Gaussian 09 GINC-KIMIK2033 CBGUSER 000226132 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:9,6,7,5,15,13,14,11,12,4,10,3,8,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.1/rA:34O1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s2s3;s5;s2;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25915.inp" -scrdir="/scratch/" chk=000226132.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 000226132 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 16 14 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 1 1 1 15.9949146 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 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 1.0078250 0 2 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 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 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 8 8 10 29 4 5 8 16 6 7 17 9 18 19 20 21 22 23 24 25 26 27 28 11 12 13 30 14 31 15 32 15 33 34 1.2147 1.4174 1.4309 1.0219 1.5555 1.5407 1.5301 1.1185 1.5295 1.5336 1.1206 1.5255 1.112 1.1073 1.0946 1.1014 1.095 1.0967 1.0937 1.0973 1.0977 1.097 1.095 1.4121 1.406 1.395 1.0859 1.3951 1.0951 1.3984 1.0896 1.3988 1.0902 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 4 4 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 18 4 4 4 20 20 21 4 4 4 23 23 24 1 1 2 5 5 5 26 26 27 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 29 29 5 8 16 8 16 16 6 7 17 7 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 3 3 26 27 28 27 28 28 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 126.5188 118.1707 115.3015 112.1479 110.3717 107.1712 108.5332 107.8991 110.6971 112.6526 110.166 106.6831 110.7819 108.2267 108.1271 112.0633 109.4005 109.502 109.7323 109.9293 106.0317 111.5677 111.7533 111.8099 107.3155 107.5411 106.5698 110.8952 112.2005 111.8621 107.1708 106.5886 107.8362 121.7444 124.5858 113.6694 111.6677 110.9042 112.1925 106.8338 107.6768 107.2991 117.2511 122.529 120.2198 119.3992 120.8852 119.7156 119.3393 120.3826 120.278 120.6129 119.5231 119.864 120.8048 119.3371 119.8581 119.6241 120.1881 120.1879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 29 29 8 8 29 29 5 5 5 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 5 5 16 16 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 18 18 18 19 19 19 2 2 12 12 2 2 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 1 3 1 3 11 12 11 12 6 7 17 6 7 17 6 7 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 0.016 179.7886 178.866 -1.3614 178.9806 -1.1604 0.102 179.961 -59.3014 176.4455 59.3116 61.8444 -62.4087 -179.5427 -177.5358 58.2111 -58.9228 -165.2002 72.8638 -42.9429 72.6015 -49.3345 -165.1412 -47.3981 -169.334 74.8593 -72.5022 107.7327 50.7712 -128.994 169.0117 -10.7535 -172.4984 -52.3458 67.0211 -48.5851 71.5675 -169.0656 69.7954 -170.0519 -50.685 -174.4197 -54.611 66.7346 60.2547 -179.9366 -58.591 -58.1864 61.6223 -177.0321 -60.1985 -179.2317 60.7954 61.5476 -57.4856 -177.4585 177.7879 58.7547 -61.2182 179.8462 -0.1234 -0.0161 -179.9858 -179.8448 0.1622 0.0101 -179.9829 0.0161 -179.9865 179.9861 -0.0165 -0.0039 179.9945 179.9891 -0.0125 -0.01 179.9948 179.9926 -0.0026 0.0038 179.999 -179.9946 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 41413 LenC2= 7627 LenP2D= 25174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.12D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00248 0.00322 0.00349 0.00420 0.00628 0.01271 0.01367 0.01467 0.01768 0.01984 0.02042 0.02077 0.02107 0.02109 0.02121 0.02131 0.02135 0.03171 0.03489 0.03793 0.04289 0.04768 0.04822 0.04866 0.04954 0.05345 0.05437 0.05501 0.05540 0.05573 0.05603 0.05886 0.08341 0.12178 0.15169 0.15541 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16017 0.16041 0.16061 0.17065 0.17651 0.17995 0.18595 0.21774 0.21995 0.22002 0.22530 0.23334 0.23865 0.25007 0.28140 0.28484 0.29058 0.29401 0.29929 0.31313 0.31553 0.31840 0.32519 0.32881 0.33233 0.33737 0.33956 0.34007 0.34029 0.34102 0.34153 0.34268 0.34306 0.34369 0.34794 0.34880 0.35181 0.35233 0.35434 0.40107 0.40850 0.41352 0.43806 0.44026 0.45588 0.45856 0.47247 0.48028 0.75096 RFO step: Lambda=-7.97396869D-08. 