Gaussian 09 GINC-KIMIK2065 CBGUSER 000265041 EM64L-G09RevD.01 5-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 213.1656031999999 0 1 AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29299.inp" -scrdir="/scratch/" chk=000265041.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 000265041 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 19 14 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 18.9984033 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 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 14 3 12 13 4 5 18 6 8 7 9 7 10 11 14 19 15 20 16 21 17 22 23 24 25 26 27 28 16 17 29 30 31 1.3352 1.4886 1.4927 1.4918 1.5321 1.5276 1.124 1.4299 1.3825 1.4272 1.383 1.4694 1.388 1.3871 1.4079 1.0883 1.4082 1.0891 1.4064 1.0886 1.4072 1.0866 1.1015 1.101 1.1029 1.1013 1.1003 1.1036 1.393 1.3944 1.0889 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 14 5 5 15 6 6 16 7 7 17 2 2 2 23 23 24 2 2 2 26 26 27 1 1 8 9 9 17 10 10 14 11 11 15 2 2 2 3 3 3 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 4 5 18 5 18 18 6 8 8 7 9 9 7 10 10 6 11 11 14 19 19 15 20 20 16 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 16 16 17 29 29 14 30 30 15 31 31 111.5499 112.3365 110.7514 117.8203 110.8227 107.9463 102.0146 108.9817 108.9323 110.312 128.8328 120.8466 110.5334 128.6038 120.8568 108.5159 121.0312 130.4527 108.5746 120.5293 130.8957 116.5347 121.9895 121.4758 118.3685 120.7442 120.884 118.9875 120.9559 120.0566 118.3987 121.1626 120.4387 109.4279 114.9979 108.496 108.5839 106.9458 108.0898 108.8266 114.7487 109.0804 108.6131 107.2546 108.0646 117.6272 118.323 124.0498 120.8927 119.2157 119.8916 118.5499 120.229 121.2211 120.951 119.2138 119.8351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 5 5 18 18 2 2 4 4 18 18 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 1 1 8 8 9 9 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 3 3 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 5 18 4 5 18 23 24 25 23 24 25 26 27 28 26 27 28 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 14 19 14 19 6 11 6 11 15 20 15 20 5 11 5 11 16 21 16 21 17 22 17 22 1 16 1 16 17 29 17 29 14 30 14 30 15 31 15 31 10 30 10 30 11 31 11 31 -74.1536 168.942 49.7292 50.8834 -66.0211 174.7661 -57.4356 65.0654 -173.7876 176.6492 -60.8497 60.2972 173.1028 -64.9937 56.389 -61.4232 60.4803 -178.137 -123.5623 57.5156 -2.0123 179.0656 113.0749 -65.8472 128.4746 -52.4271 2.2157 -178.686 -112.9077 66.1905 1.1425 -179.0091 -179.8355 0.0129 178.9988 -1.0276 0.1763 -179.8502 -1.6637 178.5356 179.1572 -0.6435 -178.532 2.1263 0.4843 -178.8574 0.3187 -179.9085 -179.5106 0.2622 -0.1588 179.8411 179.6523 -0.3478 0.3265 -179.7263 -179.4236 0.5236 179.7934 -0.2354 -0.1803 179.7909 -0.0336 -179.9931 179.3072 -0.6524 0.1057 -179.9568 -179.8941 0.0433 0.1227 -179.9732 -179.8249 0.0792 -179.9335 0.1297 0.0955 -179.8413 -0.2754 179.8211 179.6839 -0.2196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7914 LenP2D= 26778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00473 0.00606 0.00882 0.01159 0.01427 0.01521 0.01572 0.01693 0.01835 0.02040 0.02053 0.02081 0.02084 0.02092 0.02099 0.02136 0.02140 0.02166 0.02170 0.02195 0.02215 0.04711 0.05565 0.06734 0.06852 0.06887 0.07250 0.07367 0.14080 0.14883 0.15798 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16110 0.16167 0.16373 0.19745 0.19954 0.21726 0.22001 0.22437 0.22784 0.23086 0.24453 0.24862 0.24976 0.25116 0.27317 0.28787 0.30948 0.31223 0.32670 0.33305 0.33371 0.33527 0.33569 0.33717 0.34002 0.34680 0.34835 0.34924 0.34941 0.34971 0.34996 0.35071 0.35318 0.36200 0.36324 0.38557 0.39607 0.41592 0.42249 0.43646 0.45304 0.45830 0.46884 0.47111 0.47786 0.50017 0.51461 RFO step: Lambda=-7.94271441D-07. 1 2 3 0.00190882 0.00000196 0.00000000 0.00000127 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.67184 2.80380 2.78570 2.78987 2.92730 2.89841 2.09837 2.70057 2.65736 2.69071 2.65190 2.79290 2.66757 2.66834 2.66413 2.06522 2.68012 2.06953 2.67359 2.06947 2.67443 2.07091 2.08822 2.11167 2.08993 2.08853 2.10953 2.08456 2.65812 2.67933 2.07065 2.06675 2.07099 2.01296 2.00781 1.97064 2.06736 1.96488 1.84999 1.77268 1.89684 1.90869 1.92372 2.25616 2.10317 1.93692 2.23521 2.11105 1.89646 2.10842 2.27827 1.89478 2.10168 2.28671 2.04490 2.14816 2.09006 2.07226 2.09669 2.11413 2.08176 2.11294 2.08848 2.07117 2.11403 2.09797 1.91607 1.99517 1.90543 1.88883 1.88456 1.87042 1.90245 1.98145 1.91508 1.88543 1.88704 1.89005 2.06003 2.06259 2.16054 2.10269 2.09310 2.08739 2.06746 2.12705 2.08866 2.10741 2.08962 2.08614 -1.38845 2.83202 0.74604 0.95289 -1.10982 3.08738 -0.79546 1.33060 -2.85818 3.12963 -1.02749 1.06692 2.92434 -1.25643 0.86096 -0.99836 1.10406 -3.06174 -2.17323 0.98665 -0.01207 -3.13537 1.99923 -1.12408 2.24807 -0.89188 0.01898 -3.12097 -1.98356 1.15968 0.00153 -3.13150 3.12669 -0.00633 3.13745 0.00822 0.01577 -3.11346 -0.01921 3.12724 3.12087 -0.01587 -3.13108 