Gaussian 09 GINC-KIMIK2019 CBGUSER 000291991 EM64L-G09RevD.01 10-Apr-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 315.6464999999998 0 1 AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16630.inp" -scrdir="/scratch/" chk=000291991.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291991 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 35 16 16 16 14 14 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 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 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 22 23 11 18 6 6 7 14 15 21 9 10 11 12 13 11 24 12 25 26 17 27 28 29 30 31 32 33 18 19 20 18 34 22 35 23 36 22 23 37 38 1.731 1.2135 1.2204 1.2201 1.4047 1.4855 1.4855 1.4822 1.4194 1.4225 1.4058 1.4122 1.4592 1.3868 1.0889 1.3856 1.0881 1.0931 1.3469 1.1029 1.1034 1.1024 1.1052 1.1024 1.1031 1.1056 1.5116 1.4012 1.4011 1.4729 1.0884 1.3954 1.0919 1.3959 1.0931 1.4031 1.4026 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 7 7 14 3 3 4 5 5 9 11 11 12 7 7 11 7 7 12 1 1 8 8 8 10 8 8 17 5 5 5 28 28 29 5 5 5 31 31 32 18 18 19 13 13 18 2 2 16 16 16 22 16 16 23 6 6 22 19 19 21 20 20 21 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 15 15 4 21 21 9 10 10 12 13 13 11 24 24 12 25 25 8 9 9 10 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 20 20 18 34 34 16 17 17 22 35 35 23 36 36 22 23 23 21 37 37 21 38 38 118.4616 118.4969 113.0055 124.8003 117.5745 117.6249 120.6878 120.8309 118.2353 116.597 121.8203 121.5766 119.3893 120.8012 119.805 120.6562 120.1007 119.2388 119.2313 117.4722 123.2932 121.8208 118.8629 119.31 124.2579 116.2781 119.4637 109.6716 113.1669 110.0159 108.4489 106.7611 108.561 113.2113 109.7801 109.8957 108.4534 108.5501 106.7308 120.2437 119.046 120.7014 120.9229 122.4685 116.6083 120.3301 124.2427 115.4236 119.8777 120.2047 119.9161 119.9209 119.8917 120.183 119.2311 119.2928 121.4759 119.034 121.0546 119.9113 118.9842 121.0344 119.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 7 7 7 15 15 15 7 7 7 14 14 14 3 3 4 4 5 5 10 10 5 5 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 24 24 7 7 25 25 8 8 27 27 19 19 20 20 18 18 20 20 18 18 19 19 13 13 34 34 16 16 35 35 16 16 36 36 6 6 23 23 6 6 22 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 9 10 9 10 28 29 30 28 29 30 31 32 33 31 32 33 22 23 22 23 11 24 11 24 12 25 12 25 1 9 1 9 10 26 10 26 17 27 17 27 1 8 1 8 8 26 8 26 18 34 18 34 2 17 2 17 22 35 22 35 23 36 23 36 2 16 2 16 21 37 21 37 21 38 21 38 19 37 19 37 20 38 20 38 -163.5227 22.276 -20.3805 165.4182 -169.4036 69.3629 -52.2633 45.5355 -75.6979 162.6759 -67.7473 170.9052 53.8082 77.3002 -44.0474 -161.1443 0.16 -179.6854 -179.6569 0.4977 -173.6572 5.5684 0.6916 179.9172 173.2438 -6.0017 -1.0965 179.6579 -179.3593 -0.0375 1.523 -179.1553 -0.3707 -179.4498 178.7494 -0.3297 -151.1218 29.0512 29.8042 -150.0228 179.194 -0.1389 -0.0394 -179.3723 0.9534 -179.9715 -179.7946 -0.7195 -178.8413 1.3453 0.9805 -178.8329 -126.8663 53.7989 52.0578 -127.2771 179.3026 -0.2395 0.3966 -179.1455 -179.6906 -0.4557 -0.7716 178.4633 8.6433 -172.0513 -171.5328 7.7727 0.3194 -179.7369 179.8628 -0.1936 0.4175 -179.8727 -178.8152 0.8946 179.4824 -0.462 -0.6757 179.38 -179.8524 0.4347 0.3058 -179.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 11273 LenP2D= 35135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.18D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00261 0.00565 0.00606 0.00708 0.01042 0.01110 0.01528 0.01618 0.01681 0.01704 0.01757 0.01934 0.01993 0.02001 0.02020 0.02043 0.02055 0.02079 0.02089 0.02092 0.02097 0.02110 0.02119 0.02121 0.02143 0.02166 0.02247 0.02724 0.04458 0.07005 0.07038 0.07188 0.07300 0.09498 0.15327 0.15842 0.15921 0.15972 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16025 0.16075 0.16144 0.16169 0.16177 0.20785 0.21892 0.22000 0.22287 0.22409 0.22712 0.23517 0.23758 0.24813 0.24966 0.24989 0.24999 0.25003 0.25039 0.25107 0.25638 0.26677 0.29165 0.31151 0.32521 0.32930 0.33013 0.33319 0.33346 0.33386 0.33409 0.33430 0.33577 0.33819 0.34177 0.34192 0.34455 0.34468 0.34705 0.34741 0.34853 0.35085 0.35470 0.36283 0.37101 0.38889 0.40182 0.41563 0.41924 0.42278 0.44181 0.45119 0.45418 0.45754 0.46089 0.46793 0.46865 0.48589 0.49624 0.56114 0.77167 0.95261 0.97307 RFO step: Lambda=-5.83309270D-08. 1 2 0.00080807 0.00000042 0.00000118 0.00000116 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 R36 R37 R38 R39 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 A61 A62 A63 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 3.45779 2.41663 2.44212 2.44036 2.62503 2.78168 2.78140 2.80458 2.70756 2.71593 2.69952 2.70786 2.74537 2.64118 2.06196 2.63719 2.06484 2.06931 2.60485 2.07547 2.07966 2.09340 2.09353 2.09367 2.07959 2.09358 2.86502 2.68721 2.68753 2.78465 2.06802 2.66028 2.06639 2.65460 2.06802 2.66745 2.67100 2.06540 2.06539 2.09775 2.09773 2.08770 2.16381 2.05970 2.05967 2.11250 2.12106 2.04962 2.00061 2.13597 2.14660 2.09592 2.11246 2.07480 2.10583 2.10053 2.07683 2.09555 2.02434 2.16330 2.15108 2.06649 2.06561 2.22254 2.04241 2.01824 1.90829 1.94828 1.94888 1.88349 1.88343 1.88921 1.94785 1.90977 1.94773 1.88408 1.88856 1.88365 2.16005 2.04748 2.07554 2.10092 2.11186 2.07027 2.06948 2.13263 2.08105 2.10900 2.10652 2.06752 2.11375 2.05199 2.11743 2.07469 2.07903 2.12946 2.07083 2.12871 2.08365 2.06775 2.12961 2.08583 -3.14143 -0.00023 0.00109 -3.14090 3.13824 1.05555 -1.06193 -0.00426 -2.08696 2.07875 -1.06399 3.13507 1.05154 2.07852 -0.00561 -2.08913 -0.00724 3.13784 3.13490 -0.00321 3.14083 -0.00075 -0.00039 3.14122 -3.14146 -0.00126 -0.00025 3.13996 -3.14153 -0.00081 0.00241 -3.14005 0.00013 -3.13777 3.13936 0.00145 -3.12224 0.02031 0.02190 -3.11873 -3.14147 0.00096 0.00011 -3.14065 0.00038 3.13828 -3.13985 -0.00194 -3.12634 -0.00292 0.01431 3.13773 -2.96483 0.18469 