Gaussian 09 GINC-KIMIK2122 CBGUSER 000005706 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 193.58809999999994 0 1 AuxInfo=1/0/N:9,12,6,14,13,11,10,8,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32ClNCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4;s6;s5;s7;s7;s10;s11s13;s3;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16683.inp" -scrdir="/scratch/" chk=000005706.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005706 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 8 3 4 6 5 15 16 8 17 18 7 10 9 19 20 11 12 21 22 23 24 25 13 26 14 27 28 29 30 14 31 32 1.7797 1.4624 1.4625 1.4624 1.5014 1.0946 1.0945 1.5209 1.0981 1.0948 1.3908 1.3911 1.5193 1.0949 1.0979 1.3949 1.4935 1.0902 1.0947 1.0943 1.0955 1.0961 1.3948 1.0866 1.3948 1.0868 1.095 1.095 1.096 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 15 2 2 2 8 8 17 3 3 7 2 2 2 9 9 19 5 5 11 1 1 1 4 4 21 6 6 6 23 23 24 5 5 13 7 7 14 7 7 7 28 28 29 10 10 14 11 11 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 6 6 5 15 16 15 16 16 8 17 18 17 18 18 7 10 10 9 19 20 19 20 20 11 12 12 4 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 14 31 31 13 32 32 110.457 110.4592 110.4571 111.9795 109.3412 112.1316 112.9353 103.4927 106.7686 109.9982 111.2472 111.3815 110.5107 106.0468 107.5089 120.6809 118.76 120.5591 111.1878 111.6077 111.5963 106.1346 109.148 106.9232 119.7219 121.2378 119.0403 110.2836 103.8795 107.7698 113.8856 111.6958 108.8889 112.6373 111.8693 109.4013 109.2149 106.2618 107.1606 119.7195 121.6659 118.6074 120.0013 120.9645 119.0342 110.9134 110.6906 111.495 109.9604 106.654 106.9766 119.9998 120.0197 119.9801 119.9984 120.0133 119.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 15 15 16 16 2 2 2 17 17 17 18 18 18 3 3 10 10 3 3 7 7 2 2 2 19 19 19 20 20 20 5 5 12 12 5 5 5 11 11 11 5 5 26 26 7 7 27 27 10 10 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 8 17 18 8 17 18 9 19 20 9 19 20 7 10 7 10 7 10 1 21 22 1 21 22 1 21 22 11 12 11 12 13 26 13 26 23 24 25 23 24 25 23 24 25 14 27 14 27 28 29 30 28 29 30 14 31 14 31 13 32 13 32 11 32 11 32 -177.4964 56.5564 -61.6621 60.0027 -65.9445 175.837 61.0819 -61.7083 178.3652 -176.416 60.7938 -59.1327 -179.9958 -61.6948 57.8774 57.5034 175.8043 -64.6234 -134.9664 44.9966 -11.0077 168.9553 104.0603 -75.9767 -179.3272 -63.0087 60.8565 -56.1044 60.214 -175.9208 60.117 176.4355 -59.6994 179.9744 -0.0361 0.0121 -179.9984 -179.9681 1.0209 -0.005 -179.0161 -75.9931 47.4849 166.0677 162.4544 -74.0675 44.5153 47.5428 171.0209 -70.3963 -0.0077 -179.9728 -179.9975 0.0374 -57.3268 65.0148 -176.0267 122.6628 -114.9956 3.9629 -0.0064 -179.7794 179.0348 -0.7382 -0.0036 179.9611 179.9621 -0.0731 0.0107 -179.954 179.7838 -0.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7149 LenP2D= 23664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.52D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00294 0.00515 0.00639 0.00812 0.00848 0.00952 0.01632 0.01678 0.02022 0.02154 0.02156 0.02157 0.02162 0.02168 0.02187 0.02207 0.04391 0.04634 0.04823 0.05239 0.05556 0.05572 0.05724 0.05728 0.05832 0.06609 0.07083 0.07217 0.09029 0.09476 0.10253 0.12765 0.13043 0.13495 0.15160 0.15612 0.15916 0.15989 0.16000 0.16001 0.16001 0.16003 0.16013 0.16041 0.16074 0.16351 0.19397 0.20869 0.21510 0.22000 0.22152 0.22396 0.22835 0.24078 0.24602 0.24968 0.25587 0.26824 0.30423 0.31394 0.32804 0.33353 0.33641 0.33917 0.34072 0.34134 0.34182 0.34204 0.34227 0.34260 0.34294 0.34328 0.34349 0.34464 0.34645 0.34796 0.35166 0.35215 0.35270 0.35319 0.36490 0.38417 0.40293 0.42400 0.43176 0.46343 0.46579 0.47011 0.48363 RFO step: Lambda=-1.84741791D-07. 1 2 3 0.00235589 0.00000359 0.00000000 0.00000280 0.00000053 0.00000053 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 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 3.59226 2.79805 2.79733 2.80935 2.89251 2.11282 2.09645 2.89979 2.10187 2.08600 2.69892 2.67563 2.90933 2.08835 2.11367 2.67933 2.87449 2.07927 2.07690 2.08897 2.08674 2.08927 2.66839 2.07016 2.67039 2.07313 2.09155 2.09304 2.08481 2.66903 2.07106 2.07093 1.98324 1.98278 2.01091 1.99447 1.93568 1.88032 1.91051 1.89320 1.84274 1.89495 1.96457 1.92182 1.91605 1.90309 1.86261 2.09880 2.09849 2.08522 1.97251 1.86918 1.93964 1.89774 1.91683 1.86367 2.07179 2.12296 2.08841 1.91905 1.84078 1.85006 1.96437 1.95258 1.93014 1.95616 1.92511 1.92452 1.88587 1.87653 1.89376 2.11504 2.05618 2.11195 2.12107 2.07509 2.08702 1.95470 1.95243 1.93354 1.86400 1.87754 1.87759 2.08767 2.09560 2.09991 2.08555 2.09516 2.10247 -2.66258 1.45111 -0.55759 1.27622 -0.89328 -2.90198 1.62934 -0.49561 -2.57151 -2.32271 1.83553 -0.24037 -2.73330 -0.64384 1.38558 