0.02634 0.01230 -3.11346 0.01087 -3.13627 -3.14040 -0.00436 -0.00647 3.13120 -3.13739 0.00028 0.00776 -3.13809 -3.12774 0.00961 3.13526 -0.01347 -0.01826 3.11619 -0.00109 3.14108 3.12451 -0.01651 0.00900 -3.13808 -3.12873 0.00737 0.00338 3.13993 -3.13401 0.00255 3.13552 -0.00071 0.00107 -3.13516 -0.00679 3.13983 3.13422 -0.00234 -0.00042 -0.00015 0.00008 0.00000 0.00006 0.00006 0.00000 0.00002 -0.00005 0.00004 -0.00005 -0.00005 0.00002 -0.00003 0.00009 0.00005 0.00008 0.00002 -0.00006 0.00002 0.00007 0.00004 0.00002 0.00001 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00001 0.00002 0.00005 0.00001 0.00005 -0.00008 0.00005 0.00011 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00007 -0.00010 0.00001 -0.00004 0.00003 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00006 0.00007 -0.00003 -0.00003 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00033 -0.00029 -0.00022 -0.00014 0.00020 0.00019 0.00003 0.00006 0.00010 0.00012 -0.00004 0.00009 -0.00010 -0.00004 0.00018 -0.00010 0.00012 0.00000 0.00020 0.00000 0.00011 0.00000 0.00007 -0.00010 0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00007 0.00000 -0.00004 0.00001 0.00005 0.00004 -0.00012 0.00019 0.00015 0.00010 0.00001 -0.00013 -0.00038 -0.00004 -0.00002 0.00006 -0.00004 0.00010 -0.00006 0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00014 0.00015 0.00004 0.00000 -0.00004 0.00000 -0.00010 0.00010 0.00003 -0.00003 0.00000 0.00009 0.00010 -0.00007 0.00002 -0.00014 -0.00001 0.00005 0.00019 0.00023 -0.00010 -0.00026 -0.00015 0.00012 -0.00002 -0.00010 0.00001 0.00001 -0.00002 0.00008 -0.00007 -0.00002 -0.00004 0.00002 0.00002 -0.00100 -0.00128 -0.00097 -0.00105 -0.00133 -0.00102 -0.00071 -0.00054 -0.00054 -0.00073 -0.00056 -0.00056 -0.00015 -0.00011 -0.00001 -0.00013 -0.00009 0.00002 -0.00076 -0.00099 -0.00045 -0.00067 -0.00092 -0.00114 0.00081 0.00026 0.00048 -0.00007 0.00077 0.00022 0.00026 -0.00005 0.00046 0.00015 0.00004 -0.00005 -0.00020 -0.00029 -0.00036 -0.00039 0.00015 0.00011 0.00040 0.00039 -0.00020 -0.00021 0.00005 0.00010 0.00041 0.00046 -0.00002 0.00011 -0.00042 -0.00029 0.00004 0.00007 -0.00001 0.00002 0.00004 0.00014 0.00013 0.00023 0.00015 0.00010 0.00016 0.00012 -0.00003 0.00000 -0.00016 -0.00013 -0.00009 -0.00005 -0.00012 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2.67057 2.80279 2.78566 2.78962 2.92767 2.89880 2.09847 2.70062 2.65725 2.69094 2.65165 2.79279 2.66744 2.66813 2.66447 2.06526 2.68035 2.06959 2.67357 2.06951 2.67465 2.07098 2.08835 2.11161 2.08995 2.08868 2.10956 2.08475 2.65812 2.67917 2.07068 2.06683 2.07100 2.01379 2.00796 1.97145 2.06862 1.96532 1.85050 1.77247 1.89582 1.90744 1.92378 2.25608 2.10318 1.93697 2.23529 2.11092 1.89656 2.10841 2.27818 1.89476 2.10184 2.28657 2.04506 2.14779 2.09028 2.07227 2.09685 2.11395 2.08169 2.11306 2.08842 2.07112 2.11412 2.09794 1.91641 1.99556 1.90523 1.88880 1.88411 1.87030 1.90300 1.98152 1.91525 1.88546 1.88658 1.88965 2.06023 2.06281 2.16013 2.10278 2.09285 2.08756 2.06776 2.12668 2.08873 2.10733 2.08948 2.08636 -1.38923 2.83021 0.74519 0.95449 -1.10926 3.08890 -0.79618 1.33037 -2.85844 3.12689 -1.02974 1.06463 2.92220 -1.25810 0.85895 -0.99816 1.10473 -3.06141 -2.17508 0.98479 -0.01276 -3.13607 1.99664 -1.12667 2.25047 -0.88973 0.01973 -3.12048 -1.98106 1.16191 0.00194 -3.13170 3.12710 -0.00654 3.13765 0.00786 0.01597 -3.11382 -0.01976 3.12634 3.12056 -0.01653 -3.13043 0.02712 0.01267 -3.11297 0.01095 -3.13579 -3.13963 -0.00318 -0.00646 3.13123 -3.13814 -0.00045 0.00823 -3.13754 -3.12770 0.00972 3.13486 -0.01348 -0.01812 3.11672 -0.00099 3.14130 3.12448 -0.01642 0.00916 -3.13812 -3.12859 0.00731 0.00338 3.13969 -3.13409 0.00223 3.13573 -0.00029 0.00090 -3.13513 -0.00708 3.13978 3.13382 -0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000046 0.007771 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185877e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 14 3 12 13 4 5 18 6 8 7 9 7 10 11 14 19 15 20 16 21 17 22 23 24 25 26 27 28 16 17 29 30 31 1.4139 1.4837 1.4741 1.4763 1.5491 1.5338 1.1104 1.4291 1.4062 1.4239 1.4033 1.4779 1.4116 1.412 1.4098 1.0929 1.4183 1.0951 1.4148 1.0951 1.4152 1.0959 1.105 1.1174 1.1059 1.1052 1.1163 1.1031 1.4066 1.4178 1.0957 1.0937 1.0959 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 12 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 14 5 5 15 6 6 16 7 7 17 2 2 2 23 23 24 2 2 2 26 26 27 1 1 8 9 9 17 10 10 14 11 11 15 2 2 2 3 3 3 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 4 5 18 5 18 18 6 8 8 7 9 9 7 10 10 6 11 11 14 19 19 15 20 20 16 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 16 16 17 29 29 14 30 30 15 31 31 115.3339 115.0393 112.9093 118.4511 112.5793 105.9968 101.5674 108.6811 109.3597 110.2211 129.2683 120.5026 110.9773 128.0682 120.9544 108.659 120.8033 130.5355 108.5632 120.4174 131.0187 117.1642 123.0806 119.7515 118.7315 120.1314 121.1307 119.2759 121.0628 119.6609 118.6694 