Gaussian 09 GINC-KIMIK2072 CBGUSER 000270507 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.62969999999984 0 1 AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21080.inp" -scrdir="/scratch/" chk=000270507.chk nprocshared=4 mem=3GB #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 000270507 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R35 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 4 34 16 6 16 7 8 11 9 10 9 21 10 22 23 24 13 25 13 14 15 26 17 27 18 28 20 19 29 19 30 31 32 33 1.7666 1.42 1.0152 1.2046 1.4504 1.4554 1.4055 1.4066 1.4704 1.4058 1.4052 1.3944 1.0907 1.3934 1.09 1.0941 1.0903 1.3407 1.0938 1.4718 1.4047 1.4063 1.094 1.3975 1.0885 1.3962 1.0886 1.5112 1.398 1.0889 1.3993 1.0889 1.088 1.1136 1.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 6 7 7 8 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 13 13 13 14 11 11 12 12 12 17 12 12 18 3 3 4 14 14 19 15 15 19 17 17 18 1 1 1 16 16 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 6 16 16 8 11 11 9 10 10 9 21 21 10 22 22 7 23 23 8 24 24 13 25 25 14 15 15 12 26 26 17 27 27 18 28 28 4 20 20 19 29 29 19 30 30 18 31 31 16 32 33 32 33 33 103.2531 111.3883 109.6396 120.9961 119.2985 121.2447 119.4556 118.2207 120.9614 120.7 120.776 119.8596 119.3628 120.5899 119.8542 119.552 119.2083 120.469 120.3188 119.4231 120.1528 120.4222 123.5931 114.994 121.4046 121.1379 119.3621 119.4972 123.5308 121.5322 114.9285 120.0967 119.951 119.9498 120.0942 119.9555 119.9488 119.477 125.9591 114.2592 120.2359 119.805 119.9591 120.2306 119.8528 119.9166 119.8434 120.1079 120.0487 109.1726 109.3711 109.2246 110.9467 111.2791 106.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 2 2 16 16 2 2 6 6 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 5 5 25 25 14 14 15 15 13 13 15 15 13 13 14 14 12 12 27 27 12 12 28 28 3 3 3 4 4 4 14 14 29 29 15 15 30 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 6 16 9 10 9 10 3 20 3 20 9 21 9 21 10 22 10 22 13 25 13 25 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 12 26 12 26 11 26 11 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 1 32 33 1 32 33 18 31 18 31 17 31 17 31 -96.2695 127.095 177.8327 1.7544 -51.1422 132.7795 169.6571 -16.3076 37.8896 -148.075 -0.0884 -179.6287 179.5067 -0.0336 -0.3903 -179.6669 -179.9927 0.7307 41.3824 -139.6497 -139.0231 39.9448 -175.8671 4.8549 0.2219 -179.0561 175.2889 -5.2068 -0.6922 178.8121 0.1699 179.449 179.7124 -1.0085 0.7747 -178.7282 -179.9465 0.5506 179.7239 0.8458 0.8198 -178.0582 42.6135 -138.441 -137.993 40.9525 179.6273 0.195 0.2347 -179.1977 -179.9171 0.5155 -0.5136 179.9191 0.1312 -179.8352 179.5636 -0.4029 0.428 -179.6579 179.9954 -0.0904 -3.9078 -124.5125 116.7248 -177.491 61.9044 -56.8584 -0.22 179.8841 179.7464 -0.1495 -0.0602 179.8358 -179.9742 -0.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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= 11628 NPrTT= 59114 LenC2= 9139 LenP2D= 29127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.46D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00242 0.00798 0.01051 0.01079 0.01142 0.01275 0.01734 0.01745 0.01788 0.01869 0.02017 0.02039 0.02048 0.02060 0.02071 0.02078 0.02078 0.02099 0.02102 0.02107 0.02109 0.02114 0.02121 0.02123 0.02128 0.02174 0.02747 0.03542 0.07033 0.07126 0.15599 0.15866 0.15949 0.15998 0.16000 0.16000 0.16000 0.16002 0.16006 0.16020 0.16041 0.16103 0.16285 0.18860 0.21051 0.21995 0.22002 0.22037 0.22112 0.22847 0.22922 0.23282 0.24036 0.24425 0.24755 0.25088 0.25427 0.25791 0.27986 0.30891 0.32029 0.32238 0.32496 0.34212 0.34374 0.34515 0.34748 0.34816 0.34866 0.34938 0.34952 0.34975 0.35034 0.35206 0.35614 0.36048 0.38927 0.40681 0.41346 0.41461 0.41685 0.42543 0.43417 0.44794 0.45046 0.45149 0.45473 0.45754 0.45961 0.46123 0.46484 0.48289 0.51203 0.57618 0.96664 RFO step: Lambda=-2.15783621D-08. 1 2 0.00074585 0.00000065 0.00000052 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 R34 R35 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 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 3.51378 2.75853 1.88955 2.37589 2.71008 2.66010 2.69591 2.69106 2.77567 2.69211 2.68160 2.65267 2.06929 2.65720 2.07280 2.06091 2.06544 2.59151 2.07744 2.78042 2.69680 2.69443 2.07789 2.66084 2.07031 2.66505 2.07383 2.90518 2.67766 2.07112 2.67175 2.07054 2.07017 2.07878 2.07781 1.83330 2.01707 1.99569 2.24886 2.04281 2.16268 2.07769 2.11519 2.08018 2.08735 2.13055 2.09408 2.05854 2.12864 2.07892 2.07557 2.08682 2.08984 2.10632 2.09013 2.09266 2.09997 2.21329 2.00031 2.06959 2.15585 2.07119 2.05615 2.21373 2.06983 1.99963 2.11004 2.09491 2.07824 2.11755 2.07683 2.08881 2.12596 2.18268 1.97455 2.10334 2.08922 2.09063 2.09583 2.09184 2.09551 2.08346 2.09901 2.10071 1.93761 1.87008 1.86620 1.93533 1.95012 1.90136 -1.29180 2.05140 2.94068 -0.16813 -0.43737 2.73701 3.03160 -0.10977 0.12408 -3.01729 -0.00880 3.13614 3.13511 -0.00314 0.00302 -3.12718 -3.14077 0.01221 0.01136 -3.13166 -3.12788 0.01229 -3.10502 0.05772 0.00365 -3.11679 3.10010 -0.07281 -0.00923 3.10104 0.00555 3.12580 -3.13932 -0.01907 0.00587 -3.10427 3.13610 0.02595 -3.14000 0.00326 0.00306 -3.13686 0.00386 -3.13934 -3.13833 0.00165 3.14091 -0.00099 -0.00009 3.14120 -3.14106 0.00096 -0.00004 -3.14120 -0.00001 3.14128 -3.14130 -0.00001 0.00026 -3.14122 3.14142 -0.00006 0.10352 -1.97326 2.18513 -3.03831 1.16810 -0.95670 0.00023 3.14152 -3.14106 0.00024 -0.00036 3.14154 3.14113 -0.00017 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00006 -0.00007 