1191 1.1046 1.1047 1.119 1.1039 1.103 1.1066 1.103 1.1039 1.1067 1.4336 1.4337 1.4092 1.0929 1.4092 1.0929 1.4131 1.0966 1.4131 1.0966 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A60 3 3 4 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 17 2 2 2 4 4 19 3 3 3 22 22 23 4 4 4 25 25 26 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 9 9 6 21 21 5 7 15 7 15 15 6 8 16 8 16 16 3 17 18 17 18 18 4 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 119.1142 119.0944 119.0773 109.3609 113.286 113.2884 110.7005 113.1758 106.8086 111.4598 105.5421 108.7358 110.7315 113.1674 106.8067 111.4237 105.562 108.7342 109.9768 111.8358 109.7324 108.4015 108.5753 108.241 109.9766 109.7364 111.8368 108.5682 108.4113 108.2331 111.0216 110.2039 110.3318 108.8798 108.0678 108.2591 110.198 111.0558 110.351 108.8773 108.2412 108.0388 121.7114 121.7232 116.5554 121.385 120.7422 117.8725 121.3793 120.7493 117.871 121.3014 118.7336 119.9638 121.305 118.7321 119.9615 118.038 120.9778 120.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D82 D83 D84 D85 D86 D87 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 6 6 6 21 21 21 5 5 5 21 21 21 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 7 15 5 7 15 6 8 16 6 8 16 10 11 10 11 3 17 18 3 17 18 4 19 20 4 19 20 2 17 18 2 17 18 2 17 18 22 23 24 22 23 24 22 23 24 2 19 20 2 19 20 2 19 20 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 40.7688 -85.1896 155.1857 -158.0566 75.9849 -43.6398 -40.7281 85.2005 -155.183 158.0941 -75.9773 43.6392 10.0407 -171.1422 171.2223 -9.9607 65.6041 -54.8935 -175.024 -166.9906 72.5119 -47.6186 -65.5422 175.0922 54.9684 167.0538 47.6882 -72.4356 -51.2021 71.3469 -171.278 75.7106 -161.7403 -44.3653 -166.4135 -43.8645 73.5106 -45.4816 75.236 -165.2655 -171.0336 -50.316 69.1825 73.0317 -166.2507 -46.7521 51.1101 171.1864 -71.4465 -75.7878 44.2885 161.6556 166.3452 -73.5784 43.7886 -75.3994 45.3336 165.1159 50.1585 170.8915 -69.3262 166.0959 -73.1711 46.6112 176.806 -3.3882 -2.0691 177.7367 -176.8116 3.4284 2.0634 -177.6966 0.8056 -179.6001 -179.0056 0.5887 -0.7941 179.631 178.9726 -0.6024 0.5536 179.8564 -179.0357 0.267 -0.5593 -179.862 179.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.878621 0.000000 1.484480 2.488289 0.000000 1.484448 2.488791 2.550271 0.000000 2.502928 1.458451 1.536202 2.897550 0.000000 2.503190 1.458511 2.897533 1.536340 2.366659 0.000000 2.489988 3.151914 1.532327 3.343539 2.534000 3.822750 0.000000 2.489558 3.153933 3.343953 1.532103 3.824221 2.534346 3.463538 0.000000 1.408169 4.286096 2.510465 2.510546 3.777654 3.778134 3.252713 3.251628 0.000000 2.462372 5.168738 2.897815 3.812498 4.332867 4.947082 3.377670 4.442293 1.415394 0.000000 2.462582 5.164751 3.819068 2.907015 4.923192 4.306902 4.519592 3.476311 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0.95456 0.79446 -0.10169 -0.17343 0.19260 1.17427 0.81411 0.74648 0.51062 0.92703 0.91888 0.81123 0.04322 0.15186 0.28122 1.17427 0.81411 0.74611 0.51076 0.92621 0.92004 0.81077 0.05579 0.14294 0.27774 1.17438 0.81407 0.75437 0.52060 0.92781 0.93895 0.75529 0.03245 