Gaussian 09 GINC-KIMIK2035 CBGUSER 000029447 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.6054999999999 0 1 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25283.inp" -scrdir="/scratch/" chk=000029447.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029447 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 35 14 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 34.9688527 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 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 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 15 4 7 10 11 12 28 5 8 17 6 18 19 7 20 21 22 23 9 11 12 13 24 25 26 27 14 15 29 16 30 16 31 1.7231 1.4766 1.463 1.4574 1.3691 1.3767 1.0107 1.5398 1.5143 1.0984 1.5223 1.0951 1.0972 1.5154 1.094 1.0971 1.0974 1.0944 1.4229 1.3756 1.3964 1.409 1.0956 1.0959 1.0952 1.0812 1.3994 1.3996 1.0866 1.3978 1.0848 1.3935 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 11 11 12 2 2 2 5 5 8 4 4 4 6 6 18 5 5 5 7 7 20 2 2 2 6 6 22 4 4 9 8 8 12 2 2 2 24 24 25 3 3 8 3 3 9 9 9 15 12 12 16 1 1 13 14 14 15 2 2 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 10 10 12 28 28 5 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 11 11 12 13 13 24 25 26 25 26 26 8 27 27 9 14 14 15 29 29 16 30 30 13 16 16 15 31 31 106.3649 113.2143 112.0925 110.171 124.9623 124.8667 104.6937 112.6659 109.9598 112.6913 107.1272 109.4788 105.1561 114.5519 109.4324 110.8327 109.3375 107.4613 103.6508 112.2244 109.8388 112.5605 110.4064 108.1242 101.9351 111.8913 112.1111 110.2208 111.6059 108.9613 126.5139 125.7477 107.7384 107.0537 134.1723 118.774 110.3067 112.3382 110.7383 108.2109 106.7702 108.2772 107.92 120.3971 131.6829 107.1169 130.2191 122.664 119.1957 120.2976 120.5067 117.5438 121.4656 120.9906 119.51 119.7099 120.78 121.0424 118.5586 120.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 12 12 28 28 11 11 28 28 2 2 2 8 8 8 17 17 17 2 2 5 5 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 11 11 4 4 9 9 8 8 13 13 8 8 12 12 3 3 9 9 9 9 29 29 12 12 30 30 1 1 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 17 5 8 17 6 22 23 6 22 23 24 25 26 24 25 26 8 27 8 27 9 14 9 14 6 18 19 6 18 19 6 18 19 9 11 9 11 9 11 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 12 13 12 13 3 27 3 27 3 14 3 14 15 29 15 29 16 30 16 30 1 16 1 16 15 31 15 31 14 31 14 31 -28.3018 -151.101 86.4787 -151.8379 85.3629 -37.0574 42.4868 -75.2664 161.9661 166.7201 48.9669 -73.8006 -179.359 59.8227 -61.3844 60.3122 -60.506 178.2869 -0.0057 179.9748 -179.9947 -0.0143 -0.0052 179.9946 179.9839 -0.0163 2.8256 -119.1003 120.1707 125.6083 3.6823 -117.0466 -113.9237 124.1504 3.4215 -122.4324 57.6105 119.3672 -60.5899 0.258 -179.699 22.3169 144.0341 -95.6572 146.6273 -91.6554 28.6532 -95.0927 26.6246 146.9332 -39.3944 79.5507 -159.2297 -160.8866 -41.9414 79.2781 78.1848 -162.87 -41.6504 -179.9806 0.0122 -0.0172 179.9756 179.9779 0.0004 0.0141 -179.9634 0.0136 -179.9862 -179.9805 0.0197 -179.9992 0.0242 -0.007 -179.9836 179.995 -0.0079 -0.0052 179.9919 -179.9726 -0.0197 0.004 179.9568 -0.0222 179.9917 179.9807 -0.0054 179.9878 -0.0264 0.035 -179.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7739 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.61D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00451 0.00842 0.00926 0.01380 0.01838 0.01942 0.01980 0.02022 0.02040 0.02065 0.02096 0.02111 0.02136 0.02143 0.02151 0.02243 0.02652 0.03234 0.03424 0.04626 0.04748 0.05157 0.05285 0.05652 0.06150 0.06415 0.06831 0.07019 0.07171 0.07232 0.07538 0.08176 0.09417 0.10332 0.13179 0.15221 0.15391 0.15976 0.15987 0.16001 0.16006 0.16022 0.16035 0.16248 0.18143 0.19026 0.21161 0.22415 0.23688 0.24221 0.24869 0.24913 0.25009 0.26772 0.27812 0.27968 0.30081 0.31442 0.32914 0.33847 0.33992 0.34029 0.34051 0.34169 0.34207 0.34221 0.34293 0.34404 0.34453 0.34909 0.35131 0.35352 0.35514 0.35953 0.37131 0.38665 0.39904 0.41491 0.43823 0.45389 0.45864 0.45959 0.46436 0.47320 0.49847 0.51935 RFO step: Lambda=-3.04400529D-08. 1 2 0.00084304 0.00000026 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.46507 2.82268 2.80050 2.78127 2.65282 2.64349 1.92230 2.97424 2.85251 2.12070 2.94765 2.08303 2.08697 2.91498 2.08604 2.08590 2.11924 2.08836 2.74273 2.63534 2.72639 2.68683 2.08795 2.11646 2.08600 2.05508 2.66763 2.64770 2.06686 2.66419 2.06977 2.68456 2.06629 1.85889 1.99862 2.00381 1.90632 2.18704 2.18971 1.81837 1.95425 1.92111 1.99926 1.88312 1.88586 1.84012 1.93398 1.91985 1.94930 1.94441 1.87693 1.80932 1.96716 1.92526 1.96062 1.91310 1.88770 1.79516 1.95386 1.92975 1.92548 1.97833 1.88202 2.21580 2.20616 1.86045 1.87695 2.32633 2.07990 1.91754 1.97082 1.91515 1.88651 1.88759 1.88409 1.91468 2.13226 2.23622 1.86638 2.28175 2.13505 2.05065 2.12264 2.10989 2.05770 2.12890 2.09659 2.07244 2.05495 2.15580 2.08727 2.10464 2.09127 -0.55301 -2.72311 1.46204 -2.78761 1.32547 -0.77257 0.74839 -1.31853 2.86585 2.97994 0.91302 -1.18579 -3.07961 1.09617 -1.00647 1.04464 -1.06276 3.11779 -0.00220 -3.13624 3.12352 -0.01052 0.00088 3.14059 -3.12481 0.01490 0.14201 -1.96979 2.24033 2.28289 0.17108 -1.90198 -1.89957 2.27181 0.19874 -2.73620 0.45319 1.48148 -1.61232 -0.61773 2.57167 0.29385 2.41821 -1.75306 2.39562 -1.76320 0.34872 -1.78824 0.33613 