121.1251 120.205 109.7826 114.3147 109.1729 108.2218 107.9772 107.1672 109.0024 113.5288 109.726 108.0272 108.1192 108.2919 118.0313 118.1777 123.7898 120.4754 119.9256 119.5989 118.457 121.8712 119.6711 120.7459 119.7265 119.527 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 13 13 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 5 5 18 18 2 2 4 4 18 18 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 1 1 8 8 9 9 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 3 3 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 5 18 4 5 18 23 24 25 23 24 25 26 27 28 26 27 28 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 14 19 14 19 6 11 6 11 15 20 15 20 5 11 5 11 16 21 16 21 17 22 17 22 1 16 1 16 17 29 17 29 14 30 14 30 15 31 15 31 10 30 10 30 11 31 11 -79.5523 162.2628 42.7451 54.5967 -63.5882 176.894 -45.5765 76.2375 -163.7615 179.3148 -58.8711 61.1299 167.5522 -71.9884 49.3292 -57.2015 63.2579 -175.4245 -124.5167 56.5309 -0.6914 -179.6437 114.5474 -64.4049 128.8047 -51.101 1.0875 -178.8183 -113.6494 66.4449 0.0877 -179.4216 179.1463 -0.3629 179.7627 0.4711 0.9037 -178.3879 -1.1006 179.1775 178.8128 -0.909 -179.3977 1.5092 0.7049 -178.3882 0.6228 -179.6951 -179.9319 -0.2498 -0.371 179.4045 -179.7592 0.0163 0.4445 -179.799 -179.2061 0.5504 179.6372 -0.7716 -1.0465 178.5447 -0.0626 179.9706 179.0211 -0.9458 0.5156 -179.7988 -179.2631 0.4225 0.1935 179.9049 -179.5653 0.1461 179.652 -0.0407 0.0613 -179.6314 -0.3892 179.8988 179.5778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.1656031999999 AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553252 0.000000 4.969326 1.488577 0.000000 3.584639 2.586922 1.532148 0.000000 5.946070 2.483192 1.527634 2.378145 0.000000 4.079985 3.591612 2.431716 1.429936 2.352037 0.000000 5.527560 3.546302 2.428987 2.353384 1.427190 1.469412 0.000000 2.346991 3.307758 2.629638 1.382454 3.740606 2.446035 3.666857 0.000000 7.320360 3.129650 2.623513 3.740807 1.383018 3.666144 2.444247 5.079985 0.000000 3.618620 4.833877 3.750243 2.453038 3.712327 1.387962 2.594635 2.854278 4.974414 0.000000 6.642062 4.755315 3.742702 3.714756 2.443805 2.598465 1.387104 4.977838 2.841194 3.278076 0.000000 5.349691 1.492697 2.465022 3.210814 3.809636 4.517109 4.795577 3.350920 4.492533 5.604502 6.094702 0.000000 5.622891 1.491832 2.475755 3.009505 3.015635 3.703535 3.708836 3.650367 3.655755 4.760105 4.768316 2.455955 0.000000 1.335231 4.610950 3.853670 2.373241 4.680606 2.744780 4.194372 1.407871 6.062524 2.406451 5.313337 4.712893 4.697288 0.000000 8.193776 4.452220 3.866508 4.711437 2.397224 4.232500 2.784184 6.092546 1.408243 5.349179 2.437828 5.863856 4.722959 6.880811 0.000000 2.342710 5.262242 4.321700 2.806660 4.711525 2.407543 3.827860 2.473624 6.059867 1.406372 4.664302 5.690879 5.193034 1.393023 6.611896 0.000000 7.904348 5.110159 4.294340 4.700627 2.781384 3.824446 2.400210 6.050319 2.438025 4.662350 1.407210 6.535070 5.187914 6.569140 1.394414 6.030266 0.000000 5.267077 2.123728 1.123968 2.175098 2.170516 3.126820 3.122299 2.999290 2.993644 4.370355 4.358007 2.613664 3.428574 4.260894 4.265244 4.840839 4.806638 0.000000 2.607751 3.261561 2.932276 2.165534 4.303281 3.445740 4.517946 1.088266 5.542471 3.942372 5.878684 2.817925 3.767329 2.183209 6.700261 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AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662125 0.000000 5.086744 1.483707 0.000000 3.691019 2.605932 1.549060 0.000000 6.063655 2.510257 1.533773 2.388489 0.000000 4.189237 3.611688 2.443803 1.429079 2.356176 0.000000 5.646163 3.571557 2.437930 2.361788 1.423865 1.477941 0.000000 2.420761 3.349285 2.671062 1.406216 3.776113 2.461658 3.696388 0.000000 7.457532 3.163864 2.641229 3.770761 1.403323 3.691490 2.460126 5.135349 0.000000 3.708727 4.875762 3.785466 2.470028 3.739517 1.411619 2.624655 2.865732 5.021978 0.000000 6.779909 4.804171 3.774332 3.747456 2.461106 2.630093 1.412023 5.029325 2.860673 3.322109 0.000000 5.608710 1.474127 2.499238 3.332950 3.831909 4.621932 4.855852 3.536687 4.473149 5.752159 6.165212 0.000000 5.828202 1.476333 2.497021 3.104202 3.063631 3.807511 3.792716 3.775879 3.674438 4.898879 4.867877 2.459057 0.000000 1.413878 4.655252 3.899086 2.403154 4.720886 2.775381 4.234332 1.409798 6.122997 2.424204 5.373208 4.905862 4.840381 0.000000 8.346764 4.499541 3.897920 4.754831 2.427806 4.274448 2.817592 6.160000 1.418257 5.411410 2.462693 5.862627 4.765605 6.955575 0.000000 2.419886 5.310928 4.367715 2.835318 4.748960 2.438773 3.865906 2.484316 6.117659 1.414801 4.717331 5.874441 5.344994 1.406615 6.683393 0.000000 8.052381 5.168098 4.333001 4.742887 2.811941 3.863159 2.431908 6.113634 2.461995 4.714764 1.415246 6.577914 5.268904 6.638536 1.417840 6.092217 0.000000 5.364104 2.083856 1.110409 2.175887 2.171319 3.135363 3.130232 3.018797 3.008355 4.402074 4.391690 2.585433 3.407332 4.291944 4.297168 4.879838 4.848548 0.000000 2.633704 3.333566 2.996661 