Gaussian 09 GINC-KIMIK2068 CBGUSER 000257327 EM64L-G09RevD.01 23-Feb-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 213.57619999999991 0 1 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9308.inp" -scrdir="/scratch/" chk=000257327.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 000257327 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 4 4 12 6 7 8 9 10 11 16 17 18 19 20 21 22 23 24 12 25 14 26 13 14 15 27 28 29 1.7836 1.2204 1.2243 1.4762 1.5322 1.5411 1.5406 1.5389 1.3944 1.4075 1.096 1.0946 1.0957 1.0946 1.0956 1.0958 1.0965 1.0958 1.0958 1.4082 1.0985 1.3941 1.0937 1.413 1.4031 1.4955 1.0933 1.1164 1.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 8 5 5 10 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 12 6 6 14 4 4 10 12 12 14 11 11 13 1 1 1 13 13 28 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 12 12 7 8 9 8 9 9 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 14 26 26 10 13 13 14 15 15 13 27 27 13 28 29 28 29 29 123.9022 117.8913 118.2065 109.612 107.6234 111.8267 110.1464 108.2799 109.3519 122.2141 119.8931 117.8699 111.0989 112.3523 111.3615 106.811 107.2591 107.6933 112.0027 111.2112 111.4536 107.2713 107.3503 107.3026 111.001 111.7515 112.2416 106.974 106.6088 107.9751 120.7907 120.9877 118.2214 121.5509 119.5489 118.9002 116.6006 122.0841 121.3152 117.3186 120.0877 122.5935 121.1492 118.1996 120.6512 113.3944 107.2968 107.3286 111.1458 111.1487 106.1581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 25 25 6 6 26 26 4 4 10 10 12 12 15 15 12 12 12 14 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 13 10 13 10 11 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 14 26 14 26 4 13 4 13 13 27 13 27 14 15 14 15 11 27 11 27 1 28 29 1 28 29 -0.1806 179.727 179.8413 -0.2511 -136.2372 45.5422 103.9724 -74.2482 -16.1446 165.6348 175.7837 -64.623 56.2862 -65.9823 53.611 174.5202 53.5497 173.1431 -65.9477 60.1656 -179.8136 -60.1244 -59.2849 60.7359 -179.5749 -178.1635 -58.1427 61.5465 -178.2346 -58.9041 62.5712 -57.3651 61.9654 -176.5592 62.6655 -178.004 -56.5287 -179.0382 0.7957 -0.7833 179.0506 179.0952 -0.9192 0.7982 -179.2161 -179.8448 0.2469 0.3168 -179.5915 -0.2629 179.7887 179.7513 -0.1971 -179.6043 0.296 0.299 -179.8007 -0.2899 179.6573 179.8125 -0.2404 179.6638 58.6882 -59.3172 -0.4413 -121.4169 120.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6823 LenP2D= 22695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.04D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00230 0.00239 0.00481 0.00686 0.00826 0.01489 0.01539 0.01596 0.01885 0.01962 0.02058 0.02095 0.02111 0.02140 0.04566 0.05016 0.05268 0.05300 0.05339 0.05531 0.05538 0.05539 0.05597 0.06290 0.07007 0.09613 0.13325 0.14769 0.15589 0.15794 0.15867 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16027 0.16114 0.16397 0.19745 0.22483 0.23388 0.23756 0.24244 0.25003 0.25201 0.26116 0.27832 0.28443 0.28886 0.29292 0.30848 0.31618 0.31939 0.32069 0.33914 0.34073 0.34113 0.34148 0.34156 0.34159 0.34172 0.34236 0.34340 0.34385 0.34423 0.35273 0.39110 0.39821 0.43465 0.45062 0.45615 0.45903 0.48186 0.70575 0.73050 0.94377 RFO step: Lambda=-8.58188809D-07. 1 2 3 0.00211836 0.00000190 0.00000000 0.00000149 0.00000012 0.00000012 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 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 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 3.58511 2.43774 2.45142 2.80061 2.91737 2.94582 2.94620 2.92849 2.66119 2.68829 2.08946 2.08795 2.08878 2.08788 2.08925 2.08866 2.08784 2.08956 2.08947 2.67508 2.06283 2.65986 2.07072 2.69783 2.67674 2.87391 2.06530 2.07588 2.07583 2.14527 2.07358 2.06433 1.90277 1.90450 1.95896 1.90944 1.89446 1.89328 2.14535 2.10200 2.03583 1.91940 1.95281 1.93673 1.88094 1.88840 1.88341 1.95383 1.91814 1.93701 1.88028 1.88378 1.88863 1.91070 1.95290 1.95243 1.87689 1.87649 1.89134 2.11408 2.12436 2.04474 2.12892 2.09017 2.06409 2.02296 2.11802 2.14220 2.01261 2.14328 2.12730 2.13273 2.08888 2.06158 1.97455 1.82728 1.82741 1.96459 1.96425 1.89544 0.00203 -3.13924 -3.13953 0.00238 -2.08277 1.05720 2.11591 -1.02731 0.01673 -3.12649 -3.12529 -1.03555 1.06915 -1.04385 1.04590 -3.13260 1.01914 3.10888 -1.06961 1.03443 3.12316 -1.07162 -1.04594 1.04279 3.13120 -3.10966 -1.02093 1.06747 3.13389 -1.07034 1.05572 -1.04499 1.03396 -3.12316 1.02821 3.10716 -1.04996 3.14092 -0.00048 0.00089 -3.14050 -3.14147 0.00096 -0.00140 3.14103 -3.14106 0.00020 0.00034 -3.14158 0.00083 -3.14132 -3.14159 -0.00056 3.14046 -0.00113 -0.00079 3.14081 0.00028 -3.14076 -3.14132 0.00082 -3.14146 1.07457 -1.07436 0.00015 -2.06702 2.06725 -0.00014 0.00026 0.00027 0.00030 0.00003 0.00007 -0.00003 -0.00002 0.00004 -0.00006 -0.00001 -0.00003 -0.00005 -0.00005 -0.00001 -0.00004 -0.00001 -0.00006 -0.00002 -0.00015 0.00001 -0.00006 -0.00003 -0.00006 -0.00002 -0.00004 0.00004 0.00003 0.00002 -0.00013 0.00000 0.00013 -0.00001 0.00006 -0.00003 -0.00001 0.00001 -0.00002 -0.00008 0.00010 -0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00014 0.00008 0.00006 -0.00005 0.00022 -0.00018 0.00002 0.00000 -0.00003 -0.00016 0.00008 0.00007 -0.00003 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00023 0.00018 0.00005 -0.00011 -0.00011 0.00019 0.00006 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00003 -0.00012 0.00006 0.00006 0.00025 -0.00033 0.00005 -0.00010 0.00001 0.00012 -0.00002 0.00002 0.00001 -0.00012 0.00004 0.00007 -0.00005 0.00003 0.00003 -0.00017 -0.00001 -0.00005 0.00012 0.00006 0.00005 -0.00005 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00004 -0.00004 -0.00006 -0.00003 0.00009 -0.00006 0.00021 -0.00015 0.00003 0.00003 -0.00005 -0.00025 0.00004 0.00004 0.00000 0.00002 0.00016 -0.00021 -0.00016 0.00002 0.00006 -0.00401 -0.00410 -0.00384 -0.00393 -0.00379 -0.00388 0.00099 0.00087 0.00098 0.00067 0.00055 0.00067 0.00077 0.00065 0.00076 0.00025 0.00029 0.00032 0.00021 0.00024 0.00027 0.00018 0.00021 0.00024 -0.00031 -0.00031 -0.00028 0.00003 0.00004 0.00007 -0.00001 0.00000 0.00003 0.00039 0.00043 0.00048 0.00052 -0.00031 -0.00050 -0.00039 -0.00059 -0.00014 -0.00019 -0.00018 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00026 -0.00002 -0.00021 0.00003 0.00030 0.00030 0.00007 0.00007 -0.00016 -0.00004 -0.00027 0.00008 0.00021 -0.00002 -0.00040 0.00012 0.00017 0.00091 0.00031 0.00038 -0.00032 -0.00008 0.00008 -0.00001 0.00006 -0.00007 -0.00007 -0.00004 0.00003 -0.00003 0.00004 -0.00009 -0.00002 -0.00029 0.00006 -0.00001 -0.00010 -0.00021 -0.00004 0.00018 0.00006 0.00007 0.00008 -0.00014 0.00003 0.00011 -0.00014 0.00086 -0.00031 0.00010 -0.00021 -0.00029 -0.00029 0.00039 -0.00010 0.00017 -0.00025 -0.00006 0.00005 0.00002 0.00008 0.00033 -0.00002 0.00009 -0.00024 -0.00012 -0.00006 -0.00003 0.00000 -0.00024 -0.00006 0.00024 0.00011 -0.00001 -0.00004 0.00005 -0.00003 0.00017 -0.00014 -0.00019 -0.00001 0.00020 -0.00015 0.00032 -0.00017 0.00008 0.00005 -0.00013 -0.00006 0.00025 0.00023 -0.00029 -0.00019 0.00013 -0.00013 -0.00021 -0.00042 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-0.00008 -0.00002 -0.00021 -0.00002 0.00022 0.00012 -0.00006 0.00002 0.00004 -0.00003 0.00021 -0.00018 -0.00025 -0.00004 0.00029 -0.00021 0.00053 -0.00032 0.00010 0.00007 -0.00018 -0.00031 0.00029 0.00027 -0.00029 -0.00017 0.00029 -0.00034 -0.00037 -0.00041 -0.00043 -0.00218 -0.00205 -0.00256 -0.00243 -0.00252 -0.00239 -0.00114 -0.00124 -0.00124 -0.00044 -0.00054 -0.00053 -0.00076 -0.00086 -0.00086 0.00147 0.00141 0.00141 0.00102 0.00096 0.00096 0.00136 0.00130 0.00130 -0.00199 -0.00208 -0.00209 -0.00215 -0.00224 -0.00225 -0.00236 -0.00245 -0.00246 -0.00008 -0.00034 -0.00021 -0.00047 0.00017 -0.00018 0.00029 -0.00006 0.00001 0.00003 0.00026 0.00028 -0.00020 -0.00009 0.00014 0.00025 0.00009 0.00003 0.00007 0.00000 0.00002 -0.00009 0.00008 -0.00003 -0.00009 -0.00004 -0.00008 -0.00016 -0.00011 -0.00015 3.58465 2.43808 2.45177 2.80157 2.91756 2.94608 2.94607 2.92846 2.66133 2.68826 2.08951 2.08791 2.08872 2.08784 2.08929 2.08863 2.08787 2.08947 2.08946 2.67475 2.06286 2.65985 2.07064 2.69761 2.67673 2.87406 2.06538 2.07593 2.07588 2.14501 2.07367 2.06450 1.90288 1.90503 1.95869 1.90944 1.89427 1.89310 2.14504 2.10240 2.03575 1.91945 1.95260 1.93675 1.88094 1.88844 1.88352 1.95399 1.91811 1.93705 1.88016 1.88372 1.88863 1.91062 1.95289 1.95223 1.87687 1.87672 1.89146 2.11402 2.12438 2.04479 2.12890 2.09038 2.06391 2.02271 2.11798 2.14249 2.01239 2.14382 2.12698 2.13283 2.08896 2.06140 1.97423 1.82757 1.82769 1.96430 1.96409 1.89573 0.00169 -3.13961 -3.13994 0.00195 -2.08495 1.05515 2.11335 -1.02974 0.01421 -3.12888 -3.12643 -1.03678 1.06791 -1.04428 1.04536 -3.13313 1.01838 3.10802 -1.07047 1.03590 3.12457 -1.07021 -1.04491 1.04375 3.13216 -3.10830 -1.01964 1.06877 3.13190 -1.07242 1.05363 -1.04714 1.03172 -3.12541 1.02585 3.10471 -1.05242 3.14083 -0.00082 0.00068 -3.14097 -3.14130 0.00079 -0.00111 3.14097 -3.14105 0.00023 0.00059 -3.14130 0.00063 -3.14142 -3.14145 -0.00031 3.14055 -0.00109 -0.00072 3.14082 0.00030 -3.14085 -3.14124 0.00079 -3.14155 1.07452 -1.07444 -0.00001 -2.06713 2.06710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000061 0.008134 0.002118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.234211e-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 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 4 4 12 6 7 8 9 10 11 16 17 18 19 20 21 22 23 24 12 25 14 26 13 14 15 27 28 29 1.8972 1.29 1.2972 1.482 1.5438 1.5589 1.5591 1.5497 1.4082 1.4226 1.1057 1.1049 1.1053 1.1049 1.1056 1.1053 1.1048 1.1057 1.1057 1.4156 1.0916 1.4075 1.0958 1.4276 1.4165 1.5208 1.0929 1.0985 1.0985 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 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 2 2 3 6 6 6 7 7 8 5 5 10 