2.44804 -0.62750 1.45922 -2.71151 -2.75623 -0.66951 1.44294 1.42788 -2.76858 -0.65613 -3.10344 0.03892 -0.00198 3.14037 3.10430 -0.04542 0.00256 3.13603 0.00069 -3.13922 -3.14155 0.00174 3.13783 -0.00557 -0.00292 3.13686 -3.13951 0.00278 -0.00005 -3.14095 -3.13993 0.00264 0.00346 -3.13715 -0.00036 -3.14120 3.14056 -0.00029 3.14157 -0.00076 -0.00098 3.13986 0.00004 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -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 0.00000 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 0.00004 0.00006 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 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0.00042 -0.00113 -0.00092 -0.00102 -0.00082 -0.00122 -0.00101 -0.00012 -0.00009 -0.00003 -0.00017 -0.00014 -0.00008 -0.00017 -0.00014 -0.00008 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00021 -0.00021 -0.00021 0.00025 0.00009 0.00008 -0.00008 -0.00029 -0.00006 -0.00011 0.00012 -0.00002 -0.00013 0.00012 0.00001 0.00007 0.00002 -0.00011 -0.00016 -0.00002 -0.00007 0.00011 0.00007 0.00007 0.00009 0.00012 0.00014 -0.00013 -0.00012 -0.00009 -0.00008 0.00005 0.00004 0.00004 0.00003 3.46522 2.82289 2.80054 2.78132 2.65287 2.64347 1.92230 2.97418 2.85237 2.12074 2.94761 2.08306 2.08694 2.91493 2.08605 2.08588 2.11923 2.08834 2.74277 2.63533 2.72642 2.68678 2.08794 2.11642 2.08598 2.05509 2.66761 2.64771 2.06687 2.66419 2.06978 2.68459 2.06629 1.85871 1.99864 2.00371 1.90628 2.18698 2.18980 1.81831 1.95422 1.92102 1.99927 1.88323 1.88592 1.84020 1.93392 1.91984 1.94924 1.94445 1.87694 1.80925 1.96714 1.92520 1.96068 1.91307 1.88778 1.79521 1.95384 1.92974 1.92548 1.97831 1.88203 2.21572 2.20623 1.86046 1.87692 2.32628 2.07999 1.91735 1.97083 1.91515 1.88653 1.88772 1.88412 1.91469 2.13230 2.23617 1.86642 2.28178 2.13498 2.05060 2.12268 2.10990 2.05772 2.12892 2.09654 2.07248 2.05491 2.15580 2.08727 2.10471 2.09120 -0.55328 -2.72333 1.46183 -2.78762 1.32552 -0.77252 0.74863 -1.31830 2.86608 2.97999 0.91306 -1.18575 -3.07956 1.09631 -1.00637 1.04500 -1.06231 3.11819 -0.00209 -3.13635 3.12318 -0.01108 0.00083 3.14066 -3.12441 0.01542 0.14227 -1.96948 2.24067 2.28305 0.17131 -1.90173 -1.89924 2.27220 0.19916 -2.73733 0.45227 1.48046 -1.61313 -0.61894 2.57065 0.29373 2.41813 -1.75308 2.39545 -1.76334 0.34864 -1.78841 0.33599 2.44796 -0.62760 1.45912 -2.71161 -2.75631 -0.66959 1.44286 1.42767 -2.76879 -0.65634 -3.10319 0.03901 -0.00190 3.14029 3.10402 -0.04547 0.00245 3.13614 0.00066 -3.13935 -3.14143 0.00174 3.13791 -0.00555 -0.00303 3.13670 -3.13953 0.00271 0.00007 -3.14088 -3.13986 0.00272 0.00359 -3.13701 -0.00049 -3.14133 3.14047 -0.00037 -3.14156 -0.00072 -0.00095 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.003323 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.528417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 16 15 4 7 10 11 12 28 5 8 17 6 18 19 7 20 21 22 23 9 11 12 13 24 25 26 27 14 15 29 16 30 16 31 1.8336 1.4937 1.482 1.4718 1.4038 1.3989 1.0172 1.5739 1.5095 1.1222 1.5598 1.1023 1.1044 1.5425 1.1039 1.1038 1.1215 1.1051 1.4514 1.3946 1.4427 1.4218 1.1049 1.12 1.1039 1.0875 1.4116 1.4011 1.0937 1.4098 1.0953 1.4206 1.0934 -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 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 4 4 7 11 11 12 2 2 2 5 5 8 4 4 4 6 6 18 5 5 5 7 7 20 2 2 2 6 6 22 4 4 9 8 8 12 2 2 2 24 24 25 3 3 8 3 3 9 9 9 15 12 12 16 1 1 13 14 14 15 2 2 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 10 10 12 28 28 5 8 17 8 17 17 6 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 11 11 12 13 13 24 25 26 25 26 26 8 27 27 9 14 14 15 29 29 16 30 30 13 16 16 15 31 31 106.5065 114.5125 114.8097 109.2238 125.3081 125.4612 104.1852 111.9705 110.0712 114.5489 107.8946 108.0519 105.4312 110.8087 109.9996 111.6865 111.4064 107.5401 103.6661 112.7097 110.3093 112.3354 109.6125 108.1571 102.8554 111.948 110.5662 110.3221 113.3498 107.8316 126.9562 126.4038 106.596 107.5415 133.2889 119.1696 109.8669 112.9197 109.7301 108.089 108.1509 107.9503 109.7029 122.1693 128.1262 106.9356 130.7349 122.3295 117.4936 121.6184 120.888 117.8974 121.977 120.1256 118.742 117.74 123.518 119.5917 120.587 119.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 12 12 28 28 11 11 28 28 2 2 2 8 8 8 17 17 17 2 2 5 5 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 11 11 4 4 9 9 8 8 13 13 8 8 12 12 3 3 9 9 9 9 29 29 12 12 30 30 1 1 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 8 17 5 8 17 6 22 23 6 22 23 24 25 26 24 25 26 8 27 8 27 9 14 9 14 6 18 19 6 18 19 6 18 19 9 11 9 11 9 11 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 12 13 12 13 3 27 3 27 3 14 3 14 15 29 15 29 16 30 16 30 1 16 1 16 15 31 15 31 14 31 14 -31.685 -156.0226 83.7685 -159.7184 75.944 -44.2649 42.8798 -75.5463 164.2008 170.7382 52.3121 -67.9408 -176.4488 62.8058 -57.6663 59.8536 -60.8918 178.6361 -0.126 -179.6934 178.9648 -0.6026 0.0505 179.9425 -179.0386 0.8534 8.1367 -112.8608 128.3615 130.7997 9.8022 -108.9755 -108.8376 130.1649 11.3872 -156.7728 25.9659 84.8824 -92.3789 -35.3931 147.3456 16.8362 138.5535 -100.4428 137.259 -101.0237 19.9801 -102.4587 19.2586 140.2623 -35.953 83.6073 -155.3582 -157.9202 -38.3599 82.6746 81.8117 -158.628 -37.5935 -177.8139 2.23 -0.1137 179.9302 177.8633 -2.6021 0.1467 179.6812 0.0393 -179.8639 -179.9973 0.0995 179.7847 -0.3193 -0.1675 179.7286 -179.8804 0.1592 -0.0027 -179.9631 -179.9047 0.1511 0.1985 -179.7457 -0.0206 -179.9776 179.9406 -0.0164 -180.001 -0.0437 -0.