1 2 0.00085883 0.00000044 0.00000030 0.00000015 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 2.39844 2.64102 2.69344 1.93271 2.97300 2.93102 2.91173 2.10344 2.92344 2.92502 2.10045 2.91661 2.08844 2.09458 2.09013 2.08605 2.08634 2.08885 2.09348 2.08986 2.08922 2.08844 2.09212 2.68762 2.68584 2.66267 2.07527 2.66820 2.06191 2.67353 2.07047 2.67135 2.07097 2.06951 2.25613 2.01568 2.01130 1.96153 1.94741 1.85598 1.91508 1.88298 1.89789 1.98130 1.95065 1.83169 1.93244 1.88144 1.87939 1.97512 1.89296 1.89330 1.90924 1.91670 1.87367 1.91918 1.94017 1.95145 1.89284 1.88143 1.87663 1.92777 1.94956 1.94402 1.87693 1.87605 1.88654 2.14922 2.13431 1.99964 1.93922 1.93618 1.94469 1.87542 1.88575 1.87980 2.04658 2.14879 2.08781 2.10112 2.09157 2.09050 2.08117 2.08159 2.12042 2.09873 2.08632 2.09814 2.11730 2.07461 2.09128 2.08024 2.10004 2.10290 0.01242 -3.12291 3.14037 0.00503 3.12982 -0.01442 0.00185 3.14079 -1.04157 3.04069 1.00863 1.11813 -1.08280 -3.11486 -3.09817 0.98409 -1.04797 -2.88859 1.27278 -0.75705 1.21700 -0.90482 -2.93464 -0.84805 -2.96987 1.28349 -1.37743 1.75797 0.80831 -2.33948 2.86411 -0.28368 3.12806 -1.05877 1.03873 -0.94458 1.15178 -3.03392 1.10702 -3.07981 -0.98232 -3.01776 -0.92957 1.18195 1.03800 3.12619 -1.04547 -1.01486 1.07334 -3.09833 -1.07198 3.12612 1.03187 1.04066 -1.04443 -3.13868 3.09280 1.00771 -1.08654 3.13873 -0.00286 -0.00031 3.14129 -3.13866 0.00146 0.00022 3.14034 0.00040 -3.14146 -3.14119 0.00013 -0.00023 3.14095 -3.14032 0.00086 -0.00041 3.14129 3.14146 -0.00003 0.00033 -3.14137 -3.14085 0.00063 0.00000 -0.00003 -0.00006 -0.00001 0.00006 -0.00004 0.00008 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 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0.00017 0.00018 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00009 -0.00006 -0.00002 0.00015 -0.00014 0.00018 -0.00009 -0.00002 -0.00002 -0.00007 0.00002 0.00000 0.00001 0.00005 0.00006 0.00005 0.00007 0.00007 0.00003 0.00004 0.00004 0.00007 -0.00005 0.00000 0.00001 0.00005 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00020 0.00007 0.00013 -0.00004 0.00004 0.00007 0.00003 0.00003 -0.00014 0.00011 0.00013 -0.00007 -0.00002 -0.00006 -0.00012 -0.00001 0.00004 -0.00005 -0.00006 0.00000 0.00008 -0.00004 0.00002 0.00006 0.00000 0.00006 -0.00009 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00006 -0.00009 0.00007 0.00001 -0.00011 -0.00004 0.00001 0.00008 0.00004 0.00003 0.00009 -0.00018 0.00009 -0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00008 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00004 0.00000 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0.00002 -0.00018 0.00002 0.00016 -0.00003 0.00012 0.00005 0.00002 -0.00002 -0.00015 0.00015 0.00015 -0.00010 -0.00001 -0.00008 -0.00014 0.00001 0.00002 -0.00009 -0.00002 -0.00003 0.00012 -0.00006 -0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00003 0.00005 -0.00012 0.00004 0.00008 -0.00010 -0.00005 -0.00001 0.00009 0.00004 0.00004 0.00011 -0.00018 0.00008 -0.00003 0.00002 0.00000 -0.00004 -0.00003 0.00007 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00019 0.00014 0.00030 0.00043 0.00043 0.00032 0.00032 -0.00035 -0.00058 -0.00043 -0.00025 -0.00048 -0.00033 -0.00034 -0.00057 -0.00042 0.00089 0.00090 0.00079 0.00074 0.00075 0.00064 0.00092 0.00093 0.00082 -0.00074 -0.00090 -0.00068 -0.00084 -0.00078 -0.00094 -0.00093 -0.00094 -0.00095 -0.00062 -0.00063 -0.00064 -0.00084 -0.00085 -0.00086 0.00015 0.00013 0.00014 -0.00016 -0.00017 -0.00017 0.00002 0.00001 0.00002 -0.00056 -0.00058 -0.00058 -0.00055 -0.00057 -0.00057 -0.00043 -0.00045 -0.00045 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 2.39845 2.64091 2.69334 1.93269 2.97318 2.93089 2.91191 2.10335 2.92344 2.92502 2.10039 2.91662 2.08843 2.09459 2.09017 2.08610 2.08637 2.08890 2.09355 2.08989 2.08925 2.08847 2.09218 2.68756 2.68583 2.66265 2.07532 2.66816 2.06194 2.67355 2.07049 2.67137 2.07099 2.06953 2.25595 2.01570 2.01147 1.96150 1.94753 1.85602 1.91510 1.88297 1.89773 1.98145 1.95080 1.83159 1.93243 1.88136 1.87925 1.97513 1.89297 1.89321 1.90922 1.91667 1.87380 1.91912 1.94015 1.95149 1.89287 1.88146 1.87661 1.92776 1.94952 1.94398 1.87695 1.87608 1.88659 2.14910 2.13435 1.99971 1.93912 1.93613 1.94468 1.87551 1.88579 1.87984 2.04668 2.14861 2.08789 2.10109 2.09159 2.09050 2.08113 2.08156 2.12049 2.09870 2.08631 2.09818 2.11728 2.07462 2.09128 2.08027 2.10004 2.10287 0.01245 -3.12272 3.14051 0.00533 3.13025 -0.01399 0.00217 3.14111 -1.04191 3.04011 1.00820 1.11788 -1.08328 -3.11519 -3.09851 0.98352 -1.04839 -2.88770 1.27368 -0.75625 1.21774 -0.90407 -2.93400 -0.84713 -2.96893 1.28432 -1.37817 1.75707 0.80763 -2.34032 2.86333 -0.28462 3.12713 -1.05971 1.03778 -0.94520 1.15114 -3.03456 1.10618 -3.08066 -0.98318 -3.01762 -0.92944 1.18209 1.03784 3.12602 -1.04564 -1.01484 1.07335 -3.09831 -1.07254 3.12554 1.03128 1.04011 -1.04500 -3.13925 3.09236 1.00726 -1.08699 3.13871 -0.00284 -0.00033 3.14130 -3.13863 0.00146 0.00025 3.14035 0.00040 -3.14145 -3.14122 0.00011 -0.00026 3.14094 -3.14032 0.00088 -0.00040 3.14128 3.14145 -0.00005 0.00033 -3.14135 -3.14086 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.003271 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029890e-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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 8 8 10 29 4 5 8 16 6 7 17 9 18 19 20 21 22 23 24 25 26 27 28 11 12 13 30 14 31 15 32 15 33 34 1.2692 1.3976 1.4253 1.0227 1.5732 1.551 1.5408 1.1131 1.547 1.5479 1.1115 1.5434 1.1052 1.1084 1.106 1.1039 1.104 1.1054 1.1078 1.1059 1.1056 1.1052 1.1071 1.4222 1.4213 1.409 1.0982 1.4119 1.0911 1.4148 1.0956 1.4136 1.0959 1.0951 -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 = 0.0001|-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 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 8 8 10 4 4 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 18 4 4 4 20 20 21 4 4 4 23 23 24 1 1 2 5 5 5 26 26 27 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 29 29 5 8 16 8 16 16 6 7 17 7 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 3 3 26 27 28 27 28 28 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 129.2666 115.4901 115.2392 112.3875 111.5782 106.3395 109.7257 107.8871 108.7408 113.5203 111.7643 104.9481 110.7206 107.7988 107.6812 113.1663 108.4584 108.4778 109.3916 109.8186 107.3537 109.961 111.1634 111.8098 108.4518 107.798 107.5232 110.4533 111.7016 111.3843 107.5403 107.4895 108.0905 123.1414 122.2869 114.5707 111.1091 110.935 111.4228 107.4537 108.0452 107.7048 117.2602 123.1167 119.6229 120.3853 119.8379 119.7767 119.2424 119.2664 121.4912 120.2481 119.5375 120.2143 121.3121 118.8665 119.8214 119.1892 120.3234 120.4874 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 29 29 8 8 29 29 5 5 5 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 5 5 16 16 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 18 18 18 19 19 19 2 2 12 12 2 2 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 1 3 1 3 11 12 11 12 6 7 17 6 7 17 6 7 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 0.7117 -178.9298 179.9297 0.2882 179.3255 -0.8264 0.1058 179.954 -59.6774 174.2186 57.7903 64.0642 -62.0398 -178.4681 -177.512 56.384 -60.0443 -165.5038 72.9249 -43.3756 69.7292 -51.8421 -168.1426 -48.5895 -170.1608 73.5387 -78.9207 100.7243 46.3129 -134.0422 164.1013 -16.2538 179.2247 -60.6629 59.5146 -54.1206 65.9919 -173.8306 63.4275 -176.4601 -56.2826 -172.9051 -53.2604 67.7209 59.4729 179.1176 -59.9011 -58.1472 61.4976 -177.5212 -61.4198 179.1132 59.1216 59.6254 -59.8415 -179.8332 177.2042 57.7373 -62.2543 179.8359 -0.1637 -0.0178 179.9826 -179.832 0.0836 0.0127 179.9283 0.0232 -179.9924 -179.9772 0.0072 -0.0134 179.9631 -179.927 0.0495 -0.0234 179.9827 179.9923 -0.0016 0.0186 -179.9874 -179.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.14519999999993 AuxInfo=1/0/N:9,6,7,5,15,13,14,11,12,4,10,3,8,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.1/rA:34O1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s2s3;s5;s2;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301292 0.000000 2.434455 2.468085 0.000000 3.142123 3.455039 1.555482 0.000000 2.937081 3.592679 1.540654 2.569059 0.000000 3.055828 4.248074 2.567353 1.529455 3.065877 0.000000 3.729335 3.391584 2.533025 1.533602 3.912994 2.521040 0.000000 1.214661 1.417373 1.530097 2.533327 2.492669 3.050630 3.010788 0.000000 3.602962 3.803528 2.542898 3.911948 1.525477 4.550082 5.055864 3.104338 0.000000 2.910283 1.430866 3.849886 4.740534 4.855839 5.321755 4.492725 2.543634 4.911307 0.000000 4.302929 2.427310 4.867396 5.733534 5.946406 6.504242 5.244785 3.776880 5.840386 1.412117 0.000000 2.798358 2.487519 4.538647 5.342011 5.334447 5.545760 5.233629 3.030806 5.450646 1.405989 2.443251 0.000000 5.264906 3.709598 6.176980 7.009601 7.196686 7.646522 6.471217 4.960334 7.034675 2.423651 1.394992 2.804566 0.000000 4.139338 3.747305 5.923131 6.695627 6.704431 6.857667 6.461335 4.423461 6.717213 2.417686 2.800297 1.395078 2.417887 0.000000 5.207417 4.230260 6.629081 7.430821 7.529781 7.807016 7.005953 5.228469 7.422462 2.800445 2.426611 2.429337 1.398430 1.398819 0.000000 3.314658 2.516609 1.118541 2.167481 2.164260 3.503259 2.724508 2.191369 2.670860 3.938349 4.675018 4.908973 6.053091 6.232772 6.724509 0.000000 4.141655 4.337090 2.162426 1.120606 2.768898 2.160356 2.162654 3.477985 4.079213 5.696137 6.599484 6.387790 7.924978 7.750665 8.436684 2.445953 0.000000 2.587525 3.947992 2.179033 2.918456 1.111962 2.837251 4.309317 2.638976 2.170012 