Gaussian 09 GINC-KIMIK2023 CBGUSER 000260097 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1872.inp" -scrdir="/scratch/" chk=000260097.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 000260097 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 12 12 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 3 6 20 3 7 21 4 17 8 18 19 6 7 9 10 11 14 22 23 12 13 15 24 16 25 15 26 16 27 28 29 30 31 32 1.4916 1.4212 1.0195 1.4917 1.4203 1.0192 1.5406 1.1351 1.5337 1.1103 1.1104 1.4371 1.4372 1.419 1.3872 1.3874 1.5264 1.1083 1.1083 1.4293 1.4292 1.4171 1.085 1.417 1.0849 1.3755 1.0865 1.3756 1.0864 1.0964 1.0964 1.0967 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 1 1 1 2 2 4 3 3 3 8 8 18 6 6 7 1 1 5 2 2 5 4 4 4 14 14 22 5 5 12 6 6 15 7 7 16 9 9 15 9 9 16 8 8 8 28 28 29 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 20 20 7 21 21 2 4 17 4 17 17 8 18 19 18 19 19 7 9 9 5 10 10 5 11 11 14 22 23 22 23 23 12 13 13 15 24 24 16 25 25 15 26 26 16 27 27 28 29 30 29 30 30 12 31 31 13 32 32 118.1099 116.3461 115.506 118.2024 116.4434 115.658 115.1608 110.9315 104.9036 110.9292 104.9094 109.5411 114.6166 108.7299 108.7141 109.7629 109.7554 104.7955 121.2537 119.2887 119.285 119.4367 119.9664 120.5865 119.4049 120.0069 120.5771 111.382 110.3067 110.3153 109.5332 109.5362 105.6028 118.9476 118.9575 122.0417 119.2694 121.2185 119.4859 119.2684 121.2229 119.482 120.3431 118.7155 120.9358 120.3374 118.7223 120.9346 111.8139 111.8162 111.153 107.3042 107.2479 107.2479 121.475 118.1849 120.3399 121.4827 118.1846 120.3325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 6 6 6 20 20 20 3 3 20 20 7 7 7 21 21 21 3 3 21 21 1 1 1 2 2 2 17 17 17 3 3 3 18 18 18 19 19 19 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 4 4 4 22 22 22 23 23 23 5 5 13 13 5 5 12 12 6 6 24 24 7 7 25 25 9 9 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 6 6 6 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 2 4 17 2 4 17 5 10 5 10 1 4 17 1 4 17 5 11 5 11 8 18 19 8 18 19 8 18 19 14 22 23 14 22 23 14 22 23 1 10 1 10 2 11 2 11 12 13 12 13 15 24 15 24 16 25 16 25 28 29 30 28 29 30 28 29 30 15 26 15 26 16 27 16 27 12 31 12 31 13 32 13 32 10 31 10 31 11 32 11 32 31.5543 158.5827 -83.2282 -112.4748 14.5537 132.7427 -12.6163 166.2195 131.7076 -49.4566 -31.4235 -158.4531 83.3557 113.2078 -13.8218 -132.013 12.3224 -166.4714 -132.58 48.6262 -64.6726 172.0918 58.5411 64.6463 -58.5893 -172.14 179.9897 56.7541 -56.7966 -179.9878 58.1587 -58.1246 -57.3085 -179.162 64.5547 57.3594 -64.4941 179.2226 -7.6728 173.4988 177.1372 -1.6912 7.8284 -173.3848 -176.9814 1.8054 -1.0999 176.3016 -176.3857 1.0159 -175.7882 2.3393 3.034 -178.8385 175.677 -2.4309 -3.1024 178.7896 -60.2008 60.1519 179.9763 62.0999 -177.5474 -57.723 177.4855 -62.1618 57.6626 2.5441 -178.3062 -174.7736 4.376 -2.5333 178.3224 174.7842 -4.3601 -1.5921 178.2577 -179.7525 0.0972 1.5854 -178.2534 179.7268 -0.112 -1.2249 178.9285 179.6445 -0.202 1.2607 -178.9039 -179.6142 0.2212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7628 LenP2D= 25512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.98D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00327 0.00373 0.00418 0.00531 0.01067 0.01469 0.01575 0.01727 0.01730 0.01784 0.01846 0.01957 0.01999 0.02008 0.02077 0.02077 0.02128 0.02132 0.02213 0.02223 0.03402 0.03543 0.04557 0.04796 0.04859 0.04916 0.05498 0.05517 0.07150 0.08327 0.08763 0.12190 0.12473 0.13080 0.14110 0.15670 0.15892 0.15984 0.15998 0.16000 0.16000 0.16002 0.16006 0.16011 0.16085 0.17769 0.21718 0.21857 0.22063 0.22169 0.22474 0.23433 0.23787 0.24828 0.25834 0.28750 0.29173 0.29589 0.30091 0.31644 0.31888 0.32545 0.32585 0.32798 0.32847 0.34068 0.34081 0.34206 0.34710 0.34764 0.35040 0.35225 0.35289 0.35402 0.35530 0.37180 0.37812 0.40004 0.40495 0.40717 0.42071 0.43677 0.44181 0.44434 0.46643 0.46820 0.48677 0.48907 0.50342 RFO step: Lambda=-1.54329283D-07. 