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 12 6 6 14 4 4 10 12 12 14 11 11 13 1 1 1 13 13 28 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 12 12 7 8 9 8 9 9 10 11 11 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 14 26 26 10 13 13 14 15 15 13 27 27 13 28 29 28 29 29 122.9152 118.8076 118.2772 109.0205 109.12 112.2399 109.4027 108.5446 108.4767 122.9195 120.4358 116.6447 109.9734 111.8877 110.9665 107.77 108.1971 107.9117 111.9463 109.9011 110.9824 107.7321 107.9326 108.2108 109.4749 111.893 111.8663 107.5378 107.5152 108.3659 121.1278 121.717 117.1552 121.9783 119.7578 118.2639 115.9072 121.3535 122.7392 115.3138 122.8011 121.8851 122.1962 119.6841 118.1197 113.1332 104.6954 104.7031 112.5627 112.5435 108.6005 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 3 3 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 25 25 6 6 26 26 4 4 10 10 12 12 15 15 12 12 12 14 14 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 10 13 10 13 10 11 10 11 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 14 26 14 26 4 13 4 13 13 27 13 27 14 15 14 15 11 27 11 27 1 28 29 1 28 0.1161 -179.8652 -179.8821 0.1366 -119.3337 60.5732 121.2326 -58.8605 0.9585 -179.1346 -179.066 -59.3324 61.2575 -59.808 59.9256 -179.4845 58.3923 178.1259 -61.2841 59.2686 178.944 -61.3992 -59.9279 59.7475 179.4043 -178.1707 -58.4952 61.1616 179.5585 -61.3261 60.4882 -59.8737 59.2416 -178.9441 58.912 178.0274 -60.1583 179.9612 -0.0273 0.0511 -179.9375 -179.9928 0.0553 -0.0803 179.9678 -179.9697 0.0114 0.0194 -179.9995 0.0478 -179.9845 -179.9997 -0.0319 179.9349 -0.0645 -0.0452 179.9554 0.016 -179.9523 -179.9846 0.0472 -179.9921 61.5681 -61.556 0.0085 -118.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.935998 0.000000 4.291031 2.157625 0.000000 4.721209 1.220447 1.224323 0.000000 6.807574 5.059624 6.114216 5.014834 0.000000 5.339607 4.078072 4.750508 3.752847 1.532229 0.000000 7.217124 6.248285 7.124095 6.100346 1.541088 2.511535 0.000000 7.306979 5.820607 6.829152 5.770448 1.540594 2.480023 2.526623 0.000000 7.813262 4.764384 6.281340 5.081216 1.538850 2.543442 2.496136 2.512504 0.000000 5.197390 2.683700 3.560577 2.454294 2.563189 1.394389 3.711164 3.450020 2.881705 0.000000 4.380721 4.900736 4.981836 4.247848 2.545274 1.407499 2.946671 3.156393 3.844449 2.400056 0.000000 4.081411 2.313900 2.320887 1.476174 3.857021 2.436702 4.848012 4.630312 4.281759 1.408162 2.773456 0.000000 2.745226 3.606440 2.807893 2.528159 4.388093 2.856387 5.108267 5.052938 5.186533 2.459246 2.436387 1.413021 0.000000 2.994341 4.718922 4.203676 3.782638 3.839974 2.445004 4.283465 4.409581 4.976580 2.789208 1.394104 2.405254 1.403134 0.000000 1.783635 4.166155 2.552768 2.947185 5.883503 4.351610 6.559304 6.498955 6.633155 3.822859 3.821239 2.520331 1.495533 2.542863 0.000000 8.307752 7.022688 8.078855 7.003655 2.189134 3.474880 1.096033 2.831247 2.693233 4.592611 4.008006 5.822789 6.173681 5.364780 7.636518 0.000000 6.888736 6.826426 7.430397 6.506231 2.203663 2.822185 1.094598 2.751263 3.471463 4.175988 2.729464 5.131197 5.101496 4.033953 6.490831 1.758802 0.000000 7.074087 6.105823 6.920394 5.941752 2.192191 2.741184 1.095720 3.489476 2.798447 3.736887 3.136814 4.756383 5.014091 4.294843 6.396201 1.764799 1.768552 0.000000 6.906369 6.365851 7.065010 6.119687 2.198931 2.741934 2.789451 1.094642 3.484021 3.881381 2.898520 4.849282 4.967305 4.098404 6.347437 3.209586 2.565148 3.777935 0.000000 8.375917 6.668534 7.833810 6.734537 2.189744 3.452932 2.789531 1.095552 2.751932 4.396797 4.151073 5.651851 6.126915 5.454935 7.583611 2.652205 3.080457 3.819414 1.763683 0.000000 7.310048 5.347747 6.433638 5.382151 2.192994 2.733931 3.492307 1.095836 2.783194 3.311707 3.535518 4.416351 4.983250 4.582464 6.358835 3.832250 3.775122 4.348867 1.764806 1.764999 0.000000 8.821223 5.776621 7.366213 6.159582 2.186245 3.498431 2.721510 2.785508 1.096456 3.969816 4.693737 5.373378 6.239066 5.922067 7.700834 2.455866 3.712539 3.136773 3.786404 2.574078 3.171837 0.000000 7.764736 4.530753 6.056498 4.883009 2.195123 2.808369 2.770165 3.483493 1.095778 2.914715 4.068221 4.199767 5.151279 5.065789 6.531671 3.043962 3.809979 2.625599 4.353591 3.778155 3.786422 1.761946 0.000000 7.901632 4.203887 5.907686 4.687759 2.201199 2.844256 3.474454 2.754490 1.095766 2.766304 4.227810 4.113506 5.194707 5.207330 6.575107 3.709859 4.351951 3.820162 3.783887 3.063388 2.574891 1.757771 1.772716 0.000000 6.179416 2.311669 3.831993 2.612451 2.799378 2.174494 4.068997 3.666028 2.510547 1.098544 3.410553 2.157021 3.437682 3.887143 4.677125 4.767722 4.743318 4.094894 4.347065 4.451286 3.384349 3.566319 2.489755 2.098352 0.000000 4.926749 5.970650 6.055949 5.341517 2.736656 2.166929 2.678052 3.122091 4.213096 3.394607 1.093701 3.867032 3.416542 2.147899 4.689494 3.660319 2.075316 3.022728 2.591865 3.971564 3.747029 4.872269 