2.202142 4.362346 3.471494 4.563337 1.092865 5.622771 3.957606 5.946233 3.049023 3.907200 2.170487 6.789940 3.458532 6.922327 3.124430 0.000000 7.968534 3.039748 2.910598 4.306399 2.170625 4.524589 3.451372 5.569106 1.095149 5.908820 3.955666 4.163523 3.712360 6.708917 2.194719 6.889746 3.460017 3.072967 5.865225 0.000000 4.592003 5.741396 4.630446 3.467776 4.271823 2.187976 2.943047 3.960789 5.400293 1.095118 3.155045 6.733154 5.669866 3.418984 5.510092 2.175869 4.562907 5.257369 5.052473 6.387012 0.000000 6.834924 5.697416 4.626963 4.285799 3.460959 2.953796 2.189633 5.412542 3.956524 3.160584 1.095878 7.021377 5.653522 5.476453 3.454519 4.566169 2.182753 5.253325 6.420047 5.051503 2.640401 0.000000 5.852369 2.120568 2.663225 3.590114 4.006880 4.903137 5.097455 3.781052 4.578973 6.057466 6.403474 1.105037 3.410054 5.178749 5.993983 6.177853 6.769569 2.265416 3.219266 4.189587 7.043492 7.285837 0.000000 4.793497 2.185920 2.964094 3.272530 4.410466 4.636990 5.188574 3.038299 5.275941 5.557422 6.557943 1.117447 2.783740 4.301249 6.622840 5.421558 7.166183 3.135173 2.348213 5.120102 6.598429 7.295641 1.800566 0.000000 6.537604 2.113528 3.419241 4.353527 4.566739 5.573832 5.679557 4.568286 4.970500 6.720897 6.911263 1.105942 2.717840 5.899589 6.335605 6.864074 7.179950 3.537549 4.041004 4.480167 7.672239 7.809404 1.788461 1.789227 0.000000 6.689892 2.112720 3.422646 4.167965 3.961751 4.910836 4.809366 4.730034 4.299098 5.990138 5.796222 2.684544 1.105202 5.814592 5.370451 6.390324 6.027945 4.189126 4.694004 4.105328 6.744803 6.613667 3.691711 3.083585 2.470990 0.000000 5.030403 2.177510 2.916495 2.958456 3.651408 3.681586 4.054377 3.287027 4.519892 4.518906 5.182230 2.805297 1.116313 4.168705 5.545505 4.730761 5.825173 3.854130 3.430598 4.703468 5.340272 5.804232 3.809566 2.669594 3.178769 1.797565 0.000000 6.271584 2.120316 2.683193 3.269929 2.651407 3.555163 3.228252 4.214269 3.112987 4.653701 4.078442 3.406078 1.103104 5.134673 3.973187 5.354025 4.385361 3.703545 4.586969 3.351224 5.251496 4.861906 4.228200 3.810759 3.694303 1.787907 1.798879 0.000000 9.418350 5.246994 4.811122 5.793691 3.423468 5.368648 3.913260 7.193050 2.182350 6.501033 3.449786 6.555824 5.503879 8.034158 1.095742 7.779002 2.178448 5.120304 7.766333 2.531157 6.560520 4.351576 6.650342 7.406825 6.901488 5.951444 6.376173 4.710416 0.000000 2.632350 6.381427 5.461188 3.928264 5.788777 3.444165 4.803130 3.459295 7.135336 2.198136 5.482995 6.903453 6.336930 2.167429 7.605560 1.093674 6.890246 5.954152 4.334768 7.944731 2.534322 5.147080 7.212670 6.376292 7.878726 7.358139 5.645636 6.323391 8.696921 0.000000 8.955911 6.239705 5.428109 5.776995 3.907791 4.788354 3.427505 7.123621 3.449958 5.462180 2.177643 7.659982 6.261867 7.547249 2.177818 6.870878 1.095923 5.925147 7.970309 4.361120 5.121349 2.510008 7.853837 8.251136 8.231633 6.974880 6.802937 5.317505 2.499163 7.574234 0.000000 0.7098238 0.3766978 0.2634622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7895 LenP2D= 26595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.48D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -733.386674423245 -733.463843017936 -0.077168594691 -733.594474889817 -0.130631871881 -733.605894544633 -0.011419654815 -733.620723146852 -0.014828602220 -733.621806969029 -0.001083822176 -733.621897053437 -0.000090084409 -733.621909823506 -0.000012770068 -733.621910970241 -0.000001146735 -733.622104548972 -0.000193578730 -733.622104798486 -0.000000249514 -733.622104769166 0.000000029320 -733.622104956058 -0.000000186892 -733.622104963225 -0.000000007167 -733.622104963618 -0.000000000394 -733.622104963635 -0.000000000016 -733.622104963681 -0.000000000046 -733.622104963614 0.000000000066 -733.622104964 18 7.305848305114e+02 -4.023792985785e+03 1.402666831927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65332856e-01 2.72012020e-02 1.20090975e-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 9 7 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 -0.060427443 0.006841278 -0.001105103 -0.015161878 0.003186319 0.001830152 0.008211910 0.000631516 -0.005816267 0.014586081 -0.003033193 -0.001471415 -0.014205627 -0.007292558 -0.002120689 0.008804784 0.012864868 -0.002583453 -0.009435386 0.012868679 -0.003456915 -0.006525094 -0.000740139 -0.000366712 0.006022449 0.007368552 -0.001911369 -0.003101518 -0.009612012 0.002479308 0.005887513 -0.008883834 0.002180744 0.013617322 0.005620079 0.000505919 0.012860741 0.003396279 -0.003169613 0.037344490 0.000773368 -0.000031971 0.009944276 0.009332912 -0.001805817 0.004422124 -0.008657674 0.002124310 0.002422082 -0.013210332 0.003066803 -0.000057207 0.001038504 0.008588286 -0.004851357 -0.000889639 -0.001587442 0.000487195 0.003867322 -0.000802810 0.001132721 -0.004308285 0.000878872 -0.000854568 -0.006134007 0.001573636 0.000092692 -0.000982518 -0.002968396 -0.005841957 -0.001314228 0.003126718 -0.000566318 0.000920718 0.001454375 -0.000552941 0.002341925 0.000329474 -0.008112055 -0.002726135 0.000659468 -0.000117180 -0.000386197 -0.000366439 0.004860479 0.000552279 -0.000123826 -0.004831125 -0.000569711 0.000143440 0.003944795 -0.002864137 0.000746730 0.060427443 0.009318397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.631903822391 -733.631982981624 -0.000079159234 -733.631980994978 0.000001986647 -733.631983768466 -0.000002773489 -733.632192430508 -0.000208662041 -733.632192630616 -0.000000200109 -733.632192617968 0.000000012648 -733.632192799068 -0.000000181099 -733.632192807618 -0.000000008550 -733.632192807899 -0.000000000281 -733.632192807949 -0.000000000049 -733.632192807930 0.000000000019 -733.632192808 12 7.299094872865e+02 -3.994695447394e+03 1.388539047399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.271060 -13.996995 -9.990356 -9.945163 -9.921245 -9.920530 -9.920069 -9.919935 -9.919412 -9.916460 -9.916254 -9.911082 -9.910242 -9.909938 -9.908607 -9.907870 -9.906315 -1.098076 -0.847806 -0.806166 -0.776676 -0.728828 -0.700891 -0.682465 -0.652159 -0.639594 -0.636302 -0.585030 -0.559965 -0.539558 -0.526203 -0.516001 -0.473837 -0.463948 -0.446810 -0.435209 -0.426246 -0.410117 -0.405618 -0.398407 -0.392670 -0.389554 -0.387648 -0.368564 -0.361052 -0.350316 -0.342561 -0.342106 -0.327592 -0.326017 -0.322806 -0.312294 -0.311869 -0.300187 -0.294546 -0.253995 -0.238481 -0.226676 -0.198467 -0.164990 -0.067297 -0.058313 -0.034993 -0.004233 0.045963 0.064858 0.080854 0.093213 0.102952 0.104259 0.110085 0.122238 0.126077 0.127742 0.131127 0.134366 0.141359 0.148609 0.154912 0.164633 0.175304 0.177678 0.181579 0.195929 0.203509 0.205208 0.213979 0.220918 0.224797 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37.168007 22.049750 15.957388 15.957577 15.952437 15.953732 15.953997 15.953752 15.953308 15.957699 15.952088 15.952035 15.955024 15.955745 15.956187 15.957504 15.954325 3.673295 1.672659 1.575628 1.538132 1.573537 1.643934 1.625290 1.793529 1.429183 1.582391 1.497143 1.698718 1.570304 1.469679 1.540343 1.400950 1.768961 1.437516 1.119951 1.435985 1.386336 1.265813 1.364465 1.349799 1.595830 1.775270 1.292127 1.383563 1.362391 1.241900 1.470360 1.591028 1.394322 1.571414 1.550144 1.488648 1.889570 1.480069 1.396356 1.175184 1.177259 1.431675 1.733535 1.530502 1.382220 1.466816 1.603193 2.399293 1.611762 1.295525 1.213078 1.347570 1.293771 1.370483 1.227123 1.369422 1.303976 1.404907 1.347121 1.238742 1.178887 1.289417 1.201112 1.456089 1.236987 1.315560 1.210963 1.369061 1.483749 1.276391 1.367502 1.169428 1.408449 1.471831 1.498976 1.573875 1.357516 1.554942 1.418499 1.544433 1.722025 1.500983 1.274425 1.378443 1.569121 1.553966 1.839375 1.654740 1.996914 1.640214 2.042030 2.132047 1.844309 1.611055 2.099718 1.635371 1.852146 1.924585 1.898744 2.118841 2.067095 1.849039 1.979499 1.868542 1.901578 2.117817 1.970031 1.848589 1.705646 2.052039 2.164418 2.038613 2.056002 1.762703 1.760094 2.050411 2.658722 3.177868 2.389963 2.204896 3.014080 2.268445 2.521350 2.608052 2.438608 2.199801 2.794291 2.347229 2.343427 2.589588 2.908366 3.215734 3.086249 2.953599 2.890673 2.815900 2.862946 2.935641 2.807034 2.987266 2.900544 2.981107 2.913347 2.762212 2.723043 2.698043 2.936398 2.644609 2.664556 2.629703 2.884116 2.609098 2.761503 2.862356 2.910750 3.156232 2.645378 2.714320 2.955372 2.949109 2.987724 3.784570 3.241630 6.414676 57.408868 57.405415 57.408986 57.390093 57.405109 57.403222 57.398231 57.407504 57.414529 57.400900 57.407416 57.389549 57.395683 57.386154 57.383084 80.072072 135.434739 7.299094872865D+02 PT1481.800S Mon Mar 5 16:42:37 2018 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 F N 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 -0.170871 -0.076460 -0.364800 0.290689 0.287909 0.185851 0.154711 -0.588943 -0.441823 -0.371893 -0.414080 -0.638429 -0.643434 0.330005 -0.238295 -0.417017 -0.239500 0.251821 0.265008 0.271220 0.249100 0.244226 0.229143 0.202616 0.234646 0.222212 0.216050 0.254316 0.230593 0.256064 0.229366 0.00000 -9.92053 -9.92007 -9.91994 -9.91941 -9.91646 -9.91625 -9.91108 -9.91024 -9.90994 -9.90861 -9.90787 -9.90632 -1.09808 -0.84781 -0.80617 -0.77668 -0.72883 -0.70089 -0.68247 -0.65216 -0.63959 -0.63630 -0.58503 -0.55997 -0.53956 -0.52620 -0.51600 -0.47384 -0.46395 -0.44681 -0.43521 -0.42625 -0.41012 -0.40562 -0.39841 -0.39267 -0.38955 -0.38765 -0.36856 -0.36105 -0.35032 -0.34256 -0.34211 -0.32759 -0.32602 -0.32281 -0.31229 -0.31187 -0.30019 -0.29455 -0.25400 -0.23848 -0.22668 -0.19847 -0.16499 -0.06730 -0.05831 -0.03499 -0.00423 0.04596 0.06486 0.08085 0.09321 0.10295 0.10426 0.11008 0.12224 0.12608 0.12774 0.13113 0.13437 0.14136 0.14861 0.15491 0.16463 0.17530 0.17768 0.18158 0.19593 0.20351 0.20521 0.21398 0.22092 0.22480 0.22733 0.24011 0.25014 0.26110 0.27071 0.27372 0.27890 0.28268 0.29311 0.30516 0.30990 0.31871 0.32176 0.32843 0.34154 0.34535 0.35043 0.36012 0.36533 0.36924 0.37252 0.37441 