1.21853 -2.97519 -0.94577 -2.81135 0.36986 -0.62848 2.55274 1.37402 -1.72795 -3.08807 -1.04154 1.14434 -0.93373 1.11281 -2.98450 1.10107 -3.13558 -0.94970 -3.10865 0.02597 -0.00638 3.12824 3.10807 -0.03048 0.00579 -3.13276 -1.06233 1.03973 3.13104 -3.13529 -1.03324 1.05807 1.11444 -3.06669 -0.97538 0.00207 -3.14148 -3.13269 0.00695 -0.99677 1.09530 -3.09306 2.13778 -2.05333 0.04149 -0.00071 -3.14071 3.13774 -0.00226 0.00298 -3.14088 -3.13664 0.00268 -0.00367 3.14020 3.13633 -0.00298 0.00016 0.00006 -0.00004 0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00032 -0.00007 0.00010 0.00009 -0.00017 -0.00008 -0.00003 -0.00009 0.00001 -0.00014 0.00002 -0.00004 -0.00003 -0.00014 0.00003 -0.00001 -0.00008 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00006 -0.00002 -0.00004 -0.00007 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00029 -0.00031 -0.00009 -0.00003 -0.00026 0.00014 0.00004 0.00009 0.00003 -0.00003 0.00008 0.00009 0.00019 -0.00038 0.00003 -0.00003 0.00003 0.00001 -0.00010 0.00015 -0.00014 -0.00003 0.00003 0.00010 0.00009 -0.00007 -0.00002 -0.00015 -0.00027 0.00004 0.00038 -0.00016 0.00013 0.00002 -0.00003 0.00015 0.00009 -0.00014 -0.00010 -0.00007 0.00010 -0.00003 -0.00009 0.00014 -0.00005 0.00008 -0.00010 0.00006 0.00020 -0.00010 -0.00014 0.00004 0.00005 -0.00009 0.00002 0.00004 -0.00006 0.00036 0.00054 0.00055 0.00051 0.00069 0.00070 -0.00066 -0.00094 -0.00109 -0.00091 -0.00119 -0.00134 0.00023 0.00023 0.00037 0.00020 0.00021 0.00034 -0.00025 -0.00057 -0.00059 -0.00090 -0.00048 -0.00079 -0.00033 -0.00053 -0.00019 -0.00013 -0.00032 0.00002 -0.00020 -0.00040 -0.00005 -0.00028 -0.00012 0.00003 0.00019 0.00023 0.00018 -0.00009 -0.00014 -0.00063 -0.00053 -0.00058 -0.00074 -0.00064 -0.00069 -0.00087 -0.00076 -0.00081 0.00003 0.00004 -0.00012 -0.00012 0.00111 0.00135 0.00114 0.00127 0.00151 0.00130 0.00007 0.00013 0.00012 0.00018 -0.00005 -0.00010 -0.00006 -0.00011 0.00000 0.00005 -0.00007 -0.00001 0.00039 0.00004 -0.00004 0.00021 -0.00016 0.00007 0.00006 0.00002 0.00010 0.00000 0.00002 -0.00002 0.00011 -0.00004 0.00003 -0.00002 0.00009 0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00002 0.00001 -0.00043 0.00002 -0.00008 -0.00015 0.00014 0.00003 0.00004 -0.00015 0.00010 0.00005 0.00003 -0.00013 -0.00013 0.00007 0.00010 -0.00006 -0.00002 0.00009 0.00012 -0.00014 0.00006 -0.00001 -0.00007 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00014 -0.00030 0.00012 0.00016 0.00014 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00001 -0.00008 0.00016 -0.00008 -0.00005 -0.00002 0.00008 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00008 0.00022 0.00017 -0.00005 0.00076 0.00071 0.00049 -0.00196 -0.00186 -0.00192 -0.00247 -0.00237 -0.00243 -0.00026 -0.00029 -0.00031 0.00046 0.00042 0.00041 -0.00119 -0.00139 -0.00108 -0.00128 -0.00102 -0.00122 0.00062 0.00051 0.00091 0.00062 0.00051 0.00091 0.00071 0.00060 0.00100 -0.00025 -0.00017 -0.00005 0.00003 0.00036 0.00064 0.00017 0.00045 -0.00021 -0.00020 -0.00016 -0.00010 -0.00009 -0.00005 -0.00009 -0.00008 -0.00004 -0.00008 -0.00013 -0.00016 -0.00021 0.00205 0.00205 0.00204 0.00213 0.00213 0.00213 -0.00015 -0.00016 -0.00044 -0.00045 0.00010 0.00012 0.00015 0.00017 0.00002 -0.00001 0.00003 0.00000 0.00088 0.00035 -0.00011 0.00031 -0.00007 -0.00010 -0.00002 -0.00001 0.00002 0.00001 -0.00012 0.00001 0.00007 -0.00007 -0.00011 0.00001 0.00007 -0.00006 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00002 -0.00003 -0.00008 0.00001 0.00005 0.00005 0.00001 0.00000 -0.00014 -0.00029 -0.00016 -0.00018 -0.00011 0.00018 0.00007 -0.00006 0.00013 0.00002 0.00012 -0.00004 0.00007 -0.00031 0.00013 -0.00009 0.00000 0.00010 0.00003 0.00001 -0.00008 -0.00004 -0.00003 0.00013 0.00009 -0.00010 0.00001 -0.00017 -0.00041 -0.00026 0.00050 -0.00001 0.00026 0.00002 0.00001 0.00016 0.00008 -0.00018 -0.00009 -0.00015 0.00026 -0.00011 -0.00015 0.00012 0.00003 0.00006 -0.00013 0.00006 0.00023 -0.00008 -0.00013 0.00007 0.00004 -0.00011 0.00005 0.00009 -0.00014 0.00057 0.00071 0.00050 0.00127 0.00140 0.00120 -0.00262 -0.00279 -0.00301 -0.00338 -0.00356 -0.00378 -0.00003 -0.00006 0.00006 0.00067 0.00064 0.00075 -0.00144 -0.00196 -0.00167 -0.00218 -0.00150 -0.00202 0.00029 -0.00002 0.00072 0.00049 0.00018 0.00092 0.00051 0.00020 0.00094 -0.00053 -0.00029 -0.00002 0.00022 0.00059 0.00082 0.00008 0.00031 -0.00085 -0.00073 -0.00073 -0.00084 -0.00073 -0.00073 -0.00096 -0.00084 -0.00085 -0.00005 -0.00009 -0.00028 -0.00032 0.00316 0.00341 0.00319 0.00340 0.00365 0.00343 -0.00008 -0.00003 -0.00032 -0.00026 0.00005 0.00002 0.00009 0.00007 0.00001 0.00004 -0.00004 -0.00001 3.59314 2.79840 2.79722 2.80966 2.89244 2.11271 2.09643 