5.039772 6.282671 5.224177 7.428299 6.566199 7.557792 3.083295 3.292028 0.000000 3.912425 4.513356 2.176868 2.682748 1.107296 3.185057 4.122180 3.444608 2.169035 5.846745 6.879917 6.385254 8.174708 7.766665 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1.547856 3.965042 2.546285 0.000000 1.269198 1.397567 1.540823 2.575317 2.528454 3.144827 3.090790 0.000000 3.568302 3.920216 2.582886 3.966055 1.543405 4.627075 5.142125 3.140724 0.000000 2.993874 1.425309 3.862550 4.719617 4.934322 5.358979 4.463873 2.550735 5.041612 0.000000 4.392110 2.431296 4.862098 5.664117 6.019100 6.495663 5.137889 3.778109 5.994549 1.422227 0.000000 2.918690 2.503022 4.603943 5.406242 5.459567 5.678743 5.300059 3.088334 5.586193 1.421288 2.457863 0.000000 5.392203 3.732883 6.200960 6.973708 7.304570 7.680943 6.391293 4.995264 7.213606 2.456691 1.409026 2.837527 0.000000 4.282258 3.772941 5.999095 6.764980 6.851978 7.006577 6.518435 4.495165 6.878095 2.444240 2.814027 1.411948 2.439388 0.000000 5.356804 4.264903 6.691102 7.458624 7.673078 7.911880 7.002790 5.294145 7.607662 2.841096 2.448534 2.463026 1.414772 1.413616 0.000000 3.328001 2.510470 1.113092 2.167806 2.169146 3.528356 2.749618 2.171445 2.719840 3.920427 4.637629 4.933193 6.034556 6.259891 6.738379 0.000000 4.202652 4.293034 2.147717 1.111513 2.752102 2.163323 2.162498 3.488714 4.090954 5.654592 6.505544 6.430645 7.860818 7.797575 8.438887 2.423015 0.000000 2.583222 4.002616 2.170832 2.927488 1.105156 2.882560 4.350802 2.680497 2.176266 5.136564 6.376652 5.380259 7.569935 6.756016 7.742419 3.072377 3.261038 0.000000 3.933228 4.541215 2.173475 2.693648 1.108403 3.231974 4.139180 3.472923 2.184187 5.893958 6.905727 6.496972 8.237160 7.898524 8.682398 2.575380 2.396824 1.783440 0.000000 4.221624 5.123742 3.560296 2.187433 4.121185 1.106047 2.743091 4.138597 5.649129 6.172342 7.224972 6.503442 8.383330 7.772868 8.634250 4.342535 2.518693 3.919351 4.043099 0.000000 2.576438 3.919218 2.882340 2.201121 3.505767 1.103892 2.856396 2.831967 4.872886 4.796192 6.014604 4.896232 7.082469 6.165324 7.155850 3.879296 3.094709 3.079433 3.910912 1.792986 0.000000 3.432058 4.831490 2.883356 2.209364 2.802044 1.104041 3.517325 3.547218 4.304723 5.964706 7.178885 6.196461 8.372047 7.551107 8.543735 3.862602 2.498478 2.335997 2.772454 1.785706 1.780841 0.000000 4.803885 4.450821 3.542368 2.193960 4.773814 2.793137 1.105370 4.125826 6.059218 5.463663 6.084414 6.230694 7.276790 7.396191 7.870787 3.730725 2.489408 5.087688 4.766484 2.530655 3.226934 3.783814 0.000000 4.440129 3.327719 2.801951 2.211620 4.230645 3.522182 1.107823 3.394274 5.174030 4.429139 4.842280 5.500979 6.142456 6.667293 6.955623 2.506821 2.531415 4.843724 4.377296 3.772699 3.870126 4.386071 1.785278 0.000000 3.484223 2.937379 2.911660 2.206174 4.362096 2.811023 1.105909 2.828930 5.458117 3.766944 4.478487 4.473421 5.621914 5.613966 6.120067 3.210766 3.098230 4.587492 4.767720 3.082932 2.676077 3.853316 1.783154 1.791975 0.000000 3.111133 3.470607 2.863807 4.375064 2.198507 4.956674 5.397174 2.838630 1.105567 4.364017 5.349159 4.769603 6.459855 5.989094 6.744359 3.062462 4.741177 2.528309 3.109606 6.038523 4.959659 4.735992 6.398361 5.446351 5.496296 0.000000 4.335590 4.981694 3.540749 4.773445 2.195995 5.239992 6.074596 4.118848 1.105156 6.044606 7.026478 6.462758 8.198235 7.722252 8.515100 3.748731 4.776169 2.526864 2.521639 6.232320 5.530507 4.706016 6.923150 6.163518 6.431928 1.782297 0.000000 4.291754 4.049348 2.851346 4.217278 2.203628 5.174099 5.214331 3.578672 1.107103 5.203818 5.932711 5.978490 7.194324 7.229524 7.775311 2.532722 4.192268 3.107331 2.558875 6.127043 5.518752 4.980216 6.136642 5.014071 5.632307 1.790601 1.786400 0.000000 3.217579 1.022744 2.524110 3.416768 3.804378 4.555788 3.183868 2.056564 4.017986 2.078618 2.535616 3.381428 3.941771 4.522850 4.759971 2.120383 4.102626 4.398000 4.535395 5.337046 4.427739 5.166160 4.256848 2.811788 2.976334 3.752560 5.120731 3.874677 0.000000 4.896812 2.640253 4.810444 5.573547 6.030880 6.620204 4.943087 4.034055 5.984955 2.186996 1.098186 3.452965 2.174461 3.912211 3.441730 4.350377 6.279778 6.560847 6.803143 7.302092 6.307261 7.329852 5.868307 4.423112 4.460637 5.486505 7.049440 5.732159 2.294084 0.000000 2.201251 2.744102 4.327018 5.090905 4.990171 5.112192 5.229178 2.795706 5.229370 2.174136 3.442596 1.091117 3.928574 2.189441 3.457076 4.882234 6.132987 4.713205 6.039244 5.974682 4.255228 5.511146 6.126721 5.615468 4.443433 4.430642 6.010430 5.806382 3.747890 4.348881 0.000000 6.425739 4.600274 7.025013 7.768723 