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6054999999999 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.917097 0.000000 5.842261 4.345664 0.000000 5.902301 1.476611 3.687804 0.000000 6.916790 2.388487 4.393066 1.539815 0.000000 8.233060 2.313834 5.309864 2.431908 1.522310 0.000000 8.012026 1.462989 5.556653 2.353305 2.388058 1.515422 0.000000 5.307562 2.489327 2.219378 1.514282 2.542258 3.586316 3.670135 0.000000 4.008523 3.663352 2.230955 2.623286 3.694708 4.905990 4.906895 1.422856 0.000000 6.633677 1.457363 4.973015 2.449647 3.673081 3.649966 2.422401 3.222571 3.992285 0.000000 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0.33588 0.93624 -1.03287 2.07321 -1.46657 -0.35316 0.58342 -0.05456 0.23477 1.40326 2.32129 -2.11632 -0.45296 0.00666 0.02741 -0.00008 -0.00023 -0.10878 -0.26189 -0.11137 -0.08528 -0.04310 0.01063 0.04315 -0.09527 0.01768 -0.03645 -0.03583 0.05024 -0.01484 -0.06048 -0.02261 -0.08993 0.00200 -0.05372 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74380 1.22406 0.97424 1.00992 1.08506 0.92410 1.79834 1.78858 1.80228 0.22731 0.22797 0.22769 0.87161 0.74875 0.91411 0.84697 0.64936 0.96611 1.15942 0.83079 0.83766 0.75000 0.89598 1.17411 0.94749 0.05512 0.34679 0.08751 1.15907 0.83115 0.82858 0.70154 0.99190 1.00702 1.15223 0.09606 0.16474 0.44773 1.17430 0.81393 0.72622 0.64919 0.86860 0.92742 0.82475 0.01769 0.21963 0.01114 1.17425 0.81415 0.72637 0.61737 0.85977 0.93071 0.89370 0.07199 0.25616 0.15733 1.17424 0.81420 0.72793 0.59619 0.88556 0.91520 0.88552 0.13373 0.18903 0.13577 1.17429 0.81416 0.73632 0.59056 0.84150 0.92475 0.89019 0.11657 0.16239 0.14001 1.17424 0.81386 0.74732 0.35996 0.90498 0.89436 0.84484 -0.26677 -0.17702 0.23364 1.17422 0.81373 0.75086 0.45783 0.92843 0.92173 0.81857 -0.07783 -0.09826 0.21459 1.17423 0.81429 0.73610 0.68315 0.95146 0.88183 0.87400 0.23232 0.16856 0.14779 1.17428 0.81405 0.75095 0.53778 0.85150 0.94275 0.83237 0.17191 0.14604 0.23187 1.17424 0.81389 0.76029 0.26086 0.93010 0.86141 0.84578 -0.10504 0.01401 0.19505 1.17430 0.81398 0.74480 0.54258 0.90699 0.93899 0.79452 0.05755 0.18182 0.23503 1.17430 0.81413 0.74624 0.52167 0.91501 0.93319 0.79929 0.04460 0.14793 0.25228 1.17432 0.81396 0.74677 0.61907 0.91935 0.83285 0.85866 0.02342 -0.04080 0.25266 1.17433 0.81409 0.74979 0.50735 0.94494 0.89830 0.79575 0.14543 -0.05998 0.22966 0.52623 0.24899 0.51934 0.23752 0.52007 0.25927 0.51900 0.26420 0.51824 0.25865 0.52150 0.29818 0.52137 0.24340 0.51727 0.25531 0.51801 0.29255 0.51600 0.24091 0.51641 0.20751 0.49829 0.19734 0.51691 0.23070 0.51937 0.24636 0.51592 0.23699 1.8817 3.0042 0.1342 3.5474 -101.0357 -90.3342 -104.3677 -10.8960 -3.3904 1.2483 -2.4565 8.2450 -5.7885 -10.8960 -3.3904 1.2483 59.8653 112.1342 8.2617 18.5422 46.1854 6.2444 26.1506 15.4673 9.2416 -4.5059 -4526.9342 -1153.9694 -496.6744 -286.0542 -49.2087 -222.0120 23.8413 -17.8334 -15.1321 -998.3651 -869.9409 -308.4673 -3.2632 -22.9857 -65.6088 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 0 219.6054999999999 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.413638 0.000000 5.980662 4.322329 0.000000 6.015895 1.493698 3.750963 0.000000 6.440453 2.420849 4.615784 1.573898 0.000000 7.966591 2.364920 5.590485 2.493327 1.559827 0.000000 8.252761 1.481959 5.644832 2.384366 2.439146 1.542539 0.000000 5.427061 2.489331 2.288131 1.509481 2.594187 3.699710 3.709610 0.000000 4.107295 3.855594 2.283452 2.649410 3.509360 4.875472 5.013114 1.451393 0.000000 7.715046 1.471784 4.712479 2.494289 3.762353 3.738868 2.488529 3.156937 4.334225 0.000000 6.377282 2.961334 1.403812 2.592669 3.519801 4.307663 4.267587 1.394563 2.282012 3.508018 0.000000 4.605077 4.761587 1.398873 3.803765 4.638539 5.896964 6.037181 2.334586 1.442744 5.141259 2.284886 0.000000 2.792151 4.716500 3.622543 3.338481 3.985541 5.478713 5.682899 2.637804 1.421809 5.139876 3.688092 2.470354 0.000000 4.115637 6.134177 2.554768 5.093903 5.847258 7.197020 7.392823 3.685561 2.500521 6.439517 3.671241 1.411648 2.891071 0.000000 1.833638 6.061748 4.148349 4.714671 5.308490 6.827580 7.075150 3.830653 2.413281 6.402167 4.623046 2.771869 1.401102 2.446178 0.000000 2.793796 6.683560 3.771280 5.457939 6.121098 7.595551 7.838631 4.264718 2.842979 6.982439 4.649087 2.417173 2.485846 1.409826 1.420610 0.000000 5.508241 2.154313 4.386202 1.122224 2.195899 3.143991 2.845052 2.141909 2.813877 2.660846 3.409314 4.148622 3.064360 5.287153 4.448122 5.399571 0.000000 6.372954 3.123183 4.227120 2.219199 1.102293 2.217844 3.314690 2.623060 3.373824 4.497665 3.310472 4.281334 3.959292 5.429954 5.141694 5.788398 2.993193 0.000000 6.023370 3.226617 5.341938 2.210377 1.104379 2.215891 3.063544 3.246357 3.824232 4.398803 4.380178 5.101813 3.897532 6.163445 5.179749 6.187099 2.306110 1.780015 0.000000 8.424344 3.334124 6.617134 3.381977 2.231843 1.103886 2.211833 4.663466 5.719514 4.595179 5.371661 6.821853 6.134267 8.066167 7.467384 8.343654 3.804221 2.865826 2.413493 0.000000 8.572691 2.787592 5.507481 3.085532 