2.89978 2.10189 2.08601 2.69880 2.67564 2.90940 2.08828 2.11357 2.67934 2.87457 2.07921 2.07689 2.08898 2.08673 2.08932 2.66839 2.07013 2.67040 2.07310 2.09147 2.09304 2.08486 2.66908 2.07107 2.07093 1.98311 1.98249 2.01075 1.99429 1.93557 1.88050 1.91059 1.89313 1.84287 1.89498 1.96469 1.92177 1.91612 1.90277 1.86274 2.09871 2.09850 2.08532 1.97253 1.86919 1.93955 1.89770 1.91679 1.86380 2.07188 2.12286 2.08842 1.91888 1.84037 1.84980 1.96487 1.95257 1.93040 1.95618 1.92512 1.92467 1.88595 1.87635 1.89367 2.11489 2.05645 2.11184 2.12093 2.07521 2.08705 1.95476 1.95229 1.93360 1.86424 1.87746 1.87746 2.08774 2.09565 2.09980 2.08560 2.09526 2.10233 -2.66200 1.45181 -0.55709 1.27749 -0.89188 -2.90078 1.62672 -0.49840 -2.57452 -2.32609 1.83197 -0.24415 -2.73333 -0.64390 1.38564 1.21920 -2.97456 -0.94502 -2.81279 0.36791 -0.63015 2.55055 1.37252 -1.72997 -3.08779 -1.04156 1.14506 -0.93324 1.11299 -2.98358 1.10158 -3.13537 -0.94876 -3.10918 0.02568 -0.00640 3.12846 3.10866 -0.02966 0.00587 -3.13244 -1.06317 1.03900 3.13030 -3.13614 -1.03396 1.05734 1.11348 -3.06753 -0.97623 0.00202 -3.14157 -3.13297 0.00662 -0.99361 1.09871 -3.08987 2.14118 -2.04969 0.04492 -0.00079 -3.14074 3.13742 -0.00253 0.00303 -3.14086 -3.13655 0.00275 -0.00365 3.14024 3.13629 -0.00300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000020 0.009332 0.002356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.768968e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 8 3 4 6 5 15 16 8 17 18 7 10 9 19 20 11 12 21 22 23 24 25 13 26 14 27 28 29 30 14 31 32 1.9009 1.4807 1.4803 1.4866 1.5307 1.1181 1.1094 1.5345 1.1123 1.1039 1.4282 1.4159 1.5396 1.1051 1.1185 1.4178 1.5211 1.1003 1.0991 1.1054 1.1043 1.1056 1.4121 1.0955 1.4131 1.0971 1.1068 1.1076 1.1032 1.4124 1.096 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 15 2 2 2 8 8 17 3 3 7 2 2 2 9 9 19 5 5 11 1 1 1 4 4 21 6 6 6 23 23 24 5 5 13 7 7 14 7 7 7 28 28 29 10 10 14 11 11 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 6 6 5 15 16 15 16 16 8 17 18 17 18 18 7 10 10 9 19 20 19 20 20 11 12 12 4 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 14 31 31 13 32 32 113.6315 113.6048 115.2168 114.2747 110.9065 107.7345 109.4643 108.4721 105.5811 108.5728 112.5616 110.112 109.7817 109.0388 106.7195 120.2524 120.2349 119.4742 113.0164 107.0961 111.133 108.7326 109.826 106.7805 118.7048 121.6368 119.6571 109.9534 105.4691 106.0005 112.5502 111.8745 110.5889 112.0797 110.3005 110.2668 108.0525 107.5173 108.5044 121.1832 117.8107 121.0059 121.5286 118.8939 119.5774 111.9963 111.8659 110.7834 106.7996 107.5751 107.5779 119.6147 120.0692 120.316 119.4932 120.0439 120.4627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 15 15 16 16 2 2 2 17 17 17 18 18 18 3 3 10 10 3 3 7 7 2 2 2 19 19 19 20 20 20 5 5 12 12 5 5 5 11 11 11 5 5 26 26 7 7 27 27 10 10 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 8 17 18 8 17 18 9 19 20 9 19 20 7 10 7 10 7 10 1 21 22 1 21 22 1 21 22 11 12 11 12 13 26 13 26 23 24 25 23 24 25 23 24 25 14 27 14 27 28 29 30 28 29 30 14 31 14 31 13 32 13 32 11 32 11 -152.5544 83.1422 -31.9477 73.1222 -51.1811 -166.2711 93.3543 -28.3963 -147.3367 -133.0814 105.168 -13.7725 -156.6065 -36.8894 79.3878 69.8169 -170.466 -54.1887 -161.0786 21.1916 -36.0091 146.261 78.7257 -99.0041 -176.9335 -59.6756 65.5659 -53.4987 63.7592 -170.9992 63.0869 -179.6552 -54.4137 -178.1124 1.4879 -0.3653 179.235 178.0792 -1.7462 0.3317 -179.4937 -60.8667 59.572 179.3951 -179.639 -59.2002 60.6229 63.8528 -175.7084 -55.8853 0.1185 -179.9936 -179.4899 0.398 -57.1108 62.7561 -177.2194 122.4857 -117.6474 2.3772 -0.0407 -179.9494 179.7791 -0.1297 0.1709 -179.9591 -179.7162 0.1537 -0.2101 179.9205 179.6984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.58809999999994 AuxInfo=1/0/N:9,12,6,14,13,11,10,8,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32ClNCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4;s6;s5;s7;s7;s10;s11s13;s3;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.027799 0.000000 4.500547 1.462391 0.000000 2.712440 1.462533 2.402629 0.000000 5.935231 2.456883 1.501386 3.749237 0.000000 5.113162 1.462413 2.402562 2.402648 2.887387 0.000000 6.975038 3.629167 2.513831 4.827124 1.390777 3.750720 0.000000 1.779706 2.444117 2.871437 1.520935 4.228639 3.748078 5.364492 0.000000 5.311458 2.460255 3.758946 2.857018 4.286553 1.519268 5.221021 4.231886 0.000000 6.436544 2.893941 2.489772 4.279459 1.391063 3.296664 2.415903 4.659460 4.387183 0.000000 8.273939 4.765417 3.791667 6.075658 2.409081 4.730920 1.394900 6.605151 6.089860 2.789642 0.000000 6.975451 4.147573 2.931430 5.031768 2.513812 4.227706 1.493519 5.592488 5.734010 3.791628 