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00008 0.00001 0.00003 -0.00003 0.00005 -0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00001 -0.00004 0.00003 0.00004 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-0.00002 0.00012 0.00004 0.00013 -0.00022 -0.00005 0.00123 0.00025 -0.00087 -0.00069 0.00026 0.00044 0.00046 0.00031 -0.00067 -0.00081 0.00010 0.00011 0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00008 0.00042 0.00035 0.00033 0.00026 0.00018 0.00012 -0.00001 -0.00006 -0.00010 -0.00023 0.00008 -0.00005 -0.00008 -0.00003 -0.00009 -0.00004 -0.00005 0.00007 -0.00008 0.00005 -0.00007 0.00000 0.00000 0.00007 0.00010 0.00003 0.00008 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00209 -0.00231 -0.00220 -0.00194 -0.00216 -0.00204 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00001 3.51370 2.75846 1.88953 2.37585 2.70997 2.66009 2.69592 2.69108 2.77567 2.69215 2.68166 2.65266 2.06930 2.65720 2.07281 2.06091 2.06545 2.59149 2.07746 2.78042 2.69680 2.69446 2.07791 2.66086 2.07033 2.66505 2.07385 2.90523 2.67768 2.07113 2.67178 2.07055 2.07018 2.07874 2.07786 1.83336 2.01717 1.99570 2.24896 2.04281 2.16269 2.07768 2.11531 2.08009 2.08732 2.13057 2.09405 2.05856 2.12863 2.07890 2.07560 2.08682 2.08983 2.10634 2.09015 2.09263 2.09997 2.21327 2.00030 2.06962 2.15588 2.07117 2.05614 2.21375 2.06983 1.99960 2.11004 2.09493 2.07821 2.11757 2.07681 2.08880 2.12601 2.18276 1.97441 2.10335 2.08922 2.09061 2.09582 2.09183 2.09554 2.08345 2.09898 2.10075 1.93759 1.87020 1.86624 1.93546 1.94990 1.90131 -1.29057 2.05166 2.93980 -0.16882 -0.43712 2.73745 3.03206 -0.10946 0.12341 -3.01811 -0.00869 3.13625 3.13512 -0.00312 0.00299 -3.12719 -3.14072 0.01229 0.01178 -3.13131 -3.12755 0.01255 -3.10484 0.05785 0.00364 -3.11686 3.10000 -0.07304 -0.00916 3.10099 0.00547 3.12577 -3.13940 -0.01911 0.00582 -3.10420 3.13602 0.02600 -3.14007 0.00326 0.00306 -3.13679 0.00396 -3.13931 -3.13825 0.00166 3.14092 -0.00097 -0.00006 3.14125 -3.14108 0.00095 -0.00007 -3.14123 -0.00002 3.14131 -3.14133 0.00000 0.00028 -3.14121 3.14143 -0.00006 0.10143 -1.97557 2.18293 -3.04024 1.16594 -0.95874 0.00023 3.14154 -3.14110 0.00021 -0.00036 3.14152 3.14113 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.004355 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.661029e-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 R34 R35 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 4 34 16 6 16 7 8 11 9 10 9 21 10 22 23 24 13 25 13 14 15 26 17 27 18 28 20 19 29 19 30 31 32 33 1.8594 1.4597 0.9999 1.2573 1.4341 1.4077 1.4266 1.424 1.4688 1.4246 1.419 1.4037 1.095 1.4061 1.0969 1.0906 1.093 1.3714 1.0993 1.4713 1.4271 1.4258 1.0996 1.4081 1.0956 1.4103 1.0974 1.5374 1.417 1.096 1.4138 1.0957 1.0955 1.1 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 6 7 7 8 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 13 13 13 14 11 11 12 12 12 17 12 12 18 3 3 4 14 14 19 15 15 19 17 17 18 1 1 1 16 16 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 34 6 16 16 8 11 11 9 10 10 9 21 21 10 22 22 7 23 23 8 24 24 13 25 25 14 15 15 12 26 26 17 27 27 18 28 28 4 20 20 19 29 29 19 30 30 18 31 31 16 32 33 32 33 33 105.0402 115.5699 114.3446 128.8501 117.0447 123.9123 119.0429 121.1917 119.1853 119.5966 122.0717 119.9822 117.9459 121.9621 119.1135 118.9213 119.5662 119.7392 120.6834 119.7557 119.9005 120.3193 126.8119 114.6091 118.5789 123.521 118.6702 117.8088 126.8372 118.5925 114.5702 120.8962 120.0294 119.0744 121.3268 118.9933 119.6799 121.8084 125.0583 113.1333 120.5124 119.7036 119.784 120.0821 119.8538 120.0641 119.3737 120.2642 120.3621 111.0169 107.1477 106.9251 110.886 111.7336 108.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 2 2 16 16 2 2 6 6 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 5 5 25 25 14 14 15 15 13 13 15 15 13 13 14 14 12 12 27 27 12 12 28 28 3 3 3 4 4 4 14 14 29 29 15 15 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 6 6 6 6 16 16 16 16 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 6 16 9 10 9 10 3 20 3 20 9 21 9 21 10 22 10 22 13 25 13 25 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 12 26 12 26 11 26 11 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 1 32 33 1 32 33 18 31 18 31 17 31 17 -74.0145 117.5366 168.4884 -9.6329 -25.0595 156.8192 173.6979 -6.2893 7.1091 -172.8781 -0.5039 179.6875 179.6287 -0.1799 0.1731 -179.1745 -179.9529 0.6996 0.6507 -179.4309 -179.2141 0.7042 -177.9043 3.3072 0.2094 -178.5791 177.6227 -4.1716 -0.5291 177.6766 0.3181 179.0949 -179.8696 -1.0927 0.3363 -177.8618 179.685 1.4869 -179.909 0.1867 0.1755 -179.7288 0.2214 -179.871 -179.8133 0.0943 179.9607 -0.0568 -0.0049 179.9776 -179.9696 0.0552 -0.0024 -179.9775 -0.0005 179.9821 -179.9832 -0.0006 0.0151 -179.9785 179.9901 -0.0035 5.9311 -113.0595 125.1986 -174.0822 66.9273 -54.8147 0.0132 179.9961 -179.9694 0.0135 -0.0203 179.9968 179.