0.38649 0.38946 0.39594 0.40040 0.40693 0.41423 0.41849 0.42251 0.42821 0.43704 0.45955 0.46248 0.47274 0.48180 0.48747 0.51719 0.52694 0.52803 0.54219 0.54654 0.56346 0.59292 0.59635 0.60358 0.62240 0.63392 0.64563 0.65168 0.68293 0.70175 0.72603 0.75253 0.78652 0.81772 0.82787 0.85743 0.87392 0.89981 0.90717 0.92061 0.92911 0.93264 0.95134 0.95891 0.98145 0.99470 1.00463 1.00973 1.02174 1.03750 1.05862 1.09428 1.10125 1.12079 1.13422 1.13985 1.16882 1.17468 1.19274 1.22389 1.23623 1.26375 1.27292 1.28973 1.35698 1.42735 1.46749 1.47623 1.50589 1.93505 22.27092 22.42753 22.50969 22.54160 22.56524 22.58526 22.59991 22.62252 22.66008 22.67119 22.71544 22.72104 22.72940 22.78912 22.81397 31.52049 52.99355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.27106 -13.99699 -9.99036 -9.94516 -9.92125 -9.92053 -9.92007 -9.91994 -9.91941 -9.91646 -9.91625 -9.91108 -9.91024 -9.90994 -9.90861 -9.90787 -9.90632 -1.09808 -0.84781 -0.80617 -0.77668 -0.72883 -0.70089 -0.68247 -0.65216 -0.63959 -0.63630 -0.58503 -0.55997 -0.53956 -0.52620 -0.51600 -0.47384 -0.46395 -0.44681 -0.43521 -0.42625 -0.41012 -0.40562 -0.39841 -0.39267 -0.38955 -0.38765 -0.36856 -0.36105 -0.35032 -0.34256 -0.34211 -0.32759 -0.32602 -0.32281 -0.31229 -0.31187 -0.30019 -0.29455 -0.25400 -0.23848 -0.22668 -0.19847 -0.16499 -0.06730 -0.05831 -0.03499 -0.00423 0.04596 0.06486 0.08085 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86133 1.02541 0.91695 1.09751 1.42162 1.39685 0.34929 0.49908 0.50952 1.15935 0.83099 0.82941 0.71453 1.17186 0.93528 0.91251 0.37143 0.11715 0.03462 1.17434 0.81389 0.72567 0.65288 0.86745 0.83754 0.89975 0.15603 0.05217 0.19461 1.17440 0.81368 0.75271 0.44549 0.91601 0.89621 0.76565 -0.09754 -0.12305 0.16762 1.17438 0.81370 0.75297 0.42438 0.91822 0.89868 0.77207 -0.05842 -0.15833 0.18967 1.17434 0.81373 0.75193 0.46569 0.91028 0.91533 0.78813 -0.03948 -0.16615 0.20218 1.17434 0.81372 0.75280 0.46092 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0.50948 0.28423 0.51239 0.23599 0.51580 0.25675 0.50975 0.23565 0.51591 0.25790 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 F N 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 -0.208549 -0.077132 -0.374344 0.288821 0.272696 0.184030 0.154703 -0.573313 -0.427230 -0.368117 -0.397518 -0.621055 -0.629495 0.332018 -0.236708 -0.389404 -0.233594 0.251819 0.268570 0.265468 0.245705 0.238732 0.221791 0.195093 0.232576 0.218284 0.206289 0.251620 0.227448 0.254601 0.226196 0.00000 6.43285797e-01 1.08249203e-01 1.02309069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6351 0.2751 0.2600 1.6783 -104.8810 -86.7131 -101.1175 -3.2975 0.1847 -3.2019 -7.3104 10.8574 -3.5470 -3.2975 0.1847 -3.2019 92.9174 -23.2211 -11.8686 -10.9580 -4.8684 -1.3711 -5.9525 9.3578 5.3244 0.7207 -3264.5229 -1729.5953 -317.0582 -67.4448 -7.1004 -29.6251 -36.2861 11.7692 -15.2387 -774.6471 -615.8022 -363.2368 -35.3055 3.8645 -2.1527 0 -733.6321928 8.742E-9 1.031E-4 -5.4351293,8.0722351,-2.6371058,-2.4516089,0.137287,-2.3805524 C01 [X(C15H14F1N1)] 0.6432858 0.1082492 0.1023091 @ 0.000417614 -0.000019867 0.000015694 -0.000038924 -0.000133652 -0.000109332 -0.000054952 0.000312899 0.000320610 -0.000049659 -0.000023701 -0.000091125 0.000071852 -0.000007200 -0.000078670 0.000044036 0.000022101 -0.000034596 0.000010004 -0.000048165 0.000054166 0.000170653 -0.000073025 -0.000004804 -0.000125579 0.000027840 -0.000004396 -0.000047001 -0.000016896 0.000022661 -0.000116959 0.000004818 -0.000008156 -0.000005492 0.000021873 -0.000016398 0.000055078 0.000033999 -0.000056943 -0.000624217 0.000000468 -0.000010286 0.000025435 -0.000100970 0.000009951 0.000163317 0.000078462 -0.000001410 0.000082782 0.000045745 -0.000020688 0.000011425 -0.000085174 -0.000029593 -0.000013440 0.000052071 -0.000005950 0.000027750 0.000019140 0.000010067 -0.000020855 -0.000030356 -0.000003261 0.000001539 -0.000041102 -0.000001448 0.000005686 0.000036221 -0.000018820 -0.000014394 0.000018704 -0.000001479 0.000008243 0.000001429 -0.000002619 0.000030676 0.000011188 0.000041792 -0.000021261 -0.000028404 -0.000001761 0.000025210 -0.000029668 0.000016842 0.000008306 0.000029555 -0.000002351 -0.000015034 -0.000048589 0.000007041 -0.000011838 -0.000029744 0.000005261 213.1656031999999 AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000265041 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.1656031999999 0 1 AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31593.inp" -scrdir="/scratch/" chk=000265041-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 000265041 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 19 14 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 18.9984033 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 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 2 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 (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| 0.000614 0.000114 0.032377 0.009239 