0.09538 0.24737 1.17439 0.81408 0.75472 0.51801 0.92741 0.93884 0.75535 0.02974 0.09748 0.24784 1.17433 0.81418 0.75042 0.50708 0.93637 0.91295 0.79097 0.15819 -0.03887 0.25882 0.52271 0.26590 0.52429 0.27194 0.52160 0.27842 0.51951 0.25966 0.51963 0.25982 0.52171 0.27829 0.51447 0.21587 0.51469 0.24186 0.51406 0.24267 0.51532 0.27844 0.51437 0.24319 0.51416 0.24584 0.51529 0.27936 0.52315 0.24422 0.52319 0.25426 0.52171 0.25380 0.52166 0.25421 0.52134 0.25294 -2.4713 -0.0591 1.0959 2.7040 -80.7517 -77.1958 -89.4747 0.2204 -5.8528 -0.2139 1.7224 5.2783 -7.0006 0.2204 -5.8528 -0.2139 10.4015 -0.7562 6.6286 7.1488 -1.1412 23.5702 -6.2875 -0.0125 4.9979 -1.4256 -2563.8245 -851.8201 -385.1915 3.4757 -90.6166 0.2446 -0.6785 -6.4489 1.1290 -558.2420 -557.9032 -224.7663 -2.4570 -0.9615 -0.1514 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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844172 0.000000 1.492194 2.474516 0.000000 1.492102 2.474734 2.572864 0.000000 2.500087 1.474163 1.546664 2.929245 0.000000 2.500753 1.474099 2.929758 1.546994 2.405607 0.000000 2.541096 3.141881 1.551759 3.380087 2.560514 3.871181 0.000000 2.540842 3.142275 3.379995 1.551696 3.871180 2.560185 3.504584 0.000000 1.414906 4.257339 2.506363 2.506063 3.791616 3.792194 3.240129 3.239525 0.000000 2.487914 5.157185 2.903688 3.834653 4.345558 4.975564 3.397640 4.481794 1.433626 0.000000 2.488091 5.157261 3.834928 2.903400 4.975114 4.346248 4.481836 3.396241 1.433665 2.438937 0.000000 3.776660 6.533399 4.312318 4.982767 5.746452 6.233603 4.679765 5.512309 2.479006 1.409220 2.809948 0.000000 3.776750 6.533448 4.982991 4.312057 6.233079 5.747143 5.512423 4.678540 2.478979 2.809850 1.409230 2.423029 0.000000 4.304177 7.147429 5.200637 5.200396 6.581329 6.581953 5.620482 5.619841 2.890090 2.460067 2.460145 1.413097 1.413126 0.000000 2.098854 3.381303 1.106267 3.430560 2.129065 3.794260 2.175910 4.370052 2.646790 2.550077 4.062183 3.892273 5.008285 4.965187 0.000000 2.098707 3.381481 3.430502 1.106208 3.793438 2.129578 4.370136 2.175790 2.646335 4.061508 2.550004 5.007709 3.892161 4.964820 4.098459 0.000000 2.831995 2.157048 2.176559 3.300544 1.119125 2.647970 3.495041 4.538857 3.998050 4.515639 5.121738 5.849633 6.326257 6.657598 2.335722 3.906618 0.000000 3.437965 2.119648 2.168135 3.941837 1.104616 3.369325 2.665018 4.676005 4.638040 4.965681 5.910299 6.356854 7.114501 7.329344 2.533110 4.866152 1.801809 0.000000 3.438326 2.119681 3.941916 2.168368 3.369460 1.104665 4.675119 2.663901 4.638283 5.910466 4.966016 7.114759 6.357232 7.329682 4.866698 2.534083 3.651485 4.212067 0.000000 2.833727 2.156945 3.302357 2.176920 2.648517 1.119047 4.540025 3.494638 3.999829 5.123330 4.517566 6.327952 5.851596 6.659468 3.909042 2.336034 2.394757 3.651442 1.801695 0.000000 3.852428 1.026674 3.387342 3.387708 2.103293 2.103263 3.964575 3.965211 5.267331 6.143224 6.143418 7.527228 7.527379 8.155932 4.198148 4.198542 2.579270 2.392581 2.393013 2.578730 0.000000 2.718023 4.045827 2.203512 3.658472 3.518816 4.511783 1.103884 3.582626 2.928913 2.889419 4.053118 3.990859 4.894137 