8.165830 8.576928 7.071462 5.930122 8.019519 3.445884 2.169783 3.933151 1.095648 3.436326 2.182235 6.731019 8.596145 8.514435 9.053422 9.236761 8.033079 9.303989 7.913942 6.696015 6.350728 7.301339 9.014699 7.884439 4.623329 2.494556 5.024166 0.000000 4.712370 4.662069 6.710478 7.437797 7.439301 7.483162 7.279929 5.173039 7.480653 3.432859 3.909928 2.165334 3.434124 1.095912 2.177191 7.092841 8.498144 7.197129 8.504134 8.236105 6.553798 7.960110 8.113378 7.541843 6.342556 6.551808 8.236648 7.946076 5.493493 5.008114 2.511157 4.345372 0.000000 6.371640 5.359933 7.783641 8.532024 8.745749 8.941715 8.035770 6.374032 8.642520 3.936231 3.441699 3.453827 2.182980 2.183689 1.095139 7.829312 9.521021 8.785041 9.764991 9.638386 8.146873 9.576622 8.867598 7.986699 7.122736 7.744819 9.522250 8.810937 5.834623 4.346581 4.362651 2.519056 2.514238 0.000000 1.0506543 0.3035538 0.2840693 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 41413 LenC2= 7600 LenP2D= 25027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.82D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.528350997577 -635.542599721586 -0.014248724009 -635.788554190106 -0.245954468520 -635.725006320329 0.063547869777 -635.894364656337 -0.169358336008 -635.916319637120 -0.021954980783 -635.916947807531 -0.000628170410 -635.917073447131 -0.000125639601 -635.917087043417 -0.000013596285 -635.917088317938 -0.000001274521 -635.917217166273 -0.000128848335 -635.917217564088 -0.000000397815 -635.917217539260 0.000000024828 -635.917217593975 -0.000000054715 -635.917217597758 -0.000000003782 -635.917217597993 -0.000000000235 -635.917217598035 -0.000000000043 -635.917217598045 -0.000000000009 -635.917217598 18 6.331700207252e+02 -3.463037887226e+03 1.201958020079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25843358e-01 -4.17189206e-01 -1.12306673e+00 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 8 7 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 1 1 1 0.000377635 0.024836310 0.068746844 0.001492138 0.001758362 0.006175588 -0.006434522 0.001609553 -0.002239701 -0.004305195 -0.004077841 -0.005494857 -0.005608858 0.000906579 0.005829341 0.000994526 0.002600379 0.008123995 -0.001002792 -0.005433824 0.002647821 0.008711175 -0.024459204 -0.077393119 -0.000356526 0.007197520 0.001082915 -0.016685906 -0.003406650 -0.008587834 -0.001891837 0.000377426 0.001058303 -0.008709164 0.004923850 0.013653639 0.006965655 -0.003037540 -0.008635425 0.005256305 0.002341003 0.006187596 0.010309703 0.001392168 0.003767612 0.001671855 0.000733435 0.004981391 0.005192686 0.001283384 0.001950877 0.001307383 -0.001630609 -0.003547523 -0.000367345 -0.001198436 -0.001261095 -0.003501756 -0.007015231 0.000468684 0.001473111 -0.000387423 -0.000300503 -0.004988482 0.004190299 0.001011788 -0.003546271 -0.004739972 0.001609940 0.001822940 -0.000040581 -0.008789516 0.004803979 0.001389056 0.002876480 0.005219773 0.000731779 0.001466139 -0.003219535 0.004769064 0.000498985 -0.000403461 -0.002771905 -0.007214144 -0.002834611 0.000566342 0.000714465 -0.003491059 -0.002424883 -0.006636463 0.002099870 -0.001457565 -0.004010057 0.002859433 -0.001108037 -0.003105799 0.000829526 0.001251583 0.003421869 0.005959630 0.000331609 0.000941764 0.077393119 0.011716732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.926037986027 -635.926059746351 -0.000021760324 -635.926059660111 0.000000086240 -635.926059837008 -0.000000176897 -635.926059854340 -0.000000017332 -635.926059857357 -0.000000003016 -635.926059857381 -0.000000000025 -635.926059857394 -0.000000000013 -635.926059857407 -0.000000000013 -635.926059857 9 6.325464214885e+02 -3.440079157378e+03 1.190836654807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51635 0.28428 0.51075 0.24312 0.51418 0.28746 0.51097 0.28896 0.50813 0.24163 0.51302 0.26078 0.51068 0.26801 0.51195 0.29133 0.51031 0.25551 0.51059 0.25387 0.51085 0.26984 0.51104 0.28919 0.49748 0.20227 0.51589 0.26533 0.50558 0.18631 0.51610 0.25821 0.51573 0.25787 0.51571 0.25573 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 33 34 O N 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 H H H -0.258355 -0.456456 -0.165837 -0.050488 -0.420761 -0.715430 -0.730257 0.177103 -0.710633 0.477541 -0.453158 -0.349645 -0.197725 -0.215053 -0.255736 0.189904 0.199371 0.246126 0.198357 0.200071 0.250241 0.226203 0.221306 0.196725 0.234181 0.235542 0.219310 0.199768 0.300249 0.218785 0.308108 0.225690 0.226400 0.228554 0.00000 -1.24792042e-01 -5.87319692e-01 -1.19469874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3172 -1.4928 -3.0366 3.3986 -82.7677 -94.3776 -89.5666 1.1980 2.4748 2.0953 6.1362 -5.4736 -0.6626 1.1980 2.4748 2.0953 59.5532 6.5929 -11.3216 -3.1153 2.2012 -0.3029 24.2105 -2.5144 1.0732 12.3323 -3889.4552 -975.4432 -607.6966 -76.8438 20.0994 -69.8946 28.9587 25.8863 54.4904 -878.6454 -772.9910 -270.3701 51.0451 2.6043 -19.6352 0 -635.9260599 3.852E-9 1.732E-5 4.5621394,-4.0694941,-0.4926454,0.8906702,1.839963,1.5578213 C01 [X(C13H19N1O1)] -0.124792 -0.5873197 -1.1946987 @ 0.000036151 -0.000001333 -0.000003295 0.000050090 0.000003658 0.000028249 -0.000076562 0.000026128 -0.000062085 -0.000015249 -0.000017996 0.000012088 0.000021834 -0.000017404 0.000016405 -0.000008886 -0.000006415 -0.000006151 -0.000011536 -0.000017181 0.000008884 0.000057409 0.000034439 -0.000004578 -0.000004490 0.000016610 0.000004690 -0.000015074 -0.000009893 -0.000024921 0.000009445 0.000017127 0.000034886 -0.000009984 -0.000007230 -0.000003214 -0.000006535 -0.000001871 -0.000006884 -0.000015432 -0.000001184 -0.000002265 -0.000007625 -0.000000661 -0.000001566 0.000005175 0.000017606 0.000026637 0.000020693 -0.000001996 0.000010272 0.000014559 0.000000727 -0.000003387 -0.000001124 -0.000008084 -0.000010007 -0.000010420 -0.000016135 -0.000004818 0.000007388 -0.000002371 0.000001828 -0.000006608 0.000007452 0.000003880 -0.000007405 -0.000011987 -0.000001341 0.000000997 0.000003486 -0.000024522 0.000002719 0.000005085 0.000004669 0.000008091 -0.000005587 0.000011712 -0.000013075 0.000000884 0.000004216 0.000002317 -0.000007610 -0.000017671 -0.000012298 0.000005590 0.000010618 -0.000003967 -0.000004547 -0.000017048 -0.000013400 0.000001306 0.000009705 -0.000001010 -0.000000910 -0.000005334 -0.000000010 -0.000000018 0.000005918 0.000003819 0.000000312 0.000004429 186.14519999999993 AuxInfo=1/0/N:9,6,7,5,15,13,14,11,12,4,10,3,8,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.1/rA:34O1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s2s3;s5;s2;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000226132 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:9,6,7,5,15,13,14,11,12,4,10,3,8,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.1/rA:34O1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s2s3;s5;s2;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11113.inp" -scrdir="/scratch/" chk=000226132-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 000226132 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 16 14 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 1 1 1 15.9949146 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 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 1.0078250 0 2 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 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 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| 0.000196 0.000064 0.088670 0.029658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.7700311197 188 436 188 56 56 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 34 34 34 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 0 0 186.14519999999993 AuxInfo=1/0/N:9,6,7,5,15,13,14,11,12,4,10,3,8,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.1/rA:34O1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s2s3;s5;s2;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345962 0.000000 2.464591 2.473493 0.000000 3.242460 3.426485 1.573245 0.000000 2.939200 3.650436 1.551031 2.596065 0.000000 3.206187 4.261149 2.609777 1.547020 3.122611 0.000000 3.901574 3.372951 2.583954 1.547856 3.965042 2.546286 0.000000 1.269198 1.397567 1.540823 2.575317 2.528454 3.144827 3.090790 0.000000 3.568301 3.920216 2.582885 3.966054 1.543405 4.627075 5.142125 3.140724 0.000000 2.993874 1.425309 3.862550 4.719616 4.934322 5.358979 4.463872 2.550735 5.041612 0.000000 4.392109 2.431296 4.862098 5.664116 6.019100 6.495663 5.137888 3.778108 5.994549 1.422227 0.000000 2.918690 2.503022 4.603943 5.406242 5.459567 5.678743 5.300059 3.088334 5.586193 1.421288 2.457863 0.000000 5.392202 3.732883 6.200960 6.973708 7.304570 7.680942 6.391292 4.995263 7.213606 2.456691 1.409025 2.837527 0.000000 4.282258 3.772940 5.999095 6.764979 6.851977 7.006576 6.518434 4.495164 6.878095 2.444239 2.814027 1.411948 2.439388 0.000000 5.356804 4.264903 6.691102 7.458623 7.673078 7.911880 7.002790 5.294145 7.607662 2.841096 2.448534 2.463026 1.414772 1.413616 0.000000 3.328001 2.510470 1.113091 2.167805 2.169147 3.528356 2.749618 2.171445 2.719840 3.920426 4.637628 4.933193 6.034555 6.259890 6.738379 0.000000 4.202652 4.293034 2.147717 