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.335525 0.000000 2.884722 3.467855 0.000000 4.025141 1.420024 2.301069 0.000000 7.716472 4.962315 5.144696 4.247788 0.000000 5.168038 2.371188 2.898360 1.450447 2.799603 0.000000 6.904414 4.783550 4.137220 3.728539 1.405490 2.415287 0.000000 7.398096 4.085834 5.160554 3.751151 1.406635 2.416569 2.426718 0.000000 5.598516 3.672750 2.851394 2.451224 2.434167 1.405807 1.394355 2.807453 0.000000 6.197458 2.694045 4.204978 2.485027 2.432090 1.405168 2.803648 1.393406 2.442916 0.000000 9.119656 6.389200 6.506971 5.717690 1.470366 4.269841 2.506238 2.484901 3.785653 3.769351 0.000000 11.079852 8.780327 8.419360 8.023227 3.849072 6.585870 4.490048 4.893205 5.866638 6.179876 2.478665 0.000000 9.623239 7.374530 6.962432 6.572599 2.478115 5.143928 3.054185 3.639437 4.413716 4.836571 1.340740 1.471792 0.000000 12.006907 9.415770 9.280105 8.695847 4.490831 7.263139 5.185664 5.473662 6.569042 6.799305 3.058297 1.404700 2.505491 0.000000 11.676101 9.670626 9.121275 8.921579 4.888838 7.507355 5.468709 5.860753 6.790320 7.107695 3.634306 1.406284 2.484658 2.428193 0.000000 2.675486 2.350323 1.204643 1.455430 5.172994 2.529099 4.412263 4.867733 3.059151 3.686946 6.616972 8.738122 7.266420 9.545601 9.501873 0.000000 13.367639 10.783514 10.645827 10.087411 5.868043 8.651185 6.571220 6.795193 7.958574 8.144781 4.417106 2.427926 3.783110 1.397460 2.797945 10.929594 0.000000 13.071228 11.003838 10.507507 10.280473 6.175289 8.854952 6.795450 7.107116 8.140833 8.400698 4.830759 2.428180 3.768480 2.798079 1.396201 10.890362 2.420628 0.000000 13.860555 11.512534 11.204428 10.809071 6.591159 9.365373 7.270496 7.514830 8.656864 8.862126 5.149925 2.805874 4.277539 2.423849 2.423754 11.543547 1.398044 1.399266 0.000000 1.766629 2.582782 2.423392 2.491850 6.504022 3.784536 5.869192 5.994407 4.533964 4.693429 7.956574 10.117382 8.650524 10.941910 10.840701 1.511192 12.322082 12.231090 12.916351 0.000000 7.451785 5.762414 4.598611 4.599195 2.166002 3.403145 1.090721 3.416638 2.150666 3.894367 2.729005 4.171561 2.848001 4.859715 5.113833 5.099247 6.198626 6.399451 6.865070 6.597641 0.000000 8.248940 4.710831 6.168799 4.631783 2.166390 3.404330 3.415760 1.090016 3.897462 2.151264 2.693234 4.910485 3.880971 5.393160 5.831479 5.788325 6.614817 6.972342 7.316769 6.793002 4.319229 0.000000 5.141329 4.061212 2.271207 2.669214 3.426054 2.175603 2.163694 3.901534 1.094114 3.435009 4.668076 6.540471 5.116933 7.252439 7.412791 2.830342 8.621969 8.756685 9.296698 4.334764 2.481561 4.991530 0.000000 6.236575 2.323911 4.696264 2.717531 3.421830 2.168469 3.893796 2.160740 3.429341 1.090267 4.644389 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97390 1.01166 1.08634 0.91812 1.79838 1.78656 1.80355 0.22757 0.22844 0.22735 0.86920 0.72025 0.93289 0.86148 0.59101 0.96626 1.13248 0.85925 0.95984 0.94717 1.30467 0.98211 1.10761 0.47121 0.24108 0.39720 1.13246 0.85919 0.97643 0.84024 1.24619 1.13250 1.02939 0.37360 0.24567 0.32871 1.15954 0.83056 0.85382 0.79529 0.94922 0.89702 1.11040 0.12442 0.12303 0.35299 1.17434 0.81391 0.75764 0.41132 0.91909 0.85806 0.84004 -0.13227 -0.05801 -0.01963 1.17438 0.81399 0.76462 0.35090 0.79014 0.90862 0.88369 -0.13119 0.05390 0.01653 1.17436 0.81395 0.75156 0.55806 0.93103 0.85233 0.84360 0.10291 0.19884 0.18647 1.17436 0.81401 0.75132 0.54682 0.92577 0.85956 0.84317 0.07588 0.19386 0.19923 1.17433 0.81401 0.75106 0.55136 0.93207 0.86341 0.84005 0.05096 0.17886 0.19340 1.17431 0.81404 0.74658 0.54668 0.93448 0.86507 0.84290 0.08009 0.21323 0.18504 1.17436 0.81395 0.75371 0.52292 0.91234 0.94474 0.76968 0.05771 0.12081 0.25801 1.17435 0.81391 0.75895 0.40471 0.91688 0.85976 0.83594 -0.13643 -0.04409 0.00099 1.17437 0.81395 0.75432 0.52768 0.91488 0.94518 0.76425 0.05278 0.11923 0.25178 1.17436 0.81399 0.75304 0.54089 0.92839 0.85399 0.84471 0.08345 0.21056 0.20837 1.17436 0.81403 0.75297 0.53781 0.92975 0.86005 0.83791 0.08545 0.20730 0.20193 1.17454 0.81400 0.79879 0.22028 0.89033 0.82688 0.77549 0.02724 0.08598 0.11756 1.17439 0.81411 0.75564 0.51038 0.92811 0.85760 0.83530 0.02571 0.16665 0.17075 1.17439 0.81412 0.75573 0.51225 0.92679 0.85766 0.83662 0.01491 0.15823 0.18240 1.17439 0.81414 0.75582 0.51588 0.94362 0.84898 0.82854 0.15146 0.09327 0.11687 1.17426 0.81411 0.72297 0.83063 0.86878 0.82632 0.97906 0.14242 0.09769 0.26977 0.51758 0.22825 0.51832 0.23559 0.50760 0.20852 0.51305 0.21712 0.51680 0.23858 0.51640 0.23743 0.51955 0.22995 0.51947 0.23600 0.51954 0.25104 0.51951 0.25032 0.51950 0.24752 0.49677 0.20233 0.50002 0.21984 0.47038 0.15312 -0.6597 4.4481 0.1958 4.5010 -115.1614 -119.3510 -123.4832 23.6868 -0.2804 -4.2580 4.1705 -0.0191 -4.1514 23.6868 -0.2804 -4.2580 -238.1864 72.4120 23.0991 -62.9478 146.5336 8.5347 -44.8183 11.9287 13.7606 9.5635 -14405.0799 -1022.4534 -424.8605 1032.6793 -10.7413 425.2101 -12.9939 86.9925 2.1156 -2703.1790 -2592.0752 -233.8253 -212.2774 6.5403 104.9062 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 0 273.62969999999984 AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474902 0.000000 3.013667 3.588204 0.000000 4.093967 1.459750 2.329788 0.000000 8.094418 5.082828 5.323481 4.297759 0.000000 5.366884 2.448400 2.973427 1.434114 2.864342 0.000000 7.161555 4.880937 4.249206 3.764160 1.426615 2.444060 0.000000 7.775025 4.164977 5.316836 3.747422 1.424048 2.443661 2.431170 0.000000 5.772419 3.770267 2.918918 2.490456 2.476359 1.424602 1.403731 2.820584 0.000000 6.521964 2.765564 4.337126 2.460711 2.474890 1.419040 2.818126 1.406130 2.457647 0.000000 9.535904 6.495457 6.705196 5.765169 1.468821 4.332275 2.555555 2.493234 3.840502 3.799833 0.000000 11.705844 8.997143 8.750174 8.159896 3.918992 6.735159 4.558619 5.032194 5.960957 6.335859 2.542621 0.000000 10.238342 7.603849 7.291870 6.711688 2.540073 5.294772 3.087698 3.792153 4.489691 5.006801 1.371366 1.471335 0.000000 12.592776 9.500109 9.706606 8.843646 4.551395 7.412269 5.496273 5.367406 6.860491 6.758235 3.083009 1.427087 2.553530 0.000000 12.404698 10.067123 9.405196 9.105083 5.028261 7.713974 5.369485 6.269628 6.753842 7.498489 3.792347 1.425831 2.492149 2.442973 0.000000 2.805580 2.409669 1.257267 1.407667 5.313138 