1 2 3 0.00181531 0.00000214 0.00000000 0.00000188 0.00000121 0.00000121 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 R34 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 D89 D90 D91 2.78319 2.65122 1.92833 2.78334 2.65127 1.92837 2.91855 2.12029 2.91892 2.09764 2.09761 2.72537 2.72535 2.72602 2.65999 2.66001 2.91683 2.09074 2.09071 2.71161 2.71159 2.69317 2.07275 2.69315 2.07275 2.64422 2.07039 2.64424 2.07039 2.09180 2.09180 2.08840 2.07154 2.07154 2.09493 2.03497 2.06104 2.09472 2.03465 2.06074 1.88505 1.94134 1.90478 1.94143 1.90453 1.88629 2.00599 1.88540 1.88522 1.91719 1.91695 1.84599 2.09224 2.09464 2.09463 2.05497 2.13700 2.09068 2.05500 2.13697 2.09067 1.95784 1.90803 1.90803 1.92104 1.92115 1.84426 2.07295 2.07296 2.13689 2.09165 2.09637 2.09516 2.09167 2.09634 2.09517 2.09752 2.07916 2.10641 2.09751 2.07917 2.10641 1.94323 1.94325 1.93969 1.87683 1.87887 1.87886 2.11876 2.07276 2.09166 2.11874 2.07278 2.09166 0.77226 2.90739 -1.29619 -2.82583 -0.69070 1.38891 -0.41044 2.76657 -3.08886 0.08814 -0.77257 -2.90765 1.29603 2.82751 0.69243 -1.38708 0.41112 -2.76614 3.08751 -0.08974 -1.04833 3.08764 1.09843 1.05385 -1.09336 -3.08257 -3.13896 0.99702 -0.99220 -3.14146 1.00575 -1.00535 -1.01135 3.13586 1.12476 1.01203 -1.12395 -3.13505 -0.02458 3.08258 -3.10395 0.00321 0.02422 -3.08270 3.10359 -0.00332 -0.01659 3.09604 -3.09588 0.01676 3.11091 -0.03530 0.00543 -3.14078 -3.11067 0.03547 -0.00544 3.14069 -1.04658 1.04769 -3.14104 1.08199 -3.10692 -1.01246 3.10795 -1.08095 1.01350 0.02165 -3.13499 -3.08987 0.03667 -0.02173 3.13492 3.08979 -0.03674 -0.00038 3.13651 -3.13736 -0.00047 0.00048 -3.13646 3.13753 0.00059 -0.01342 3.13293 -3.13973 0.00662 0.01337 -3.13292 3.13967 -0.00663 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00005 0.00009 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00009 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00003 -0.00007 -0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00016 0.00011 -0.00014 -0.00016 0.00006 -0.00017 -0.00007 0.00019 -0.00024 0.00009 -0.00011 0.00013 0.00003 -0.00001 0.00015 -0.00018 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00007 0.00007 0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00062 0.00080 0.00093 0.00017 0.00035 0.00048 -0.00030 -0.00015 0.00009 0.00023 -0.00061 -0.00085 -0.00100 0.00000 -0.00024 -0.00038 0.00028 0.00018 -0.00028 -0.00038 -0.00151 -0.00128 -0.00136 -0.00141 -0.00119 -0.00126 -0.00142 -0.00119 -0.00126 0.00032 0.00032 0.00033 0.00018 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-0.00002 -0.00045 -0.00032 -0.00036 -0.00022 -0.00324 -0.00288 -0.00286 -0.00314 -0.00278 -0.00277 -0.00312 -0.00276 -0.00274 0.00053 0.00049 0.00052 0.00020 0.00016 0.00019 0.00015 0.00011 0.00014 -0.00038 -0.00044 -0.00027 -0.00033 0.00053 0.00040 0.00042 0.00029 -0.00004 -0.00008 0.00008 0.00004 0.00042 0.00061 0.00048 0.00067 -0.00057 -0.00074 -0.00043 -0.00060 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00014 0.00015 0.00014 0.00026 0.00033 0.00030 0.00037 -0.00022 -0.00032 -0.00026 -0.00036 -0.00026 -0.00017 -0.00045 -0.00036 0.00024 0.00015 0.00042 0.00033 -0.00012 -0.00021 -0.00019 -0.00028 0.00009 0.00018 0.00019 0.00028 2.78319 2.65111 1.92828 2.78332 2.65116 1.92832 2.91837 2.12057 2.91896 2.09764 2.09763 2.72546 2.72544 2.72583 2.65999 2.65999 2.91678 2.09071 2.09071 2.71161 2.71160 2.69310 2.07271 2.69309 2.07272 2.64412 2.07035 2.64413 2.07034 2.09175 2.09174 2.08834 2.07154 2.07153 2.09479 2.03483 2.06111 2.09465 2.03458 2.06092 1.88521 1.94138 1.90466 1.94123 1.90464 1.88630 2.00585 1.88532 1.88545 1.91703 1.91717 1.84591 2.09209 2.09471 2.09470 2.05509 2.13697 2.09059 2.05511 2.13695 2.09059 1.95775 1.90803 1.90794 1.92112 1.92123 1.84428 2.07295 2.07295 2.13690 2.09164 2.09637 2.09517 2.09165 2.09635 2.09518 2.09747 2.07923 2.10639 2.09747 2.07923 2.10639 1.94319 1.94324 1.93968 1.87687 1.87890 1.87887 2.11883 2.07278 2.09156 2.11882 2.07279 2.09156 0.77227 2.90729 -1.29633 -2.82626 -0.69125 1.38832 -0.41028 2.76679 -3.08820 0.08887 -0.77244 -2.90755 1.29617 2.82748 0.69237 -1.38710 0.41066 -2.76646 3.08716 -0.08996 -1.05157 3.08476 1.09557 1.05071 -1.09614 -3.08534 3.14111 0.99426 -0.99494 -3.14093 1.00623 -1.00484 -1.01114 3.13602 1.12495 1.01218 -1.12384 -3.13491 -0.02495 3.08214 -3.10422 0.00288 0.02474 -3.08230 3.10401 -0.00304 -0.01663 3.09597 -3.09581 0.01679 3.11133 -0.03470 0.00591 -3.14011 -3.11124 0.03472 -0.00587 3.14009 -1.04656 1.04772 -3.14101 1.08201 -3.10690 -1.01245 3.10810 -1.08081 1.01364 0.02191 -3.13466 -3.08957 0.03704 -0.02195 3.13460 3.08953 -0.03710 -0.00064 3.13634 -3.13781 -0.00083 0.00072 -3.13631 3.13795 0.00092 -0.01354 3.13272 -3.13991 0.00634 0.01346 -3.13274 3.13985 -0.00635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.009100 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.572856e-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 R34 