2.489765 0.000000 7.825282 4.232312 3.775710 5.650244 2.409224 4.379567 2.789691 6.046496 5.391957 1.394813 2.415915 4.283074 0.000000 8.645807 5.008010 4.283117 6.420732 2.781869 4.993817 2.415980 6.893418 6.163914 2.415932 1.394814 3.775701 1.394868 0.000000 4.565050 2.096916 1.094605 2.615673 2.175586 2.692157 2.652666 3.209847 4.085397 3.414974 4.041023 2.470489 4.577641 4.825861 0.000000 4.162990 2.131290 1.094465 2.697981 2.053974 3.371727 3.043837 2.536409 4.584509 2.806505 4.245431 3.443771 4.078615 4.659263 1.757066 0.000000 2.879809 2.123394 2.686996 1.098089 4.094883 2.679698 4.925841 2.165503 3.242065 4.896927 6.252685 4.806825 6.229841 6.809526 2.426850 3.090734 0.000000 2.845987 2.122490 3.367338 1.094759 4.571529 2.667103 5.701024 2.105293 2.485963 4.892216 6.874901 5.988060 6.220536 7.096560 3.637486 3.698479 1.768512 0.000000 6.065961 2.125280 2.690716 3.368305 2.555897 1.094923 3.293974 4.561704 2.105132 2.732926 4.015187 4.041665 3.569233 4.131173 3.117704 3.681401 3.705795 3.661102 0.000000 5.307268 2.127457 2.661834 2.715556 3.245142 1.097937 3.774078 4.129326 2.146607 3.992027 4.839719 3.867193 5.011416 5.372002 2.486975 3.695312 2.527772 3.091709 1.761872 0.000000 2.299308 2.775450 2.609393 2.201056 3.940745 4.148148 4.934859 1.090224 4.935682 4.541359 6.195588 5.046933 5.886938 6.598246 2.841581 1.968375 2.557714 3.053582 4.850224 4.410362 0.000000 2.356852 2.728776 3.284170 2.177718 4.401316 4.066623 5.672739 1.094652 4.394092 4.503039 6.782896 6.150035 5.839906 6.853468 3.902656 2.849027 3.084940 2.454909 4.740200 4.683962 1.777513 0.000000 4.849949 2.882484 4.198406 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2.927834 2.756844 3.844783 1.118508 4.813326 4.166663 2.188461 4.325079 5.930489 5.110833 5.551505 6.253534 2.725764 3.794081 3.114151 2.566253 1.784949 0.000000 2.437209 2.730683 3.084362 2.204623 3.927577 4.140798 5.090978 1.100303 4.628006 4.066441 6.098851 5.635993 5.286783 6.194251 3.968306 2.490460 2.574867 3.099769 4.746561 4.729630 0.000000 2.444025 2.767613 3.833828 2.195291 4.616966 3.718997 5.988565 1.099050 3.583749 4.377298 6.910774 6.735110 5.589187 6.756303 4.704488 3.721118 3.103005 2.489815 4.496405 4.398253 1.808063 0.000000 4.708864 2.826637 4.270643 2.889463 5.032452 2.207183 6.350578 3.569216 1.105435 4.843644 7.274101 7.046536 6.019147 7.145243 4.667840 4.885506 3.826509 2.207884 3.102377 2.579942 4.459317 3.178554 0.000000 5.545530 2.789111 4.001142 3.550351 4.203395 2.183860 5.515800 3.963206 1.104255 3.599508 6.160955 6.529213 4.549661 5.768903 4.619019 4.746278 4.579148 3.390058 2.499049 3.106836 4.525034 3.394783 1.788271 0.000000 6.378072 3.472027 4.628021 4.128018 5.023337 2.184436 6.158292 5.016586 1.105596 4.769549 6.900496 6.916837 5.712298 6.718589 4.848014 5.526686 4.954845 3.640677 2.508527 2.501471 5.724848 4.661871 1.783270 1.793507 0.000000 5.608365 2.485100 2.721014 3.669234 2.156876 2.978961 3.436505 3.715430 3.346282 1.095481 3.901107 4.729825 2.188069 3.441969 3.692330 3.251916 4.456372 4.286424 2.750493 4.049684 3.547059 3.485424 4.017261 2.730828 4.155642 0.000000 9.317042 5.937823 4.734954 7.179129 3.440278 6.278487 2.171853 7.631643 7.416379 3.902933 1.097052 2.724667 3.433620 2.175040 4.818163 5.064927 7.255465 8.026923 5.454032 6.774925 7.038385 7.950591 8.289628 7.212757 7.851086 4.998127 0.000000 6.982215 4.399332 2.928505 5.090485 2.895633 5.178940 2.190880 5.715374 6.633038 4.229369 3.299155 1.106800 4.897666 4.525105 2.619482 2.758335 4.682847 6.023488 4.889798 5.320859 5.144068 6.458769 7.153634 6.807967 7.290623 4.970855 3.523997 0.000000 7.626668 4.306606 3.022982 5.241433 2.930533 4.561660 2.189859 6.224756 6.061411 4.258439 3.270204 1.107587 4.904129 4.506868 2.299065 3.450722 4.940442 5.954837 4.065773 4.521772 5.921470 6.854263 6.724634 6.378500 6.480656 5.014715 3.473918 1.777743 0.000000 8.608769 5.509728 4.086430 6.481668 3.483199 5.961237 2.172984 7.177188 7.384127 4.628984 2.622252 1.103235 4.857006 4.034197 3.721268 4.250856 6.212817 7.337332 5.362269 6.123843 6.633579 7.781459 8.097908 7.494740 7.864548 5.590198 2.337758 1.783127 1.783795 0.000000 7.964730 4.917804 4.733111 6.175326 3.453087 5.146418 3.945893 6.114527 5.400993 2.178486 3.437702 5.466656 1.095958 2.181434 5.539449 5.217190 6.880297 6.800471 4.503540 6.167566 5.742043 5.804556 6.237381 4.607938 5.905292 2.525507 4.343663 5.972911 5.981572 5.931857 0.000000 9.554006 6.227961 5.469178 7.566731 3.939021 6.466388 3.458433 7.729602 7.155462 3.438720 2.179108 4.720118 2.182943 1.095889 5.952064 5.895977 7.985461 8.329346 5.603938 7.266967 7.181464 7.708012 8.083885 6.608937 7.561612 4.356523 2.503290 