4.527972 4.755845 4.323371 0.000000 2.521959 5.712071 4.918909 4.692806 4.685143 3.418475 4.905149 5.132113 5.935842 3.881760 2.139904 3.410120 2.174422 1.093265 2.784493 5.968704 4.439707 4.916107 4.625868 6.139168 5.378277 6.823817 6.037672 6.230034 4.979967 2.439300 0.000000 2.368928 4.070565 2.294578 2.903084 6.366804 4.856635 6.977405 7.173686 6.945476 4.172111 4.474637 2.837330 2.165087 3.287733 1.116410 8.044661 7.011276 6.652664 7.128789 8.232692 7.064144 8.026886 6.672413 6.905047 4.901296 5.374860 3.573055 0.000000 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0.55578 0.94237 0.93604 0.74429 0.14852 0.11433 0.22481 1.17432 0.81377 0.75675 0.42293 0.88156 0.85157 0.86224 -0.04665 -0.09501 0.22137 1.17435 0.81384 0.75948 0.35834 0.91829 0.91334 0.77065 -0.15841 -0.04626 0.17789 1.17434 0.81394 0.74867 0.56445 0.91916 0.95112 0.76313 -0.00424 0.16569 0.23998 1.17431 0.81403 0.72341 0.85614 0.92059 0.75493 0.97821 0.13262 0.06370 0.29177 0.51415 0.26368 0.51819 0.27052 0.51380 0.25637 0.51650 0.25912 0.51451 0.26392 0.51427 0.25764 0.51416 0.25756 0.51414 0.25781 0.51642 0.26527 0.50591 0.20049 0.51707 0.24496 0.50990 0.22654 0.49764 0.21231 0.49768 0.21272 -4.5114 1.5092 0.0573 4.7575 -98.6482 -105.5665 -95.9715 1.0499 0.3675 1.3478 1.4139 -5.5044 4.0906 1.0499 0.3675 1.3478 -75.3935 -67.4424 35.6446 -47.0574 -30.5088 15.4393 -1.7741 -35.6494 11.1087 6.1313 -3745.5910 -1721.6895 -336.5829 -272.9282 143.0573 -299.1280 128.9408 137.1590 126.1502 -992.0380 -668.5737 -338.3058 57.4626 51.9619 -98.6915 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 0 213.57619999999991 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.186538 0.000000 4.470232 2.272791 0.000000 4.902374 1.289995 1.297236 0.000000 6.933141 5.111666 6.218679 5.047418 0.000000 5.465126 4.133417 4.839922 3.772857 1.543803 0.000000 7.383670 6.115715 7.103593 5.993701 1.558860 2.526264 0.000000 7.375999 6.142851 7.120170 6.013355 1.559060 2.527990 2.544694 0.000000 7.984403 4.770627 6.380167 5.101661 1.549688 2.568239 2.523530 2.522616 0.000000 5.339458 2.725872 3.634203 2.456319 2.594123 1.408238 3.634933 3.650253 2.906710 0.000000 4.454016 4.964764 5.048379 4.258308 2.575290 1.422582 3.096259 3.083325 3.899785 2.409085 0.000000 4.231961 2.388081 2.387623 1.482017 3.893980 2.459287 4.797706 4.810144 4.320803 1.415590 2.778634 0.000000 2.859910 3.690857 2.840426 2.536976 4.459024 2.915666 5.168576 5.170913 5.269009 2.495583 2.472275 1.427630 0.000000 3.062665 4.790358 4.248613 3.787754 3.883101 2.475026 4.405404 4.396925 5.041221 2.800292 1.407535 2.402874 1.416471 0.000000 1.897158 4.311897 2.612654 3.022635 5.979736 4.436469 6.637940 6.640007 6.749887 3.898563 3.870641 2.589075 1.520807 2.568071 0.000000 8.459727 6.939175 8.099527 6.942427 2.197757 3.492160 1.105697 2.780249 2.745943 4.557869 4.115191 5.805634 6.242308 5.464836 7.724805 0.000000 6.946250 6.678020 7.347887 6.353087 2.221488 2.788366 1.104896 2.809992 3.505741 4.064540 2.811016 5.021371 5.082056 4.077995 6.479035 1.785796 0.000000 7.378103 5.798145 6.814377 5.726517 2.210185 2.790352 1.105337 3.517884 2.784911 3.584835 3.433413 4.662437 5.120838 4.548723 6.525981 1.790996 1.787114 0.000000 6.938551 6.704240 7.365075 6.372868 2.222370 2.790855 2.810932 1.104856 3.505482 4.079400 2.797282 5.034362 5.085284 4.069390 6.481951 3.146616 2.624263 3.833970 0.000000 8.452607 6.962964 8.113866 6.959184 2.196919 3.492750 2.778649 1.105585 2.744469 4.569686 4.104767 5.815570 6.243824 5.457448 7.726221 2.555473 3.144428 3.795295 1.785243 0.000000 7.366253 5.847828 6.845009 5.762668 2.210513 2.793837 3.517900 1.105271 2.782949 3.612232 3.414460 4.685390 5.126089 4.535851 6.530846 3.796490 3.833280 4.383186 1.787266 1.791007 0.000000 8.979055 5.802261 7.478928 6.196006 2.182623 3.516448 2.747807 2.738480 1.104839 4.004236 4.736810 5.419622 6.320994 5.978652 7.816839 2.506055 3.762538 3.123834 3.755755 2.495131 3.108759 0.000000 8.029438 4.350254 6.075680 4.798340 2.214066 2.858546 2.779678 3.507715 1.105745 2.861392 4.216440 4.196451 5.262105 5.213884 6.680940 3.094339 3.814325 2.583589 4.390105 3.764112 3.815310 1.783144 0.000000 8.013449 4.361583 6.074176 4.800311 2.213697 2.851558 3.508287 2.785563 1.105699 2.861626 4.203009 4.192512 5.251514 5.199563 6.669560 3.769675 4.389696 3.813041 3.818620 3.104711 2.588691 1.782850 1.793238 0.000000 6.313783 2.302195 3.879747 2.586742 2.844931 2.188847 3.940458 3.964417 2.536777 1.091601 3.421290 2.146161 3.454282 3.890212 4.735132 4.701257 4.607548 3.800777 4.629302 4.721059 3.843773 3.618499 2.303224 2.316553 0.000000 4.954518 6.037536 6.120197 5.354053 2.774616 2.184461 2.953845 2.926788 4.285220 3.410792 1.095777 3.873987 3.445365 2.154666 4.722557 3.850158 2.334298 3.506786 2.299894 3.828597 3.468594 4.928332 4.729372 4.713938 4.347572 0.000000 2.500925 5.774456 4.932349 4.683642 