Gaussian 09 GINC-KIMIK2072 CBGUSER 000229985 EM64L-G09RevD.01 4-Jan-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 241.65249999999986 0 1 AuxInfo=1/0/N:12,13,14,15,5,6,7,8,10,11,16,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,16.1/rA:30ClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29064.inp" -scrdir="/scratch/" chk=000229985.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 000229985 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 35 32 16 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 7 8 5 6 9 7 17 18 8 19 20 21 22 23 24 10 11 25 26 12 13 14 27 15 28 16 29 16 30 1.7252 1.671 1.4383 1.4435 1.4893 1.4918 1.3509 1.5397 1.1093 1.1169 1.5356 1.1144 1.119 1.1059 1.1041 1.1044 1.1058 1.5053 1.5047 1.1243 1.1118 1.4037 1.405 1.3976 1.0889 1.3956 1.0942 1.3962 1.0899 1.3976 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 3 3 3 5 5 21 3 3 3 6 6 23 2 2 4 9 9 9 11 11 25 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 4 10 10 11 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 112.8556 112.0953 124.9004 122.8708 109.3852 112.0756 108.3231 110.6786 109.9487 106.3537 109.3085 108.2948 111.7482 110.739 110.242 106.4692 110.4224 102.4469 109.3555 111.9448 112.0978 110.14 110.6112 109.2957 102.2623 112.1608 112.0135 110.0411 120.946 118.1078 120.9446 113.465 108.9824 110.4779 107.8211 111.9254 103.6269 119.9675 120.1262 119.8877 120.2889 120.4523 119.2538 120.2977 119.9248 119.776 118.7847 120.6322 120.5826 118.8044 120.5879 120.6071 119.0096 119.0596 121.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 4 4 4 9 9 25 25 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 21 22 6 23 24 7 17 18 7 17 18 8 19 20 8 19 20 2 10 2 10 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 11 25 26 11 25 26 12 13 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 14 -58.7234 -178.1008 65.0745 58.7663 -65.1973 178.2089 -55.5993 -178.7379 64.2372 120.2901 -2.8485 -119.8734 55.499 -65.2333 177.8068 -120.4872 118.7804 1.8206 -177.9109 2.5656 -2.4465 178.03 55.7721 169.2238 -66.4275 179.7353 -66.813 57.5357 -63.0606 50.3911 174.7398 -55.529 66.7732 -168.9081 63.7016 -173.9962 -49.6775 -178.7353 -56.4331 67.8856 -110.7663 9.3755 122.6048 68.7704 -171.0877 -57.8584 -133.4469 48.1262 105.7546 -72.6723 -7.584 173.9891 -179.1303 0.0466 -0.6997 178.4773 179.2751 -0.2718 0.847 -178.6999 0.0474 179.8148 -179.1393 0.6281 -0.3366 179.9346 179.211 -0.5178 -179.6618 0.4747 0.5707 -179.2929 179.8062 -0.3303 -0.465 179.3985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 8778 NPrTT= 43154 LenC2= 7796 LenP2D= 25236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00545 0.00584 0.00708 0.00995 0.01505 0.01591 0.02056 0.02068 0.02092 0.02110 0.02127 0.02130 0.02133 0.02144 0.02144 0.03161 0.03421 0.04252 0.04826 0.04916 0.05140 0.05488 0.05738 0.06178 0.06341 0.06400 0.08839 0.08994 0.09059 0.09326 0.10152 0.10869 0.11617 0.11711 0.13260 0.13331 0.15966 0.15996 0.16001 0.16088 0.16616 0.16914 0.18334 0.22005 0.22309 0.22976 0.23547 0.24492 0.25006 0.25233 0.25747 0.27374 0.27764 0.28806 0.30919 0.31276 0.31670 0.31885 0.32131 0.32157 0.32450 0.32527 0.32700 0.32884 0.33053 0.33179 0.33270 0.33545 0.34353 0.34757 0.34836 0.34983 0.37969 0.38392 0.38730 0.41639 0.41750 0.45106 0.45984 0.46256 0.48115 0.51494 0.55646 RFO step: Lambda=-2.42785384D-08. 