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 3 6 20 3 7 21 4 17 8 18 19 6 7 9 10 11 14 22 23 12 13 15 24 16 25 15 26 16 27 28 29 30 31 32 1.4728 1.403 1.0204 1.4729 1.403 1.0204 1.5444 1.122 1.5446 1.11 1.11 1.4422 1.4422 1.4425 1.4076 1.4076 1.5435 1.1064 1.1064 1.4349 1.4349 1.4252 1.0969 1.4252 1.0969 1.3993 1.0956 1.3993 1.0956 1.1069 1.1069 1.1051 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 6 3 3 7 1 1 1 2 2 4 3 3 3 8 8 18 6 6 7 1 1 5 2 2 5 4 4 4 14 14 22 5 5 12 6 6 15 7 7 16 9 9 15 9 9 16 8 8 8 28 28 29 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 20 20 7 21 21 2 4 17 4 17 17 8 18 19 18 19 19 7 9 9 5 10 10 5 11 11 14 22 23 22 23 23 12 13 13 15 24 24 16 25 25 15 26 26 16 27 27 28 29 30 29 30 30 12 31 31 13 32 32 120.0305 116.5951 118.0887 120.0185 116.5768 118.0715 108.0052 111.2307 109.1356 111.2356 109.1216 108.0763 114.9346 108.0254 108.0153 109.847 109.8331 105.7672 119.8762 120.014 120.0136 117.7409 122.4412 119.787 117.7429 122.4392 119.7865 112.1757 109.3221 109.322 110.0675 110.0736 105.6685 118.7712 118.7721 122.4349 119.8429 120.1129 120.0437 119.8437 120.1116 120.0442 120.1789 119.127 120.6884 120.1785 119.1274 120.6884 111.339 111.3401 111.1361 107.5347 107.6513 107.6508 121.3957 118.7607 119.8431 121.3951 118.7613 119.8431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 6 6 6 20 20 20 3 3 20 20 7 7 7 21 21 21 3 3 21 21 1 1 1 2 2 2 17 17 17 3 3 3 18 18 18 19 19 19 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 2 2 5 5 4 4 4 22 22 22 23 23 23 5 5 13 13 5 5 12 12 6 6 24 24 7 7 25 25 9 9 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 6 6 6 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 2 4 17 2 4 17 5 10 5 10 1 4 17 1 4 17 5 11 5 11 8 18 19 8 18 19 8 18 19 14 22 23 14 22 23 14 22 23 1 10 1 10 2 11 2 11 12 13 12 13 15 24 15 24 16 25 16 25 28 29 30 28 29 30 28 29 30 15 26 15 26 16 27 16 27 12 31 12 31 13 32 13 32 10 31 10 31 11 32 11 44.2472 166.5811 -74.266 -161.9081 -39.5742 79.5787 -23.5165 158.5126 -176.9787 5.0503 -44.2651 -166.5961 74.257 162.0042 39.6732 -79.4737 23.5552 -158.4881 176.9015 -5.1418 -60.0651 176.9087 62.9353 60.3812 -62.645 -176.6184 180.1509 57.1248 -56.8487 -179.9925 57.6251 -57.6024 -57.946 179.6716 64.4441 57.9851 -64.3974 -179.6249 -1.4081 176.6188 -177.8432 0.1838 1.3874 -176.6256 177.8225 -0.1905 -0.9508 177.3902 -177.3809 0.9601 178.2421 -2.0226 0.3114 -179.9533 -178.2282 2.032 -0.312 179.9483 -59.9649 60.0284 -179.9682 61.9933 -178.0134 -58.01 178.0727 -61.934 58.0694 1.2404 -179.6218 -177.0366 2.1013 -1.245 179.6179 177.032 -2.1051 -0.0218 179.7085 -179.7573 -0.027 0.0273 -179.7061 179.7672 0.0338 -0.769 179.5036 -179.8932 0.3793 0.7662 -179.5033 179.8897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.518265 0.000000 1.491557 1.491658 0.000000 2.497997 2.498045 1.540588 0.000000 2.468270 2.467251 2.844933 4.278808 0.000000 1.421157 2.885094 2.498383 3.788478 1.437087 0.000000 2.885944 1.420294 2.498944 3.788026 1.437231 2.504807 0.000000 3.095090 3.094842 2.587294 1.533705 4.725890 4.241221 4.239366 0.000000 3.759082 3.758028 4.254000 5.697684 1.419022 2.464568 2.464646 6.080520 0.000000 2.431722 4.271492 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0.25906 1.17430 0.81403 0.74801 0.53715 0.93658 0.91581 0.79195 0.20021 0.10928 0.25897 1.17422 0.81436 0.72572 0.67867 0.86825 0.92567 0.92742 0.12377 0.22458 0.22881 1.17438 0.81412 0.75493 0.50863 0.91821 0.94546 0.75821 0.00083 0.09379 0.24609 1.17438 0.81412 0.75494 0.50856 0.91818 0.94531 0.75834 0.00038 0.09418 0.24610 0.50855 0.24249 0.51011 0.27227 0.51005 0.27195 0.50125 0.21637 0.50127 0.21615 0.51562 0.29070 0.51558 0.29047 0.51955 0.23842 0.51961 0.23884 0.52038 0.24117 0.52038 0.24117 0.51405 0.26972 0.51406 0.26980 0.51411 0.26004 0.51961 0.25838 0.51962 0.25845 3.5115 0.0075 1.2047 3.7124 -82.8636 -88.3931 -100.6884 0.0518 0.3156 0.0106 7.7847 2.2553 -10.0400 0.0518 0.3156 0.0106 -24.4864 -0.1110 -2.7539 -11.4062 -0.0350 6.1641 3.9326 -0.0316 9.6683 -0.1216 -3661.1442 -1245.9554 -285.0066 0.8151 -77.5252 0.9644 -1.2051 -40.4550 -2.2536 -818.4028 -715.9532 -312.8792 -0.4234 -18.3278 0.1237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383183 0.000000 1.472798 1.472880 0.000000 2.490340 2.490480 1.544429 0.000000 2.435551 2.435586 2.859031 4.308596 0.000000 1.402966 2.813866 2.491112 3.798075 1.442203 0.000000 2.813824 1.402991 2.491055 3.798160 1.442191 2.496399 