0.15993 -2.97373 3.12810 0.00563 0.00359 -3.11888 -3.13398 0.00191 -0.00838 3.12752 0.04310 -3.10672 -3.08074 0.05262 0.00413 -3.13552 3.12702 -0.01264 0.00521 -3.13715 -3.13048 0.01035 3.13770 -0.00578 -0.00748 3.13222 3.14085 0.00000 0.00285 -3.13800 0.00000 -0.00003 -0.00004 -0.00004 -0.00007 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00008 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00004 -0.00009 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00000 -0.00034 -0.00036 -0.00008 -0.00010 -0.00018 -0.00022 -0.00015 -0.00044 -0.00049 -0.00042 -0.00069 -0.00074 -0.00078 -0.00042 -0.00047 -0.00051 -0.00003 0.00002 -0.00009 -0.00004 0.00040 0.00062 0.00042 0.00063 -0.00039 -0.00055 -0.00040 -0.00057 -0.00036 -0.00034 -0.00051 -0.00049 0.00036 0.00030 0.00050 0.00045 -0.00020 -0.00025 -0.00035 -0.00041 -0.00002 -0.00004 -0.00023 -0.00025 0.00001 0.00007 0.00017 0.00023 -0.00006 -0.00036 -0.00001 -0.00031 0.00123 0.00118 0.00112 0.00107 0.00002 0.00030 0.00013 0.00040 0.00002 -0.00006 -0.00008 -0.00016 0.00027 0.00033 0.00056 0.00061 -0.00004 0.00004 -0.00031 -0.00023 -0.00005 -0.00004 0.00003 0.00005 -0.00005 -0.00012 -0.00010 -0.00018 0.00009 0.00008 0.00015 0.00013 3.45783 2.41661 2.44206 2.44030 2.62489 2.78168 2.78141 2.80440 2.70754 2.71594 2.69953 2.70789 2.74538 2.64117 2.06197 2.63717 2.06485 2.06930 2.60484 2.07546 2.07964 2.09340 2.09355 2.09367 2.07957 2.09361 2.86497 2.68719 2.68754 2.78462 2.06804 2.66027 2.06642 2.65457 2.06802 2.66746 2.67103 2.06541 2.06540 2.09764 2.09757 2.08797 2.16389 2.05967 2.05962 2.11246 2.12105 2.04968 2.00061 2.13596 2.14661 2.09589 2.11243 2.07486 2.10580 2.10048 2.07690 2.09558 2.02430 2.16331 2.15107 2.06652 2.06559 2.22257 2.04234 2.01827 1.90833 1.94831 1.94879 1.88348 1.88348 1.88919 1.94790 1.90981 1.94761 1.88407 1.88853 1.88372 2.16005 2.04749 2.07552 2.10096 2.11192 2.07016 2.06952 2.13271 2.08092 2.10900 2.10654 2.06749 2.11376 2.05200 2.11741 2.07475 2.07906 2.12937 2.07089 2.12864 2.08366 2.06780 2.12955 2.08583 3.14141 -0.00059 0.00101 -3.14100 3.13807 1.05532 -1.06208 -0.00471 -2.08745 2.07833 -1.06468 3.13433 1.05076 2.07810 -0.00608 -2.08965 -0.00727 3.13786 3.13481 -0.00324 3.14123 -0.00013 0.00003 -3.14133 3.14133 -0.00181 -0.00066 3.13938 3.14129 -0.00115 0.00191 -3.14054 0.00049 -3.13747 3.13986 0.00190 -3.12244 0.02006 0.02155 -3.11914 -3.14149 0.00092 -0.00013 -3.14090 0.00039 3.13835 -3.13967 -0.00171 -3.12640 -0.00328 0.01430 3.13742 -2.96360 0.18586 0.16105 -2.97266 3.12812 0.00593 0.00372 -3.11847 -3.13397 0.00185 -0.00846 3.12736 0.04338 -3.10639 -3.08018 0.05324 0.00410 -3.13549 3.12671 -0.01287 0.00515 -3.13718 -3.13045 0.01040 3.13765 -0.00590 -0.00759 3.13205 3.14094 0.00008 0.00300 -3.13786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.003125 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011250e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 22 23 11 18 6 6 7 14 15 21 9 10 11 12 13 11 24 12 25 26 17 27 28 29 30 31 32 33 18 19 20 18 34 22 35 23 36 22 23 37 38 1.8298 1.2788 1.2923 1.2914 1.3891 1.472 1.4719 1.4841 1.4328 1.4372 1.4285 1.4329 1.4528 1.3977 1.0911 1.3955 1.0927 1.095 1.3784 1.0983 1.1005 1.1078 1.1078 1.1079 1.1005 1.1079 1.5161 1.422 1.4222 1.4736 1.0943 1.4078 1.0935 1.4048 1.0943 1.4116 1.4134 1.093 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 A62 A63 7 7 14 3 3 4 5 5 9 11 11 12 7 7 11 7 7 12 1 1 8 8 8 10 8 8 17 5 5 5 28 28 29 5 5 5 31 31 32 18 18 19 13 13 18 2 2 16 16 16 22 16 16 23 6 6 22 19 19 21 20 20 21 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 15 15 4 21 21 9 10 10 12 13 13 11 24 24 12 25 25 8 9 9 10 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 20 20 18 34 34 16 17 17 22 35 35 23 36 36 22 23 23 21 37 37 21 38 38 120.1925 120.1912 119.6163 123.9772 118.0121 118.0107 121.0376 121.5276 117.4348 114.6265 122.3822 122.9911 120.0876 121.0349 118.8775 120.6551 120.3512 118.9936 120.066 115.9859 123.9481 123.2478 118.4013 118.3505 127.3421 117.0214 115.6365 109.3368 111.6282 111.6628 107.9158 107.9126 108.2439 111.6038 109.4215 111.5967 107.9495 108.2068 107.9252 123.7617 117.3118 118.9197 120.3739 121.0006 118.6175 118.5722 122.1908 119.2354 120.8368 120.6944 118.4599 121.1091 117.5701 121.3199 118.8711 119.1194 122.0092 118.6498 121.9658 119.3843 118.4731 122.0177 119.5092 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 7 7 7 15 15 15 7 7 7 14 14 14 3 3 4 4 5 5 10 10 5 5 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 24 24 7 7 25 25 8 8 27 27 19 19 20 20 18 18 20 20 18 18 19 19 13 13 34 34 16 16 35 35 16 16 36 36 6 6 23 23 6 6 22 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 21 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 9 10 9 10 28 29 30 28 29 30 31 32 33 31 32 33 22 23 22 23 11 24 11 24 12 25 12 25 1 9 1 9 10 26 10 26 17 27 17 27 1 8 1 8 8 26 8 26 18 34 18 34 2 17 2 17 22 35 22 35 23 36 23 36 2 16 2 16 21 37 21 37 21 38 21 38 19 37 19 37 20 38 20 180.0095 -0.0131 0.0622 -179.9604 179.8082 60.4783 -60.8442 -0.2443 -119.5742 119.1034 -60.962 179.6261 60.2489 119.0905 -0.3214 -119.6986 -0.4147 179.7849 179.6168 -0.1836 179.9561 -0.043 -0.0222 -180.0213 180.0074 -0.072 -0.0144 179.9062 180.0033 -0.0464 0.1381 -179.9116 0.0076 -179.781 179.8719 0.0833 -178.8911 1.1638 1.255 -178.6901 -179.993 0.055 0.0061 -179.9459 0.0217 179.8104 -179.9 -0.1112 -179.126 -0.1673 0.8198 179.7785 -169.8723 10.5818 9.1635 -170.3824 179.2267 0.3228 0.2054 -178.6985 -179.5641 0.1096 -0.4799 179.1939 2.4696 -178.0017 -176.5136 3.0151 0.2369 -179.6521 179.1648 -0.7242 0.2982 -179.7453 -179.3632 0.5932 179.7769 -0.3311 -0.4287 179.4632 179.9574 -0.0002 0.1635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 315.6464999999998 AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.065388 0.000000 10.928187 7.197632 