2.201513 1.103811 2.177350 3.975324 5.214638 4.190758 4.246308 6.020172 6.006811 7.340511 7.297243 7.899941 3.957492 2.377299 3.044600 1.787841 0.000000 8.206224 2.167077 6.359908 2.792376 2.888043 2.199695 1.121455 4.253173 5.398693 2.740694 5.034926 6.570337 5.830186 7.862041 7.227355 8.141409 2.808336 3.927447 3.136996 2.448308 3.086301 0.000000 9.308198 2.137316 6.218073 3.352356 3.411797 2.225306 1.105115 4.519412 5.902304 2.829474 4.814423 6.795301 6.686772 8.185935 8.065572 8.744821 3.877831 4.149310 4.101662 2.751013 2.442572 1.799433 0.000000 8.812511 2.119483 5.403666 3.439772 4.519762 4.153067 2.753508 4.087064 5.336103 1.104897 4.180135 6.018324 6.219219 7.336376 7.467830 7.977595 3.710267 5.230589 5.227038 4.962919 4.447469 3.066391 2.644055 0.000000 7.525874 2.168962 5.442995 2.831768 4.060389 4.109354 2.814855 3.684111 4.650031 1.119983 4.326190 5.630711 5.170380 6.834602 6.428252 7.175057 2.538114 4.947573 4.437282 4.784559 4.784689 2.599712 3.283626 1.801003 0.000000 7.314203 2.116975 3.991995 2.736461 4.208402 4.475424 3.430208 2.839850 3.851973 1.103862 2.985064 4.444519 4.763276 5.683967 5.896363 6.311926 2.916902 4.767379 4.875429 5.421564 4.829198 3.764486 3.802815 1.788632 1.798586 0.000000 7.451745 2.823373 2.186089 2.983903 3.798410 4.194500 4.039749 2.236096 3.346547 3.366319 1.087499 3.315748 4.732057 4.661042 5.708425 5.711598 3.929547 3.633164 4.800116 5.293699 3.934705 4.948279 4.348192 3.769960 4.364325 2.957274 0.000000 6.734327 5.084594 1.017235 4.680652 5.502826 6.365083 6.404260 3.263934 3.268457 5.402255 2.157813 2.154694 4.553100 2.920213 4.907971 4.285410 5.362290 5.045034 6.284528 7.412187 6.152890 7.187557 6.864206 5.962526 6.210427 4.621917 2.572363 0.000000 2.921962 4.587526 4.485340 3.175316 3.673321 5.137294 5.337373 2.993016 2.201891 5.035790 4.265898 3.475987 1.093735 3.984535 2.175483 3.471789 2.620979 3.869259 3.325083 5.644876 5.830661 5.300807 6.402473 6.135625 4.876760 4.864163 5.220635 5.464814 0.000000 4.970165 6.923071 2.907480 5.999572 6.750078 8.032436 8.222520 4.529958 3.500027 7.186618 4.228025 2.197723 3.986300 1.095276 3.441686 2.176522 6.277827 6.256832 7.144521 8.940173 8.069250 8.765212 8.942491 8.003999 7.664752 6.357730 5.093441 2.887448 5.079672 0.000000 2.897399 7.773676 4.708878 6.541729 7.165920 8.658152 8.924468 5.357218 3.935858 8.036518 5.689036 3.419187 3.460870 2.179917 2.181438 1.093435 6.441792 6.802317 7.176376 9.379004 8.958474 9.204259 9.836979 9.028552 8.196841 7.335531 6.734511 5.087931 4.352525 2.515940 0.000000 0.8331649 0.2544398 0.2175367 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= 193 193 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7697 LenP2D= 25515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1072.71449936515 -1072.78612775255 -0.071628387408 -1072.96638983092 -0.180262078363 -1072.97112541713 -0.004735586217 -1073.00506267808 -0.033937260947 -1073.00619496382 -0.001132285735 -1073.00627973816 -0.000084774345 -1073.00629722681 -0.000017488651 -1073.00629932124 -0.000002094424 -1073.00614536914 0.000153952093 -1073.00614566838 -0.000000299238 -1073.00614559593 0.000000072456 -1073.00614586890 -0.000000272978 -1073.00614587312 -0.000000004220 -1073.00614587374 -0.000000000621 -1073.00614587374 0.000000000006 -1073.00614587375 -0.000000000006 -1073.00614587 17 1.069763589363e+03 -4.855163851226e+03 1.544144404103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40334122e-01 1.18194091e+00 5.27983433e-02 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 17 7 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 -0.024550765 -0.040082583 -0.005755368 0.002710954 0.000320653 0.010816276 -0.015314713 0.028187305 0.005231756 -0.013710905 0.017365497 -0.002617501 0.001713302 -0.002628042 -0.015173178 0.013758283 0.006557588 -0.007206450 0.006795638 0.009465420 0.000065475 0.027967005 -0.027840928 -0.001584080 0.001098301 -0.022013050 -0.004222981 -0.003637160 0.009412777 0.010434862 0.013814078 0.005380175 0.000216759 -0.021886172 0.019167632 0.004203487 0.002220718 -0.008819281 -0.001637994 -0.000612716 0.002233892 0.000546777 0.034766313 0.019887005 0.001880709 -0.018634351 0.017171144 0.003944988 -0.007302194 -0.011011662 0.000326490 -0.005520878 0.002240295 -0.000347931 -0.002168994 -0.002696397 -0.005005940 0.005946832 -0.001087497 -0.003967140 0.002863283 0.003932091 0.002782784 0.002754872 -0.014450084 -0.002602404 0.003669077 -0.000706681 0.006783902 0.004948245 0.000283239 0.003876243 -0.001266392 -0.014588379 -0.003905902 -0.006130372 0.001644090 0.000998596 0.005656760 -0.000789362 0.000765775 -0.001891914 0.005837777 0.001296139 0.001651524 -0.005606014 -0.001148584 -0.004900042 0.005189015 0.001148926 -0.004807614 -0.001955637 -0.000144491 0.040082583 0.011074643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.02510338837 -1073.02512417358 -0.000020785207 -1073.02512394433 0.000000229249 -1073.02512431956 -0.000000375231 -1073.02512434353 -0.000000023966 -1073.02512434723 -0.000000003702 -1073.02512434756 -0.000000000326 -1073.02512434757 -0.000000000011 -1073.02512434758 -0.000000000017 -1073.02512435 9 1.068598811917e+03 -4.813758827577e+03 1.524153078150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688813 -14.046627 -13.985583 -9.953808 -9.942674 -9.930838 -9.929692 -9.915514 -9.914218 -9.911132 -9.910423 -9.910065 -9.905866 -9.898387 -9.891750 -9.890998 -9.167858 -6.993525 -6.979850 -6.979714 -0.900251 -0.844885 -0.793320 -0.744839 -0.724817 -0.702397 -0.670596 -0.657485 -0.642369 -0.603913 -0.567694 -0.550950 -0.531204 -0.517154 -0.496928 -0.484726 -0.441049 -0.433941 -0.427323 -0.418734 -0.399555 -0.393629 -0.386098 -0.380719 -0.373094 -0.360671 -0.355725 -0.335321 -0.331238 -0.324719 -0.322815 -0.315506 -0.306168 -0.300221 -0.292975 -0.276769 -0.264035 -0.256562 -0.246457 -0.197795 -0.181640 -0.162496 -0.050843 -0.016267 -0.004524 0.018956 0.047872 0.075823 0.086103 0.089995 0.107417 0.112294 0.115419 0.119808 0.124283 0.134199 0.142586 0.151453 0.152469 0.156423 0.160541 0.162849 0.170393 0.181004 0.194910 0.197552 0.202907 0.207446 0.216282 0.226298 0.230637 0.235354 0.245428 0.261802 0.269493 0.270853 0.276624 0.290776 0.294327 0.297711 0.302784 0.327939 0.331837 0.338863 0.344604 0.352620 0.353955 0.358811 0.368412 0.374361 0.378095 0.383520 0.390426 0.396099 0.404718 0.415467 0.419289 0.425235 0.427328 0.431126 0.456986 0.468743 0.480321 0.487961 0.498516 0.515401 0.529999 0.533430 0.542894 0.561771 0.574127 0.580956 0.599258 0.614518 0.620546 0.641449 0.657030 0.685325 0.695248 0.705193 0.747376 0.760127 0.793703 0.811090 0.839234 0.846549 0.876852 0.884213 0.904466 0.912623 0.930202 0.947860 0.956707 0.973905 0.975591 0.992926 1.014838 1.033007 1.043889 1.077414 1.099456 1.113697 1.124888 1.132337 1.145708 1.172392 1.178479 1.195624 1.206453 1.223175 1.248000 1.298544 1.315916 1.372641 1.417691 1.471787 1.486274 1.577551 5.888828 5.922168 5.924469 8.830778 22.307698 22.496257 22.522300 22.562737 22.577011 22.603216 22.617248 22.648632 22.673250 22.691087 22.695377 22.753724 22.804896 31.496862 31.550319 217.734609 137.016903 22.045358 22.048950 15.956654 15.954071 15.955244 15.958502 15.955312 15.958272 15.955529 15.953038 15.953370 15.957526 15.953307 15.957951 15.957363 21.398070 20.479193 20.497531 20.497312 1.818177 1.679536 1.956410 2.275639 1.641631 1.446701 1.631510 1.997078 1.568112 1.485436 1.571431 1.524597 1.630109 1.424014 1.263646 1.462080 1.410852 1.157997 1.264435 1.435571 1.302761 1.439715 1.326052 1.068679 1.007122 1.165436 1.357386 1.559196 1.363090 1.552759 1.348589 1.357040 1.295116 1.536671 1.315108 1.154676 1.818827 2.382058 1.251793 1.546146 1.445334 1.651430 1.439993 1.673057 2.636271 1.603019 1.250666 1.184787 1.091510 1.221682 1.266129 1.640705 1.326878 1.244253 1.337361 1.264005 1.131162 1.274864 1.280417 1.368789 1.342754 1.447420 1.270472 1.123076 1.266186 1.181262 1.370785 1.176207 1.262478 1.473428 1.428356 1.489677 1.283315 1.298807 1.488654 1.765685 1.486812 1.789611 1.275821 1.572378 1.568890 1.485464 1.429263 1.647251 2.260217 2.257757 1.813744 1.507282 1.677160 1.753091 1.612067 1.774033 1.852110 1.869888 1.958857 2.339619 2.252765 1.823305 1.768452 2.199221 2.202323 2.392580 2.631346 1.783286 1.678548 2.246867 2.278467 2.063818 1.943453 1.948595 2.065724 2.042879 2.342741 2.520364 2.648791 2.175248 3.173471 2.490552 2.965077 3.152165 2.329596 2.597736 2.759924 2.805345 2.713043 2.667364 2.868953 2.652502 2.734928 2.665283 2.998892 3.002574 3.051774 2.698352 2.998821 2.892296 2.884665 2.607111 2.734730 2.914134 2.726775 2.593338 3.059374 2.993941 2.641668 2.649059 2.652307 2.924458 2.821250 2.886087 2.828729 2.922617 2.842191 3.182099 2.993528 3.777376 3.086220 3.769921 16.519994 16.516368 16.579924 34.867072 57.407882 57.407583 57.405597 57.406965 57.400674 57.405782 57.403114 57.401197 57.393399 57.384155 57.398465 57.391764 57.384695 80.072231 80.072680 561.932536 1.068598811917D+03 PT1990S Wed May 3 06:01:36 2017 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 Cl N 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 -0.030267 -0.084868 -0.380018 -0.232872 -0.501796 -0.457372 -0.390753 0.470583 0.096146 -0.663718 -0.453502 0.249402 -0.390553 -0.348629 -0.200284 -0.199667 0.224773 0.243140 0.220661 0.216793 0.223106 0.180327 0.235232 0.227423 0.189443 0.243086 0.276075 0.304369 0.252386 0.234266 0.247084 0.00000 -9.93084 -9.92969 -9.91551 -9.91422 -9.91113 -9.91042 -9.91007 -9.90587 -9.89839 -9.89175 -9.89100 -9.16786 -6.99352 -6.97985 -6.97971 -0.90025 -0.84489 -0.79332 -0.74484 -0.72482 -0.70240 -0.67060 -0.65749 -0.64237 -0.60391 -0.56769 -0.55095 -0.53120 -0.51715 -0.49693 -0.48473 -0.44105 -0.43394 -0.42732 -0.41873 -0.39956 -0.39363 -0.38610 -0.38072 -0.37309 -0.36067 -0.35573 -0.33532 -0.33124 -0.32472 -0.32282 -0.31551 -0.30617 -0.30022 -0.29297 -0.27677 -0.26403 -0.25656 -0.24646 -0.19780 -0.18164 -0.16250 -0.05084 -0.01627 -0.00452 0.01896 0.04787 0.07582 0.08610 0.08999 0.10742 0.11229 0.11542 0.11981 0.12428 0.13420 0.14259 0.15145 0.15247 0.15642 0.16054 0.16285 0.17039 0.18100 0.19491 0.19755 0.20291 0.20745 0.21628 0.22630 0.23064 0.23535 0.24543 0.26180 0.26949 0.27085 0.27662 0.29078 0.29433 0.29771 0.30278 0.32794 0.33184 0.33886 0.34460 0.35262 0.35396 0.35881 0.36841 0.37436 0.37810 0.38352 0.39043 0.39610 0.40472 0.41547 0.41929 0.42523 0.42733 0.43113 0.45699 0.46874 0.48032 0.48796 0.49852 0.51540 0.53000 0.53343 0.54289 0.56177 0.57413 