0.000000 3.061798 3.064942 2.604335 1.544626 4.790976 4.285151 4.287662 0.000000 3.759851 3.759873 4.291319 5.751125 1.442546 2.498442 2.498427 6.173389 0.000000 2.463413 4.220697 3.773295 4.952061 2.465417 1.407609 3.779563 5.353785 2.863182 0.000000 4.220675 2.463420 3.773214 4.952200 2.465410 3.779574 1.407619 5.357804 2.863158 4.928604 0.000000 4.256718 4.910620 5.137060 6.563321 2.476392 2.854689 3.798463 6.953790 1.434922 2.463079 4.296912 0.000000 4.910601 4.256739 5.137021 6.563375 2.476395 3.798479 2.854691 6.955399 1.434912 4.296930 2.463069 2.515275 0.000000 4.479488 4.481479 3.965729 2.562835 6.329931 5.769455 5.771225 1.543521 7.716811 6.759053 6.762086 8.476485 8.477749 0.000000 3.753595 5.078849 4.923384 6.225187 2.833307 2.451326 4.274356 6.600346 2.456750 1.425166 5.122311 1.399263 3.783098 8.053942 0.000000 5.078836 3.753605 4.923309 6.225294 2.833314 4.274379 2.451335 6.603629 2.456744 5.122333 1.425155 3.783104 1.399272 8.056512 4.911552 0.000000 2.124013 2.123904 1.122009 2.172447 3.194487 2.892428 2.892069 3.543752 4.512517 4.053944 4.053394 5.323427 5.323176 4.734725 5.131237 5.130756 0.000000 3.428597 2.744149 2.162959 1.110025 4.901146 4.628166 4.122352 2.186836 6.320974 5.865366 5.065970 7.272134 6.958751 2.796349 7.071946 6.426819 2.455512 0.000000 2.746225 3.428496 2.162812 1.110006 4.902036 4.124107 4.628252 2.186643 6.321892 5.068228 5.865014 6.960197 7.272554 2.796433 6.428824 7.071838 2.453492 1.770277 0.000000 1.020427 3.303376 2.134487 2.659822 3.355798 2.087513 3.833742 3.173166 4.578028 2.655713 5.240873 4.841987 5.819189 4.384601 4.069740 6.075041 2.623825 3.695912 2.516256 0.000000 3.303473 1.020448 2.134377 2.660270 3.355707 3.833770 2.087371 3.179386 4.577886 5.240894 2.655488 5.819086 4.841795 4.389036 6.074998 4.069509 2.622835 2.513298 3.695081 4.142074 0.000000 2.718178 3.408505 2.836963 2.177343 4.585450 3.862181 4.398697 1.106371 5.894292 4.725586 5.575128 6.485301 6.820968 2.185963 5.986142 6.674961 3.845052 3.097299 2.543602 2.657693 3.797554 0.000000 3.403311 2.721660 2.836784 2.177330 4.583904 4.393872 3.864509 1.106355 5.892692 5.568382 4.730392 6.817114 6.486076 2.186029 6.668959 5.989591 3.846218 2.544125 3.097141 3.789519 2.666675 1.763302 0.000000 2.720947 4.867118 4.135958 5.075043 3.463276 2.175696 4.668242 5.436172 3.959940 1.096851 5.906113 3.450187 5.393673 6.702492 2.190763 6.193714 4.404904 6.067654 4.972733 2.480349 5.869951 4.696092 5.838590 0.000000 4.867080 2.720914 4.135849 5.075205 3.463263 4.668241 2.175693 5.441596 3.959918 5.906101 1.096854 5.393656 3.450188 6.706668 6.193687 2.190761 4.404230 4.969971 6.066803 5.869865 2.480081 5.846824 4.703477 6.833377 0.000000 5.352244 5.888461 6.202690 7.642619 3.467580 3.950289 4.681699 8.012308 2.188558 3.457533 4.941580 1.095605 2.749847 9.538402 2.173274 4.140632 6.351822 8.324843 8.052397 5.923913 6.750284 7.536573 7.825261 4.355355 6.020894 0.000000 5.888444 5.352264 6.202653 7.642665 3.467583 4.681713 3.950290 8.013724 2.188553 4.941600 3.457523 2.749851 1.095604 9.539543 4.140629 2.173280 6.351595 8.051009 8.325330 6.750410 5.923714 7.828867 7.537037 6.020909 4.355358 2.529076 0.000000 4.658996 5.096199 4.284323 2.833761 6.778724 6.019432 6.379854 2.202544 8.180406 6.871834 7.486368 8.815119 9.066960 1.106931 8.238834 8.756247 4.915571 3.160148 2.612955 4.329997 5.115515 2.558660 3.113676 6.650447 7.514078 9.896890 10.123081 0.000000 5.094710 4.659353 4.284612 2.834277 6.777820 6.378188 6.019503 2.202558 8.179348 7.483998 6.872511 9.065210 8.814659 1.106931 8.753925 8.239122 4.917069 2.613439 3.161268 5.112870 4.332171 3.113631 2.558376 7.511295 6.651854 10.121316 9.896303 1.785754 0.000000 5.138598 5.141903 4.793190 3.526056 6.869893 6.333826 6.336853 2.198622 8.190320 7.254722 7.260008 8.917824 8.920063 1.105132 8.499180 8.503728 5.668547 3.813212 3.812929 5.045395 5.052369 2.529327 2.529785 7.186349 7.193664 9.948813 9.950850 1.785632 1.785626 0.000000 4.634771 6.144092 5.889682 7.124649 3.929445 3.435049 5.370383 7.465632 3.451045 2.176274 6.195232 2.164768 4.675106 8.866789 1.096211 5.893229 6.066100 8.016457 7.224424 4.777359 7.148246 6.764701 7.601111 2.501786 7.273683 2.503952 4.851226 8.971838 9.626218 9.278173 0.000000 6.144083 4.634777 5.889594 7.124780 3.929452 5.370408 3.435061 7.469674 3.451040 6.195255 2.176271 4.675112 2.164776 8.870040 5.893230 1.096211 6.065527 7.222182 8.016107 7.148279 