4.894774 2.614081 4.518800 4.348784 3.733315 5.281271 5.182393 4.939814 0.000000 2.929102 2.787883 2.192428 3.273128 2.735551 3.605900 1.102982 3.043421 3.824006 4.269119 4.880326 5.535636 6.016503 6.320039 3.083959 4.349653 3.812999 2.822795 4.198368 4.476201 3.518383 1.795298 0.000000 3.475648 3.704907 2.196806 4.393403 2.889234 4.677711 1.106645 4.576339 4.121982 3.989204 5.443451 5.211599 6.386558 6.314470 2.436417 5.384751 3.769888 2.567722 5.503074 5.261969 4.355790 1.789125 1.790559 0.000000 2.930093 2.787477 3.274406 2.192289 3.606604 2.733713 3.045349 1.102971 3.825239 4.882661 4.269163 6.018807 5.536004 6.321467 4.351084 3.083557 4.475878 4.200289 2.818909 3.811439 3.517730 3.293742 2.297485 4.017145 0.000000 2.717360 4.045310 3.657085 2.203905 4.510625 3.518802 3.580631 1.103906 2.928193 4.052646 2.888639 4.893885 3.990290 4.894442 4.517503 2.615418 5.180413 5.280717 3.732814 4.349247 4.939538 3.312655 3.289215 4.672432 1.795280 0.000000 3.475370 3.707276 4.393930 2.197036 4.679061 2.890261 4.576907 1.106699 4.120417 5.442409 3.986076 6.385010 5.208293 6.311943 5.385076 2.435842 5.261924 5.505454 2.568458 3.770003 4.358844 4.674487 4.016294 5.627131 1.790391 1.788858 0.000000 2.749490 5.008953 2.560977 4.221008 3.971678 5.129013 2.939509 4.896326 2.202635 1.092914 3.445030 2.149517 3.901836 3.430651 1.930133 4.653969 4.177472 4.383178 6.135814 5.286470 5.935075 2.569967 3.965745 3.261786 5.078591 4.593260 5.937280 0.000000 2.749900 5.009216 4.221324 2.560841 5.128871 3.972639 4.895794 2.937153 2.202746 3.445059 1.092915 3.901922 2.149510 3.430701 4.654882 1.930958 5.285446 6.135862 4.383722 4.179761 5.935580 4.593428 5.075421 5.937382 3.964246 2.568577 3.257443 4.376444 0.000000 4.647487 7.283518 4.923879 5.950525 6.351922 7.127096 5.166522 6.472739 3.460465 2.162026 3.906404 1.096631 3.423286 2.178852 4.332486 6.046053 6.439119 6.826500 8.055231 7.202776 8.252135 4.454370 6.112740 5.499893 6.881459 5.849397 7.391936 2.447379 4.998427 0.000000 4.647651 7.283633 5.950740 4.923664 7.126686 6.352721 6.472485 5.164876 3.460450 3.906299 2.162017 3.423260 1.096627 2.178849 6.046754 4.332674 7.201313 8.055038 6.826978 6.441246 8.252432 5.849386 6.878540 7.393037 6.112329 4.453628 5.495837 4.998332 2.447339 4.340107 0.000000 5.398775 8.242151 6.267001 6.266776 7.657226 7.657862 6.629821 6.629190 3.984816 3.453723 3.453805 2.188091 2.188145 1.094731 5.974618 5.974282 7.707588 8.383296 8.383660 7.709470 9.250240 5.845019 7.342614 7.274329 7.344069 5.844781 7.271651 4.330391 4.330441 2.524307 2.524340 0.000000 1.3557090 0.4628926 0.3935140 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= 174 174 174 174 174 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 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= 7260 NPrTT= 36394 LenC2= 6904 LenP2D= 23516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.91D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -576.467282539369 -576.557967690195 -0.090685150826 -576.743000019933 -0.185032329738 -576.745382565964 -0.002382546031 -576.758529056697 -0.013146490733 -576.759354833784 -0.000825777087 -576.759374569131 -0.000019735347 -576.759376583953 -0.000002014822 -576.759294607770 0.000081976183 -576.759295112495 -0.000000504725 -576.759295063220 0.000000049275 -576.759295340902 -0.000000277682 -576.759295346492 -0.000000005590 -576.759295347230 -0.000000000738 -576.759295347320 -0.000000000090 -576.759295347323 -0.000000000003 -576.759295347 16 5.743725901442e+02 -3.188954474051e+03 1.113326529551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72285526e-01 -2.32677873e-02 4.31143356e-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 7 7 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 1 1 -0.001568478 -0.001440802 0.014509139 -0.003262291 0.000437452 -0.011249027 -0.003563305 -0.004575812 -0.005135326 -0.006384861 0.004652191 -0.003351615 -0.001953309 0.005506303 0.000315578 -0.002368651 -0.004860123 -0.000201902 -0.001799247 0.005843114 -0.005914519 0.000037118 -0.004842815 -0.005952466 -0.015385678 -0.000298609 -0.000469126 -0.000315807 0.012326395 -0.000909146 0.000662527 -0.011745860 -0.001025411 0.000137668 0.000811980 0.000879941 0.000105289 -0.000568121 0.000360368 0.020682293 0.000179305 -0.000147575 0.008180293 0.001542384 0.003550001 0.008874217 -0.002114111 0.003775811 0.007233543 0.000676626 0.013829060 -0.000502742 0.006081685 -0.003930772 -0.000538510 -0.005743760 -0.004401870 0.007196357 -0.001816439 0.013757677 -0.011390920 0.000165343 -0.002387784 0.006861707 -0.000446640 -0.001137989 -0.004915949 -0.004890082 -0.000953619 -0.002385168 0.007593710 -0.000209663 -0.004715139 0.005092058 -0.000722877 0.006747805 0.000229376 -0.001485878 -0.002552785 -0.007358377 -0.000717458 -0.007043375 0.003150646 -0.000340332 -0.007518669 -0.003586348 0.000019673 0.002244945 0.006162787 -0.000376631 0.002250472 -0.006156404 0.000350478 0.006950650 -0.000007053 -0.000326743 0.020682293 0.005710762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.768421040067 -576.768462653470 -0.000041613403 -576.768461560897 0.000001092573 -576.768463390945 -0.000001830048 -576.768463409291 -0.000000018346 -576.768463425522 -0.000000016231 -576.768463426149 -0.000000000627 -576.768463426191 -0.000000000042 -576.768463426200 -0.000000000009 -576.768463426 9 5.736971762525e+02 -3.176867141657e+03 1.107738882221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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0.51987 0.27816 0.51988 0.27789 0.51215 0.29236 0.51568 0.27040 0.51566 0.27037 0.51218 0.29233 0.50648 0.22022 0.51022 0.25014 0.50908 0.25147 0.51070 0.28398 0.50909 0.25149 0.51021 0.25007 0.51068 0.28391 0.51974 0.25765 0.51974 0.25752 0.51734 0.26682 0.51735 0.26682 0.51639 0.25986 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 N N 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 H H -0.214934 -0.301925 -0.033787 -0.034251 -0.457335 -0.457409 -0.710165 -0.710499 0.461424 -0.372034 -0.371939 -0.244462 -0.244460 -0.274323 0.201970 0.202226 0.195490 0.213928 0.213976 0.195485 0.273302 0.239644 0.239442 0.205318 0.239415 0.239726 0.205405 0.222606 0.222738 0.215841 0.215834 