4.742900 3.456994 5.094415 5.080076 6.016609 3.893087 2.167763 3.397691 2.158726 1.092908 2.754421 6.124023 4.560010 5.281851 4.544277 6.111530 5.259358 6.896717 6.227569 6.210982 4.983119 2.467700 0.000000 2.421424 4.283283 2.414290 3.046684 6.485640 4.963802 7.014212 7.335264 7.146723 4.286812 4.523003 2.947003 2.191251 3.297912 1.098508 8.110740 6.905054 6.731255 7.241601 8.390769 7.298079 8.224655 6.910278 7.128183 5.008239 5.398718 3.510038 0.000000 2.421518 4.284551 2.413939 3.047117 6.484816 4.962883 7.332896 7.021343 7.140092 4.286048 4.522656 2.946621 2.190995 3.297758 1.098481 8.389450 7.242285 7.289135 6.917281 8.117037 6.741302 8.217273 7.129948 6.891820 5.007531 5.398450 3.510422 1.784145 0.000000 0.7361358 0.3216140 0.2360621 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= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6794 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1091.41439316046 -1091.40994839303 0.004444767429 -1091.77189886634 -0.361950473309 -1091.74562549596 0.026273370373 -1091.77813988695 -0.032514390988 -1091.82315539371 -0.045015506762 -1091.83146574556 -0.008310351845 -1091.83215658630 -0.000690840745 -1091.83218131526 -0.000024728953 -1091.83218237834 -0.000001063078 -1091.83227870752 -0.000096329187 -1091.83227873388 -0.000000026356 -1091.83227856625 0.000000167626 -1091.83227882277 -0.000000256517 -1091.83227892960 -0.000000106830 -1091.83227893224 -0.000000002639 -1091.83227893244 -0.000000000198 -1091.83227893245 -0.000000000013 -1091.83227893245 0.000000000005 -1091.83227893 19 1.088479409609e+03 -4.762072544062e+03 1.483629780934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77490616e+00 5.93773803e-01 2.25606203e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 8 7 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 0.009241089 0.038154672 -0.006079556 -0.035725217 -0.087306637 0.014770075 0.092400343 0.018707878 -0.007571309 -0.048128343 0.050784028 -0.004908072 0.000085187 -0.002712789 -0.001733501 -0.009562468 -0.001302011 -0.000538209 -0.002982636 0.001293637 -0.002300611 -0.003007998 0.000542323 0.004678088 -0.000762611 -0.002237059 0.000633008 0.003414010 -0.013758264 0.001979444 -0.005455931 0.005522502 0.000307235 -0.015642547 0.005759972 0.000066813 0.006268668 -0.004990991 0.000535366 -0.001808631 0.008771895 -0.000818917 0.017305537 -0.030522223 0.003393768 -0.005756725 -0.002304324 0.002137435 0.000055420 0.006251721 0.000604724 0.002802847 -0.001765974 -0.005576058 0.001663646 0.007139052 -0.000058693 -0.007030901 -0.001786966 -0.000569745 0.004010938 -0.003359040 0.003858173 -0.005951535 0.001229656 0.000971361 0.002840684 -0.001824181 -0.005866015 0.002591118 -0.003209680 0.004734629 0.002800966 0.004276022 -0.001592809 0.000378922 0.001011418 -0.000167077 0.003895200 -0.001630277 -0.000021037 -0.003587206 0.005866466 0.007689985 -0.004351825 0.003399174 -0.008558495 0.092400343 0.017714860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.85287199957 -1091.85303456782 -0.000162568247 -1091.85303380710 0.000000760715 -1091.85304965437 -0.000015847269 -1091.85303087148 0.000018782888 -1091.85304899744 -0.000018125955 -1091.85305045634 -0.000001458905 -1091.85305047230 -0.000000015953 -1091.85305047585 -0.000000003557 -1091.85305047598 -0.000000000126 -1091.85305047599 -0.000000000014 -1091.85305047600 -0.000000000010 -1091.85305048 12 1.087487865573e+03 -4.721732541092e+03 1.464136610899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.05911 -0.30583 -0.79253 -0.16472 -0.01940 -0.39678 -0.22111 -0.08591 0.67237 -0.03083 -0.01839 -0.15885 -0.19971 -0.17860 -0.19285 0.09011 -0.20440 0.05286 0.23811 0.22921 -0.58506 -0.26982 0.34402 0.35379 0.33324 0.07194 -1.20533 -0.70143 0.42139 0.05784 0.08790 0.69754 -0.68358 0.00493 0.65695 -0.27013 -0.22253 0.66827 0.24895 2.31532 -0.08963 -0.37819 -0.17611 0.23183 0.27388 -0.09387 -0.24581 0.37713 -0.38662 -0.74143 -0.02506 0.36115 -0.05677 -0.24601 -0.39364 0.15247 0.17093 0.04995 0.04238 -0.00508 -0.07728 -0.05647 0.05669 -0.06898 0.06565 -0.00404 -0.05667 0.05818 0.01747 0.01628 -0.02308 -0.01480 0.02728 0.01027 0.00003 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74383 1.22403 0.97429 1.01136 1.08351 0.92583 1.80183 1.78257 1.80303 0.22772 0.22935 0.22787 0.90732 0.66128 0.92071 0.97475 0.59002 0.98990 1.13276 0.85882 0.99131 0.92936 1.30258 0.94041 1.04495 0.40897 0.22129 0.37085 1.13275 0.85884 0.98918 0.93647 0.89482 1.34800 1.04704 0.19123 0.42861 0.38278 1.15967 0.83045 0.89406 0.65518 0.96549 0.98001 0.96032 0.10436 0.12096 0.31372 1.17438 0.81397 0.72519 0.51743 0.83889 0.86844 0.85741 0.05524 0.02177 0.00896 1.17444 0.81385 0.75656 0.43401 0.91444 0.91232 0.74285 -0.20177 -0.33358 0.20609 1.17428 0.81427 0.72538 0.70322 0.90448 0.91300 0.88039 0.20535 0.21125 0.16340 1.17428 0.81427 0.72534 0.70345 0.91284 