4.777113 7.608070 6.769368 7.273712 2.501796 4.851229 2.503960 9.628905 8.972483 9.283974 6.826452 0.000000 0.9640330 0.3532806 0.2739516 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= 187 187 187 188 188 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7607 LenP2D= 25420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.422814951031 -651.531032551345 -0.108217600314 -651.657269564279 -0.126237012935 -651.654825983872 0.002443580408 -651.716393669314 -0.061567685442 -651.716928677230 -0.000535007916 -651.717038849260 -0.000110172030 -651.717086720122 -0.000047870862 -651.716945397697 0.000141322425 -651.716945590309 -0.000000192611 -651.716946074329 -0.000000484021 -651.716946217716 -0.000000143387 -651.716946239947 -0.000000022230 -651.716946241424 -0.000000001477 -651.716946241581 -0.000000000158 -651.716946241629 -0.000000000048 -651.716946242 16 6.487310934525e+02 -3.615516230290e+03 1.264322520750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38152467e+00 2.95192265e-03 4.73961680e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001070618 0.015669644 0.008014265 -0.001048539 -0.015747359 0.007972448 -0.006881214 0.000042411 -0.021889482 -0.000133173 -0.000033295 -0.009189256 0.011878075 0.000021845 -0.004816916 0.016580678 0.003975846 -0.007326729 0.016533585 -0.003933198 -0.007344366 -0.003577020 0.000013948 0.002701845 -0.013806002 -0.000019123 0.002191318 -0.007701276 -0.004869578 0.001810038 -0.007646306 0.004758885 0.001826539 -0.008291734 0.013301371 -0.000606034 -0.008333235 -0.013215389 -0.000704626 0.004038752 -0.000029327 0.004821155 0.003481891 -0.016575377 0.002899257 0.003463975 0.016513466 0.003022938 0.004242793 -0.000056837 0.013289669 -0.002464616 0.000237937 0.001574859 -0.002485309 -0.000192041 0.001583105 0.002708491 -0.003460938 0.000136387 0.002716849 0.003528023 0.000194666 0.000289410 -0.000033166 0.000641657 0.000266235 0.000026483 0.000619540 0.004942014 -0.005008510 -0.001732463 0.004970177 0.005073002 -0.001701167 -0.006304744 -0.000126439 0.000934420 -0.006319888 0.000131148 0.000935918 0.001710892 -0.005332022 -0.003166038 0.001711184 0.005347226 -0.003154779 0.001654308 -0.000008059 0.005540106 -0.002569939 -0.002830587 0.000450643 -0.002555692 0.002830011 0.000471084 0.021889482 0.006596093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.728522612048 -651.728545563579 -0.000022951532 -651.728544991590 0.000000571989 -651.728545856430 -0.000000864840 -651.728545889766 -0.000000033336 -651.728545899045 -0.000000009279 -651.728545900399 -0.000000001355 -651.728545900433 -0.000000000034 -651.728545900459 -0.000000000026 -651.728545900 9 6.483086539600e+02 -3.604966633840e+03 1.259341706157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.22175 0.23171 1.17442 0.81414 0.75514 0.51762 0.91008 0.93818 0.75395 -0.00126 0.09792 0.24780 1.17442 0.81414 0.75514 0.51761 0.91008 0.93813 0.75400 -0.00133 0.09797 0.24785 0.51602 0.24251 0.51211 0.28738 0.51213 0.28730 0.49952 0.21858 0.49953 0.21869 0.51277 0.27355 0.51274 0.27322 0.51558 0.26872 0.51558 0.26872 0.51613 0.25053 0.51613 0.25053 0.51087 0.28283 0.51087 0.28279 0.51066 0.26603 0.51697 0.26664 0.51697 0.26664 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 C C H H H H H H H H H H H H H H H H -0.449922 -0.449578 -0.092721 -0.428022 -0.038054 0.362311 0.362035 -0.336267 0.478305 -0.458301 -0.458348 -0.492524 -0.492513 -0.691164 -0.207993 -0.208011 0.241469 0.200508 0.200572 0.281899 0.281782 0.213679 0.214037 0.215700 0.215701 0.233341 0.233344 0.206298 0.206346 0.223310 0.216388 0.216392 0.00000 1.47521649e+00 4.81116475e-04 -4.56486972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7496 0.0012 -1.1603 3.9250 -86.2554 -84.5231 -100.9428 0.0138 -3.8966 0.0327 4.3184 6.0506 -10.3691 0.0138 -3.8966 0.0327 -36.9111 -0.2052 -12.9735 -2.1162 -0.0698 -2.2454 5.8995 -0.1105 -5.1953 -0.0293 -3851.1598 -1238.2832 -280.2225 1.4220 -105.6196 1.4867 -0.5020 -53.7169 -1.3122 -826.9855 -734.4113 -311.6104 -0.1471 -40.9816 0.3034 0 -651.7285459 7.782E-9 3.585E-5 3.2106378,4.4984999,-7.7091377,0.0102811,-2.8970321,0.0243314 C01 [X(C14H16N2)] 1.4752165 0.0004811 -0.456487 @ -0.000022640 -0.000109920 0.000001936 0.000005710 0.000109264 0.000019453 0.000028487 0.000015651 0.000098308 -0.000062713 -0.000029933 -0.000012003 -0.000176777 -0.000002493 0.000025275 0.000041778 0.000040660 -0.000022648 0.000030505 -0.000033002 