0.223753 0.00000 -1.09678680e+00 -6.38340912e-03 2.95476843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7878 -0.0162 0.7510 2.8872 -78.7047 -77.4622 -90.6789 0.0911 -4.5091 0.2918 3.5773 4.8197 -8.3970 0.0911 -4.5091 0.2918 0.0098 -0.6733 5.7399 6.6968 -0.4730 15.8730 -3.9800 -0.1068 4.1999 0.2336 -2513.8493 -866.8826 -386.7075 1.0609 -54.6213 -0.2053 -3.8603 3.2954 -6.4832 -568.1446 -574.5772 -228.7679 0.2047 1.6224 -0.0412 0 -576.7684634 6.285E-9 6.337E-5 2.6595995,3.583363,-6.2429625,0.0677457,-3.3523741,0.2169767 C01 [X(C12H18N2)] -1.0967868 -0.0063834 0.2954768 @ 0.000025376 -0.000026787 -0.000118126 0.000220639 -0.000006472 0.000032962 -0.000005989 -0.000087468 -0.000034567 0.000001335 0.000117281 0.000031257 -0.000141099 -0.000018858 -0.000096557 -0.000124174 0.000053145 -0.000073002 0.000017923 0.000002114 0.000045799 0.000000703 -0.000021680 0.000010309 -0.000161720 -0.000004337 0.000154633 0.000100816 0.000108163 -0.000037195 0.000082339 -0.000085535 -0.000070236 -0.000103021 -0.000062795 -0.000029656 -0.000077155 0.000076849 -0.000015914 0.000105701 -0.000019007 0.000040773 0.000053329 0.000050097 -0.000004198 0.000049911 -0.000069913 0.000036405 0.000059390 0.000003143 0.000114105 0.000010895 0.000085657 -0.000023867 0.000019938 -0.000064367 -0.000034719 0.000062025 -0.000010205 0.000130020 -0.000106749 -0.000006838 -0.000016172 0.000064675 -0.000037858 0.000021963 -0.000032887 -0.000011266 -0.000021611 -0.000049005 0.000041740 -0.000012357 -0.000029457 0.000014741 -0.000031778 0.000060986 0.000029044 0.000028278 -0.000039487 -0.000033923 -0.000005502 -0.000039561 0.000006776 -0.000002294 -0.000042804 -0.000014019 0.000006484 0.000005079 0.000042121 -0.000003587 0.000004856 -0.000046225 0.000002442 0.000007190 -0.000003318 -0.000024093 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000159002 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10013.inp" -scrdir="/scratch/" chk=000159002-Freq.chk nprocshared=8 mem=21GB #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 000159002 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 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 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 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| 0.000183 0.000066 0.006943 0.001464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.077653e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.6626274768 176 408 176 52 52 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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844172 0.000000 1.492193 2.474516 0.000000 1.492102 2.474734 2.572864 0.000000 2.500087 1.474163 1.546664 2.929244 0.000000 2.500753 1.474099 2.929758 1.546993 2.405606 0.000000 2.541095 3.141881 1.551760 3.380087 2.560513 3.871181 0.000000 2.540842 3.142275 3.379996 1.551696 3.871180 2.560185 3.504584 0.000000 1.414906 4.257339 2.506363 2.506063 3.791616 3.792195 3.240128 3.239525 0.000000 2.487914 5.157184 2.903688 3.834653 4.345559 4.975563 3.397641 4.481794 1.433626 0.000000 2.488091 5.157260 3.834928 2.903400 4.975114 4.346247 