2.563372 4.490222 4.983060 3.098237 3.779995 6.768317 9.025671 7.556869 9.842103 9.834022 0.000000 13.979298 10.900455 11.072277 10.251018 5.957096 8.819281 6.860441 6.759275 8.238663 8.155505 4.488296 2.466336 3.834821 1.408058 2.815781 11.238918 0.000000 13.813144 11.401349 10.812251 10.480791 6.333023 9.077890 6.763237 7.499611 8.153723 8.782329 5.006726 2.472412 3.799496 2.825418 1.410282 11.235114 2.443762 0.000000 14.554626 11.786631 11.583640 11.005808 6.732013 9.576495 7.415318 7.717196 8.818629 9.078487 5.294568 2.860272 4.330646 2.452831 2.446764 11.884483 1.416958 1.413829 0.000000 1.859412 2.619060 2.482879 2.458738 6.699930 3.854219 5.982762 6.178145 4.597791 4.848184 8.167072 10.494478 9.029870 11.248887 11.344031 1.537354 12.653263 12.741092 13.352174 0.000000 7.657011 5.854284 4.672689 4.634394 2.189895 3.425185 1.095022 3.433015 2.147145 3.912922 2.806387 4.213760 2.815641 5.363086 4.763060 5.150798 6.643479 6.173280 6.996823 6.678384 0.000000 8.671873 4.775184 6.340071 4.620102 2.179683 3.432065 3.429439 1.096879 3.917405 2.161512 2.690621 5.073381 4.061789 5.108533 6.423738 5.915534 6.439678 7.529478 7.543471 7.000394 4.348642 0.000000 5.199241 4.153336 2.259701 2.723454 3.463330 2.181804 2.173075 3.911046 1.090589 3.444598 4.725938 6.617192 5.165951 7.644136 7.236651 2.817475 8.987325 8.646899 9.441275 4.332807 2.473661 5.007807 0.000000 6.586207 2.383070 4.830117 2.681741 3.461419 2.180504 3.910664 2.173360 3.448639 1.092981 4.666139 7.205120 5.946171 7.478848 8.432709 4.033020 8.849477 9.672538 9.864773 4.795973 5.005379 2.488524 4.348571 0.000000 10.190289 6.788552 7.471159 6.269034 2.170438 4.868033 3.489915 2.629459 4.646763 4.034746 1.099335 2.787472 2.128744 2.776776 4.190759 7.392587 4.146406 5.204803 5.194042 8.705823 3.879286 2.354860 5.617150 4.704945 0.000000 9.786303 7.602071 6.794698 6.545713 2.785664 5.193048 2.783189 4.188644 4.144367 5.204826 2.129085 2.172394 1.099570 3.489288 2.624643 7.219784 4.638717 4.033805 4.864933 8.735488 2.148255 4.696229 4.618453 6.233476 3.098625 0.000000 12.282323 8.913441 9.491734 8.399624 4.201970 6.989472 5.356971 4.757495 6.640615 6.163489 2.806872 2.191275 2.801728 1.095561 3.443116 9.494455 2.163823 3.920845 3.437970 10.833332 5.445179 4.319539 7.529718 6.771722 2.137592 3.875546 0.000000 11.917381 9.943475 8.915188 8.865011 5.061801 7.530510 5.102946 6.414217 6.423288 7.519592 4.055354 2.180417 2.684153 3.438155 1.097424 9.460509 3.913203 2.173916 3.439002 10.989998 4.317251 6.745727 6.754236 8.522480 4.692252 2.343370 4.353618 0.000000 14.691144 11.395806 11.837794 10.861185 6.612379 9.441752 7.643813 7.240882 8.988872 8.646936 5.163179 3.455553 4.721080 2.170988 3.911770 11.919877 1.095991 3.437295 2.179859 13.288123 7.533490 6.768209 9.802388 9.239402 4.617207 5.611472 2.483523 5.009193 0.000000 14.403377 12.231439 11.396899 11.239252 7.202487 9.863007 7.483227 8.433941 8.844919 9.672716 5.946936 3.460520 4.666069 3.921087 2.174350 11.908133 3.439395 1.095681 2.179801 13.431141 6.779946 8.533285 9.236479 10.601060 6.235309 4.702814 5.016526 2.499096 4.346320 0.000000 15.647023 12.862670 12.672353 12.097331 7.818098 10.667126 8.510182 8.774138 9.913617 10.145441 6.373365 3.955758 5.426071 3.444723 3.441274 12.979590 2.184607 2.182834 1.095489 14.446846 8.077543 8.552967 10.528465 10.909407 6.217320 5.938463 4.338975 4.345481 2.513489 2.516461 0.000000 2.423557 2.599741 3.158424 2.802196 6.946429 4.142579 6.387792 6.271327 5.065579 4.911406 8.397294 10.788316 9.345478 11.452678 11.709827 2.186177 12.855673 13.088437 13.624203 1.100041 7.164100 6.988169 4.955783 4.675538 8.841039 9.140170 10.967822 11.423186 13.433608 13.822247 14.712578 0.000000 2.420076 2.535766 3.228837 2.726325 6.979038 4.138848 6.334849 6.378374 4.972425 5.025939 8.441158 10.802969 9.347533 11.512619 11.687804 2.196426 12.917366 13.076911 13.651806 1.099532 7.067241 7.149487 4.775696 4.881512 8.931882 9.095104 11.060385 11.364595 13.523056 13.787686 14.743907 1.790034 0.000000 5.005315 0.999906 4.131793 1.971854 5.127117 2.717566 4.994837 4.198781 3.974705 2.897339 6.490893 8.970975 7.606842 9.437729 10.054493 3.001680 10.824395 11.369494 11.725873 3.204869 5.963552 4.753877 4.401587 2.519788 6.746305 7.639272 8.836424 9.958111 11.299054 12.209137 12.792636 3.375711 2.803940 0.000000 1.2179805 0.0788817 0.0743167 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= 216 216 216 216 216 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 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= 11628 NPrTT= 59114 LenC2= 9016 LenP2D= 28661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1281.77613071324 -1281.67715667793 0.098974035317 -1281.99214561840 -0.314988940468 -1282.04591340473 -0.053767786336 -1282.11955326878 -0.073639864045 -1282.12276902785 -0.003215759070 -1282.12320552872 -0.000436500873 -1282.12331584034 -0.000110311616 -1282.12332613462 -0.000010294288 -1282.12337395973 -0.000047825104 -1282.12337333704 0.000000622683 -1282.12337424685 -0.000000909805 -1282.12337434612 -0.000000099271 -1282.12337439881 -0.000000052686 -1282.12337440271 -0.000000003902 -1282.12337440282 -0.000000000116 -1282.12337440285 -0.000000000026 -1282.12337440281 0.000000000037 -1282.12337440 18 1.277748912429e+03 -5.881935671144e+03 1.885717088585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59533026e-01 1.75002403e+00 7.70199815e-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 32 33 34 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023571358 -0.032393136 