0.000006192 0.000019232 0.000020408 0.000047276 0.000096945 -0.000006579 -0.000013511 -0.000016282 -0.000006029 -0.000004431 -0.000006929 0.000000051 -0.000011319 -0.000006031 -0.000048900 0.000021857 -0.000002335 0.000056646 0.000024091 0.000012390 0.000003704 -0.000017138 0.000017670 0.000058693 -0.000012617 0.000008464 -0.000062680 -0.000014448 -0.000018223 -0.000008563 -0.000088023 0.000004455 -0.000006553 -0.000001055 0.000020308 -0.000001564 -0.000011510 0.000021024 0.000015469 -0.000024491 0.000031652 -0.000017506 -0.000011720 0.000001552 0.000009517 -0.000012495 -0.000015354 0.000004691 -0.000016111 -0.000004473 0.000013280 0.000027294 -0.000005535 -0.000013592 0.000027840 0.000016504 -0.000006237 -0.000013040 0.000016091 0.000005896 -0.000012516 -0.000011635 0.000013806 0.000003475 -0.000009145 -0.000015689 0.000009619 -0.000003868 0.000001706 -0.000019640 -0.000005682 0.000005991 0.000003037 -0.000005146 -0.000006193 0.000003063 196.16319999999996 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000260097 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2630.inp" -scrdir="/scratch/" chk=000260097-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 000260097 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 12 12 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000049 0.015019 0.004629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.792616e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.5877337719 192 448 192 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383183 0.000000 1.472799 1.472880 0.000000 2.490340 2.490480 1.544430 0.000000 2.435552 2.435586 2.859031 4.308596 0.000000 1.402967 2.813866 2.491112 3.798075 1.442203 0.000000 2.813825 1.402990 2.491054 3.798159 1.442191 2.496400 0.000000 3.061798 3.064942 2.604335 1.544626 4.790976 4.285151 4.287662 0.000000 3.759852 3.759873 4.291319 5.751125 1.442546 2.498443 2.498427 6.173389 0.000000 2.463414 4.220697 3.773295 4.952062 2.465417 1.407609 3.779563 5.353785 2.863182 0.000000 4.220675 2.463420 3.773214 4.952200 2.465410 3.779574 1.407619 5.357804 2.863158 4.928604 0.000000 4.256718 4.910619 5.137060 6.563320 2.476391 2.854688 3.798463 6.953789 1.434921 2.463079 4.296911 0.000000 4.910602 4.256739 5.137021 6.563375 2.476395 3.798479 2.854691 6.955399 1.434911 4.296929 2.463069 2.515274 0.000000 4.479487 4.481479 3.965729 2.562834 6.329931 5.769455 5.771225 1.543521 7.716811 6.759053 6.762086 8.476485 8.477749 0.000000 3.753595 5.078849 4.923384 6.225186 2.833307 2.451326 4.274356 6.600345 2.456750 1.425166 5.122310 1.399263 3.783098 8.053942 0.000000 5.078837 3.753605 4.923309 6.225294 2.833314 4.274380 2.451335 6.603629 2.456744 5.122333 1.425155 3.783103 1.399272 8.056511 4.911552 0.000000 2.124013 2.123904 1.122009 2.172447 3.194488 2.892428 2.892069 3.543752 4.512517 4.053944 4.053394 5.323426 5.323176 4.734724 5.131236 5.130757 0.000000 3.428597 2.744149 2.162959 1.110025 4.901146 4.628166 4.122351 2.186837 6.320974 5.865366 5.065970 7.272134 6.958751 2.796349 7.071946 6.426819 2.455512 0.000000 2.746224 3.428496 2.162813 1.110006 4.902036 4.124106 4.628252 2.186643 6.321891 5.068228 5.865013 6.960196 7.272554 2.796433 6.428823 7.071838 2.453492 1.770277 0.000000 1.020426 3.303376 2.134487 2.659822 3.355798 2.087512 3.833742 3.173166 4.578028 2.655713 5.240872 4.841987 5.819189 4.384601 4.069739 6.075040 2.623825 3.695912 2.516256 0.000000 3.303473 1.020448 2.134377 2.660271 3.355707 3.833770 2.087371 3.179387 4.577886 5.240894 2.655489 5.819086 4.841795 4.389035 6.074998 4.069509 2.622836 2.513298 3.695081 4.142074 0.000000 2.718177 3.408505 2.836964 2.177343 4.585450 3.862181 4.398697 1.106371 5.894292 4.725586 5.575128 6.485301 6.820968 2.185963 5.986141 6.674961 3.845052 3.097300 2.543602 2.657693 3.797555 0.000000 3.403311 2.721661 2.836784 2.177330 4.583904 4.393873 3.864510 1.106355 5.892692 5.568383 4.730392 6.817114 6.486077 2.186028 6.668959 5.989592 3.846219 2.544125 3.097141 3.789520 2.666676 1.763302 0.000000 2.720947 4.867118 4.135959 5.075044 3.463277 2.175696 4.668243 5.436172 3.959940 1.096852 5.906113 3.450188 5.393673 6.702492 2.190763 6.193715 4.404904 6.067654 4.972732 2.480348 5.869951 4.696092 5.838590 0.000000 4.867080 2.720914 4.135848 5.075204 3.463263 4.668241 2.175693 5.441595 3.959919 5.906101 1.096855 5.393656 3.450189 6.706667 6.193687 2.190761 4.404230 4.969970 6.066803 5.869865 2.480081 5.846824 