0.000000 11.391936 7.001066 2.162820 0.000000 5.119873 8.568733 12.525612 13.186561 0.000000 10.558818 6.458545 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22404 0.97454 1.00943 1.08896 0.92513 1.80347 1.79853 1.78691 0.22684 0.22763 0.22817 0.93723 0.86998 0.72672 0.93777 0.87452 0.61349 1.13245 0.85922 0.97426 0.84433 1.34509 1.05925 0.99909 0.43338 0.22130 0.30424 1.13260 0.85893 0.98202 0.90674 1.30293 0.93506 1.11221 0.41297 0.18314 0.35923 1.13260 0.85893 0.98220 0.90686 1.12354 1.21646 1.00991 0.30672 0.34828 0.29878 1.15924 0.83103 0.82011 0.74654 0.94166 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0.21855 1.17449 0.81375 0.78717 0.34999 0.94241 0.83749 0.74528 0.09948 0.08896 0.14281 1.17435 0.81399 0.75186 0.55574 0.90650 0.90778 0.81676 0.13715 0.06593 0.22381 1.17436 0.81398 0.75324 0.55880 0.87845 0.94189 0.80454 0.06011 0.19652 0.18239 1.17437 0.81395 0.76862 0.36309 0.80731 0.91582 0.86253 -0.00127 -0.15250 0.10579 1.17436 0.81401 0.75389 0.55707 0.88600 0.94659 0.79164 0.09573 0.17814 0.16990 1.17436 0.81401 0.75419 0.55880 0.91254 0.90309 0.80852 0.15782 0.07584 0.20332 0.51436 0.23320 0.51863 0.25323 0.51703 0.23690 0.50534 0.21633 0.51178 0.25732 0.51198 0.25401 0.51350 0.25001 0.51180 0.25355 0.51178 0.25713 0.51302 0.24862 0.51840 0.22827 0.51502 0.22133 0.51251 0.21793 0.50671 0.20904 0.50654 0.20817 -10.5517 -2.0098 2.2870 10.9821 -132.9729 -149.1116 -140.9191 19.0507 -14.0402 5.7706 8.0283 -8.1104 0.0821 19.0507 -14.0402 5.7706 -572.0233 -22.4963 72.0725 16.7659 22.5642 -16.7513 9.3323 -20.7341 38.1152 44.2196 -16496.8081 -1443.0922 -1476.4769 1109.0691 -1406.2369 14.9890 418.4398 -710.6896 359.4429 -3141.2817 -3023.7737 -473.1752 179.5845 -237.8109 24.9482 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 0 0 0 0 315.6464999999998 AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948762 0.000000 11.661412 7.357283 0.000000 11.741935 6.969452 2.281026 0.000000 5.196194 8.601613 13.042472 13.963231 0.000000 11.039775 6.477987 1.292314 1.291381 12.912129 0.000000 4.102830 7.213550 11.862197 12.681068 1.389104 11.663092 0.000000 2.829825 4.303285 9.574470 10.086954 4.303302 9.178329 2.914200 0.000000 2.746378 6.536843 12.008554 12.581297 2.456593 11.659778 1.432781 2.494807 0.000000 4.624936 6.631444 10.578555 11.527994 2.466393 10.459000 1.437210 2.488690 2.452743 0.000000 1.829785 5.153789 10.965162 11.383608 3.725391 10.522589 2.452370 1.428527 1.397651 2.796420 0.000000 4.121590 5.276675 9.412108 10.233608 3.735310 9.204122 2.461376 1.432938 2.809791 1.395538 2.408312 0.000000 3.143610 2.854270 8.586799 8.875580 5.756040 8.056403 4.366950 1.452786 3.823228 3.824399 2.524726 2.535935 0.000000 6.544447 9.466624 13.127664 14.259979 1.472002 13.138856 2.480534 5.203148 3.804727 2.881302 4.932514 4.276840 6.623962 0.000000 5.328903 9.388532 14.338443 15.145759 1.471853 14.139250 2.480388 5.199894 2.868367 3.812529 4.266018 4.941296 6.615381 2.544511 0.000000 6.747277 2.405935 5.033954 5.036452 9.212116 4.297624 7.865254 5.116271 7.603996 6.886733 6.362992 5.508357 3.844914 9.747730 10.276692 0.000000 4.502694 2.411360 7.211197 7.565298 6.689168 6.703703 5.322368 2.537724 5.028878 4.466169 3.824486 3.071083 1.378427 7.347122 7.706886 2.579194 0.000000 5.244353 1.278827 6.532752 6.505424 8.111274 5.811892 6.731848 3.862021 6.296482 5.934371 4.990958 4.540642 2.474997 8.813848 9.061598 1.516103 1.473574 0.000000 7.503186 3.713171 4.181324 4.805428 9.178164 3.779400 7.905639 5.429223 7.896221 6.747712 6.798961 5.456131 4.409693 9.506984 10.375542 1.422012 3.036366 2.591707 0.000000 7.632873 2.790313 4.803223 4.183821 10.529117 3.778607 9.165695 6.343575 8.797986 8.246544 7.497074 6.858755 4.981199 11.117749 11.538116 1.422178 3.846661 2.509940 2.449625 0.000000 9.556987 5.028870 2.382066 2.381269 11.589110 1.484118 10.308428 7.747632 10.237682 9.156509 9.072187 7.860160 6.589906 11.903303 12.775077 2.813511 5.248638 4.327947 2.424817 2.421629 0.000000 8.904182 4.861995 2.774266 3.651187 10.438399 2.493613 9.204068 6.815375 9.267288 7.984246 8.196799 6.746463 5.816517 10.662741 11.681337 2.460930 4.441737 3.874761 1.407758 2.831596 1.411553 0.000000 9.012688 4.192679 3.655971 2.780031 11.651702 2.498400 10.313461 7.568260 10.051044 9.294064 8.787388 7.931462 6.262969 12.130561 12.731489 2.461773 5.034078 3.819369 2.835959 1.404751 1.413430 2.470895 0.000000 2.812122 7.234788 13.027388 13.521084 2.723542 12.636298 2.203514 3.463076 1.091142 3.456699 2.148723 3.900379 4.673390 4.189910 2.529994 8.508193 5.956074 7.137908 8.887326 9.642896 11.196972 10.272245 10.935810 0.000000 5.717570 7.398454 10.595970 11.737122 2.726395 10.606644 2.201482 3.462447 3.453106 1.092665 3.888794 2.149343 4.684804 2.537190 4.192267 7.349010 5.103643 6.572319 7.008331 8.741758 9.389135 8.135289 9.679034 4.380466 0.000000 5.003266 5.146303 8.445435 9.398592 4.607953 8.318172 3.442938 2.178321 3.904731 2.144285 3.407858 1.095031 2.756687 4.892012 5.909321 4.904018 2.759829 4.196599 4.632097 6.298206 7.031879 5.845991 7.247101 4.995399 2.445171 0.000000 2.631238 2.459587 9.081314 9.111963 6.324878 8.418237 4.958374 2.183267 4.122617 4.670843 2.726473 3.495271 1.098292 7.346742 6.989710 4.121628 2.101505 2.613926 4.968700 5.023840 6.934354 6.349693 6.391683 4.777281 5.615749 3.839616 0.000000 7.304127 10.505338 14.202261 15.356911 2.109669 14.231039 3.382259 6.217402 4.566241 3.964954 5.808155 5.358897 7.654665 1.100508 2.575097 10.842648 8.424999 9.887408 10.606234 12.208894 13.001831 11.755884 13.229625 4.735573 3.625258 5.992490 8.327036 0.000000 6.831836 9.392155 12.747072 13.911286 2.143835 12.786539 2.816783 5.244126 4.171961 2.870903 5.155312 4.195970 6.606143 1.107780 3.286098 9.531014 7.215639 8.676236 9.239633 10.890755 11.587453 10.347224 11.854552 