1.111513 2.752101 2.163324 2.162499 3.488714 4.090953 5.654592 6.505544 6.430646 7.860818 7.797575 8.438887 2.423014 0.000000 2.583221 4.002615 2.170832 2.927487 1.105156 2.882560 4.350802 2.680497 2.176266 5.136564 6.376651 5.380259 7.569935 6.756015 7.742419 3.072377 3.261037 0.000000 3.933228 4.541216 2.173475 2.693648 1.108403 3.231974 4.139181 3.472924 2.184186 5.893958 6.905727 6.496972 8.237160 7.898524 8.682398 2.575380 2.396824 1.783441 0.000000 4.221624 5.123741 3.560297 2.187434 4.121185 1.106046 2.743091 4.138597 5.649129 6.172341 7.224972 6.503442 8.383329 7.772867 8.634250 4.342535 2.518694 3.919351 4.043099 0.000000 2.576439 3.919218 2.882341 2.201122 3.505768 1.103893 2.856396 2.831967 4.872886 4.796192 6.014604 4.896232 7.082468 6.165323 7.155850 3.879296 3.094710 3.079433 3.910913 1.792986 0.000000 3.432058 4.831491 2.883357 2.209365 2.802043 1.104042 3.517326 3.547219 4.304723 5.964706 7.178884 6.196461 8.372047 7.551106 8.543735 3.862602 2.498478 2.335996 2.772454 1.785707 1.780841 0.000000 4.803885 4.450821 3.542368 2.193960 4.773814 2.793137 1.105370 4.125826 6.059218 5.463663 6.084414 6.230694 7.276790 7.396191 7.870787 3.730724 2.489408 5.087687 4.766484 2.530654 3.226934 3.783813 0.000000 4.440129 3.327718 2.801951 2.211620 4.230644 3.522182 1.107823 3.394274 5.174029 4.429139 4.842280 5.500980 6.142456 6.667292 6.955623 2.506821 2.531415 4.843723 4.377296 3.772699 3.870127 4.386071 1.785278 0.000000 3.484223 2.937378 2.911661 2.206174 4.362095 2.811024 1.105909 2.828930 5.458117 3.766942 4.478486 4.473420 5.621913 5.613965 6.120067 3.210765 3.098231 4.587492 4.767720 3.082932 2.676077 3.853316 1.783155 1.791975 0.000000 3.111133 3.470607 2.863807 4.375064 2.198507 4.956674 5.397175 2.838630 1.105567 4.364018 5.349159 4.769602 6.459855 5.989094 6.744360 3.062462 4.741177 2.528309 3.109606 6.038523 4.959659 4.735991 6.398361 5.446351 5.496296 0.000000 4.335590 4.981695 3.540749 4.773446 2.195995 5.239993 6.074597 4.118849 1.105156 6.044607 7.026478 6.462758 8.198235 7.722252 8.515100 3.748732 4.776169 2.526864 2.521639 6.232320 5.530507 4.706016 6.923150 6.163518 6.431928 1.782297 0.000000 4.291754 4.049348 2.851345 4.217278 2.203628 5.174099 5.214331 3.578673 1.107103 5.203819 5.932712 5.978490 7.194324 7.229524 7.775311 2.532723 4.192268 3.107331 2.558875 6.127043 5.518752 4.980215 6.136642 5.014071 5.632307 1.790601 1.786400 0.000000 3.217578 1.022743 2.524110 3.416767 3.804378 4.555788 3.183868 2.056563 4.017986 2.078618 2.535616 3.381427 3.941770 4.522849 4.759971 2.120382 4.102626 4.398000 4.535395 5.337045 4.427739 5.166160 4.256848 2.811788 2.976333 3.752560 5.120731 3.874677 0.000000 4.896812 2.640253 4.810444 5.573547 6.030880 6.620205 4.943086 4.034055 5.984955 2.186996 1.098185 3.452965 2.174461 3.912210 3.441730 4.350377 6.279778 6.560847 6.803144 7.302092 6.307261 7.329853 5.868308 4.423112 4.460637 5.486505 7.049441 5.732160 2.294084 0.000000 2.201251 2.744103 4.327018 5.090905 4.990171 5.112192 5.229178 2.795706 5.229370 2.174136 3.442596 1.091117 3.928574 2.189441 3.457076 4.882234 6.132988 4.713205 6.039244 5.974682 4.255228 5.511146 6.126721 5.615468 4.443432 4.430642 6.010430 5.806383 3.747890 4.348881 0.000000 6.425739 4.600274 7.025014 7.768723 8.165831 8.576928 7.071462 5.930123 8.019519 3.445885 2.169784 3.933152 1.095648 3.436326 2.182235 6.731018 8.596145 8.514435 9.053423 9.236761 8.033079 9.303990 7.913943 6.696016 6.350728 7.301339 9.014700 7.884440 4.623329 2.494556 5.024166 0.000000 4.712369 4.662069 6.710478 7.437797 7.439301 7.483162 7.279929 5.173038 7.480653 3.432859 3.909928 2.165333 3.434123 1.095912 2.177191 7.092840 8.498144 7.197128 8.504134 8.236105 6.553797 7.960110 8.113378 7.541843 6.342556 6.551807 8.236648 7.946076 5.493493 5.008113 2.511157 4.345372 0.000000 6.371641 5.359933 7.783642 8.532024 8.745749 8.941716 8.035770 6.374032 8.642520 3.936231 3.441700 3.453828 2.182980 2.183690 1.095139 7.829312 9.521022 8.785041 9.764991 9.638386 8.146873 9.576623 8.867599 7.986700 7.122736 7.744819 9.522250 8.810938 5.834622 4.346580 4.362651 2.519056 2.514239 0.000000 C13H19NO 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 0 0 186.14519999999993 AuxInfo=1/0/N:9,6,7,5,15,13,14,11,12,4,10,3,8,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.3,15.1/rA:34O1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s2s3;s5;s2;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0506543 0.3035538 0.2840693 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= 41413 LenC2= 7600 LenP2D= 