5.422578 5.393594 4.703299 2.521189 0.000000 0.9147032 0.2657538 0.2494720 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= 180 180 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7111 LenP2D= 23346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -981.770163003487 -981.864752991731 -0.094589988243 -982.035856433565 -0.171103441834 -982.036486472453 -0.000630038888 -982.043618476442 -0.007132003989 -982.043839820796 -0.000221344354 -982.043866218213 -0.000026397417 -982.043869334332 -0.000003116119 -982.043876931543 -0.000007597211 -982.043877183146 -0.000000251603 -982.043877088558 0.000000094587 -982.043877259909 -0.000000171351 -982.043877263972 -0.000000004062 -982.043877264137 -0.000000000165 -982.043877264135 0.000000000001 -982.043877264131 0.000000000004 -982.043877264 16 9.790311356852e+02 -4.271800525243e+03 1.327552573713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.98411150e-01 1.16683523e-01 4.07709777e-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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043713723 -0.009898079 0.004952428 0.001182966 0.003848599 -0.009388352 -0.007450846 -0.003610490 -0.007994409 0.004299466 -0.001284718 -0.014269692 0.015516727 0.002402779 0.004730758 0.000697247 0.017312224 -0.003470979 -0.009590162 -0.009390162 0.011461493 -0.023069271 0.000199531 -0.007270899 0.002921233 0.010345165 0.007953358 -0.003607071 0.007099417 -0.014031066 -0.010809227 0.001797182 -0.001654915 -0.003314851 -0.006657172 0.006533676 -0.002331777 0.007078199 -0.009135385 -0.012985902 0.003623867 -0.001721290 -0.001761412 -0.007910392 0.011304159 0.009768752 -0.003442677 -0.004980558 0.003807340 -0.008043988 0.011669537 -0.000098295 0.005871915 0.001436410 -0.006722821 -0.005368099 -0.004589168 -0.000167856 -0.007009985 0.013320404 -0.006572536 -0.002428545 0.000227203 -0.002417984 0.003890182 -0.002120097 0.006599523 -0.000066815 0.000921041 0.000466286 -0.000109398 -0.005919505 -0.002428849 0.005088625 0.003734600 0.007779493 0.001081486 0.000663488 -0.003094652 -0.003688300 0.004681188 0.006181868 -0.005154024 0.001809731 0.006687276 -0.000819010 0.005737798 -0.004939801 -0.000842522 0.001729187 -0.001579683 0.004238513 -0.005145769 -0.006678904 0.001846692 -0.001174377 0.043713723 0.008185724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.065841705812 -982.066023382903 -0.000181677091 -982.066022632405 0.000000750498 -982.066024092447 -0.000001460042 -982.066141321087 -0.000117228640 -982.066141487986 -0.000000166899 -982.066141421221 0.000000066765 -982.066141513292 -0.000000092071 -982.066141515650 -0.000000002358 -982.066141515709 -0.000000000059 -982.066141515716 -0.000000000007 -982.066141516 11 9.779372117988e+02 -4.222333093761e+03 1.303540763106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.677641 -14.000543 -9.948697 -9.933576 -9.932448 -9.925433 -9.914241 -9.910417 -9.901621 -9.900586 -9.900506 -9.896055 -9.895766 -9.888864 -9.156286 -6.981735 -6.968623 -6.968409 -0.850077 -0.776649 -0.758287 -0.703382 -0.691017 -0.685152 -0.650693 -0.620429 -0.599794 -0.564369 -0.542198 -0.521535 -0.509734 -0.456307 -0.442355 -0.433432 -0.416274 -0.405918 -0.399694 -0.391511 -0.379104 -0.371399 -0.362381 -0.360003 -0.355915 -0.342183 -0.341707 -0.330097 -0.325228 -0.317256 -0.306787 -0.301922 -0.294545 -0.290335 -0.246451 -0.244494 -0.218328 -0.212211 -0.173702 -0.034917 -0.031903 -0.018534 0.072313 0.078215 0.079493 0.089173 0.097994 0.105846 0.112310 0.118135 0.125941 0.128411 0.139308 0.140570 0.144510 0.148156 0.153034 0.154503 0.163091 0.170077 0.172566 0.179663 0.182168 0.192952 0.204895 0.209404 0.216478 0.231173 0.237257 0.247184 0.253666 0.261714 0.263893 0.279583 0.286421 0.295907 0.300248 0.306957 0.310636 0.324734 0.344565 0.349775 0.359951 0.366926 0.373656 0.377452 0.378950 0.387125 0.389761 0.408113 0.410776 0.418106 0.431015 0.432809 0.442580 0.446017 0.455908 0.475699 0.479841 0.492553 0.524529 0.534968 0.545667 0.580269 0.600090 0.618821 0.626997 0.652986 0.661481 0.699992 0.716614 0.722420 0.748198 0.752969 0.784480 0.827800 0.855894 0.868358 0.899404 0.908174 0.919523 0.926052 0.945442 0.962713 0.983422 1.000787 1.017943 1.023663 1.055439 1.067441 1.078191 1.091853 1.102660 1.108261 1.118453 1.145393 1.157328 1.167693 1.171577 1.209820 1.241972 1.258727 1.317190 1.333998 1.393321 1.429656 1.497489 1.526382 5.914520 5.915966 5.934142 8.670628 22.320241 22.486222 22.528423 22.538260 22.587751 22.607488 22.627203 22.637622 22.652325 22.681054 22.714798 22.799318 31.536856 217.544366 137.017171 22.049422 15.957761 15.958002 15.957292 15.959188 15.955683 15.954634 15.955850 15.954913 15.955978 15.954181 