4.679374 2.333069 4.672131 7.393716 1.785593 0.000000 6.834811 9.415717 12.679733 13.914806 2.144315 12.758222 2.819788 5.248978 4.174330 2.876436 5.159013 4.201590 6.611950 1.107849 3.283647 9.525021 7.216657 8.683313 9.173643 10.925317 11.565143 10.277768 11.878748 4.680206 2.340749 4.679581 7.404371 1.785613 1.795250 0.000000 5.041352 9.281398 14.551334 15.236459 2.143511 14.280814 2.819550 5.244431 2.864289 4.180088 4.191343 5.166680 6.598842 3.283002 1.107921 10.324434 7.755338 9.050806 10.534777 11.523879 12.890882 11.865723 12.756652 2.333296 4.680808 6.172962 6.869188 3.341925 3.757482 4.163382 0.000000 6.423861 10.446961 15.151314 16.051954 2.110582 15.012931 3.382892 6.215629 3.952380 4.576910 5.348332 5.818493 7.648909 2.576608 1.100469 11.244718 8.690496 10.073686 11.267648 12.531891 13.677582 12.540620 13.694929 3.617483 4.741097 6.717250 8.065936 2.131648 3.350946 3.343425 1.786059 0.000000 5.031260 9.291105 14.481224 15.227217 2.143386 14.243500 2.814657 5.236651 2.855436 4.176286 4.182465 5.161011 6.591293 3.286600 1.107872 10.305947 7.743465 9.044147 10.465036 11.543138 12.858568 11.793617 12.766056 2.322548 4.679813 6.168959 6.866544 3.350227 4.166447 3.758960 1.794962 1.785744 0.000000 5.260326 3.368484 6.758395 7.427617 6.551986 6.433320 5.253824 2.831615 5.258568 4.160550 4.247399 2.816895 2.156742 6.998821 7.719869 2.762690 1.094349 2.216701 2.674164 4.159857 5.056327 4.020347 5.137366 6.277356 4.586700 2.142043 3.092101 8.096795 6.785619 6.781635 7.860922 8.628749 7.845777 0.000000 7.157015 4.091922 4.820753 5.763955 8.299618 4.646652 7.076632 4.818229 7.208228 5.850819 6.227193 4.628809 4.032417 8.542766 9.550788 2.192103 2.720796 2.840855 1.093487 3.448482 3.410185 2.155145 3.929242 8.238957 6.030127 3.725508 4.787374 9.637710 8.282649 8.162524 9.779231 10.400027 9.666489 2.026592 0.000000 7.338533 2.400174 5.787724 4.867783 10.728151 4.677925 9.345172 6.453184 8.816884 8.563692 7.461354 7.170611 5.023107 11.441884 11.629562 2.158903 4.109618 2.651260 3.427854 1.094349 3.427785 3.925379 2.183836 9.575221 9.168050 6.755899 4.829209 12.516062 11.252270 11.320771 11.538513 12.660833 11.591410 4.663341 4.337495 0.000000 9.601909 5.848987 2.424774 3.969206 10.642443 2.686970 9.482996 7.320248 9.699013 8.183361 8.731870 7.049271 6.477212 10.720449 11.952023 3.462316 5.117827 4.779198 2.192141 3.924123 2.168181 1.092960 3.449660 10.739101 8.192036 6.063489 7.125154 11.796115 10.375338 10.264284 12.206578 12.748921 12.101572 4.504112 2.507741 5.018085 0.000000 9.776811 4.855390 3.978987 2.436829 12.658325 2.696209 11.308064 8.518128 10.981703 10.326269 9.685804 8.954024 7.169183 13.174526 13.703174 3.462836 6.002008 4.699540 3.928546 2.189952 2.171216 3.450261 1.092957 11.831336 10.738352 8.301741 7.189722 14.271916 12.895520 12.943773 13.690429 14.683571 13.722525 6.181777 5.021662 2.553108 4.333522 0.000000 0.5482691 0.0697063 0.0619805 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 11121 LenP2D= 34599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1450.06051146494 -1449.49519792856 0.565313536374 -1447.85289462978 1.642303298782 -1450.37793265523 -2.525038025456 -1450.49654157575 -0.118608920510 -1450.54894947618 -0.052407900437 -1450.55705022006 -0.008100743876 -1450.55862955917 -0.001579339111 -1450.55962958090 -0.001000021731 -1450.55980016977 -0.000170588869 -1450.55985269109 -0.000052521320 -1450.55988000604 -0.000027314956 -1450.55989067350 -0.000010667455 -1450.55996914809 -0.000078474593 -1450.55996644693 0.000002701166 -1450.55996986224 -0.000003415313 -1450.55996993942 -0.000000077179 -1450.55997000130 -0.000000061883 -1450.55997003234 -0.000000031036 -1450.55997003553 -0.000000003192 -1450.55997003566 -0.000000000132 -1450.55997003574 -0.000000000081 -1450.55997004 22 1.445860016219e+03 -7.015724241815e+03 2.312816921038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15135010e+00 -7.90732349e-01 8.99760136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 8 7 7 6 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 1 0.003557816 0.019220308 -0.039935495 0.003399186 0.073961428 -0.039605334 0.011176816 -0.091819397 -0.026661700 0.060651705 0.053718653 0.052042692 -0.015120582 0.010113357 0.008902206 -0.059332521 0.031275045 -0.020937969 -0.006441063 -0.012091269 -0.001730581 0.012672392 0.004723449 0.000914766 -0.007407456 -0.002399041 0.002332728 -0.002846158 -0.003831625 0.006620451 -0.006264549 -0.007152198 0.020849341 0.005344417 -0.002609882 0.005249576 -0.025576096 0.006804396 -0.007297899 0.005689477 -0.010252102 -0.003931677 0.005395312 -0.009418799 -0.006004657 -0.012098288 0.006131913 -0.002640061 0.018966049 -0.003607201 0.005950200 0.000509231 -0.063571373 0.036478301 -0.003982019 -0.006407784 -0.001424629 0.003024625 0.008622151 0.001275043 -0.007081431 0.003370126 -0.002818727 0.005812063 -0.013628314 -0.002494239 0.010765101 0.005506545 0.007651866 0.000683093 0.001140459 -0.001642389 0.000891711 0.000181733 0.002402542 0.000545992 0.000911709 0.001187526 0.004616423 -0.003704632 -0.000161467 0.000010770 0.000794134 -0.001838205 -0.000422303 0.005030509 0.001813440 -0.003194934 0.000404974 -0.000283462 -0.000460833 0.005145777 0.001481948 0.001384182 -0.000272738 0.001619075 -0.001919053 -0.000237299 0.001980522 -0.001280544 -0.005241546 0.001484017 -0.001622804 -0.000977911 -0.000890134 -0.000864728 0.000794880 -0.000304873 0.001084208 0.001327452 0.000819961 -0.000265209 -0.001955885 -0.000452699 0.091819397 0.019162878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.59444885307 -1450.59454316350 -0.000094310425 -1450.59454288485 0.000000278651 -1450.59454339906 -0.000000514215 -1450.59454364787 -0.000000248811 -1450.59454376928 -0.000000121413 -1450.59454377856 -0.000000009275 -1450.59454377881 -0.000000000252 -1450.59454377890 -0.000000000089 -1450.59454377885 0.000000000052 -1450.59454378 10 1.444568412351e+03 -6.952272232444e+03 2.282000713942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -100.712279 -18.799222 -18.798983 -18.744771 -14.209643 -14.060372 -9.986620 -9.983488 -9.981010 -9.977951 -9.958052 -9.957001 -9.941721 -9.939898 -9.938215 -9.937796 -9.937199 -9.934140 -9.929766 -9.928234 -9.928120 -9.927676 -9.913360 -9.191298 -7.017011 -7.003386 -7.002968 -1.107965 -0.952574 -0.937831 -0.902499 -0.822175 -0.817665 -0.771349 -0.747905 -0.739698 -0.707647 -0.703609 -0.693585 -0.677942 -0.659219 -0.636828 -0.587560 -0.576202 -0.570745 -0.547877 -0.532498 -0.507513 -0.498769 -0.488618 -0.474472 -0.467125 -0.457661 -0.453319 -0.445086 -0.433435 -0.425312 -0.422044 -0.416281 -0.412575 -0.403116 -0.402150 -0.393162 -0.387490 -0.376887 -0.372131 -0.371300 -0.368122 -0.366569 -0.345180 -0.343592 -0.335476 -0.325804 -0.315168 -0.312184 -0.293187 -0.276541 -0.268442 -0.256783 -0.255503 -0.253869 -0.243767 -0.237026 -0.236290 -0.203541 -0.191122 -0.142375 -0.110675 -0.066421 -0.061937 -0.057083 -0.026640 -0.014272 0.029281 0.042877 0.052479 0.057980 0.069623 0.074401 0.088874 0.090821 0.101966 0.104343 0.112849 0.116125 0.117467 0.129455 0.133646 0.139983 0.143956 0.152699 0.159152 0.162394 0.168961 0.170552 0.172890 0.187618 0.189534 0.191688 0.205622 0.208701 0.214969 0.225473 0.241680 0.245937 0.248900 0.255083 0.257503 0.264871 0.270991 0.283467 0.287304 0.292766 0.298351 0.302650 0.305214 0.312828 0.315768 0.317108 0.320318 0.320902 0.322696 0.330443 0.336831 0.337996 0.346620 0.348316 0.361961 0.363962 0.367609 0.373274 0.376465 0.382006 0.387804 0.395928 0.398156 0.400504 0.407695 0.411825 0.413113 0.417155 0.423382 0.445453 0.459709 0.464083 0.465814 0.471281 0.482940 0.499078 0.511862 0.512668 0.519262 0.527616 0.541956 0.544646 0.553982 0.559630 0.574625 0.586468 0.593560 0.605585 0.618680 0.632557 0.637019 0.656918 0.664823 0.675524 0.691227 0.694367 0.698533 0.709656 0.712156 0.726716 0.732791 0.745936 0.779304 0.785751 0.796957 0.815868 0.820741 0.844243 0.877560 0.888856 0.889607 0.895641 0.909374 0.914116 0.934300 0.950397 0.964868 0.997374 1.000559 1.025157 1.031588 1.032152 1.039772 1.052008 1.065128 1.075643 1.077395 1.090195 1.109747 1.114233 1.135184 1.142937 1.177808 1.209070 1.237666 1.263708 1.270160 1.319438 1.337467 1.367876 1.376001 1.414912 1.445433 1.482538 1.537755 1.543342 1.674001 1.743051 5.870750 5.908020 5.929709 8.849440 22.232085 22.369027 22.480430 22.498137 22.517539 22.542596 22.548135 22.550328 22.567766 22.591485 22.643290 22.686947 22.700681 22.732610 22.749126 22.761827 22.786164 31.342923 31.516416 41.449580 41.552823 41.555332 217.756999 137.016830 29.116799 29.116884 29.117449 22.046859 22.047262 15.955611 15.955239 15.956825 15.954528 15.957655 15.957623 15.953488 15.953869 15.954197 15.953776 15.953932 15.954041 15.953067 15.953948 15.954026 15.953630 15.952970 21.398150 20.479220 20.497498 20.497444 2.496977 2.819814 2.582556 1.836671 1.894613 1.593014 2.263972 1.785820 1.650703 1.625083 1.596434 1.695778 1.867162 1.838146 1.684172 1.654030 1.574028 1.618569 1.806965 1.529221 1.349733 1.498310 1.844175 1.600191 1.708203 1.357519 1.892980 1.011537 1.760692 1.414543 1.690361 1.532275 1.538679 1.457033 1.223377 0.998681 1.335407 1.417232 1.420232 1.475559 1.245762 1.274645 1.674161 1.618908 1.307601 1.521514 1.631369 1.515282 1.490327 2.393325 2.291655 1.398757 2.373449 1.349455 1.460123 2.587666 1.718821 2.356650 1.571467 2.289935 1.860644 1.533997 1.466125 1.648500 2.689535 1.764502 1.793559 1.473141 2.113417 1.222785 1.422308 1.633729 1.381264 1.812574 1.848255 1.608635 1.440640 0.707072 1.329729 1.523703 1.273870 1.625927 1.694245 1.463472 1.407007 1.633583 1.317309 1.480867 2.139667 1.950620 1.554779 1.599685 1.392254 1.480505 1.830306 1.382650 1.487840 1.523974 2.357648 1.785478 1.370140 1.468006 1.643995 1.362848 1.882766 1.797591 1.151226 1.656653 1.460943 1.464361 1.759664 1.402770 1.739386 1.465367 1.610615 1.766873 2.035576 1.761193 1.501320 2.137452 1.708031 1.540159 1.521448 1.812190 2.011114 1.887750 2.076770 1.819237 1.617099 2.018764 1.697017 2.169400 2.156225 2.336634 1.992779 2.137079 2.191500 1.626771 1.783182 2.188208 1.668258 2.595738 2.004361 2.362288 2.165693 2.260528 2.029327 2.459818 2.406605 2.594212 2.571513 3.120131 2.719416 3.085209 2.486852 2.295290 2.547937 2.314340 2.745454 2.642858 2.417112 2.272277 3.090547 2.336436 2.589016 2.322409 2.342838 2.553108 2.562289 2.362554 2.441290 2.998048 2.587623 2.430597 2.741053 2.885117 2.788961 2.569974 2.814479 2.680948 2.885556 2.897637 2.865090 2.660912 2.927495 2.823303 2.942639 2.590973 2.980693 3.003127 2.877510 2.567386 2.870165 2.899108 2.761690 3.001599 3.088956 2.907013 2.854987 2.888986 2.684486 3.171441 2.829849 2.797580 2.778573 3.390667 3.510523 3.045431 2.998003 3.147011 3.818116 4.780067 5.155546 5.359217 16.517907 16.578528 16.511578 34.884205 57.412434 57.407793 57.412460 57.391361 57.409203 57.395023 57.406192 57.406366 57.403794 57.399003 57.398612 57.390835 57.398567 57.402120 57.391814 57.385174 57.385990 80.066819 80.069627 105.851848 105.842438 105.840785 561.982516 1.444568412351D+03 PT5923.800S 2018-04-10T13:30:55.000+02:00 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 35 36 37 38 Cl O O O N N C 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 H 0.002839 -0.172601 -0.185835 -0.184278 -0.170326 0.039125 0.510821 0.548749 -0.351366 -0.398399 -0.409965 -0.404529 -0.234213 -0.635437 -0.640242 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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0.50655 0.20604 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 35 36 37 38 Cl O O O N N C 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 