4.481836 3.396241 1.433665 2.438937 0.000000 3.776661 6.533399 4.312318 4.982767 5.746452 6.233603 4.679766 5.512309 2.479005 1.409220 2.809948 0.000000 3.776750 6.533447 4.982991 4.312057 6.233078 5.747143 5.512423 4.678539 2.478979 2.809850 1.409230 2.423030 0.000000 4.304177 7.147428 5.200637 5.200396 6.581329 6.581953 5.620483 5.619841 2.890090 2.460067 2.460145 1.413098 1.413127 0.000000 2.098854 3.381303 1.106267 3.430560 2.129066 3.794260 2.175910 4.370053 2.646790 2.550077 4.062183 3.892273 5.008285 4.965187 0.000000 2.098707 3.381480 3.430502 1.106208 3.793437 2.129577 4.370135 2.175791 2.646336 4.061507 2.550004 5.007709 3.892160 4.964820 4.098459 0.000000 2.831995 2.157048 2.176559 3.300544 1.119124 2.647970 3.495040 4.538857 3.998051 4.515639 5.121738 5.849633 6.326257 6.657598 2.335723 3.906618 0.000000 3.437966 2.119648 2.168136 3.941837 1.104616 3.369325 2.665017 4.676006 4.638041 4.965682 5.910299 6.356855 7.114501 7.329345 2.533111 4.866152 1.801809 0.000000 3.438326 2.119681 3.941916 2.168368 3.369460 1.104666 4.675119 2.663901 4.638284 5.910466 4.966016 7.114759 6.357231 7.329682 4.866699 2.534083 3.651484 4.212067 0.000000 2.833727 2.156944 3.302357 2.176920 2.648517 1.119046 4.540025 3.494639 3.999830 5.123330 4.517566 6.327952 5.851596 6.659468 3.909042 2.336033 2.394757 3.651442 1.801695 0.000000 3.852428 1.026674 3.387342 3.387708 2.103293 2.103264 3.964575 3.965212 5.267332 6.143225 6.143418 7.527228 7.527379 8.155932 4.198148 4.198542 2.579269 2.392581 2.393013 2.578730 0.000000 2.718024 4.045827 2.203513 3.658473 3.518816 4.511784 1.103885 3.582626 2.928913 2.889420 4.053118 3.990860 4.894137 4.894774 2.614081 4.518801 4.348785 3.733316 5.281272 5.182393 4.939815 0.000000 2.929102 2.787883 2.192428 3.273128 2.735550 3.605900 1.102981 3.043421 3.824006 4.269119 4.880326 5.535636 6.016503 6.320039 3.083959 4.349653 3.812998 2.822794 4.198368 4.476201 3.518383 1.795299 0.000000 3.475648 3.704907 2.196806 4.393403 2.889234 4.677711 1.106645 4.576339 4.121982 3.989205 5.443451 5.211599 6.386558 6.314471 2.436417 5.384750 3.769887 2.567721 5.503074 5.261969 4.355790 1.789125 1.790559 0.000000 2.930093 2.787477 3.274407 2.192289 3.606604 2.733713 3.045349 1.102971 3.825239 4.882662 4.269163 6.018807 5.536003 6.321467 4.351084 3.083556 4.475877 4.200289 2.818908 3.811438 3.517730 3.293742 2.297485 4.017146 0.000000 2.717360 4.045309 3.657085 2.203905 4.510625 3.518802 3.580631 1.103906 2.928193 4.052645 2.888639 4.893885 3.990289 4.894441 4.517503 2.615418 5.180413 5.280717 3.732815 4.349247 4.939539 3.312655 3.289215 4.672433 1.795280 0.000000 3.475370 3.707276 4.393929 2.197036 4.679061 2.890261 4.576906 1.106698 4.120417 5.442409 3.986076 6.385010 5.208293 6.311943 5.385076 2.435842 5.261924 5.505454 2.568458 3.770003 4.358844 4.674487 4.016294 5.627130 1.790390 1.788858 0.000000 2.749490 5.008953 2.560976 4.221008 3.971678 5.129013 2.939508 4.896325 2.202634 1.092915 3.445030 2.149518 3.901836 3.430651 1.930132 4.653968 4.177472 4.383178 6.135814 5.286470 5.935075 2.569967 3.965745 3.261786 5.078591 4.593259 