0.58096 0.59926 0.61452 0.62055 0.64145 0.65703 0.68532 0.69525 0.70519 0.74738 0.76013 0.79370 0.81109 0.83923 0.84655 0.87685 0.88421 0.90447 0.91262 0.93020 0.94786 0.95671 0.97390 0.97559 0.99293 1.01484 1.03301 1.04389 1.07741 1.09946 1.11370 1.12489 1.13234 1.14571 1.17239 1.17848 1.19562 1.20645 1.22318 1.24800 1.29854 1.31592 1.37264 1.41769 1.47179 1.48627 1.57755 5.88883 5.92217 5.92447 8.83078 22.30770 22.49626 22.52230 22.56274 22.57701 22.60322 22.61725 22.64863 22.67325 22.69109 22.69538 22.75372 22.80490 31.49686 31.55032 217.73461 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68881 -14.04663 -13.98558 -9.95381 -9.94267 -9.93084 -9.92969 -9.91551 -9.91422 -9.91113 -9.91042 -9.91007 -9.90587 -9.89839 -9.89175 -9.89100 -9.16786 -6.99352 -6.97985 -6.97971 -0.90025 -0.84489 -0.79332 -0.74484 -0.72482 -0.70240 -0.67060 -0.65749 -0.64237 -0.60391 -0.56769 -0.55095 -0.53120 -0.51715 -0.49693 -0.48473 -0.44105 -0.43394 -0.42732 -0.41873 -0.39956 -0.39363 -0.38610 -0.38072 -0.37309 -0.36067 -0.35573 -0.33532 -0.33124 -0.32472 -0.32282 -0.31551 -0.30617 -0.30022 -0.29297 -0.27677 -0.26403 -0.25656 -0.24646 -0.19780 -0.18164 -0.16250 -0.05084 -0.01627 -0.00452 0.01896 0.04787 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97451 1.01042 1.08519 0.93058 1.79780 1.79059 1.79929 0.22780 0.22845 0.22818 0.85906 0.76620 0.87272 0.87681 0.74816 0.92580 1.15943 0.83084 0.83286 0.76504 0.88879 1.21289 0.90172 0.07907 0.41787 0.04246 1.15912 0.83117 0.82481 0.72784 0.97715 1.02057 1.12507 0.12420 0.21103 0.40997 1.17437 0.81397 0.72522 0.65387 0.83583 0.91350 0.84093 -0.00395 0.17608 0.01848 1.17433 0.81417 0.72608 0.63703 0.85338 0.93050 0.86532 0.09653 0.23479 0.13869 1.17430 0.81423 0.72661 0.61655 0.86012 0.92304 0.87262 0.11557 0.21057 0.12386 1.17436 0.81419 0.73420 0.61327 0.85063 0.91304 0.85770 0.13733 0.18386 0.09716 1.17429 0.81390 0.74622 0.39717 0.89477 0.88225 0.84254 -0.22229 -0.10093 0.20321 1.17430 0.81380 0.74678 0.50761 0.90737 0.89028 0.82855 -0.08105 -0.05802 0.16842 1.17428 0.81434 0.73355 0.69813 0.95246 0.91418 0.81539 0.22715 0.21173 0.10697 1.17436 0.81409 0.75105 0.54438 0.84188 0.90174 0.84833 0.15101 0.15361 0.23809 1.17431 0.81397 0.75861 0.30478 0.91805 0.84791 0.83143 -0.10815 0.03745 0.17307 1.17432 0.81399 0.74604 0.55727 0.90287 0.91574 0.81220 0.06332 0.19319 0.22114 1.17433 0.81416 0.74604 0.53278 0.90659 0.90878 0.81570 0.04342 0.16198 0.23242 1.17449 0.81396 0.74633 0.65182 0.89833 0.80343 0.83018 -0.02396 0.00860 0.20796 1.17437 0.81413 0.75077 0.52684 0.93984 0.87079 0.80577 0.14699 -0.00855 0.19556 0.51469 0.28159 0.51455 0.25199 0.51622 0.26925 0.51427 0.27609 0.51474 0.26104 0.51202 0.31490 0.51703 0.25592 0.51341 0.26390 0.50850 0.30224 0.51216 0.24640 0.51072 0.19966 0.49375 0.20080 0.51183 0.23000 0.51416 0.25330 0.51190 0.23803 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 Cl N 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 -0.089437 -0.130977 -0.410910 -0.148302 -0.470801 -0.437461 -0.375748 0.368867 0.101961 -0.648177 -0.418549 0.248561 -0.400087 -0.336210 -0.111154 -0.216511 0.203720 0.233466 0.214527 0.209645 0.224216 0.173080 0.227052 0.222689 0.189255 0.241436 0.289621 0.305445 0.258169 0.232541 0.250074 0.00000 8.71594639e-01 1.13304102e+00 6.54899498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2154 2.8799 1.6646 3.9966 -101.8360 -93.7711 -103.0363 -12.3334 -4.7457 3.9344 -2.2882 5.7767 -3.4885 -12.3334 -4.7457 3.9344 70.8140 95.2736 51.8539 19.0390 49.5070 29.4191 34.4000 24.4055 33.5518 0.4497 -4665.4993 -997.8902 -843.2291 -251.9950 -312.1051 -168.1964 -149.5321 -285.0766 -205.3067 -1000.7459 -958.4653 -308.7862 -78.5745 -127.7477 -51.0887 0 -1073.0251243 4.931E-9 2.019E-5 -1.701215,4.2948246,-2.5936096,-9.1696066,-3.5282915,2.9251639 C01 [X(C13H15Cl1N2)] 0.8715946 1.133041 0.6548995 @ -0.000022793 -0.000026462 -0.000006081 0.000044951 0.000046147 0.000042644 -0.000027998 0.000018378 -0.000045202 -0.000084889 -0.000000746 -0.000075419 0.000019113 -0.000012077 0.000023481 0.000013609 -0.000005315 -0.000011365 -0.000007318 -0.000007541 -0.000020363 0.000047810 -0.000006372 -0.000000038 -0.000039672 -0.000028056 -0.000000024 -0.000009794 -0.000020764 0.000023961 -0.000000292 -0.000015675 0.000025907 0.000019584 0.000014234 0.000026633 0.000023909 0.000003392 0.000011821 0.000015614 -0.000003669 -0.000004758 0.000017956 0.000018587 0.000015764 -0.000009096 0.000013957 0.000010530 0.000001249 -0.000007509 0.000011851 -0.000004271 0.000007951 -0.000004341 -0.000003300 0.000007044 0.000006506 -0.000005457 -0.000000408 -0.000005587 -0.000012582 -0.000000589 0.000000381 -0.000003672 0.000004423 -0.000005423 -0.000003560 -0.000002051 -0.000011737 0.000009796 0.000006310 -0.000018917 0.000006839 0.000014787 -0.000004278 0.000003083 -0.000002368 -0.000009181 0.000007747 0.000000917 -0.000003762 0.000008220 -0.000004977 0.000018618 -0.000001153 -0.000001020 -0.000001304 -0.000003107 -0.000000933 0.000002843 -0.000000529 -0.000009594 0.000006837 219.6054999999999 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000029447 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6054999999999 0 1 