4.703477 6.833377 0.000000 5.352244 5.888461 6.202690 7.642619 3.467580 3.950289 4.681699 8.012307 2.188558 3.457533 4.941580 1.095605 2.749847 9.538401 2.173273 4.140632 6.351822 8.324843 8.052396 5.923912 6.750284 7.536573 7.825261 4.355355 6.020894 0.000000 5.888445 5.352264 6.202652 7.642665 3.467582 4.681713 3.950290 8.013723 2.188553 4.941600 3.457522 2.749851 1.095603 9.539543 4.140630 2.173280 6.351595 8.051009 8.325330 6.750409 5.923714 7.828867 7.537038 6.020910 4.355358 2.529076 0.000000 4.658995 5.096199 4.284323 2.833760 6.778724 6.019431 6.379853 2.202544 8.180405 6.871834 7.486368 8.815118 9.066960 1.106931 8.238834 8.756246 4.915570 3.160148 2.612955 4.329997 5.115514 2.558660 3.113675 6.650447 7.514077 9.896889 10.123080 0.000000 5.094709 4.659353 4.284612 2.834276 6.777820 6.378188 6.019503 2.202558 8.179348 7.483998 6.872511 9.065209 8.814659 1.106931 8.753924 8.239122 4.917069 2.613439 3.161268 5.112870 4.332171 3.113631 2.558376 7.511294 6.651854 10.121316 9.896303 1.785753 0.000000 5.138598 5.141903 4.793190 3.526056 6.869893 6.333826 6.336853 2.198621 8.190320 7.254722 7.260007 8.917824 8.920063 1.105132 8.499180 8.503728 5.668547 3.813212 3.812929 5.045395 5.052369 2.529327 2.529784 7.186349 7.193663 9.948812 9.950849 1.785631 1.785626 0.000000 4.634772 6.144093 5.889683 7.124650 3.929446 3.435049 5.370384 7.465632 3.451046 2.176274 6.195232 2.164769 4.675106 8.866789 1.096212 5.893230 6.066100 8.016457 7.224424 4.777359 7.148246 6.764702 7.601112 2.501787 7.273684 2.503952 4.851227 8.971838 9.626218 9.278173 0.000000 6.144083 4.634776 5.889593 7.124779 3.929451 5.370408 3.435061 7.469673 3.451039 6.195255 2.176270 4.675111 2.164776 8.870039 5.893230 1.096211 6.065526 7.222181 8.016106 7.148278 4.777112 7.608069 6.769368 7.273712 2.501796 4.851229 2.503959 9.628904 8.972482 9.283974 6.826452 0.000000 C14H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.16319999999996 AuxInfo=1/0/N:14,8,15,16,4,12,13,10,11,9,6,7,3,5,1,2/E:(3,4)(6,7)(8,9)(11,12)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3/rA:32NNCCC3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;;s1s5;s2s5;s4;s5;s6;s7;s9;s9;s8;s10s12;s11s13;s3;s4;s4;s1;s2;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9640331 0.3532806 0.2739516 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7607 LenP2D= 25420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.437727372181 -651.544154039938 -0.106426667757 -651.658259014037 -0.114104974099 -651.059635392088 0.598623621949 -651.654159417297 -0.594524025208 -651.728154316294 -0.073994898997 -651.728533075443 -0.000378759149 -651.728581518356 -0.000048442913 -651.728591072407 -0.000009554051 -651.728549770030 0.000041302377 -651.728550129189 -0.000000359159 -651.728550101743 0.000000027446 -651.728550389077 -0.000000287334 -651.728550410114 -0.000000021037 -651.728550411393 -0.000000001279 -651.728550411556 -0.000000000163 -651.728550411568 -0.000000000011 -651.728550412 17 6.483086600287e+02 -3.604966514329e+03 1.259341570116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 5.77D+02 1.85D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 1.95D+02 2.99D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 8.68D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 2.95D-04 2.06D-03. 61 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 6.19D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 8.48D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 2.35D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.780 -0.003 197.017 15.446 0.007 90.323 429.794 -0.014 427.085 44.665 0.037 143.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1953.800S 2018-02-20T10:01:36.000+01:00 -14.01051 -14.01051 -9.97988 -9.93958 -9.93955 -9.91060 -9.90077 -9.89893 -9.89564 -9.89264 -9.89263 -9.88783 -9.88757 -9.88756 -9.88086 -9.88085 -0.88978 -0.82312 -0.77577 -0.72568 -0.72108 -0.68574 -0.66080 -0.63861 -0.62746 -0.58649 -0.55695 -0.55308 -0.52974 -0.51149 -0.48453 -0.46475 -0.45365 -0.43210 -0.41995 -0.41902 -0.40908 -0.38908 -0.38808 -0.37724 -0.35402 -0.35292 -0.34468 -0.34233 -0.33907 -0.32185 -0.30859 -0.30018 -0.30009 -0.29109 -0.28981 -0.28166 -0.26349 -0.23981 -0.20743 -0.17250 -0.14766 -0.04148 -0.02668 0.01992 0.04555 0.06349 0.07880 0.08378 0.09192 0.11176 0.11381 0.12321 0.13237 0.13356 0.13860 0.14434 0.15010 0.15433 0.15775 0.16126 0.16969 0.16985 0.17597 0.18883 0.20181 0.21581 