5.937280 0.000000 2.749901 5.009217 4.221325 2.560841 5.128871 3.972639 4.895794 2.937154 2.202746 3.445059 1.092915 3.901923 2.149509 3.430701 4.654883 1.930959 5.285447 6.135863 4.383722 4.179762 5.935581 4.593429 5.075422 5.937383 3.964246 2.568578 3.257444 4.376444 0.000000 4.647488 7.283518 4.923879 5.950525 6.351922 7.127096 5.166523 6.472739 3.460465 2.162027 3.906405 1.096631 3.423287 2.178852 4.332486 6.046053 6.439119 6.826501 8.055231 7.202776 8.252136 4.454370 6.112740 5.499893 6.881460 5.849397 7.391936 2.447380 4.998427 0.000000 4.647651 7.283632 5.950740 4.923663 7.126686 6.352721 6.472486 5.164876 3.460450 3.906299 2.162017 3.423260 1.096627 2.178849 6.046753 4.332674 7.201313 8.055038 6.826978 6.441246 8.252432 5.849387 6.878541 7.393037 6.112329 4.453628 5.495836 4.998333 2.447338 4.340107 0.000000 5.398775 8.242150 6.267000 6.266776 7.657227 7.657862 6.629821 6.629189 3.984816 3.453723 3.453805 2.188091 2.188145 1.094731 5.974618 5.974282 7.707588 8.383297 8.383660 7.709470 9.250241 5.845020 7.342615 7.274330 7.344069 5.844780 7.271651 4.330392 4.330441 2.524307 2.524340 0.000000 C12H18N2 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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:32NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s3;s4;s1;s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3557091 0.4628926 0.3935141 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= 7260 NPrTT= 36394 LenC2= 6904 LenP2D= 23516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.91D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -576.497291265412 -576.579434225433 -0.082142960021 -576.750473601585 -0.171039376152 -576.753069364896 -0.002595763311 -576.767584834975 -0.014515470079 -576.768477337389 -0.000892502414 -576.768499222563 -0.000021885174 -576.768501499638 -0.000002277076 -576.768462342887 0.000039156751 -576.768462776058 -0.000000433170 -576.768462716497 0.000000059561 -576.768462942775 -0.000000226279 -576.768462950490 -0.000000007715 -576.768462951224 -0.000000000734 -576.768462951302 -0.000000000078 -576.768462951284 0.000000000018 -576.768462951 16 5.736971654429e+02 -3.176867202027e+03 1.107738946156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 2818572288 MDV= 2697144311 LenX= 2697144311 LenY= 2697112894 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= 15576 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 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= 6.51D-15 1.01D-09 XBig12= 3.41D+02 1.36D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 7.84D+01 1.71D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 2.89D-01 1.07D-01. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 6.74D-05 7.67D-04. 48 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 1.29D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 5.45D-13 6.94D-08. 1 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 3.63D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.966 -0.001 142.179 0.138 0.010 92.077 331.150 0.000 267.795 0.641 0.028 144.