H -0.043001 -0.244955 -0.209311 -0.205089 -0.147945 0.026555 0.424342 0.620274 -0.339878 -0.378423 -0.369131 -0.401275 -0.265303 -0.642046 -0.645296 0.317302 -0.312878 0.091642 -0.320796 -0.336712 0.377782 -0.381569 -0.369037 0.270759 0.245100 0.226744 0.291444 0.225286 0.242132 0.242000 0.244660 0.225172 0.244477 0.201900 0.230830 0.292128 0.284701 0.287418 0.00000 -4.94078590e+00 -1.53003381e+00 8.03213471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.5582 -3.8890 2.0416 13.3042 -129.1364 -143.8066 -146.8809 22.9281 -16.6449 1.2138 10.8049 -3.8653 -6.9396 22.9281 -16.6449 1.2138 -762.8924 -86.7007 33.4495 11.0943 -24.2447 -56.8675 18.3311 -31.3253 24.0238 39.9427 -18032.8239 -1624.6967 -1077.9941 1115.7866 -1618.4901 77.7405 534.9718 -729.6353 540.3737 -3225.2908 -3307.4550 -463.1232 178.6211 -326.8742 47.8119 0 -1450.5945438 6.884E-9 1.202E-5 8.0332144,-2.8737789,-5.1594355,17.0464517,-12.3750773,0.9024149 C01 [X(C17H15Cl1N2O3)] -4.9407859 -1.5300338 0.8032135 @ -0.000004497 -0.000001340 -0.000002137 0.000003104 -0.000032267 0.000008457 -0.000015300 0.000039817 -0.000016027 -0.000043385 -0.000015423 0.000003171 0.000000230 -0.000016832 -0.000022769 0.000024366 -0.000011690 0.000008911 -0.000035995 0.000000907 0.000002912 -0.000001096 0.000002013 0.000006641 -0.000006281 -0.000011878 -0.000007508 0.000014101 -0.000007750 0.000004661 -0.000001923 -0.000000964 0.000003144 -0.000006384 -0.000002191 -0.000000536 0.000010480 -0.000009156 -0.000007243 0.000017707 0.000007509 0.000007455 0.000018131 0.000021515 0.000003703 -0.000021264 -0.000009407 0.000003921 0.000002436 -0.000002999 -0.000013677 0.000000969 0.000029315 -0.000008598 0.000001352 0.000012690 -0.000000166 0.000009940 -0.000000919 0.000003808 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AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000291991 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6464999999998 0 1 AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10722.inp" -scrdir="/scratch/" chk=000291991-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 000291991 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 35 16 16 16 14 14 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 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| 0.000116 0.000032 0.098906 0.028002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.124525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.1085887387 268 624 268 86 86 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 38 38 38 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 0 0 0 0 315.6464999999998 AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948762 0.000000 11.661412 7.357282 0.000000 11.741935 6.969452 2.281026 0.000000 5.196194 8.601612 13.042472 13.963230 0.000000 11.039775 6.477987 1.292314 1.291381 12.912128 0.000000 4.102831 7.213550 11.862197 12.681068 1.389104 11.663092 0.000000 2.829825 4.303285 9.574470 10.086954 4.303302 9.178329 2.914200 0.000000 2.746378 6.536843 12.008553 12.581296 2.456593 11.659778 1.432782 2.494807 0.000000 4.624937 6.631444 10.578555 11.527994 2.466392 10.459000 1.437210 2.488690 2.452743 0.000000 1.829785 5.153789 10.965162 11.383608 3.725391 10.522588 2.452371 1.428527 1.397650 2.796421 0.000000 4.121591 5.276674 9.412108 10.233607 3.735310 9.204121 2.461376 1.432938 2.809791 1.395539 2.408312 0.000000 3.143611 2.854270 8.586799 8.875580 5.756040 8.056402 4.366950 1.452786 3.823227 3.824399 2.524726 2.535935 0.000000 6.544447 9.466624 13.127664 14.259979 1.472002 13.138856 2.480534 5.203147 3.804727 2.881302 4.932514 4.276840 6.623962 0.000000 5.328904 9.388532 14.338443 15.145758 1.471853 14.139250 2.480388 5.199893 2.868368 3.812529 4.266017 4.941296 6.615381 2.544511 0.000000 6.747278 2.405935 5.033954 5.036452 9.212116 4.297624 7.865254 5.116272 7.603995 6.886733 6.362992 5.508356 3.844914 9.747730 10.276692 0.000000 4.502695 2.411360 7.211197 7.565298 6.689168 6.703702 5.322369 2.537725 5.028878 4.466169 3.824487 3.071083 1.378427 7.347122 7.706886 2.579193 0.000000 5.244354 1.278828 6.532752 6.505424 8.111274 5.811891 6.731848 3.862021 6.296482 5.934371 4.990958 4.540642 2.474997 8.813848 9.061598 1.516102 1.473574 0.000000 7.503186 3.713171 4.181323 4.805428 9.178164 3.779399 7.905640 5.429224 7.896221 6.747712 6.798961 5.456131 4.409693 9.506984 10.375543 1.422013 3.036366 2.591707 0.000000 7.632873 2.790313 4.803222 4.183821 10.529117 3.778606 9.165696 6.343575 8.797985 8.246544 7.497075 6.858755 4.981199 11.117749 11.538116 1.422178 3.846661 2.509940 2.449625 0.000000 9.556987 5.028870 2.382066 2.381269 11.589109 1.484118 10.308428 7.747632 10.237682 9.156509 9.072187 7.860160 6.589906 11.903302 12.775077 2.813510 5.248638 4.327947 2.424817 2.421628 0.000000 8.904182 4.861994 2.774266 3.651188 10.438398 2.493613 9.204068 6.815374 9.267288 7.984245 8.196799 6.746463 5.816517 10.662740 11.681337 2.460929 4.441736 3.874760 1.407757 2.831595 1.411553 0.000000 9.012688 4.192679 3.655970 2.780031 11.651701 2.498399 10.313460 7.568260 10.051043 9.294063 8.787388 7.931461 6.262968 12.130561 12.731488 2.461773 5.034077 3.819369 2.835959 1.404751 1.413429 2.470895 0.000000 2.812122 7.234789 13.027389 13.521085 2.723543 12.636298 2.203514 3.463077 1.091142 3.456700 2.148723 3.900380 4.673391 4.189910 2.529994 8.508193 5.956075 7.137909 8.887327 9.642896 11.196972 10.272245 10.935810 0.000000 5.717571 7.398453 10.595969 11.737122 2.726395 10.606644 2.201482 3.462446 3.453106 1.092665 3.888794 2.149343 4.684804 2.537190 4.192267 7.349010 5.103643 6.572318 7.008331 8.741758 9.389135 8.135289 9.679033 4.380466 0.000000 5.003267 5.146303 8.445435 9.398592 4.607953 8.318171 3.442938 2.178322 3.904731 2.144285 3.407859 1.095031 2.756687 4.892012 5.909321 4.904018 2.759829 