15.955896 15.957001 21.398362 20.480179 20.497230 20.497520 1.715633 1.500040 2.359255 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22405 0.97385 1.01255 1.07832 0.93043 1.78589 1.79928 1.80235 0.22915 0.22816 0.22796 0.70306 0.87300 0.91133 0.65346 0.91667 0.99491 1.15932 0.83100 0.82027 0.75236 0.90673 0.93879 1.18033 0.07223 0.07573 0.39691 1.17431 0.81412 0.72777 0.69117 0.85198 0.85967 0.93180 0.07429 0.14126 0.21937 1.17433 0.81423 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0.51214 0.27687 0.50948 0.26538 0.50904 0.27611 0.51224 0.22384 0.51707 0.25435 0.50921 0.26242 0.50828 0.26267 0.51167 0.25826 0.51640 0.25809 0.51622 0.25795 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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.088241 -0.133677 -0.485740 -0.312443 0.283932 -0.347989 0.271148 -0.579661 -0.675916 -0.364926 -0.406210 -0.827131 -0.249712 -0.237693 0.211393 0.230749 0.228486 0.226318 0.239179 0.197701 0.265274 0.272869 0.210982 0.225138 0.214850 0.263925 0.228578 0.228368 0.229052 0.230062 0.225512 0.225825 0.00000 -7.95818812e-01 2.85931248e-01 7.26566940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0228 0.7268 1.8467 2.8338 -105.0194 -91.0178 -91.8149 7.3385 5.5727 -4.7089 -9.0687 4.9329 4.1358 7.3385 5.5727 -4.7089 -232.1867 25.9956 19.0087 -43.5420 32.9177 30.5638 -45.7664 15.4034 9.5436 4.0037 -4707.2733 -1060.0157 -758.8100 161.1783 360.8322 21.5482 -4.0021 211.5416 -18.8704 -939.5965 -894.3177 -293.9477 -71.1561 75.6682 7.2811 0 -982.0661415 7.186E-9 4.139E-5 -6.7423567,3.6675009,3.0748558,5.455976,4.1431583,-3.5009265 C01 [X(C12H18Cl1N1)] -0.7958188 0.2859312 0.7265669 @ 0.000145971 -0.000073797 -0.000021739 0.000046955 0.000063111 -0.000111034 -0.000052924 -0.000068496 0.000041745 -0.000017437 -0.000043599 0.000053948 -0.000026382 -0.000045517 -0.000009329 -0.000028267 0.000012666 0.000110630 0.000038271 0.000039499 -0.000042114 -0.000240786 0.000067417 0.000035634 -0.000005601 0.000001324 -0.000026915 0.000044978 0.000013321 0.000026573 -0.000021208 -0.000003891 0.000032262 0.000041515 -0.000010935 0.000024490 0.000025190 -0.000003586 -0.000000607 -0.000007773 -0.000018086 0.000009861 0.000004928 0.000018040 -0.000009423 -0.000008738 -0.000009541 -0.000010156 0.000011405 0.000005011 0.000014669 -0.000010685 0.000030375 -0.000016709 0.000021623 -0.000002777 -0.000013191 0.000003735 0.000015078 -0.000030314 0.000019341 -0.000014915 -0.000002267 0.000046221 -0.000012488 -0.000004630 0.000008393 -0.000003389 -0.000003604 0.000000745 0.000002628 -0.000007281 0.000012679 0.000018009 -0.000009624 -0.000014297 -0.000006693 -0.000031848 0.000004234 0.000003076 -0.000002329 -0.000005915 0.000015269 0.000005757 -0.000025823 0.000017812 0.000005539 -0.000010248 -0.000011323 0.000005654 -0.000006452 -0.000001810 -0.000004457 0.000006354 0.000008206 -0.000009192 193.58809999999994 AuxInfo=1/0/N:9,12,6,14,13,11,10,8,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32ClNCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4;s6;s5;s7;s7;s10;s11s13;s3;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005706 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.58809999999994 0 1 AuxInfo=1/0/N:9,12,6,14,13,11,10,8,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32ClNCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4;s6;s5;s7;s7;s10;s11s13;s3;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17930.inp" -scrdir="/scratch/" chk=000005706-Freq.chk nprocshared=8 mem=21GB #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 000005706 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000201 0.000046 0.096603 0.030042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.143106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.7889691363 184 420 184 57 57 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 32 32 32 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 0 193.58809999999994 AuxInfo=1/0/N:9,12,6,14,13,11,10,8,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32ClNCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4;s6;s5;s7;s7;s10;s11s13;s3;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149270 0.000000 4.896792 1.480663 0.000000 2.821200 1.480284 2.478060 0.000000 6.080586 2.529569 1.530651 3.801644 0.000000 5.222172 1.486643 2.483006 2.505294 3.164990 0.000000 7.258015 3.829838 2.566205 5.025846 1.428206 4.326958 0.000000 1.900941 2.448045 3.279260 1.534504 4.308906 3.656483 5.585271 0.000000 5.375874 2.523908 3.816822 3.144250 4.323857 1.539551 5.586727 3.932949 0.000000 6.285656 2.893975 2.555427 4.205124 1.415883 3.372316 2.456510 4.404972 4.070458 0.000000 8.393355 4.962250 