0.000834181 0.017492724 0.041230732 -0.001382772 -0.022366837 -0.063631629 -0.023279637 -0.005338637 -0.024579240 0.010240050 -0.012650796 0.002763822 0.000533343 0.009326099 -0.003616268 -0.010637561 -0.000569895 -0.007337913 -0.001330624 -0.001265508 0.004213057 0.000290885 0.002844091 -0.009318399 -0.008602374 0.008742594 0.006996955 0.005014275 0.018189839 0.014068771 -0.002763076 0.012032797 -0.002589465 -0.000970295 -0.018469559 -0.013918738 -0.001304349 -0.000335609 0.006944133 -0.002840860 0.000023742 -0.005957535 0.001230733 0.003277164 0.062651132 0.005085908 -0.004157609 0.008160550 -0.005477893 -0.004549356 -0.007099919 0.006928560 -0.010914837 -0.000000494 0.001024926 -0.002696995 0.034428580 0.011691003 -0.002018320 -0.000918224 -0.002129897 -0.002175316 0.002193720 0.002326690 -0.000841160 0.003152283 0.000754749 0.001299896 0.000508935 0.000555724 -0.005386583 0.001481561 0.003690203 0.005608358 -0.001483793 0.003042141 0.003052040 0.002106231 -0.003431445 0.003378765 -0.003146206 0.002457553 -0.002705368 0.002953765 -0.002836855 -0.002376608 -0.002951695 0.002973897 -0.005310488 -0.000091183 0.000112702 -0.000772245 -0.002418098 -0.007562587 -0.004608658 -0.003537997 0.002245684 0.000670915 -0.008864296 0.013517019 0.063631629 0.013210020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.14899174265 -1282.14900520668 -0.000013464034 -1282.14900509760 0.000000109080 -1282.14900529484 -0.000000197232 -1282.14900531077 -0.000000015929 -1282.14900531920 -0.000000008432 -1282.14900531961 -0.000000000410 -1282.14900531962 -0.000000000009 -1282.14900531959 0.000000000023 -1282.14900532 9 1.276774474637e+03 -5.826412950459e+03 1.858321193332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.692273 -18.849135 -18.764160 -14.111952 -10.032750 -9.972077 -9.971887 -9.927590 -9.923462 -9.922858 -9.919693 -9.917858 -9.917405 -9.914126 -9.913612 -9.911938 -9.911221 -9.910923 -9.910606 -9.910224 -9.170876 -6.997368 -6.982510 -6.982453 -1.038127 -0.971773 -0.839004 -0.790683 -0.783464 -0.777452 -0.734659 -0.705251 -0.691652 -0.679859 -0.669744 -0.639529 -0.592863 -0.579307 -0.558297 -0.547418 -0.540016 -0.517764 -0.506384 -0.469739 -0.463796 -0.455463 -0.447108 -0.427181 -0.416387 -0.414422 -0.404235 -0.397304 -0.386550 -0.385861 -0.379350 -0.376456 -0.368424 -0.357745 -0.348907 -0.344540 -0.335502 -0.332361 -0.314218 -0.310435 -0.307502 -0.299041 -0.294502 -0.263826 -0.255971 -0.254559 -0.241828 -0.231686 -0.231177 -0.226674 -0.186263 -0.092969 -0.056919 -0.051105 -0.041773 -0.039797 -0.022747 -0.018935 0.022720 0.028975 0.078604 0.084021 0.088222 0.092941 0.094743 0.110556 0.112833 0.126981 0.128409 0.135720 0.143097 0.146193 0.153785 0.159998 0.169328 0.173780 0.181436 0.193068 0.203555 0.211476 0.215170 0.239954 0.241251 0.248397 0.255727 0.256566 0.260401 0.270749 0.273302 0.278209 0.287073 0.288710 0.290717 0.296398 0.303113 0.312674 0.320122 0.323802 0.330521 0.332918 0.340248 0.344638 0.345951 0.348962 0.357528 0.366203 0.372757 0.373413 0.382098 0.383140 0.389610 0.400945 0.404603 0.406671 0.415364 0.421366 0.425799 0.430119 0.437210 0.440186 0.459955 0.465649 0.472625 0.481306 0.488075 0.496769 0.501961 0.517728 0.541633 0.550856 0.562058 0.575622 0.593275 0.602167 0.609614 0.613604 0.618539 0.631441 0.643297 0.646937 0.657918 0.671268 0.688806 0.701245 0.712954 0.717861 0.744553 0.753884 0.770302 0.794388 0.799296 0.807356 0.860973 0.866152 0.869224 0.888936 0.904632 0.908616 0.917874 0.936670 0.939217 0.951303 0.967650 0.979957 0.987990 1.030313 1.035797 1.047100 1.051849 1.053662 1.076893 1.087147 1.134271 1.166692 1.181015 1.194268 1.229661 1.255004 1.266909 1.289867 1.343151 1.355633 1.407924 1.446383 1.476512 1.499004 1.594234 1.662020 5.897479 5.912622 5.921041 8.687346 22.257538 22.386510 22.396644 22.499349 22.535289 22.549302 22.563980 22.565441 22.596225 22.620170 22.673873 22.704270 22.735083 22.755754 22.767742 22.796604 31.451427 41.410385 41.523750 217.564237 137.017107 29.118317 29.117068 22.046470 15.957639 15.956256 15.956331 15.954710 15.955051 15.954212 15.954438 15.954055 15.954079 15.952809 15.954926 15.955555 15.955544 15.956158 15.954737 15.954928 21.398421 20.478859 20.498246 20.498271 2.407243 2.624186 2.240626 1.691911 1.601595 2.249997 1.643215 1.718508 1.613931 1.604580 1.814123 1.924564 1.741414 1.560865 1.514933 1.588945 1.800937 1.479380 1.307186 1.204988 1.329655 1.382989 1.292122 1.389743 1.440644 1.438096 1.370536 1.433381 1.344982 1.671213 1.676756 1.235436 2.003703 1.768322 1.445349 1.205207 1.032505 1.428286 1.453717 1.715304 1.948667 1.393027 1.383083 1.407733 2.391492 2.331435 1.199252 1.436324 1.889351 1.751341 1.410273 1.490551 2.002704 1.397007 1.426793 2.542698 2.823886 1.780258 1.601057 1.854245 1.282503 1.272986 1.205121 1.242930 1.681987 1.663615 1.317465 1.883701 1.252036 1.169459 1.245518 1.296910 1.327995 1.272146 1.647852 1.576531 1.388313 1.425812 1.020276 1.181143 1.606714 1.511996 1.636060 1.492819 1.444065 1.363047 1.445439 1.225979 1.226639 1.240238 1.322218 1.345342 1.487678 1.773911 1.386200 1.507106 1.479384 1.639512 1.544660 1.386335 2.049390 1.779593 1.698318 1.751086 1.765279 1.672790 1.464004 1.970952 1.726912 1.946230 1.570781 1.649699 2.097811 1.614732 2.023441 2.023242 2.476083 1.787657 1.974584 2.196846 1.562926 2.682681 2.369313 1.705110 1.543024 1.668219 2.466242 2.037959 2.519100 2.484633 2.360662 2.715824 2.226844 2.321535 2.534019 3.017537 2.979369 3.160945 2.003902 2.392637 2.040155 2.710658 3.006443 2.459415 2.764824 