4.196599 4.632098 6.298206 7.031878 5.845990 7.247100 4.995399 2.445171 0.000000 2.631239 2.459586 9.081314 9.111962 6.324878 8.418236 4.958374 2.183267 4.122617 4.670843 2.726474 3.495270 1.098291 7.346742 6.989711 4.121628 2.101505 2.613925 4.968700 5.023840 6.934354 6.349692 6.391682 4.777282 5.615748 3.839616 0.000000 7.304127 10.505338 14.202260 15.356911 2.109669 14.231039 3.382258 6.217401 4.566241 3.964954 5.808155 5.358898 7.654665 1.100508 2.575097 10.842648 8.424999 9.887408 10.606234 12.208894 13.001831 11.755884 13.229624 4.735573 3.625258 5.992490 8.327036 0.000000 6.831836 9.392155 12.747072 13.911286 2.143835 12.786539 2.816782 5.244126 4.171961 2.870902 5.155312 4.195970 6.606143 1.107781 3.286098 9.531014 7.215640 8.676236 9.239634 10.890755 11.587453 10.347224 11.854552 4.679374 2.333069 4.672131 7.393716 1.785593 0.000000 6.834811 9.415716 12.679732 13.914806 2.144315 12.758221 2.819788 5.248978 4.174330 2.876437 5.159013 4.201591 6.611949 1.107849 3.283647 9.525021 7.216658 8.683313 9.173643 10.925317 11.565143 10.277767 11.878747 4.680206 2.340750 4.679580 7.404371 1.785614 1.795251 0.000000 5.041353 9.281398 14.551333 15.236459 2.143511 14.280813 2.819550 5.244431 2.864290 4.180088 4.191343 5.166680 6.598842 3.283002 1.107922 10.324434 7.755338 9.050807 10.534777 11.523880 12.890882 11.865723 12.756652 2.333296 4.680808 6.172962 6.869188 3.341925 3.757482 4.163383 0.000000 6.423861 10.446961 15.151314 16.051954 2.110582 15.012931 3.382891 6.215628 3.952380 4.576910 5.348332 5.818493 7.648908 2.576607 1.100469 11.244718 8.690496 10.073686 11.267648 12.531891 13.677582 12.540619 13.694929 3.617483 4.741097 6.717250 8.065936 2.131648 3.350946 3.343425 1.786059 0.000000 5.031260 9.291104 14.481224 15.227217 2.143386 14.243500 2.814657 5.236651 2.855436 4.176286 4.182465 5.161011 6.591292 3.286600 1.107872 10.305947 7.743465 9.044147 10.465036 11.543138 12.858567 11.793616 12.766055 2.322547 4.679813 6.168959 6.866544 3.350227 4.166447 3.758960 1.794963 1.785744 0.000000 5.260326 3.368483 6.758395 7.427617 6.551986 6.433320 5.253825 2.831615 5.258568 4.160550 4.247399 2.816895 2.156742 6.998820 7.719869 2.762690 1.094348 2.216701 2.674165 4.159857 5.056327 4.020346 5.137366 6.277357 4.586700 2.142043 3.092100 8.096795 6.785620 6.781635 7.860922 8.628749 7.845777 0.000000 7.157015 4.091923 4.820753 5.763955 8.299618 4.646651 7.076632 4.818230 7.208228 5.850819 6.227194 4.628808 4.032417 8.542766 9.550788 2.192103 2.720796 2.840855 1.093488 3.448483 3.410186 2.155144 3.929241 8.238957 6.030127 3.725508 4.787374 9.637709 8.282649 8.162524 9.779231 10.400027 9.666489 2.026592 0.000000 7.338532 2.400174 5.787724 4.867783 10.728150 4.677924 9.345172 6.453184 8.816883 8.563691 7.461353 7.170610 5.023106 11.441883 11.629561 2.158903 4.109617 2.651260 3.427854 1.094349 3.427785 3.925378 2.183837 9.575220 9.168049 6.755898 4.829208 12.516061 11.252269 11.320771 11.538512 12.660833 11.591409 4.663341 4.337495 0.000000 9.601910 5.848987 2.424775 3.969206 10.642442 2.686970 9.482996 7.320248 9.699012 8.183361 8.731870 7.049271 6.477212 10.720449 11.952023 3.462316 5.117827 4.779197 2.192140 3.924123 2.168182 1.092961 3.449660 10.739101 8.192035 6.063489 7.125153 11.796115 10.375337 10.264283 12.206578 12.748920 12.101571 4.504111 2.507741 5.018085 0.000000 9.776812 4.855390 3.978987 2.436829 12.658325 2.696209 11.308064 8.518129 10.981703 10.326270 9.685804 8.954024 7.169183 13.174526 13.703175 3.462837 6.002008 4.699540 3.928546 2.189952 2.171216 3.450261 1.092958 11.831337 10.738352 8.301741 7.189722 14.271916 12.895520 12.943773 13.690429 14.683571 13.722525 6.181777 5.021663 2.553109 4.333522 0.000000 C17H15ClN2O3 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 0 0 0 0 315.6464999999998 AuxInfo=1/0/N:14,15,12,19,20,13,22,23,10,17,9,8,16,21,7,11,18,1,5,6,2,3,4/E:(1,2)(4,5)(7,8)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:38ClO1O1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;;s7;s7;s1s8s9;s8s10;s8;s5;s5;;s13;s2s16s17;s16;s16;s6;s19s21;s20s21;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5482691 0.0697063 0.0619805 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= 14878 NPrTT= 75993 LenC2= 11121 LenP2D= 34599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1450.08135139389 -1450.13237953044 -0.051028136548 -1447.99294162688 2.139437903552 -1450.34822010225 -2.355278475367 -1450.31839211261 0.029827989636 -1450.49717345994 -0.178781347330 -1450.57282789597 -0.075654436030 -1450.55436363748 0.018464258491 -1450.58399691418 -0.029633276694 -1450.59446857859 -0.010471664410 -1450.59454425378 -0.000075675195 -1450.59459574842 -0.000051494641 -1450.59460243672 -0.000006688294 -1450.59455530332 0.000047133394 -1450.59455184542 0.000003457898 -1450.59455602303 -0.000004177603 -1450.59455920899 -0.000003185960 -1450.59456084586 -0.000001636876 -1450.59456109903 -0.000000253164 -1450.59456110442 -0.000000005398 -1450.59456110471 -0.000000000286 -1450.59456110485 -0.000000000136 -1450.59456110486 -0.000000000015 -1450.59456110 23 1.444568409183e+03 -6.952272302809e+03 2.282000743782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.39D+03 4.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 7.60D+02 6.48D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.31D+00 2.29D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.01D-03 3.39D-03. 92 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.66D-07 5.70D-05. 24 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 5.30D-11 1.36D-06. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 8.46D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 574 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 595.359 39.701 251.884 3.186 5.288 94.071 1172.304 173.286 627.175 13.951 26.003 146.