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20669.inp" -scrdir="/scratch/" chk=000029447-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 000029447 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 35 14 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 34.9688527 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 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 3 2 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 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| 0.000312 0.000056 0.114397 0.030926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.157619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.9818086449 198 456 198 62 62 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 31 31 31 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 0 219.6054999999999 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.413638 0.000000 5.980662 4.322328 0.000000 6.015895 1.493698 3.750963 0.000000 6.440453 2.420850 4.615783 1.573898 0.000000 7.966591 2.364920 5.590484 2.493327 1.559828 0.000000 8.252762 1.481959 5.644832 2.384367 2.439147 1.542538 0.000000 5.427061 2.489332 2.288130 1.509481 2.594188 3.699711 3.709610 0.000000 4.107295 3.855594 2.283452 2.649410 3.509360 4.875472 5.013114 1.451393 0.000000 7.715046 1.471783 4.712478 2.494289 3.762353 3.738868 2.488530 3.156937 4.334225 0.000000 6.377282 2.961333 1.403812 2.592669 3.519801 4.307662 4.267587 1.394562 2.282012 3.508017 0.000000 4.605077 4.761587 1.398874 3.803765 4.638539 5.896964 6.037181 2.334586 1.442744 5.141259 2.284887 0.000000 2.792152 4.716500 3.622542 3.338481 3.985541 5.478713 5.682899 2.637804 1.421808 5.139876 3.688092 2.470354 0.000000 4.115637 6.134178 2.554768 5.093903 5.847259 7.197020 7.392823 3.685561 2.500521 6.439517 3.671241 1.411648 2.891070 0.000000 1.833638 6.061748 4.148349 4.714671 5.308489 6.827580 7.075150 3.830653 2.413281 6.402166 4.623046 2.771868 1.401101 2.446178 0.000000 2.793796 6.683560 3.771281 5.457939 6.121098 7.595551 7.838632 4.264718 2.842979 6.982438 4.649087 2.417173 2.485846 1.409827 1.420609 0.000000 5.508241 2.154313 4.386202 1.122224 2.195900 3.143991 2.845053 2.141909 2.813877 2.660845 3.409314 4.148622 3.064360 5.287153 4.448122 5.399571 0.000000 6.372954 3.123183 4.227120 2.219199 1.102292 2.217844 3.314689 2.623060 3.373824 4.497665 3.310471 4.281334 3.959292 5.429955 5.141694 5.788398 2.993193 0.000000 6.023370 3.226617 5.341937 2.210377 1.104378 2.215892 3.063544 3.246357 3.824231 4.398803 4.380178 5.101813 3.897532 6.163445 5.179748 6.187098 2.306110 1.780015 0.000000 8.424344 3.334124 6.617133 3.381978 2.231844 1.103886 2.211832 4.663467 5.719514 4.595179 5.371661 6.821854 6.134267 8.066168 7.467384 8.343654 3.804221 2.865826 2.413494 0.000000 8.572691 2.787592 5.507480 3.085532 2.201513 1.103811 2.177349 3.975325 5.214638 4.190758 4.246308 6.020173 6.006811 7.340511 7.297243 7.899941 3.957492 2.377298 3.044601 1.787842 0.000000 8.206224 2.167077 6.359908 2.792376 2.888043 2.199695 1.121455 4.253174 5.398693 2.740694 5.034926 6.570337 5.830186 7.862042 7.227354 8.141409 2.808336 3.927447 3.136996 2.448308 3.086301 0.000000 9.308199 2.137317 6.218073 3.352357 3.411798 2.225306 1.105115 4.519413 5.902305 2.829475 4.814423 6.795301 6.686772 8.185936 8.065572 8.744822 3.877831 4.149310 4.101663 2.751013 2.442572 1.799433 0.000000 8.812512 2.119483 5.403666 3.439772 4.519762 4.153066 2.753508 4.087065 5.336103 1.104897 4.180135 6.018324 6.219219 7.336377 7.467830 7.977595 3.710267 5.230589 5.227038 4.962919 4.447469 3.066391 2.644055 0.000000 7.525874 2.168962 5.442995 2.831768 4.060389 4.109354 2.814856 3.684112 4.650031 1.119984 4.326190 5.630712 5.170381 6.834603 6.428252 7.175057 2.538114 4.947572 4.437282 4.784559 4.784690 2.599712 3.283626 1.801003 0.000000 7.314203 2.116975 3.991995 2.736461 4.208402 4.475424 3.430209 2.839851 3.851974 1.103862 2.985064 4.444519 4.763276 5.683967 5.896363 6.311927 2.916902 4.767379 4.875429 5.421564 4.829198 3.764486 3.802816 1.788632 1.798586 0.000000 7.451746 2.823373 2.186088 2.983903 3.798410 4.194500 4.039749 2.236096 3.346547 3.366319 1.087499 3.315748 4.732057 4.661042 5.708424 5.711598 3.929547 3.633164 4.800115 5.293699 3.934704 4.948279 4.348192 3.769960 4.364325 2.957274 0.000000 6.734327 5.084594 1.017236 4.680652 5.502827 6.365083 6.404261 3.263934 3.268457 5.402255 2.157814 2.154695 4.553100 2.920214 4.907971 4.285410 5.362290 5.045035 6.284529 7.412188 6.152890 7.187558 6.864207 5.962527 6.210427 4.621918 2.572363 0.000000 2.921962 4.587526 4.485340 3.175316 3.673321 5.137294 5.337373 2.993016 2.201892 5.035789 4.265898 3.475987 1.093735 3.984535 2.175483 3.471789 2.620978 3.869259 3.325083 5.644876 5.830661 5.300807 6.402473 6.135625 4.876760 4.864163 5.220634 5.464815 0.000000 4.970165 6.923070 2.907480 5.999571 6.750077 8.032436 8.222520 4.529957 3.500026 7.186617 4.228024 2.197722 3.986299 1.095275 3.441686 2.176522 6.277826 6.256832 7.144520 8.940173 8.069250 8.765212 8.942491 8.003998 7.664752 6.357729 5.093441 2.887448 5.079672 0.000000 2.897399 7.773676 4.708878 6.541728 7.165920 8.658152 8.924468 5.357217 3.935858 8.036517 5.689036 3.419187 3.460870 2.179916 2.181438 1.093434 6.441792 6.802317 7.176376 9.379004 8.958474 9.204258 9.836979 9.028552 8.196842 7.335531 6.734511 