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.562767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.6147481808 198 464 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.1656031999999 AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662125 0.000000 5.086744 1.483707 0.000000 3.691019 2.605931 1.549060 0.000000 6.063654 2.510256 1.533773 2.388489 0.000000 4.189237 3.611688 2.443803 1.429079 2.356176 0.000000 5.646163 3.571557 2.437930 2.361788 1.423864 1.477941 0.000000 2.420761 3.349285 2.671061 1.406216 3.776113 2.461658 3.696388 0.000000 7.457531 3.163863 2.641229 3.770761 1.403323 3.691490 2.460125 5.135349 0.000000 3.708727 4.875761 3.785465 2.470027 3.739517 1.411618 2.624655 2.865732 5.021977 0.000000 6.779909 4.804171 3.774333 3.747457 2.461107 2.630093 1.412023 5.029326 2.860673 3.322108 0.000000 5.608710 1.474127 2.499237 3.332949 3.831909 4.621931 4.855851 3.536687 4.473148 5.752158 6.165212 0.000000 5.828201 1.476333 2.497021 3.104202 3.063630 3.807511 3.792715 3.775879 3.674438 4.898879 4.867877 2.459057 0.000000 1.413878 4.655251 3.899086 2.403154 4.720885 2.775381 4.234332 1.409798 6.122997 2.424204 5.373208 4.905862 4.840380 0.000000 8.346764 4.499541 3.897921 4.754831 2.427807 4.274448 2.817592 6.160001 1.418257 5.411410 2.462694 5.862627 4.765606 6.955576 0.000000 2.419885 5.310928 4.367715 2.835318 4.748960 2.438773 3.865906 2.484316 6.117659 1.414801 4.717331 5.874441 5.344994 1.406615 6.683394 0.000000 8.052381 5.168098 4.333002 4.742888 2.811942 3.863159 2.431908 6.113635 2.461995 4.714764 1.415246 6.577914 5.268905 6.638536 1.417841 6.092217 0.000000 5.364104 2.083856 1.110409 2.175887 2.171319 3.135363 3.130232 3.018797 3.008354 4.402073 4.391690 2.585433 3.407332 4.291944 4.297168 4.879838 4.848548 0.000000 2.633704 3.333566 2.996660 2.202142 4.362345 3.471494 4.563337 1.092865 5.622771 3.957606 5.946233 3.049023 3.907200 2.170487 6.789940 3.458532 6.922328 3.124430 0.000000 7.968533 3.039749 2.910598 4.306399 2.170625 4.524589 3.451371 5.569106 1.095149 5.908819 3.955665 4.163523 3.712360 6.708917 2.194719 6.889746 3.460016 3.072968 5.865225 0.000000 4.592002 5.741396 4.630446 3.467776 4.271823 2.187976 2.943047 3.960789 5.400293 1.095118 3.155045 6.733154 5.669866 3.418985 5.510093 2.175870 4.562907 5.257369 5.052474 6.387012 0.000000 6.834923 5.697416 4.626963 4.285800 3.460960 2.953796 2.189633 5.412542 3.956525 3.160584 1.095878 7.021377 5.653523 5.476454 3.454520 4.566170 2.182753 5.253325 6.420048 5.051503 2.640401 0.000000 5.852370 2.120568 2.663225 3.590114 4.006880 4.903138 5.097455 3.781053 4.578973 6.057466 6.403474 1.105036 3.410053 5.178749 5.993984 6.177853 6.769569 2.265416 3.219266 4.189588 7.043492 7.285838 0.000000 4.793497 2.185920 2.964094 3.272530 4.410466 4.636990 5.188574 3.038299 5.275941 5.557422 6.557943 1.117446 2.783740 4.301249 6.622840 5.421558 7.166184 3.135173 2.348213 5.120102 6.598430 7.295642 1.800565 0.000000 6.537604 2.113529 3.419240 4.353527 4.566738 5.573831 5.679557 4.568285 4.970500 6.720897 6.911263 1.105942 2.717840 5.899589 6.335605 6.864073 7.179950 3.537548 4.041003 4.480168 7.672239 7.809404 1.788460 1.789226 0.000000 6.689892 2.112719 3.422646 4.167965 3.961750 4.910836 4.809366 4.730034 4.299098 5.990138 5.796222 2.684544 1.105202 5.814592 5.370451 6.390323 6.027945 4.189126 4.694003 4.105328 6.744802 6.613667 3.691711 3.083585 2.470991 0.000000 5.030403 2.177510 2.916495 2.958456 3.651408 3.681586 4.054377 3.287027 4.519892 4.518906 5.182230 2.805297 1.116313 4.168704 5.545505 4.730761 5.825174 3.854130 3.430597 4.703468 5.340272 5.804232 3.809566 2.669594 3.178770 1.797565 0.000000 6.271583 2.120315 2.683193 3.269928 2.651406 3.555163 3.228252 4.214268 3.112987 4.653700 4.078442 3.406077 1.103104 5.134672 3.973187 5.354025 4.385362 3.703545 4.586969 3.351224 5.251495 4.861906 4.228200 3.810758 3.694303 1.787906 1.798879 0.000000 9.418349 5.246994 4.811122 5.793691 3.423468 5.368648 3.913260 7.193050 2.182350 6.501032 3.449786 6.555823 5.503879 8.034158 1.095741 7.779002 2.178447 5.120303 7.766333 2.531157 6.560519 4.351576 6.650342 7.406824 6.901488 5.951443 6.376172 4.710416 0.000000 2.632349 6.381426 5.461188 3.928264 5.788778 3.444166 4.803130 3.459295 7.135336 2.198137 5.482996 6.903454 6.336930 2.167429 7.605560 1.093675 6.890247 5.954152 4.334768 7.944731 2.534322 5.147080 7.212671 6.376293 7.878726 7.358139 5.645636 6.323391 8.696920 0.000000 8.955910 6.239705 5.428109 5.776995 3.907791 4.788354 3.427505 7.123621 3.449957 5.462180 2.177643 7.659981 6.261867 7.547249 2.177817 6.870879 1.095922 5.925147 7.970309 4.361119 5.121349 2.510008 7.853837 8.251136 8.231633 6.974880 6.802937 5.317505 2.499163 7.574234 0.000000 C15H14FN 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 0 213.1656031999999 