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3859.500S 2018-04-10T13:47:12.000+02:00 -100.71227 -18.79922 -18.79898 -18.74477 -14.20964 -14.06039 -9.98662 -9.98349 -9.98102 -9.97795 -9.95806 -9.95701 -9.94171 -9.93990 -9.93821 -9.93780 -9.93720 -9.93414 -9.92977 -9.92823 -9.92812 -9.92768 -9.91336 -9.19129 -7.01700 -7.00338 -7.00296 -1.10796 -0.95257 -0.93783 -0.90251 -0.82218 -0.81767 -0.77135 -0.74790 -0.73970 -0.70764 -0.70361 -0.69359 -0.67794 -0.65922 -0.63683 -0.58756 -0.57620 -0.57075 -0.54788 -0.53250 -0.50751 -0.49877 -0.48862 -0.47447 -0.46712 -0.45766 -0.45332 -0.44509 -0.43344 -0.42531 -0.42204 -0.41628 -0.41258 -0.40312 -0.40215 -0.39316 -0.38749 -0.37689 -0.37213 -0.37130 -0.36812 -0.36657 -0.34518 -0.34359 -0.33547 -0.32580 -0.31517 -0.31219 -0.29319 -0.27654 -0.26844 -0.25678 -0.25550 -0.25387 -0.24377 -0.23702 -0.23629 -0.20354 -0.19113 -0.14237 -0.11068 -0.06642 -0.06194 -0.05708 -0.02664 -0.01427 0.02928 0.04287 0.05248 0.05798 0.06962 0.07440 0.08886 0.09082 0.10196 0.10434 0.11284 0.11609 0.11747 0.12944 0.13364 0.13998 0.14395 0.15270 0.15915 0.16238 0.16896 0.17054 0.17288 0.18761 0.18952 0.19167 0.20562 0.20869 0.21496 0.22545 0.24167 0.24594 0.24890 0.25508 0.25753 0.26486 0.27098 0.28346 0.28731 0.29275 0.29833 0.30264 0.30520 0.31282 0.31576 0.31710 0.32030 0.32087 0.32268 0.33043 0.33683 0.33798 0.34660 0.34831 0.36194 0.36397 0.36759 0.37327 0.37648 0.38200 0.38781 0.39592 0.39812 0.40051 0.40769 0.41182 0.41309 0.41715 0.42338 0.44545 0.45970 0.46409 0.46581 0.47127 0.48294 0.49907 0.51185 0.51267 0.51925 0.52760 0.54197 0.54464 0.55397 0.55962 0.57461 0.58645 0.59356 0.60557 0.61867 0.63254 0.63699 0.65688 0.66484 0.67554 0.69123 0.69435 0.69852 0.70965 0.71215 0.72672 0.73279 0.74592 0.77932 0.78574 0.79695 0.81587 0.82074 0.84424 0.87756 0.88886 0.88962 0.89565 0.90938 0.91414 0.93430 0.95040 0.96488 0.99738 1.00053 1.02515 1.03156 1.03214 1.03976 1.05198 1.06515 1.07564 1.07741 1.09017 1.10974 1.11423 1.13519 1.14292 1.17780 1.20905 1.23766 1.26368 1.27015 1.31943 1.33747 1.36787 1.37600 1.41487 1.44541 1.48252 1.53773 1.54334 1.67401 1.74306 5.87075 5.90803 5.92972 8.84945 22.23208 22.36903 22.48043 22.49813 22.51754 22.54259 22.54813 22.55033 22.56776 22.59148 22.64329 22.68695 22.70068 22.73261 22.74912 22.76183 22.78616 31.34293 31.51640 41.44958 41.55282 41.55533 217.75701 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 35 36 37 38 Cl O O O N N C 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 H -0.042967 -0.244944 -0.209323 -0.205081 -0.147974 0.026571 0.424365 0.620305 -0.339935 -0.378465 -0.369168 -0.401273 -0.265279 -0.642012 -0.645336 0.317497 -0.312889 0.091648 -0.320982 -0.336765 0.377795 -0.381574 -0.369077 0.270754 0.245125 0.226747 0.291435 0.225289 0.242127 0.242001 0.244676 0.225177 0.244500 0.201914 0.230835 0.292158 0.284705 0.287419 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 21 22 23 Cl O O O N N C C C C C C C C C C C C C C C C C -0.042967 -0.244944 -0.209323 -0.205081 -0.147974 0.026571 0.424365 0.620305 -0.069181 -0.133340 -0.369168 -0.174526 0.026156 0.067406 0.069017 0.317497 -0.110975 0.091648 -0.090147 -0.044607 0.377795 -0.096869 -0.081658 0.00000 -4.85202721e+00 -1.96306528e+00 5.80757989e-02 5.95359076e+02 3.97010499e+01 2.51884137e+02 3.18624367e+00 5.28846330e+00 9.40707299e+01 -3.6962 0.0008 0.0018 0.0019 3.3276 4.4312 9.1293 18.8512 33.9991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0875 18.8040 33.9808 46.0280 63.0727 64.9051 74.9776 106.8178 120.3650 131.4807 145.3520 148.2731 168.9129 186.2444 207.1969 217.9206 257.4914 263.5118 287.6628 299.6354 330.7713 374.3999 398.1087 407.4461 409.6540 448.1655 459.6118 481.0375 490.8066 518.2487 528.6010 563.1456 593.7452 624.5419 652.3103 665.0931 670.5213 679.7573 725.2165 731.8065 765.8693 786.8336 809.3429 820.2543 846.0694 846.6067 864.0820 883.4631 890.8865 952.3774 955.2759 985.8429 1002.5294 1013.3856 1015.7077 1016.2003 1042.9664 1055.3112 1092.2545 1103.4716 1108.8822 1112.8534 1148.3207 1171.8283 1180.0738 1210.4629 1220.6205 1237.3087 1253.3305 1283.8663 1296.7615 1310.8844 1336.6715 1362.3503 1365.8416 1380.7823 1400.6945 1410.2166 1431.1156 1450.5225 1456.0759 1466.3996 1474.0045 1479.9861 1490.1742 1498.7545 1510.5438 1520.3044 1532.1037 1591.2273 1604.7627 1614.8776 1632.5239 2954.9494 2961.1193 3026.1302 3028.8194 3108.4607 3117.9098 3119.5849 3141.6534 3146.8624 3161.9776 3162.8490 3176.5306 3183.8973 3186.7721 3189.1595 5.4583 6.7161 6.6816 4.7079 3.7670 4.5384 7.3927 6.8972 2.1038 2.9220 5.1714 1.7120 2.4915 5.0262 1.6757 8.3444 5.5064 2.8059 7.3609 5.7759 5.8078 3.7824 7.1239 2.8655 4.7146 2.9817 3.7556 5.0130 8.5509 5.4364 3.7014 4.4872 3.9731 7.1285 5.0851 6.7317 7.9202 3.3581 2.9992 6.8145 3.6232 8.5861 1.5249 7.0519 1.5028 1.5048 1.7521 4.5575 1.7587 1.3732 3.0228 1.3768 3.2544 2.2969 1.5219 1.3174 3.3323 1.5366 3.1391 1.2360 1.3308 1.3313 1.5915 1.6944 1.3527 3.1217 4.6923 1.3360 2.8391 1.4724 1.3912 1.7487 1.8909 6.4521 3.2538 3.5985 9.8948 4.1261 1.2668 3.0591 1.2605 1.0400 2.3856 1.0453 1.1567 1.4104 7.2247 2.7141 3.3472 7.5700 6.2576 5.5375 6.5433 1.0368 1.0391 1.0998 1.1031 1.0968 1.0949 1.0895 1.0889 1.0881 1.0884 1.0888 1.0944 1.0952 1.0964 1.0913 0.0003 0.0014 0.0045 0.0059 0.0088 0.0113 0.0245 0.0464 0.0180 0.0298 0.0644 0.0222 0.0419 0.1027 0.0424 0.2335 0.2151 0.1148 0.3589 0.3055 0.3744 0.3124 0.6652 0.2803 0.4662 0.3529 0.4674 0.6834 1.2136 0.8603 0.6094 0.8384 0.8252 1.6382 1.2748 1.7545 2.0980 0.9142 0.9294 2.1502 1.2521 3.1319 0.5885 2.7954 0.6338 0.6355 0.7707 2.0958 0.8224 0.7339 1.6252 0.7884 1.9272 1.3898 0.9251 0.8015 2.1357 1.0082 2.2065 0.8867 0.9641 0.9714 1.2364 1.3709 1.1099 2.6949 4.1191 1.2050 2.6276 1.4300 1.3784 1.7705 1.9905 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