5.087931 4.352526 2.515940 0.000000 C13H15ClN2 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 0 219.6054999999999 AuxInfo=1/0/N:10,6,5,16,14,7,13,11,15,9,8,12,4,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ClNNCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s4;s8;s2;s3s8;s3s9;s9;s12;s1s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s3;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8331650 0.2544398 0.2175367 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= 8515 NPrTT= 42575 LenC2= 7697 LenP2D= 25515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1072.76903950895 -1072.82938551477 -0.060346005821 -1072.98686703174 -0.157481516969 -1072.98177671428 0.005090317466 -1073.02256506568 -0.040788351406 -1073.02480514430 -0.002240078621 -1073.02489840868 -0.000093264380 -1073.02492164331 -0.000023234632 -1073.02492459773 -0.000002954414 -1073.02515326063 -0.000228662904 -1073.02515351457 -0.000000253940 -1073.02515353894 -0.000000024372 -1073.02515380981 -0.000000270861 -1073.02515381763 -0.000000007827 -1073.02515381814 -0.000000000509 -1073.02515381823 -0.000000000088 -1073.02515381824 -0.000000000012 -1073.02515382 17 1.068598867523e+03 -4.813759332551e+03 1.524153502565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023960. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.94D+02 1.27D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 8.56D+01 1.88D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 5.14D-01 1.43D-01. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 3.71D-04 2.55D-03. 60 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 6.55D-08 2.08D-05. 6 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 5.37D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.21D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.432 10.942 164.577 -0.973 -5.785 98.773 376.131 44.752 339.385 -4.968 -26.225 151.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1938.500S Wed May 3 06:10:20 2017 -100.68880 -14.04662 -13.98559 -9.95380 -9.94267 -9.93082 -9.92970 -9.91551 -9.91422 -9.91113 -9.91042 -9.91006 -9.90587 -9.89837 -9.89175 -9.89100 -9.16784 -6.99351 -6.97984 -6.97970 -0.90025 -0.84489 -0.79332 -0.74484 -0.72481 -0.70240 -0.67059 -0.65748 -0.64237 -0.60391 -0.56769 -0.55095 -0.53120 -0.51715 -0.49693 -0.48472 -0.44104 -0.43394 -0.42732 -0.41873 -0.39955 -0.39363 -0.38610 -0.38071 -0.37310 -0.36067 -0.35572 -0.33532 -0.33124 -0.32472 -0.32281 -0.31551 -0.30617 -0.30022 -0.29297 -0.27677 -0.26403 -0.25656 -0.24645 -0.19779 -0.18164 -0.16250 -0.05084 -0.01627 -0.00452 0.01897 0.04788 0.07580 0.08610 0.08999 0.10742 0.11229 0.11543 0.11981 0.12429 0.13419 0.14259 0.15145 0.15247 0.15643 0.16056 0.16285 0.17041 0.18101 0.19491 0.19755 0.20292 0.20747 0.21628 0.22630 0.23062 0.23535 0.24543 0.26179 0.26952 0.27085 0.27663 0.29077 0.29432 0.29771 0.30280 0.32795 0.33187 0.33888 0.34461 0.35262 0.35395 0.35887 0.36840 0.37437 0.37812 0.38354 0.39046 0.39613 0.40472 0.41547 0.41927 0.42527 0.42733 0.43117 0.45699 0.46875 0.48032 0.48799 0.49853 0.51539 0.53001 0.53343 0.54291 0.56177 0.57412 0.58095 0.59925 0.61453 0.62055 0.64146 0.65705 0.68528 0.69523 0.70522 0.74736 0.76014 0.79375 0.81109 0.83920 0.84659 0.87687 0.88423 0.90447 0.91263 0.93021 0.94786 0.95670 0.97391 0.97559 0.99295 1.01484 1.03301 1.04388 1.07742 1.09944 1.11369 1.12489 1.13234 1.14570 1.17245 1.17847 1.19563 1.20645 1.22318 1.24802 1.29855 1.31597 1.37265 1.41771 1.47184 1.48627 1.57753 5.88886 5.92219 5.92448 8.83081 22.30770 22.49626 22.52230 22.56274 22.57702 22.60322 22.61725 22.64864 22.67325 22.69108 22.69538 22.75373 22.80490 31.49687 31.55031 217.73463 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 Cl N 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 -0.089398 -0.130857 -0.411074 -0.148566 -0.470807 -0.437308 -0.375824 0.368963 0.101687 -0.648240 -0.418379 0.248758 -0.400011 -0.336200 -0.111213 -0.216502 0.203750 0.233496 0.214536 0.209614 0.224189 0.173080 0.227076 0.222709 0.189274 0.241443 0.289543 0.305453 0.258186 0.232552 0.250070 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 Cl N N C C C C C C C C C C C C C -0.089398 -0.130857 -0.105621 0.055183 -0.022775 -0.003504 0.024332 0.368963 0.101687 0.005186 -0.128836 0.248758 -0.141825 -0.103648 -0.111213 0.033569 0.00000 1.04665388e+00 1.16611210e+00 -1.30263828e-01 2.20432152e+02 1.09422059e+01 1.64576621e+02 -9.72719695e-01 -5.78516398e+00 9.87725508e+01 -0.0019 -0.0011 0.0015 3.5412 4.7895 8.9266 31.6137 35.9879 75.3187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9880 35.9154 75.3122 98.8378 122.8158 176.0871 184.1453 218.4185 237.9512 252.2523 297.1084 312.5099 347.7198 360.6336 410.9612 420.7549 488.9734 510.1156 558.1745 579.1903 589.3193 618.3978 645.8366 661.3408 709.5480 752.9953 778.3943 792.9012 819.5988 835.4208 862.9591 872.0177 873.7710 892.5049 926.9176 928.0562 956.6322 1033.1476 1043.6730 1050.9842 1069.2891 1082.8346 1084.6761 1109.1395 1136.5221 1138.9360 1179.3570 1194.7504 1222.5100 1229.2311 1232.6016 1243.8366 1270.5171 1279.1358 1289.6935 1292.9352 1310.3783 1333.6866 1350.1497 1396.5991 1418.8350 1430.3353 1455.6732 1462.2265 1463.9848 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