2.549340 2.241947 2.482836 2.538668 2.665877 2.493827 2.879136 2.388196 2.618336 2.914238 2.893739 2.897655 2.837722 2.840059 3.024435 2.961319 2.891655 2.798425 2.933573 2.887498 3.080657 3.043101 2.991208 3.027469 3.204163 2.787245 2.852692 2.592394 2.661937 2.886775 2.648490 2.721594 2.722629 2.980432 2.718018 2.866615 2.790064 3.976594 3.099904 2.937919 2.975709 4.619564 5.101218 16.519484 16.533383 16.559248 34.774719 57.411450 57.406919 57.407853 57.408010 57.412227 57.405497 57.407103 57.385735 57.398112 57.397090 57.396313 57.396316 57.399643 57.394098 57.380278 57.384410 80.068928 105.850776 105.845339 561.748958 1.276774474637D+03 PT3702.400S 2018-03-16T22:28:31.000+01:00 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 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.029178 -0.402615 -0.164376 -0.196289 0.435513 0.374420 -0.413111 -0.383977 -0.349504 -0.402427 -0.328236 0.415018 -0.318406 -0.411751 -0.401566 0.268906 -0.238626 -0.233094 -0.242962 -0.725998 0.254168 0.246095 0.283882 0.269833 0.244619 0.246172 0.250500 0.244525 0.229419 0.230165 0.232979 0.300900 0.280142 0.376503 0.00000 -9.97208 -9.97189 -9.92759 -9.92346 -9.92286 -9.91969 -9.91786 -9.91741 -9.91413 -9.91361 -9.91194 -9.91122 -9.91092 -9.91061 -9.91022 -9.17088 -6.99737 -6.98251 -6.98245 -1.03813 -0.97177 -0.83900 -0.79068 -0.78346 -0.77745 -0.73466 -0.70525 -0.69165 -0.67986 -0.66974 -0.63953 -0.59286 -0.57931 -0.55830 -0.54742 -0.54002 -0.51776 -0.50638 -0.46974 -0.46380 -0.45546 -0.44711 -0.42718 -0.41639 -0.41442 -0.40424 -0.39730 -0.38655 -0.38586 -0.37935 -0.37646 -0.36842 -0.35774 -0.34891 -0.34454 -0.33550 -0.33236 -0.31422 -0.31043 -0.30750 -0.29904 -0.29450 -0.26383 -0.25597 -0.25456 -0.24183 -0.23169 -0.23118 -0.22667 -0.18626 -0.09297 -0.05692 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1.25500 1.26691 1.28987 1.34315 1.35563 1.40792 1.44638 1.47651 1.49900 1.59423 1.66202 5.89748 5.91262 5.92104 8.68735 22.25754 22.38651 22.39664 22.49935 22.53529 22.54930 22.56398 22.56544 22.59623 22.62017 22.67387 22.70427 22.73508 22.75575 22.76774 22.79660 31.45143 41.41039 41.52375 217.56424 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69227 -18.84914 -18.76416 -14.11195 -10.03275 -9.97208 -9.97189 -9.92759 -9.92346 -9.92286 -9.91969 -9.91786 -9.91741 -9.91413 -9.91361 -9.91194 -9.91122 -9.91092 -9.91061 -9.91022 -9.17088 -6.99737 -6.98251 -6.98245 -1.03813 -0.97177 -0.83900 -0.79068 -0.78346 -0.77745 -0.73466 -0.70525 -0.69165 -0.67986 -0.66974 -0.63953 -0.59286 -0.57931 -0.55830 -0.54742 -0.54002 -0.51776 -0.50638 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22402 0.97419 1.01184 1.08739 0.92293 1.79431 1.78960 1.80330 0.22825 0.22859 0.22771 0.81303 0.75366 0.92581 0.81385 0.69520 0.98051 1.13254 0.85920 0.96621 0.94118 1.28454 0.96936 1.11967 0.46660 0.29060 0.34618 1.13255 0.85914 0.97846 0.86314 1.29316 1.05291 1.02380 0.40744 0.23441 0.36953 1.15937 0.83082 0.83891 0.74008 0.95751 0.82366 1.21631 0.12205 0.07393 0.43534 1.17437 0.81392 0.75744 0.42069 0.91384 0.91426 0.77262 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0.81413 0.75457 0.53164 0.92162 0.93014 0.75368 0.02619 0.08934 0.24206 1.17442 0.81416 0.75599 0.53216 0.93867 0.90695 0.75405 0.14773 -0.02242 0.24265 1.17437 0.81408 0.72443 0.83828 0.82103 0.81833 0.98206 0.12286 0.13412 0.25471 0.51687 0.25460 0.51571 0.25335 0.50714 0.19557 0.51236 0.21964 0.51810 0.26337 0.51786 0.26712 0.51822 0.26033 0.51614 0.25663 0.51611 0.25847 0.51608 0.25623 0.51566 0.25396 0.50324 0.19591 0.50568 0.22285 0.47800 0.15096 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 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.018018 -0.376084 -0.214525 -0.197984 0.543152 0.414163 -0.397225 -0.402546 -0.354872 -0.437791 -0.337260 0.495384 -0.317410 -0.391722 -0.405174 0.266847 -0.236351 -0.237784 -0.244359 -0.684266 0.228527 0.230939 0.297292 0.267995 0.218527 0.215016 0.221453 0.227230 0.225421 0.227683 0.230379 0.300853 0.271472 0.371039 0.00000 -8.84477036e-01 1.70901460e+00 -8.63248575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2481 4.3439 -2.1942 5.3608 -125.4317 -116.3801 -127.4890 23.5787 -10.8572 0.1889 -2.3314 6.7202 -4.3888 23.5787 -10.8572 0.1889 -386.5429 55.2952 -5.0922 -110.1070 139.5728 -46.8556 -13.5743 17.7170 -11.0333 -15.2455 -16320.5715 -1102.3440 -166.3306 1041.6821 -293.2205 359.7483 7.3971 -49.7252 -3.8050 -2904.1999 -2827.5402 -226.7706 0.4138 -58.2436 112.1466 0 -1282.1490053 4.805E-9 1.348E-5 -1.7333609,4.9963056,-3.2629447,17.5301557,-8.0720264,0.1404615 C01 [X(C16H14Cl1N1O2)] -0.884477 1.7090146 -0.8632486 @ -0.000011336 0.000007833 -0.000003194 0.000000110 -0.000025988 -0.000022091 0.000000264 -0.000011809 -0.000008766 -0.000019676 0.000062043 0.000030850 -0.000006473 -0.000005021 0.000006961 0.000063676 -0.000049579 -0.000011986 0.000006065 0.000011264 -0.000004649 0.000005749 0.000005932 0.000002429 -0.000020008 -0.000020339 -0.000002011 -0.000007570 0.000016318 -0.000011510 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AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000270507 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27510.inp" -scrdir="/scratch/" chk=000270507-Freq.chk nprocshared=4 mem=3GB #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 000270507 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000079 0.000022 0.033513 0.007316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.440456e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.1682781945 