0.21711 0.22142 0.22694 0.23061 0.23930 0.24585 0.25360 0.26154 0.27114 0.27630 0.28542 0.28813 0.29952 0.30543 0.30655 0.32550 0.32627 0.32927 0.34036 0.34917 0.35341 0.36357 0.37601 0.37751 0.38344 0.39273 0.39537 0.39825 0.40310 0.40408 0.41035 0.41694 0.41801 0.42917 0.42941 0.44545 0.44846 0.45401 0.48149 0.49392 0.49987 0.51725 0.52906 0.55309 0.57862 0.58976 0.59029 0.62262 0.62325 0.63341 0.65383 0.65837 0.67402 0.69415 0.71413 0.72577 0.74352 0.77816 0.79155 0.82765 0.85078 0.86995 0.89602 0.90920 0.92182 0.92356 0.93857 0.96957 0.97251 1.00317 1.00380 1.01260 1.02297 1.03767 1.06177 1.09262 1.10418 1.12422 1.13693 1.14549 1.16319 1.17483 1.18871 1.19936 1.21500 1.24910 1.25906 1.27756 1.29078 1.40209 1.45128 1.46443 1.53698 1.59622 22.28360 22.50035 22.50846 22.56913 22.58590 22.60845 22.62577 22.64403 22.66195 22.67495 22.70479 22.74028 22.77964 22.81278 31.54214 31.56417 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 C C H H H H H H H H H H H H H H H H -0.449834 -0.449490 -0.092801 -0.428053 -0.038027 0.362228 0.361951 -0.336231 0.478356 -0.458299 -0.458345 -0.492530 -0.492519 -0.691132 -0.207990 -0.208007 0.241483 0.200512 0.200574 0.281895 0.281778 0.213678 0.214035 0.215698 0.215699 0.233339 0.233343 0.206287 0.206335 0.223294 0.216385 0.216389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C C C C C C C -0.167940 -0.167712 0.148682 -0.026967 -0.038027 0.362228 0.361951 0.091482 0.478356 -0.242601 -0.242646 -0.259191 -0.259176 -0.055217 0.008394 0.008382 0.00000 1.45862225e+00 -9.43646937e-04 5.06821880e-01 2.23779910e+02 -3.10062283e-03 1.97016781e+02 1.54462556e+01 6.61722880e-03 9.03231474e+01 -12.6535 -0.0006 -0.0006 -0.0004 2.3655 3.6356 46.1937 57.7165 71.6590 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 46.1305 57.6794 71.5917 152.4857 155.3602 191.1541 214.2008 249.6126 254.5705 272.8294 280.7277 361.2532 417.9317 423.9243 454.5372 468.3368 469.8661 482.5519 502.9689 576.6254 585.4690 631.3145 640.3641 696.5849 718.8274 739.5706 749.5209 756.9580 785.2990 816.2213 822.4863 845.0217 850.1484 865.8716 876.7888 947.5821 956.1836 965.3811 1026.5557 1030.6513 1038.2537 1060.4280 1081.0753 1100.6306 1128.5975 1131.3388 1176.4258 1181.6522 1195.3126 1218.8495 1247.9744 1262.3964 1274.3965 1293.0709 1294.4910 1304.2133 1334.8994 1369.9768 1373.3876 1391.4758 1412.3603 1417.5330 1436.9523 1445.6270 1457.3647 1474.5902 1475.8556 1476.4065 1489.2145 1495.0768 1530.5342 1591.1457 1616.1155 1630.4925 2815.4178 2965.7470 2970.3628 2998.9165 3011.6251 3042.1598 3071.2895 3074.2483 3115.6949 3115.8352 3130.2105 3131.5276 3152.0193 3154.3738 3555.2851 3555.7196 4.1760 2.9217 1.7468 4.1835 3.8619 4.1861 1.2812 2.7755 2.2277 3.9844 2.9538 1.3948 2.8696 1.3542 3.0958 4.3062 4.0237 5.2421 4.0604 5.4610 5.7489 3.7922 2.8933 4.6807 5.5835 1.1112 1.3034 1.6369 4.9015 3.2590 2.9562 1.4242 2.5098 1.4658 1.6227 2.0128 1.3142 1.3504 1.7302 3.4824 3.1600 2.7998 1.8347 2.2113 1.8717 2.0989 1.6288 1.5213 1.3223 1.5475 1.4915 1.3768 1.7037 1.2293 1.4937 1.3323 1.4517 1.4833 3.3467 1.2233 1.8102 5.2671 7.0789 2.0128 1.1661 2.3793 1.0457 1.0721 1.1132 1.5924 4.5500 5.3185 7.5183 6.5310 1.0812 1.0582 1.0388 1.0607 1.0992 1.1006 1.1019 1.0986 1.0861 1.0860 1.0907 1.0902 1.0995 1.0987 1.0764 1.0775 0.0052 0.0057 0.0053 0.0573 0.0549 0.0901 0.0346 0.1019 0.0851 0.1747 0.1372 0.1073 0.2953 0.1434 0.3768 0.5565 0.5234 0.7192 0.6052 1.0698 1.1610 0.8905 0.6990 1.3382 1.6998 0.3581 0.4314 0.5526 1.7809 1.2792 1.1783 0.5992 1.0687 0.6475 0.7350 1.0648 0.7079 0.7415 1.0743 2.1795 2.0070 1.8550 1.2634 1.5783 1.4046 1.5828 1.3282 1.2515 1.1131 1.3545 1.3686 1.2927 1.6302 1.2110 1.4748 1.3352 1.5241 1.6403 3.7192 1.3955 2.1275 6.2358 8.6119 2.4783 1.4592 3.0481 1.3419 1.3769 1.4546 2.0971 6.2798 7.9335 11.5695 10.2299 5.0492 5.4838 5.4001 5.6204 5.8740 6.0013 6.1242 6.1173 6.2120 6.2122 6.2963 6.2992 6.4362 6.4412 8.0161 8.0263 0.0105 0.1169 0.0115 0.1081 1.4463 20.0639 0.0258 0.0198 0.0327 14.9390 0.8075 0.0671 52.2446 172.2058 4.3386 1.6323 1.9702 0.0050 0.0211 0.2909 1.8417 3.5818 0.6240 1.9426 34.7426 4.9198 0.2127 98.3206 9.0726 2.4188 76.0290 0.0886 3.8763 0.4707 8.8228 0.1673 0.0189 3.9129 1.1038 12.1940 17.1709 19.4022 0.3378 17.6209 2.2757 30.0152 0.1659 19.7700 0.7232 0.0079 2.7316 27.5848 8.0262 13.7867 0.9888 0.1372 0.2011 0.8143 14.1764 9.0290 25.8017 122.8749 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