3.857193 6.240939 2.448515 5.334033 1.417842 6.652518 6.411956 2.805883 0.000000 7.567266 4.426248 2.997556 5.381588 2.575390 4.936594 1.521116 6.119874 6.380221 3.864116 2.541334 0.000000 7.577212 4.296237 3.861969 5.611791 2.463532 4.608519 2.849959 5.710566 5.162707 1.412052 2.440681 4.370717 0.000000 8.544664 5.161761 4.373335 6.496855 2.843165 5.462194 2.470339 6.718391 6.245396 2.441277 1.413107 3.853214 1.412391 0.000000 5.465961 2.150323 1.118054 2.950853 2.175649 2.699640 2.721777 4.055519 4.208253 3.405390 4.107521 2.635289 4.595849 4.877046 0.000000 4.383202 2.103290 1.109392 2.518210 2.156316 3.405257 2.981689 2.962035 4.616534 3.121079 4.255590 3.210029 4.363658 4.823802 1.774013 0.000000 2.935145 2.166054 2.587773 1.112262 4.083539 3.168683 5.093305 2.178783 4.066127 4.791894 6.420858 5.133493 6.191188 6.894966 2.745611 2.376759 0.000000 3.010328 2.129203 3.361704 1.103864 4.639489 2.528139 5.883148 2.162946 2.772706 4.934296 7.077269 6.234773 6.320922 7.274655 3.669799 3.574084 1.778223 0.000000 6.152227 2.096978 2.538768 3.415196 2.697811 1.105107 3.689690 4.459524 2.164317 2.863529 4.539164 4.429357 3.914771 4.643935 2.693204 3.614440 3.990320 3.603776 0.000000 5.467383 2.158745 2.927834 2.756843 3.844783 1.118508 4.813325 4.166663 2.188461 4.325079 5.930489 5.110833 5.551505 6.253534 2.725764 3.794082 3.114150 2.566253 1.784948 0.000000 2.437209 2.730683 3.084361 2.204623 3.927577 4.140798 5.090977 1.100303 4.628006 4.066441 6.098851 5.635993 5.286782 6.194251 3.968305 2.490460 2.574867 3.099769 4.746561 4.729629 0.000000 2.444025 2.767612 3.833828 2.195291 4.616966 3.718996 5.988565 1.099050 3.583749 4.377298 6.910774 6.735109 5.589186 6.756302 4.704488 3.721118 3.103005 2.489815 4.496405 4.398253 1.808063 0.000000 4.708863 2.826636 4.270643 2.889463 5.032452 2.207182 6.350577 3.569216 1.105434 4.843645 7.274101 7.046535 6.019146 7.145243 4.667840 4.885507 3.826509 2.207885 3.102377 2.579942 4.459316 3.178554 0.000000 5.545530 2.789111 4.001142 3.550351 4.203396 2.183860 5.515800 3.963206 1.104255 3.599508 6.160955 6.529212 4.549661 5.768903 4.619019 4.746279 4.579147 3.390058 2.499049 3.106836 4.525034 3.394783 1.788271 0.000000 6.378072 3.472026 4.628022 4.128018 5.023338 2.184436 6.158292 5.016586 1.105595 4.769549 6.900496 6.916837 5.712298 6.718590 4.848014 5.526686 4.954845 3.640678 2.508527 2.501472 5.724848 4.661871 1.783270 1.793507 0.000000 5.608366 2.485100 2.721014 3.669234 2.156876 2.978961 3.436505 3.715431 3.346282 1.095482 3.901107 4.729825 2.188068 3.441969 3.692329 3.251916 4.456372 4.286424 2.750493 4.049684 3.547059 3.485424 4.017260 2.730828 4.155642 0.000000 9.317042 5.937823 4.734954 7.179128 3.440278 6.278487 2.171853 7.631643 7.416379 3.902932 1.097052 2.724667 3.433621 2.175040 4.818162 5.064926 7.255465 8.026922 5.454032 6.774925 7.038385 7.950591 8.289627 7.212757 7.851086 4.998126 0.000000 6.982216 4.399333 2.928505 5.090485 2.895633 5.178941 2.190879 5.715374 6.633038 4.229368 3.299155 1.106800 4.897666 4.525106 2.619482 2.758335 4.682847 6.023487 4.889798 5.320859 5.144068 6.458769 7.153634 6.807966 7.290624 4.970855 3.523996 0.000000 7.626668 4.306606 3.022982 5.241433 2.930532 4.561660 2.189858 6.224756 6.061411 4.258438 3.270204 1.107586 4.904129 4.506868 2.299065 3.450722 4.940442 5.954837 4.065774 4.521771 5.921470 6.854263 6.724634 6.378500 6.480656 5.014715 3.473918 1.777743 0.000000 8.608769 5.509729 4.086430 6.481668 3.483198 5.961237 2.172984 7.177188 7.384127 4.628984 2.622252 1.103235 4.857006 4.034197 3.721267 4.250856 6.212816 7.337331 5.362269 6.123842 6.633579 7.781458 8.097907 7.494740 7.864548 5.590198 2.337758 1.783127 1.783795 0.000000 7.964730 4.917804 4.733111 6.175326 3.453088 5.146419 3.945893 6.114527 5.400994 2.178486 3.437701 5.466655 1.095958 2.181434 5.539449 5.217190 6.880297 6.800471 4.503540 6.167566 5.742043 5.804556 6.237381 4.607938 5.905292 2.525507 4.343663 5.972910 5.981572 5.931857 0.000000 9.554006 6.227961 5.469178 7.566731 3.939021 6.466388 3.458434 7.729603 7.155462 3.438719 2.179107 4.720118 2.182944 1.095889 5.952064 5.895977 7.985461 8.329346 5.603938 7.266967 7.181464 7.708012 8.083884 6.608937 7.561611 4.356522 2.503290 5.422579 5.393594 4.703299 2.521189 0.000000 C12H18ClN 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 0 193.58809999999994 AuxInfo=1/0/N:9,12,6,14,13,11,10,8,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:32ClNCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s1s4;s6;s5;s7;s7;s10;s11s13;s3;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9147033 0.2657537 0.2494720 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= 7750 NPrTT= 