236 548 236 75 75 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 0 273.62969999999984 AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474902 0.000000 3.013666 3.588204 0.000000 4.093966 1.459750 2.329788 0.000000 8.094418 5.082828 5.323481 4.297759 0.000000 5.366883 2.448400 2.973427 1.434114 2.864342 0.000000 7.161554 4.880937 4.249206 3.764160 1.426615 2.444060 0.000000 7.775025 4.164976 5.316836 3.747422 1.424048 2.443661 2.431171 0.000000 5.772419 3.770267 2.918918 2.490456 2.476359 1.424603 1.403731 2.820584 0.000000 6.521964 2.765563 4.337126 2.460712 2.474890 1.419041 2.818127 1.406130 2.457648 0.000000 9.535904 6.495457 6.705196 5.765169 1.468821 4.332275 2.555555 2.493234 3.840502 3.799833 0.000000 11.705844 8.997143 8.750174 8.159896 3.918992 6.735159 4.558619 5.032194 5.960957 6.335859 2.542621 0.000000 10.238341 7.603849 7.291871 6.711688 2.540073 5.294772 3.087698 3.792153 4.489691 5.006801 1.371366 1.471335 0.000000 12.592776 9.500109 9.706607 8.843646 4.551395 7.412270 5.496274 5.367407 6.860491 6.758236 3.083009 1.427087 2.553531 0.000000 12.404697 10.067123 9.405197 9.105083 5.028262 7.713974 5.369485 6.269628 6.753842 7.498489 3.792347 1.425831 2.492149 2.442973 0.000000 2.805580 2.409670 1.257266 1.407667 5.313138 2.563372 4.490222 4.983061 3.098238 3.779996 6.768317 9.025672 7.556870 9.842104 9.834022 0.000000 13.979298 10.900456 11.072278 10.251019 5.957096 8.819282 6.860442 6.759275 8.238663 8.155505 4.488296 2.466336 3.834822 1.408058 2.815781 11.238918 0.000000 13.813143 11.401349 10.812251 10.480791 6.333023 9.077891 6.763237 7.499611 8.153722 8.782329 5.006726 2.472412 3.799496 2.825417 1.410282 11.235114 2.443762 0.000000 14.554625 11.786631 11.583640 11.005807 6.732013 9.576495 7.415318 7.717196 8.818628 9.078486 5.294568 2.860271 4.330646 2.452831 2.446763 11.884483 1.416958 1.413828 0.000000 1.859411 2.619060 2.482879 2.458738 6.699930 3.854218 5.982762 6.178145 4.597792 4.848184 8.167072 10.494479 9.029870 11.248888 11.344032 1.537354 12.653264 12.741092 13.352174 0.000000 7.657010 5.854284 4.672689 4.634393 2.189895 3.425184 1.095022 3.433015 2.147145 3.912922 2.806387 4.213761 2.815641 5.363087 4.763061 5.150798 6.643480 6.173281 6.996823 6.678383 0.000000 8.671873 4.775184 6.340072 4.620102 2.179683 3.432066 3.429439 1.096879 3.917405 2.161512 2.690621 5.073381 4.061789 5.108534 6.423738 5.915535 6.439679 7.529478 7.543470 7.000394 4.348642 0.000000 5.199241 4.153336 2.259702 2.723454 3.463330 2.181803 2.173075 3.911047 1.090589 3.444599 4.725938 6.617193 5.165951 7.644136 7.236651 2.817475 8.987326 8.646899 9.441274 4.332808 2.473660 5.007808 0.000000 6.586206 2.383070 4.830117 2.681741 3.461419 2.180505 3.910664 2.173360 3.448639 1.092981 4.666139 7.205120 5.946171 7.478849 8.432709 4.033020 8.849477 9.672538 9.864773 4.795972 5.005379 2.488524 4.348571 0.000000 10.190289 6.788552 7.471160 6.269034 2.170438 4.868034 3.489915 2.629460 4.646763 4.034746 1.099335 2.787472 2.128744 2.776776 4.190760 7.392587 4.146406 5.204803 5.194042 8.705823 3.879287 2.354860 5.617150 4.704945 0.000000 9.786303 7.602071 6.794699 6.545713 2.785664 5.193048 2.783189 4.188644 4.144367 5.204827 2.129086 2.172395 1.099570 3.489288 2.624644 7.219784 4.638718 4.033805 4.864933 8.735488 2.148255 4.696230 4.618453 6.233476 3.098626 0.000000 12.282323 8.913441 9.491735 8.399625 4.201970 6.989473 5.356971 4.757495 6.640615 6.163489 2.806873 2.191275 2.801728 1.095562 3.443116 9.494455 2.163823 3.920845 3.437970 10.833332 5.445180 4.319539 7.529718 6.771723 2.137592 3.875547 0.000000 11.917381 9.943475 8.915189 8.865011 5.061801 7.530510 5.102946 6.414217 6.423288 7.519592 4.055354 2.180417 2.684153 3.438155 1.097424 9.460509 3.913204 2.173917 3.439001 10.989998 4.317251 6.745727 6.754236 8.522480 4.692253 2.343370 4.353618 0.000000 14.691144 11.395806 11.837795 10.861185 6.612379 9.441752 7.643813 7.240882 8.988872 8.646936 5.163179 3.455553 4.721080 2.170988 3.911770 11.919877 1.095990 3.437294 2.179859 13.288123 7.533490 6.768209 9.802388 9.239402 4.617207 5.611472 2.483523 5.009193 0.000000 14.403376 12.231439 11.396900 11.239252 7.202487 9.863008 7.483227 8.433941 8.844919 9.672716 5.946937 3.460521 4.666069 3.921087 2.174351 11.908133 3.439395 1.095682 2.179801 13.431141 6.779947 8.533285 9.236479 10.601060 6.235310 4.702814 5.016527 2.499096 4.346320 0.000000 15.647023 12.862671 12.672354 12.097332 7.818099 10.667127 8.510183 8.774139 9.913617 10.145441 6.373366 3.955758 5.426072 3.444723 3.441275 12.979590 2.184608 2.182834 1.095490 14.446846 8.077544 8.552967 10.528465 10.909407 6.217320 5.938464 4.338976 4.345481 2.513490 2.516461 0.000000 2.423557 2.599742 3.158424 2.802196 6.946429 4.142579 6.387793 6.271327 5.065580 4.911406 8.397295 10.788316 9.345478 11.452679 11.709828 2.186177 12.855674 13.088437 13.624203 1.100040 7.164100 6.988170 4.955783 4.675539 8.841040 9.140170 10.967823 11.423186 13.433609 13.822247 14.712579 0.000000 2.420076 2.535767 3.228837 2.726326 6.979038 4.138848 6.334849 6.378374 4.972426 5.025940 8.441159 10.802969 9.347534 11.512620 11.687805 2.196426 12.917367 13.076911 13.651806 1.099532 7.067241 7.149488 4.775697 4.881513 8.931882 9.095104 11.060386 11.364596 13.523056 13.787687 14.743908 1.790034 0.000000 5.005315 0.999906 4.131793 1.971855 5.127117 2.717567 4.994837 4.198781 3.974706 2.897340 6.490893 8.970976 7.606843 9.437730 10.054494 3.001681 10.824396 11.369495 11.725873 3.204869 5.963552 4.753878 4.401588 2.519789 6.746305 7.639272 8.836425 