0.91019 0.87498 0.21739 0.20604 0.15651 1.17425 0.81424 0.72312 0.71993 0.92158 0.86379 0.92122 0.24485 0.13192 0.22554 1.17434 0.81386 0.74887 0.62101 0.90202 0.97685 0.74993 0.13195 0.23295 0.22991 1.17440 0.81394 0.75563 0.56491 0.93429 0.93584 0.73624 0.16767 0.11202 0.23012 1.17437 0.81379 0.75782 0.43624 0.87964 0.83561 0.85730 -0.06927 -0.12919 0.22635 1.17440 0.81389 0.75796 0.39832 0.90826 0.90617 0.76397 -0.14251 -0.06159 0.18380 1.17437 0.81395 0.75046 0.57200 0.91142 0.95345 0.75261 -0.00425 0.16507 0.23988 1.17444 0.81400 0.73091 0.84416 0.91210 0.68905 0.99267 0.13606 0.09421 0.27781 0.51040 0.27321 0.51302 0.27095 0.51022 0.26369 0.51314 0.27162 0.51044 0.27325 0.51022 0.26353 0.51080 0.26499 0.51102 0.26787 0.51094 0.26735 0.50796 0.18431 0.51576 0.24271 0.50909 0.22595 0.50391 0.19865 0.50392 0.19857 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 Cl O O N 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 -0.079187 -0.201305 -0.209721 0.015768 0.118325 0.580795 -0.695017 -0.695288 -0.740445 -0.581678 -0.425046 0.217345 0.297330 -0.328955 -0.665414 0.216394 0.216030 0.226081 0.215239 0.216314 0.226246 0.224206 0.221113 0.221702 0.307732 0.241523 0.264964 0.297439 0.297509 0.00000 -1.90830516e+00 6.19894503e-01 1.43852344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8504 1.5756 0.3656 5.1130 -98.6628 -107.6741 -96.3338 1.1036 0.7183 -0.1183 2.2274 -6.7839 4.5564 1.1036 0.7183 -0.1183 -81.0473 -70.0044 34.3540 -53.9728 -31.4402 17.6844 -2.2577 -36.1137 16.2665 0.2693 -3832.9914 -1870.9092 -314.5443 -305.1279 157.6898 -337.2363 46.2866 144.8108 48.0973 -1050.6059 -683.3302 -357.5451 16.4258 64.1487 -104.5968 0 -1091.8530505 5.339E-9 9.041E-5 1.6560482,-5.043649,3.3876009,0.8204767,0.5340429,-0.0879457 C01 [X(C11H14Cl1N1O2)] -1.9083052 0.6198945 0.1438523 @ -0.000086318 -0.000126812 0.000014368 -0.000043620 -0.000260014 0.000008449 0.000281969 -0.000054369 -0.000023577 -0.000075278 0.000060324 0.000013547 0.000073343 0.000021864 0.000140254 0.000015605 0.000120297 0.000000663 -0.000043797 0.000013390 -0.000125453 -0.000017068 -0.000031209 -0.000036304 0.000004374 -0.000060597 -0.000028474 0.000174362 -0.000088685 -0.000034654 0.000019702 -0.000052038 0.000009502 -0.000394060 0.000381592 0.000023789 0.000083551 -0.000154135 0.000000193 -0.000045335 -0.000035695 -0.000014381 0.000098007 0.000204689 0.000016943 0.000005458 0.000005547 -0.000013221 0.000014766 -0.000030215 0.000024915 -0.000014028 0.000019467 0.000037947 -0.000036334 -0.000047577 0.000017148 0.000010422 0.000007941 -0.000000597 -0.000017595 0.000022112 -0.000028168 0.000010192 0.000011101 -0.000023504 -0.000053772 0.000030989 0.000032498 0.000027191 0.000043648 -0.000027131 -0.000005593 -0.000012219 0.000022936 0.000048077 -0.000001597 -0.000020169 0.000026036 0.000032360 0.000004358 -0.000035190 -0.000014994 -0.000039993 -0.000025067 -0.000005164 0.000048115 213.57619999999991 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000257327 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9952.inp" -scrdir="/scratch/" chk=000257327-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 000257327 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000494 0.000116 0.047357 0.014416 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.859451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.2550432410 186 428 186 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 29 29 29 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 0 213.57619999999991 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.186538 0.000000 4.470232 2.272791 0.000000 4.902374 1.289995 1.297236 0.000000 6.933140 5.111665 6.218678 5.047418 0.000000 5.465125 4.133416 4.839921 3.772857 1.543803 0.000000 7.383670 6.115714 7.103593 5.993701 1.558860 2.526264 0.000000 7.375998 6.142851 7.120171 6.013356 1.559060 2.527991 2.544694 0.000000 7.984402 4.770626 6.380166 5.101662 1.549689 2.568239 2.523529 2.522616 0.000000 5.339458 2.725872 3.634203 2.456319 2.594123 1.408238 3.634933 3.650253 2.906710 0.000000 4.454016 4.964763 5.048379 4.258308 2.575289 1.422581 3.096259 3.083325 3.899785 2.409084 0.000000 4.231961 2.388080 2.387623 1.482016 3.893980 2.459287 4.797706 4.810145 4.320803 1.415590 2.778634 0.000000 2.859910 3.690857 2.840426 2.536975 4.459024 2.915665 5.168576 5.170912 5.269008 2.495582 2.472275 1.427630 0.000000 3.062665 4.790358 4.248613 3.787754 3.883100 2.475026 4.405404 4.396924 5.041221 2.800291 1.407535 2.402874 1.416471 0.000000 1.897158 4.311897 2.612654 3.022634 5.979735 4.436469 6.637940 6.640007 6.749887 3.898562 3.870641 2.589075 1.520807 2.568072 0.000000 8.459726 6.939175 8.099527 6.942428 2.197758 3.492161 1.105697 2.780249 2.745943 4.557869 4.115191 5.805634 6.242308 5.464836 7.724805 0.000000 6.946250 6.678020 7.347887 6.353087 2.221487 2.788366 1.104896 2.809991 