38022 LenC2= 7111 LenP2D= 23346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.03D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -981.812864142457 -981.892778107564 -0.079913965107 -982.051073879831 -0.158295772267 -982.055856932895 -0.004783053064 -982.065648392151 -0.009791459257 -982.065942746392 -0.000294354241 -982.065977350157 -0.000034603764 -982.065982935446 -0.000005585290 -982.066150211447 -0.000167276001 -982.066150402615 -0.000000191169 -982.066150420608 -0.000000017993 -982.066150506766 -0.000000086158 -982.066150513893 -0.000000007127 -982.066150514492 -0.000000000599 -982.066150514521 -0.000000000030 -982.066150514505 0.000000000016 -982.066150515 16 9.779371163493e+02 -4.222332690145e+03 1.303540454145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 2818572288 MDV= 2673600513 LenX= 2673600513 LenY= 2673566216 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.57D+02 8.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 4.82D+01 1.54D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 1.51D-01 4.38D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 3.29D-05 4.87D-04. 49 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 3.75D-09 5.03D-06. 4 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 3.20D-13 3.94D-08. 1 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 3.17D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.274 -1.555 126.734 6.419 -18.715 122.310 302.074 -4.687 212.149 13.994 -52.727 215.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.600S 2017-04-14T01:25:43.000+02:00 -100.67764 -14.00054 -9.94870 -9.93358 -9.93245 -9.92543 -9.91426 -9.91043 -9.90163 -9.90060 -9.90052 -9.89607 -9.89577 -9.88886 -9.15628 -6.98173 -6.96862 -6.96841 -0.85008 -0.77665 -0.75829 -0.70339 -0.69102 -0.68515 -0.65070 -0.62043 -0.59980 -0.56437 -0.54220 -0.52154 -0.50974 -0.45631 -0.44235 -0.43343 -0.41628 -0.40592 -0.39970 -0.39152 -0.37911 -0.37140 -0.36239 -0.36000 -0.35592 -0.34218 -0.34171 -0.33010 -0.32523 -0.31726 -0.30679 -0.30193 -0.29455 -0.29034 -0.24645 -0.24449 -0.21834 -0.21222 -0.17370 -0.03493 -0.03191 -0.01854 0.07231 0.07821 0.07949 0.08917 0.09798 0.10585 0.11231 0.11814 0.12595 0.12841 0.13931 0.14056 0.14451 0.14815 0.15303 0.15450 0.16309 0.17007 0.17257 0.17966 0.18217 0.19295 0.20490 0.20940 0.21647 0.23114 0.23724 0.24718 0.25366 0.26171 0.26389 0.27958 0.28640 0.29588 0.30019 0.30695 0.31063 0.32473 0.34456 0.34978 0.35995 0.36691 0.37365 0.37743 0.37896 0.38711 0.38975 0.40802 0.41078 0.41808 0.43100 0.43280 0.44256 0.44601 0.45591 0.47569 0.47982 0.49255 0.52455 0.53498 0.54568 0.58029 0.60009 0.61884 0.62699 0.65299 0.66149 0.69996 0.71662 0.72239 0.74818 0.75298 0.78445 0.82780 0.85589 0.86836 0.89940 0.90816 0.91953 0.92605 0.94545 0.96270 0.98342 1.00079 1.01791 1.02366 1.05544 1.06743 1.07819 1.09184 1.10266 1.10826 1.11845 1.14537 1.15733 1.16769 1.17158 1.20979 1.24195 1.25871 1.31719 1.33399 1.39332 1.42966 1.49749 1.52637 5.91455 5.91595 5.93416 8.67062 22.32023 22.48623 22.52843 22.53825 22.58774 22.60749 22.62720 22.63762 22.65232 22.68104 22.71479 22.79931 31.53686 217.54437 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 Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.088240 -0.133698 -0.485472 -0.312402 0.283837 -0.347985 0.270989 -0.579706 -0.675952 -0.364921 -0.406135 -0.827057 -0.249713 -0.237655 0.211369 0.230678 0.228495 0.226313 0.239165 0.197702 0.265264 0.272889 0.210982 0.225141 0.214854 0.263891 0.228564 0.228364 0.229052 0.230056 0.225510 0.225820 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 Cl N C C C C C C C C C C C C -0.088240 -0.133698 -0.043425 0.142406 0.283837 0.088882 0.270989 -0.041553 -0.024975 -0.101030 -0.177571 -0.139584 -0.024203 -0.011835 0.00000 -8.76142189e-01 2.95118475e-01 6.22939840e-01 1.86274367e+02 -1.55489122e+00 1.26733783e+02 6.41853748e+00 -1.87150502e+01 1.22309938e+02 -12.3214 -5.4651 -0.0028 -0.0025 -0.0025 1.4953 23.9241 33.4370 40.0944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8218 33.2576 40.0557 65.0597 85.9709 120.7763 152.4982 167.8193 178.4136 203.8527 230.2168 248.6751 258.5814 315.8047 372.8082 381.0894 416.5065 441.4838 503.3541 515.9458 527.6987 607.9025 650.4617 715.7687 756.6847 764.3735 772.4418 782.3133 800.5657 824.7723 882.7444 936.2115 960.3145 986.1182 987.5860 1001.1342 1013.6282 1042.1926 1042.9210 1050.9687 1072.5101 1084.8112 1108.3967 1118.8762 1168.5501 1169.7568 1184.4447 1220.5423 1227.2630 1245.5499 1268.9318 1275.6218 1291.4637 1303.2583 1348.1028 1360.0432 1370.9402 1386.1621 1389.5663 1403.0761 1433.0419 1450.4178 1457.8778 1464.1367 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