25027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.82D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.546452668681 -635.498233579111 0.048219089570 -635.772447965040 -0.274214385929 -635.778644478843 -0.006196513804 -635.877893534413 -0.099249055569 -635.925181313540 -0.047287779128 -635.925704162796 -0.000522849256 -635.925883824723 -0.000179661927 -635.925892207275 -0.000008382552 -635.926001669930 -0.000109462655 -635.926001583793 0.000000086137 -635.926001967613 -0.000000383820 -635.926002029480 -0.000000061867 -635.926002072273 -0.000000042793 -635.926002073745 -0.000000001472 -635.926002073811 -0.000000000065 -635.926002073831 -0.000000000020 -635.926002074 17 6.325467562331e+02 -3.440079647366e+03 1.190836857940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209723. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 3.49D+02 1.37D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 6.43D+01 2.08D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.77D-01 6.51D-02. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 4.91D-05 8.64D-04. 52 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.32D-08 1.60D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 1.34D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 5.25D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.411 -4.332 110.536 -2.533 9.811 138.420 340.114 -12.347 160.797 -10.376 35.905 290.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962.900S Sat Dec 9 00:34:09 2017 -18.73634 -14.04374 -10.00229 -9.95544 -9.91405 -9.91153 -9.91029 -9.90993 -9.90548 -9.90333 -9.89865 -9.89173 -9.88579 -9.88087 -9.87335 -0.94943 -0.86299 -0.77168 -0.74471 -0.69022 -0.68009 -0.67637 -0.62428 -0.61202 -0.57853 -0.55955 -0.53208 -0.52009 -0.50407 -0.47927 -0.44338 -0.43854 -0.41829 -0.39766 -0.38970 -0.38858 -0.37936 -0.37317 -0.36859 -0.36344 -0.35096 -0.33998 -0.33318 -0.32134 -0.32022 -0.31889 -0.30479 -0.30389 -0.29184 -0.28787 -0.27900 -0.27509 -0.26457 -0.22696 -0.20082 -0.19658 -0.05225 -0.03832 -0.00266 0.04089 0.08989 0.09399 0.09788 0.10406 0.10645 0.11211 0.12774 0.13174 0.13261 0.13512 0.14224 0.14583 0.14937 0.15624 0.16387 0.16842 0.17300 0.17896 0.18298 0.18751 0.19518 0.20455 0.20966 0.21505 0.22147 0.22340 0.23063 0.23473 0.25398 0.26454 0.27041 0.27580 0.28384 0.28692 0.29694 0.29841 0.30741 0.31601 0.32166 0.33092 0.34079 0.34631 0.35327 0.36065 0.37201 0.37660 0.37826 0.38731 0.39248 0.39718 0.40665 0.40790 0.41586 0.42816 0.43424 0.44563 0.45307 0.46109 0.47528 0.48804 0.49129 0.50858 0.52536 0.54372 0.55392 0.58217 0.59901 0.60881 0.62136 0.62722 0.64715 0.65881 0.66418 0.69396 0.70912 0.75635 0.80738 0.81996 0.84385 0.87696 0.88763 0.90476 0.91054 0.91841 0.95158 0.96535 0.98612 1.00186 1.01132 1.02795 1.04557 1.05765 1.07284 1.08404 1.09599 1.10190 1.11597 1.13092 1.13553 1.15366 1.16199 1.18461 1.19719 1.22302 1.27573 1.28035 1.33145 1.35517 1.37135 1.40764 1.47312 1.52883 1.79358 22.29501 22.43465 22.54379 22.55221 22.56389 22.58616 22.63298 22.64530 22.65724 22.67092 22.67552 22.68739 22.77030 31.51596 41.59327 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 33 34 O N 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 H H H -0.258569 -0.456694 -0.165687 -0.049967 -0.420792 -0.715577 -0.730355 0.177351 -0.710668 0.478033 -0.453022 -0.350103 -0.197741 -0.215093 -0.255774 0.189826 0.199214 0.246116 0.198335 0.200072 0.250224 0.226200 0.221309 0.196711 0.234172 0.235539 0.219318 0.199768 0.300292 0.218792 0.308116 0.225695 0.226397 0.228562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.258569 -0.156402 0.024138 0.149246 0.023659 -0.039081 -0.078163 0.177351 -0.056043 0.478033 -0.234230 -0.041987 0.027955 0.011305 -0.027211 0.00000 -1.38383828e-01 -3.71832459e-01 -1.27676140e+00 2.09410781e+02 -4.33163935e+00 1.10535908e+02 -2.53332023e+00 9.81101907e+00 1.38420079e+02 -16.7223 -12.4509 -0.0008 -0.0003 0.0008 1.7936 17.4949 37.6752 51.7873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1210 37.5503 51.3244 82.3326 92.3719 116.0451 152.6637 169.2421 202.7416 217.7023 241.4687 263.2221 277.4876 293.6825 319.9463 340.5288 384.7331 406.9453 434.9965 465.1011 517.6060 583.5569 613.3332 652.9417 659.6609 697.0425 729.1976 769.7147 791.1395 805.8736 834.9300 842.9242 893.3166 916.3910 917.7872 930.8248 956.1697 968.1459 972.4935 984.4707 1000.5448 1025.3549 1038.8803 1066.6863 1087.0032 1095.6234 1113.7095 1146.5751 1171.6676 1173.0546 1184.7244 1186.4044 1249.3221 1258.2918 1263.8305 1290.4829 1313.1441 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