AuxInfo=1/0/N:12,13,17,15,11,9,16,10,8,14,7,6,5,4,3,1,2/E:(1,2)/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/rA:31FNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s4;s5;s6;s7;s2;s2;s1s8;s9;s10s14;s11s15;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7098238 0.3766978 0.2634622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7895 LenP2D= 26595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.48D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -733.412268282257 -733.492869459003 -0.080601176746 -733.608701752366 -0.115832293363 -733.618913264459 -0.010211512092 -733.630897993540 -0.011984729081 -733.631998825547 -0.001100832007 -733.632079979905 -0.000081154358 -733.632090042343 -0.000010062438 -733.632174699126 -0.000084656783 -733.632174405919 0.000000293207 -733.632174995790 -0.000000589871 -733.632175090494 -0.000000094704 -733.632175104994 -0.000000014500 -733.632175105996 -0.000000001002 -733.632175106032 -0.000000000037 -733.632175106066 -0.000000000033 -733.632175106 16 7.299095910848e+02 -3.994695700858e+03 1.388539186487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023946. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 5.92D+02 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 8.93D+01 2.95D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 7.41D-01 8.48D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 3.33D-04 1.88D-03. 66 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 3.19D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 5.09D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 2.38D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.023 -0.766 180.340 -1.306 -15.086 89.851 464.318 2.809 354.255 -3.078 -51.191 149.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2007.800S Mon Mar 5 16:51:14 2018 -24.27106 -13.99698 -9.99035 -9.94516 -9.92124 -9.92053 -9.92007 -9.91994 -9.91941 -9.91646 -9.91626 -9.91109 -9.91024 -9.90994 -9.90861 -9.90786 -9.90631 -1.09808 -0.84780 -0.80616 -0.77668 -0.72883 -0.70089 -0.68246 -0.65216 -0.63959 -0.63630 -0.58503 -0.55996 -0.53956 -0.52620 -0.51600 -0.47384 -0.46395 -0.44681 -0.43520 -0.42624 -0.41012 -0.40562 -0.39841 -0.39267 -0.38955 -0.38765 -0.36857 -0.36105 -0.35032 -0.34256 -0.34211 -0.32759 -0.32601 -0.32280 -0.31229 -0.31187 -0.30019 -0.29455 -0.25400 -0.23848 -0.22667 -0.19847 -0.16498 -0.06730 -0.05831 -0.03499 -0.00423 0.04597 0.06486 0.08086 0.09322 0.10295 0.10427 0.11009 0.12224 0.12607 0.12774 0.13113 0.13437 0.14136 0.14861 0.15491 0.16463 0.17531 0.17768 0.18158 0.19592 0.20351 0.20521 0.21398 0.22092 0.22480 0.22733 0.24012 0.25015 0.26111 0.27071 0.27373 0.27889 0.28269 0.29312 0.30517 0.30990 0.31871 0.32177 0.32843 0.34154 0.34535 0.35043 0.36012 0.36533 0.36924 0.37252 0.37440 0.38650 0.38947 0.39596 0.40041 0.40694 0.41422 0.41851 0.42251 0.42821 0.43704 0.45956 0.46247 0.47275 0.48181 0.48746 0.51720 0.52694 0.52804 0.54218 0.54655 0.56344 0.59291 0.59635 0.60357 0.62239 0.63392 0.64563 0.65168 0.68294 0.70175 0.72604 0.75252 0.78651 0.81771 0.82788 0.85744 0.87391 0.89981 0.90717 0.92061 0.92911 0.93264 0.95135 0.95891 0.98145 0.99471 1.00463 1.00973 1.02176 1.03750 1.05862 1.09428 1.10125 1.12079 1.13422 1.13986 1.16882 1.17468 1.19273 1.22390 1.23623 1.26377 1.27292 1.28973 1.35698 1.42735 1.46749 1.47623 1.50590 1.93505 22.27093 22.42754 22.50969 22.54160 22.56524 22.58526 22.59992 22.62252 22.66008 22.67119 22.71544 22.72104 22.72940 22.78912 22.81397 31.52051 52.99355 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 F N 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 -0.208549 -0.077075 -0.374426 0.288764 0.272781 0.184024 0.154632 -0.573109 -0.427237 -0.368161 -0.397548 -0.621116 -0.629504 0.332030 -0.236745 -0.389418 -0.233586 0.251865 0.268544 0.265455 0.245699 0.238741 0.221809 0.195096 0.232596 0.218289 0.206284 0.251619 0.227457 0.254593 0.226194 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 F N C C C C C C C C C C C C C C C -0.208549 -0.077075 -0.122560 0.288764 0.272781 0.184024 0.154632 -0.304565 -0.161782 -0.122462 -0.158807 0.028385 0.046687 0.332030 -0.009288 -0.134825 -0.007391 0.00000 6.48547383e-01 7.21546939e-02 1.00520757e-01 2.36023192e+02 -7.66146938e-01 1.80339826e+02 -1.30572264e+00 -1.50860670e+01 8.98512266e+01 -5.8798 0.0005 0.0009 0.0012 3.7980 7.3309 52.5583 76.1795 83.8020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.5291 76.1707 83.7984 111.9476 144.1542 173.4197 216.4655 230.8074 245.9923 267.2028 304.2831 336.5155 341.6891 354.8956 397.9162 420.3854 446.2999 466.8660 522.0731 530.7740 556.9924 574.6085 617.3579 666.9284 701.6465 715.1570 746.4062 767.6836 788.5266 825.3373 837.3173 864.9956 877.1655 893.3742 918.0306 946.2142 954.2534 988.4703 995.4203 1024.0823 1028.8902 1042.1391 1086.4506 1089.5011 1100.6409 1126.5346 1137.1975 1157.2628 1168.3513 1178.5147 1189.0728 1198.4784 1242.2201 1271.3277 1275.0611 1298.1689 1327.2016 1375.7144 1389.8070 1419.4235 1429.6153 1438.1052 1441.6369 1455.2912 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