3.505740 4.064540 2.811016 5.021372 5.082055 4.077994 6.479035 1.785795 0.000000 7.378102 5.798145 6.814377 5.726517 2.210185 2.790351 1.105337 3.517884 2.784911 3.584835 3.433413 4.662437 5.120838 4.548723 6.525981 1.790996 1.787114 0.000000 6.938551 6.704240 7.365076 6.372868 2.222370 2.790856 2.810932 1.104856 3.505482 4.079400 2.797282 5.034362 5.085284 4.069390 6.481951 3.146617 2.624263 3.833970 0.000000 8.452607 6.962964 8.113866 6.959185 2.196920 3.492751 2.778649 1.105586 2.744470 4.569687 4.104768 5.815571 6.243824 5.457449 7.726222 2.555473 3.144428 3.795295 1.785244 0.000000 7.366253 5.847828 6.845008 5.762668 2.210513 2.793837 3.517899 1.105271 2.782949 3.612233 3.414459 4.685390 5.126088 4.535851 6.530846 3.796490 3.833279 4.383186 1.787266 1.791008 0.000000 8.979054 5.802261 7.478927 6.196006 2.182623 3.516448 2.747806 2.738479 1.104838 4.004236 4.736809 5.419622 6.320993 5.978651 7.816838 2.506055 3.762537 3.123834 3.755755 2.495130 3.108759 0.000000 8.029438 4.350253 6.075680 4.798341 2.214067 2.858546 2.779678 3.507716 1.105745 2.861393 4.216440 4.196451 5.262104 5.213884 6.680940 3.094340 3.814325 2.583589 4.390106 3.764113 3.815310 1.783145 0.000000 8.013448 4.361582 6.074176 4.800312 2.213697 2.851558 3.508287 2.785563 1.105700 2.861627 4.203008 4.192512 5.251513 5.199563 6.669559 3.769676 4.389695 3.813042 3.818620 3.104711 2.588691 1.782850 1.793238 0.000000 6.313783 2.302195 3.879748 2.586743 2.844931 2.188847 3.940458 3.964418 2.536777 1.091601 3.421290 2.146161 3.454281 3.890213 4.735132 4.701257 4.607548 3.800777 4.629302 4.721059 3.843773 3.618498 2.303224 2.316553 0.000000 4.954518 6.037536 6.120197 5.354053 2.774616 2.184462 2.953845 2.926788 4.285220 3.410792 1.095777 3.873988 3.445365 2.154665 4.722557 3.850159 2.334299 3.506786 2.299894 3.828598 3.468594 4.928332 4.729373 4.713938 4.347573 0.000000 2.500925 5.774456 4.932349 4.683642 4.742900 3.456994 5.094415 5.080076 6.016609 3.893087 2.167763 3.397691 2.158726 1.092908 2.754421 6.124022 4.560010 5.281850 4.544277 6.111531 5.259357 6.896716 6.227569 6.210982 4.983120 2.467699 0.000000 2.421424 4.283283 2.414290 3.046683 6.485639 4.963801 7.014212 7.335264 7.146722 4.286810 4.523002 2.947002 2.191251 3.297912 1.098507 8.110740 6.905054 6.731254 7.241601 8.390769 7.298078 8.224654 6.910278 7.128182 5.008239 5.398718 3.510038 0.000000 2.421518 4.284552 2.413939 3.047117 6.484816 4.962884 7.332896 7.021343 7.140093 4.286048 4.522656 2.946622 2.190996 3.297759 1.098481 8.389450 7.242285 7.289135 6.917282 8.117038 6.741302 8.217273 7.129948 6.891820 5.007531 5.398450 3.510422 1.784144 0.000000 C11H14ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:7,8,9,14,11,10,15,13,6,12,5,1,4,2,3/E:(1,2,3)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:29ClO1O1NCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s5;s6;s6;s4s10;s12;s11s13;s1s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7361358 0.3216140 0.2360621 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= 7503 NPrTT= 37484 LenC2= 6794 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1091.42529596622 -1091.33846712921 0.086828837008 -1091.77170925487 -0.433242125659 -1091.66900093561 0.102708319259 -1091.76314238295 -0.094141447331 -1091.83951477562 -0.076372392671 -1091.84983662780 -0.010321852183 -1091.85298761896 -0.003150991161 -1091.85310908594 -0.000121466986 -1091.85311863733 -0.000009551389 -1091.85300731645 0.000111320879 -1091.85300597299 0.000001343469 -1091.85300736770 -0.000001394714 -1091.85300704677 0.000000320932 -1091.85300779290 -0.000000746131 -1091.85300789577 -0.000000102873 -1091.85300789638 -0.000000000608 -1091.85300789641 -0.000000000027 -1091.85300789643 -0.000000000027 -1091.85300790 19 1.087487992340e+03 -4.721732977243e+03 1.464136933766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 4.50D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 7.25D+02 1.07D+01. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 1.53D+00 1.43D-01. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 1.37D-03 4.70D-03. 55 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 1.66D-07 3.49D-05. 11 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 1.65D-11 6.67D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 2.67D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.499 -0.018 166.251 -0.027 0.001 82.919 371.028 -15.303 368.039 -0.181 0.014 128.