9.958111 11.299055 12.209138 12.792637 3.375711 2.803940 0.000000 C16H14ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:19,17,18,14,15,13,11,7,8,9,10,20,12,5,6,16,1,4,3,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:34ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s4;s5;s5;s6s7;s6s8;s5;;s11s12;s12;s12;s3s4;s14;s15;s17s18;s1s16;s7;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2179804 0.0788817 0.0743167 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= 11628 NPrTT= 59114 LenC2= 9016 LenP2D= 28661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1281.79571286107 -1281.37621263404 0.419500227036 -1281.89099868668 -0.514786052640 -1282.10606567580 -0.215066989120 -1282.13327046112 -0.027204785324 -1282.14754520332 -0.014274742198 -1282.14875501061 -0.001209807289 -1282.14887713293 -0.000122122318 -1282.14892348838 -0.000046355457 -1282.14892546170 -0.000001973319 -1282.14903033467 -0.000104872963 -1282.14902978949 0.000000545178 -1282.14903060645 -0.000000816964 -1282.14903072073 -0.000000114276 -1282.14903078933 -0.000000068606 -1282.14903079462 -0.000000005290 -1282.14903079494 -0.000000000317 -1282.14903079497 -0.000000000035 -1282.14903079495 0.000000000028 -1282.14903079 19 1.276774439156e+03 -5.826412849461e+03 1.858321101316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728774. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.63D+03 3.69D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.42D+02 3.39D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.03D+00 1.73D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.76D-04 3.71D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.52D-07 3.61D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.21D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.40D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.961 -15.101 197.235 -2.044 -5.045 83.694 823.409 -47.008 456.874 -1.295 -14.850 128.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2830.500S 2018-03-16T22:40:32.000+01:00 -100.69228 -18.84914 -18.76416 -14.11195 -10.03275 -9.97208 -9.97189 -9.92759 -9.92346 -9.92286 -9.91969 -9.91786 -9.91740 -9.91413 -9.91361 -9.91194 -9.91122 -9.91092 -9.91061 -9.91022 -9.17088 -6.99737 -6.98251 -6.98246 -1.03813 -0.97177 -0.83900 -0.79068 -0.78346 -0.77745 -0.73466 -0.70525 -0.69165 -0.67986 -0.66974 -0.63953 -0.59286 -0.57931 -0.55830 -0.54742 -0.54002 -0.51776 -0.50638 -0.46974 -0.46380 -0.45546 -0.44711 -0.42718 -0.41639 -0.41442 -0.40424 -0.39730 -0.38655 -0.38586 -0.37935 -0.37646 -0.36843 -0.35775 -0.34891 -0.34454 -0.33550 -0.33236 -0.31422 -0.31044 -0.30750 -0.29904 -0.29450 -0.26383 -0.25598 -0.25456 -0.24183 -0.23169 -0.23118 -0.22667 -0.18626 -0.09297 -0.05692 -0.05111 -0.04177 -0.03980 -0.02275 -0.01894 0.02272 0.02897 0.07861 0.08402 0.08822 0.09294 0.09474 0.11056 0.11284 0.12698 0.12841 0.13572 0.14310 0.14619 0.15378 0.16000 0.16933 0.17378 0.18143 0.19307 0.20355 0.21147 0.21517 0.23995 0.24125 0.24839 0.25572 0.25656 0.26040 0.27075 0.27330 0.27821 0.28707 0.28871 0.29072 0.29640 0.30311 0.31266 0.32012 0.32381 0.33052 0.33291 0.34024 0.34464 0.34595 0.34896 0.35752 0.36621 0.37275 0.37342 0.38210 0.38314 0.38961 0.40096 0.40460 0.40667 0.41537 0.42136 0.42580 0.43012 0.43722 0.44019 0.45995 0.46565 0.47262 0.48131 0.48808 0.49677 0.50196 0.51773 0.54163 0.55086 0.56206 0.57562 0.59328 0.60216 0.60962 0.61359 0.61854 0.63144 0.64330 0.64694 0.65792 0.67127 0.68881 0.70125 0.71296 0.71787 0.74456 0.75389 0.77030 0.79439 0.79930 0.80735 0.86096 0.86615 0.86922 0.88893 0.90463 0.90862 0.91787 0.93668 0.93922 0.95130 0.96765 0.97995 0.98798 1.03032 1.03580 1.04709 1.05185 1.05367 1.07689 1.08714 1.13427 1.16669 1.18101 1.19427 1.22966 1.25500 1.26690 1.28986 1.34315 1.35563 1.40793 1.44639 1.47651 1.49900 1.59423 1.66201 5.89746 5.91259 5.92105 8.68735 22.25754 22.38651 22.39664 22.49935 22.53529 22.54930 22.56398 22.56544 22.59623 22.62017 22.67387 22.70427 22.73508 22.75575 22.76774 22.79660 31.45143 41.41038 41.52375 217.56423 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 Cl O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.018012 -0.376075 -0.214502 -0.197973 0.543165 0.414151 -0.397223 -0.402552 -0.354902 -0.437794 -0.337257 0.495388 -0.317412 -0.391716 -0.405181 0.266800 -0.236353 -0.237791 -0.244352 -0.684261 0.228522 0.230942 0.297303 0.268001 0.218531 0.215020 0.221446 0.227235 0.225422 0.227684 0.230373 0.300859 0.271474 0.371042 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 17 18 19 20 Cl O O N C C C C C C C C C C C C C C C C -0.018012 -0.005033 -0.214502 -0.197973 0.543165 0.414151 -0.168701 -0.171610 -0.057599 -0.169793 -0.118726 0.495388 -0.102393 -0.170271 -0.177946 0.266800 -0.010931 -0.010107 -0.013978 -0.111929 0.00000 9.47603025e-01 1.69348674e+00 8.26062562e-01 4.82960627e+02 -1.51013011e+01 1.97234848e+02 -2.04396374e+00 -5.04454870e+00 8.36940383e+01 -4.2771 -1.6643 -0.0017 -0.0016 -0.0012 6.7642 19.3708 24.1901 39.1632 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 19.3445 24.1314 39.1436 47.1782 48.2046 78.2364 99.2283 105.0145 155.1991 166.4734 202.1335 226.0464 260.2875 269.5706 272.2622 341.1745 354.5183 380.4311 392.4795 403.0288 413.5847 471.5947 487.7527 526.8793 530.3679 541.9458 577.1876 615.1735 619.4871 637.9278 694.5656 704.8888 727.7004 744.2265 768.9846 817.2307 833.3235 838.5840 846.9041 864.1737 889.5627 901.8023 910.2520 924.0414 960.9092 976.2393 976.7578 983.9991 987.3151 995.9751 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