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1358.100S Fri Sep 1 20:56:47 2017 -14.00644 -13.98612 -9.93408 -9.93403 -9.93402 -9.92289 -9.92287 -9.89067 -9.89067 -9.88561 -9.88559 -9.88123 -9.87575 -9.87574 -0.86458 -0.82043 -0.75002 -0.71865 -0.67785 -0.65861 -0.63297 -0.61771 -0.59252 -0.56305 -0.53199 -0.51916 -0.48415 -0.47432 -0.44026 -0.42098 -0.42082 -0.40632 -0.39832 -0.37882 -0.37487 -0.37359 -0.37072 -0.35018 -0.34200 -0.33196 -0.32616 -0.31945 -0.31148 -0.29984 -0.29698 -0.29254 -0.28823 -0.27394 -0.23948 -0.20929 -0.17766 -0.15264 -0.02173 -0.00733 0.05462 0.07795 0.08973 0.10362 0.10727 0.11470 0.11702 0.12436 0.13043 0.13316 0.13566 0.13694 0.14761 0.14916 0.15399 0.16165 0.16526 0.17164 0.18194 0.19120 0.19192 0.20409 0.20879 0.21795 0.22686 0.22909 0.23851 0.24699 0.25970 0.26622 0.27323 0.27633 0.29384 0.30615 0.30659 0.30823 0.31063 0.33180 0.34188 0.35988 0.36478 0.37433 0.38331 0.38730 0.39086 0.39339 0.40098 0.40145 0.41646 0.42318 0.42420 0.42962 0.43489 0.44884 0.46106 0.46827 0.47587 0.48087 0.51271 0.51718 0.52171 0.53347 0.56404 0.57469 0.60813 0.61672 0.63923 0.65703 0.67343 0.69996 0.72928 0.75702 0.75789 0.81592 0.85548 0.87690 0.89821 0.90885 0.93219 0.94747 0.96818 0.97270 0.99929 1.01363 1.02411 1.02592 1.04970 1.05461 1.06025 1.10742 1.11967 1.12405 1.12758 1.14475 1.14497 1.17401 1.17874 1.21777 1.21822 1.27312 1.27515 1.32680 1.33244 1.41494 1.46146 1.51271 1.51618 1.61597 22.31757 22.50186 22.53705 22.57320 22.58283 22.61462 22.63987 22.65567 22.66478 22.68349 22.70740 22.79464 31.49399 31.59209 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 N N 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 H H -0.214906 -0.301951 -0.034013 -0.034104 -0.457255 -0.457421 -0.710119 -0.710570 0.461423 -0.371997 -0.371943 -0.244463 -0.244460 -0.274326 0.202004 0.202192 0.195487 0.213923 0.213973 0.195476 0.273305 0.239648 0.239444 0.205324 0.239424 0.239733 0.205410 0.222600 0.222735 0.215840 0.215834 0.223754 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 N N C C C C C C C C C C C C -0.214906 -0.028646 0.167991 0.168088 -0.047845 -0.047972 -0.025703 -0.026003 0.461423 -0.149398 -0.149208 -0.028623 -0.028626 -0.050572 0.00000 -1.10005458e+00 -1.78170686e-04 -2.83349289e-01 1.92965718e+02 -1.49673909e-03 1.42179319e+02 1.38454729e-01 9.63799324e-03 9.20766912e+01 -8.7102 -0.0007 -0.0004 -0.0003 7.9445 16.7631 54.7868 76.2867 137.1161 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 54.7113 76.2344 137.1158 140.9928 173.6111 212.4995 212.8683 251.3457 257.5391 313.5877 323.6580 336.0289 410.6536 410.8303 451.3341 466.6470 502.3472 533.1962 582.5734 617.0601 623.3165 684.4129 686.7210 751.4781 775.7525 802.1898 841.9746 846.5559 862.5986 901.0824 912.0522 948.5862 952.3078 967.1271 971.6533 974.4826 1004.0367 1035.1161 1043.2806 1082.2443 1092.2175 1096.0194 1128.1294 1144.6421 1150.1534 1172.8384 1195.8482 1211.7870 1252.8527 1276.1839 1285.8294 1306.6160 1325.0619 1329.5413 1332.0580 1360.8782 1364.9574 1374.5445 1380.9706 1381.7810 1400.9678 1437.9532 1448.1550 1454.5777 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