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.400S 2018-02-23T07:04:14.000+01:00 -100.69517 -18.80744 -18.80652 -14.21817 -9.98546 -9.97201 -9.96450 -9.94267 -9.94022 -9.93669 -9.93618 -9.93345 -9.89910 -9.89909 -9.89736 -9.17398 -6.99958 -6.98628 -6.98584 -1.11657 -0.96017 -0.83001 -0.78299 -0.76641 -0.73706 -0.70475 -0.66030 -0.63405 -0.63123 -0.61987 -0.56826 -0.55476 -0.51444 -0.47869 -0.47697 -0.46490 -0.46219 -0.43600 -0.42338 -0.42184 -0.41042 -0.40635 -0.39409 -0.37017 -0.36656 -0.36376 -0.34647 -0.34370 -0.34122 -0.33346 -0.30717 -0.30692 -0.29849 -0.27662 -0.26825 -0.26407 -0.26035 -0.25895 -0.24583 -0.24392 -0.14415 -0.06408 -0.05531 -0.03575 0.04989 0.06298 0.06467 0.08939 0.09346 0.10204 0.10617 0.10713 0.12745 0.13254 0.13843 0.14659 0.14876 0.14990 0.15986 0.16087 0.16129 0.17581 0.18443 0.19360 0.19589 0.20558 0.22048 0.22191 0.23478 0.23506 0.24643 0.26411 0.26722 0.27576 0.28297 0.28747 0.29453 0.30606 0.32271 0.32922 0.33386 0.34167 0.35137 0.36025 0.37037 0.37887 0.37931 0.38395 0.40115 0.40198 0.42115 0.42447 0.42749 0.44661 0.47163 0.48636 0.49310 0.51255 0.51312 0.51878 0.55227 0.58278 0.59058 0.59281 0.61547 0.62371 0.63528 0.65037 0.67397 0.68627 0.70800 0.71038 0.73973 0.74564 0.77306 0.79600 0.82479 0.85760 0.89736 0.90854 0.92261 0.93825 0.94591 0.95669 0.99750 1.02009 1.03221 1.05297 1.07245 1.07723 1.11356 1.12170 1.12564 1.13241 1.14148 1.15046 1.16150 1.24248 1.24463 1.25771 1.27428 1.30530 1.37722 1.42968 1.47698 1.56755 1.75502 5.89570 5.91976 5.93681 8.74616 22.29210 22.52154 22.55238 22.57371 22.60429 22.61593 22.62543 22.66243 22.69031 22.70814 22.77043 31.33899 41.44783 41.55140 217.63140 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 Cl O O N 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 -0.079246 -0.201297 -0.209711 0.015725 0.118436 0.580895 -0.695067 -0.695343 -0.740566 -0.581438 -0.425387 0.217477 0.297233 -0.328901 -0.665356 0.216402 0.216041 0.226086 0.215251 0.216310 0.226244 0.224264 0.221135 0.221733 0.307654 0.241570 0.264899 0.297443 0.297514 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 Cl O O N C C C C C C C C C C C -0.079246 -0.201297 -0.209711 0.015725 0.118436 0.580895 -0.036538 -0.037539 -0.073434 -0.273784 -0.183817 0.217477 0.297233 -0.064002 -0.070399 0.00000 -1.68793037e+00 -1.09434218e+00 2.74846509e-04 1.94499183e+02 -1.78675922e-02 1.66251287e+02 -2.74045172e-02 1.19832158e-03 8.29194229e+01 -11.2958 -2.9196 -1.7264 -0.0023 0.0008 0.0018 18.4885 33.2747 58.0950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3601 33.1314 58.0687 127.6516 138.9313 159.9773 175.6558 200.3408 233.9161 237.7375 256.2915 264.0584 310.7386 331.3501 336.8683 342.6150 369.6384 405.8231 425.8019 455.8786 506.2454 552.7064 568.8806 653.8372 660.0579 692.4348 710.8365 714.1105 770.6611 811.6882 841.6985 892.1838 915.1584 922.9065 933.5413 940.5485 943.0006 991.1728 1020.0193 1026.0789 1059.8946 1121.6610 1154.5839 1156.2956 1195.1974 1205.5836 1216.4375 1217.4473 1252.7367 1268.2841 1287.7741 1346.7372 1366.9252 1377.9917 1380.0037 1407.9025 1411.5195 1418.3974 1460.0664 1464.8079 1467.5826 1480.0799 1487.4853 1492.0869 1501.2833 1553.0777 1620.4878 2974.9636 2975.5408 2980.5802 3070.7669 3072.3225 3072.8365 3073.9115 3078.1979 3079.6206 3082.4478 3137.7756 3145.3565 3173.1879 3189.2358 7.2140 3.6523 4.8657 5.7033 3.3339 4.1205 8.5957 1.2344 2.0754 3.6377 1.6081 1.9808 1.0437 5.4680 3.4070 2.5267 5.2665 2.7613 3.5150 3.7274 2.9101 6.5721 4.2081 7.2318 5.5314 2.6948 7.6853 7.8875 7.1056 3.3684 1.4074 3.8441 1.7004 1.6541 1.6582 1.4129 1.2159 1.3767 1.4054 1.3830 3.2099 2.4015 1.0764 1.8379 3.2858 3.0176 3.3922 2.2630 1.4573 2.1283 1.6657 3.8591 5.9623 1.1822 1.2522 1.2284 3.7883 1.1914 1.0503 1.0482 1.0809 1.0958 1.0540 1.5713 1.4132 6.8243 6.8527 1.0348 1.0350 1.0361 1.1009 1.0577 1.1003 1.1000 1.0998 1.0994 1.0988 1.0892 1.1079 1.0936 1.0905 0.0014 0.0024 0.0097 0.0548 0.0379 0.0621 0.1563 0.0292 0.0669 0.1211 0.0622 0.0814 0.0594 0.3537 0.2278 0.1747 0.4240 0.2679 0.3755 0.4564 0.4394 1.1829 0.8024 1.8215 1.4199 0.7613 2.2880 2.3699 2.4864 1.3075 0.5874 1.8028 0.8391 0.8301 0.8514 0.7364 0.6371 0.7969 0.8615 0.8579 2.1246 1.7801 0.8454 1.4478 2.7655 2.5841 2.9574 1.9762 1.3475 2.0170 1.6276 4.1239 6.5638 1.3226 1.4050 1.4347 4.4470 1.4122 1.3192 1.3251 1.3716 1.4143 1.3740 2.0611 1.8766 9.6982 10.6024 5.3958 5.3989 5.4233 6.1164 5.8823 6.1212 6.1240 6.1400 6.1433 6.1512 6.3185 6.4576 6.4879 6.5348 0.7168 0.4958 0.0619 0.0247 1.9989 4.2807 6.1446 0.0312 0.8824 0.0895 0.0664 0.0647 0.0182 3.5298 2.0370 0.2018 1.0485 2.3540 0.2605 0.1106 0.2626 17.0775 16.8099 7.1021 19.4172 4.8780 62.4406 3.5131 10.1274 7.7443 14.4180 16.2047 8.7706 11.0274 2.3761 4.5251 1.4923 3.3919 0.9935 0.4420 13.1696 7.3066 0.0004 29.4627 214.0111 5.8418 79.5627 0.4716 12.5258 28.0171 5.6578 25.5183 155.9792 19.0014 21.0728 9.1309 16.4141 8.3301 0.0514 0.6112 2.5558 17.5326 13.6590 10.2341 71.7274 9.0850 1.1806 30.0298 29.3058 16.9683 5.8757 4.6893 0.5752 9.5484 43.0113 44.2216 102.9096 11.1065 0.4901 3.2672 3.7470 17 8 8 7 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 0.00 0.00 0.22 0.00 0.00 0.27 0.00 0.00 -0.38 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.03 -0.13 -0.05 -0.03 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