1 2 3 0.00215406 0.00000199 0.00000000 0.00000144 0.00000062 0.00000062 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.44972 3.25984 2.77399 2.78830 2.80700 2.80737 2.59667 2.92017 2.07618 2.09376 2.90955 2.09317 2.08588 2.08330 2.10155 2.09906 2.08192 2.89594 2.89626 2.08431 2.09366 2.67840 2.68057 2.67192 2.07357 2.66863 2.07127 2.65925 2.06697 2.66180 2.06722 1.91829 1.95205 2.19537 2.13575 1.91689 1.93948 1.89066 1.92815 1.90641 1.88127 1.91778 1.89223 1.88565 1.91771 1.94381 1.90567 1.94109 1.84435 1.92112 1.92900 1.91600 1.91111 1.94411 1.91729 1.84079 1.91740 1.93202 1.91082 2.15484 2.07311 2.05495 1.99323 1.84394 1.93771 1.90709 1.91577 1.85996 2.10409 2.10728 2.07110 2.11557 2.09238 2.07517 2.11081 2.08352 2.08882 2.06962 2.11017 2.10339 2.07475 2.10730 2.10113 2.07849 2.08019 2.12450 -1.01831 -3.11216 1.10911 1.01773 -1.11085 3.11470 -0.97101 -3.10981 1.10989 2.17693 0.03813 -2.02536 0.96927 -1.12682 3.09317 -2.17841 2.00868 -0.05451 3.13703 0.02157 0.00240 -3.11305 0.99432 3.03722 -1.13606 3.13982 -1.10047 1.00943 -1.07690 0.96600 3.07590 -0.98822 1.14030 -3.03048 1.09234 -3.06233 -0.94992 -3.07700 -0.94848 1.16392 -1.86228 0.23401 2.24366 1.25443 -2.93246 -0.92281 -2.44905 0.73379 1.77356 -1.32680 -0.26019 2.92264 -3.10076 0.02947 0.00043 3.13066 3.10349 -0.02947 0.00237 -3.13058 -0.00353 3.13922 -3.13387 0.00889 -0.00198 -3.13873 3.13094 -0.00580 -3.13815 0.00396 0.00228 -3.13879 3.14086 -0.00125 -0.00556 3.13552 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00005 0.00000 -0.00009 -0.00005 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00006 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00009 -0.00019 -0.00001 -0.00001 -0.00003 0.00002 -0.00006 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00021 0.00013 -0.00019 0.00004 0.00011 0.00002 0.00002 -0.00030 0.00006 0.00009 0.00011 0.00003 0.00004 0.00002 -0.00022 0.00003 0.00011 0.00003 -0.00006 -0.00007 0.00003 -0.00004 0.00011 -0.00003 0.00007 -0.00004 -0.00007 -0.00004 -0.00004 0.00001 0.00003 0.00008 -0.00012 -0.00029 0.00006 0.00011 0.00016 0.00008 0.00000 -0.00008 0.00004 0.00002 -0.00006 0.00005 0.00004 -0.00009 0.00005 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0.00129 -0.00011 -0.00002 -0.00007 -0.00030 -0.00021 -0.00026 -0.00047 -0.00038 -0.00043 0.00015 0.00014 0.00003 0.00027 0.00025 0.00015 0.00018 0.00016 0.00006 -0.00141 -0.00136 -0.00150 -0.00144 -0.00139 -0.00153 -0.00027 -0.00028 -0.00013 -0.00014 -0.00038 -0.00039 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 3.44956 3.25986 2.77398 2.78821 2.80700 2.80734 2.59668 2.92014 2.07617 2.09379 2.90956 2.09319 2.08588 2.08330 2.10156 2.09908 2.08193 2.89607 2.89604 2.08432 2.09366 2.67836 2.68059 2.67190 2.07357 2.66861 2.07128 2.65924 2.06696 2.66180 2.06721 1.91805 1.95219 2.19525 2.13572 1.91705 1.93949 1.89087 1.92770 1.90645 1.88133 1.91798 1.89221 1.88562 1.91774 1.94362 1.90568 1.94119 1.84441 1.92102 1.92891 1.91603 1.91110 1.94420 1.91725 1.84089 1.91737 1.93192 1.91080 2.15485 2.07303 2.05502 1.99326 1.84374 1.93750 1.90723 1.91595 1.86001 2.10420 2.10725 2.07102 2.11562 2.09238 2.07513 2.11087 2.08354 2.08875 2.06964 2.11016 2.10338 2.07475 2.10729 2.10114 2.07850 2.08022 2.12446 -1.01855 -3.11239 1.10890 1.01793 -1.11065 3.11488 -0.97030 -3.10864 1.11086 2.17919 0.04084 -2.02284 0.96855 -1.12768 3.09232 -2.18062 2.00633 -0.05685 3.13658 0.02117 0.00366 -3.11175 0.99421 3.03719 -1.13614 3.13952 -1.10068 1.00917 -1.07737 0.96562 3.07547 -0.98806 1.14044 -3.03044 1.09260 -3.06208 -0.94978 -3.07683 -0.94832 1.16398 -1.86369 0.23266 2.24216 1.25299 -2.93385 -0.92434 -2.44932 0.73351 1.77342 -1.32694 -0.26057 2.92225 -3.10079 0.02944 0.00041 3.13065 3.10354 -0.02943 0.00241 -3.13057 -0.00354 3.13924 -3.13388 0.00889 -0.00201 -3.13874 3.13094 -0.00579 -3.13813 0.00398 0.00228 -3.13879 3.14086 -0.00125 -0.00558 3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.006171 0.002154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.249340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 7 8 5 6 9 7 17 18 8 19 20 21 22 23 24 10 11 25 26 12 13 14 27 15 28 16 29 16 30 1.8255 1.725 1.4679 1.4755 1.4854 1.4856 1.3741 1.5453 1.0987 1.108 1.5397 1.1077 1.1038 1.1024 1.1121 1.1108 1.1017 1.5325 1.5326 1.103 1.1079 1.4173 1.4185 1.4139 1.0973 1.4122 1.0961 1.4072 1.0938 1.4086 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 3 3 3 5 5 21 3 3 3 6 6 23 2 2 4 9 9 9 11 11 25 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 4 10 10 11 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 109.9102 111.8442 125.7854 122.3693 109.8298 111.1239 108.3271 110.4748 109.2293 107.789 109.8807 108.4168 108.0397 109.8765 111.3723 109.1866 111.2161 105.6732 110.0722 110.5238 109.7788 109.4986 111.3892 109.8528 105.4695 109.8588 110.6964 109.4822 123.4631 118.7804 117.74 114.2037 105.6498 111.0225 109.2682 109.7654 106.5676 120.5553 120.7382 118.6654 121.2135 119.8848 118.8986 120.9408 119.3769 119.6804 118.5806 120.9038 120.5156 118.8743 120.7392 120.3859 119.0886 119.1864 121.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 4 4 4 9 9 25 25 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 21 22 6 23 24 7 17 18 7 17 18 8 19 20 8 19 20 2 10 2 10 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 11 25 26 11 25 26 12 13 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 1 15 1 15 1 14 1 -58.3446 -178.3136 63.5471 58.3117 -63.6468 178.459 -55.6345 -178.1788 63.5922 124.7289 2.1846 -116.0444 55.5353 -64.5619 177.2256 -124.8138 115.0891 -3.1234 179.7384 1.236 0.1377 -178.3646 56.9704 174.0197 -65.0916 179.8982 -63.0524 57.8363 -61.7017 55.3476 176.2363 -56.6207 65.3344 -173.6336 62.5863 -175.4587 -54.4266 -176.2991 -54.3441 66.688 -106.701 13.4079 128.5524 71.8735 -168.0176 -52.8731 -140.3201 42.0428 101.6172 -76.0199 -14.908 167.4549 -177.6605 1.6883 0.0249 179.3736 177.8168 -1.6883 0.1358 -179.3693 -0.2023 179.8643 -179.5574 0.5093 -0.1137 -179.8359 179.3899 -0.3323 -179.8029 0.2268 0.1308 -179.8395 179.9583 -0.0714 -0.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.65249999999986 AuxInfo=1/0/N:12,13,14,15,5,6,7,8,10,11,16,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,16.1/rA:30ClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.766850 0.000000 8.887365 5.105600 0.000000 6.958743 2.634109 2.844500 0.000000 6.586993 4.052338 2.446451 1.489268 0.000000 8.050644 3.025722 2.450049 1.491798 2.472802 0.000000 7.978554 4.912407 1.438331 2.472028 1.539733 2.883190 0.000000 9.186620 4.129221 1.443545 2.469542 2.879465 1.535643 2.401151 0.000000 6.758380 1.670966 4.089767 1.350883 2.518917 2.497575 3.556859 3.538945 0.000000 6.007634 2.725489 5.010800 2.486410 2.978371 3.883567 4.087148 4.765594 1.505334 0.000000 4.502993 3.725900 5.630760 3.150321 3.266027 4.546493 4.647167 5.592338 2.516760 1.504716 0.000000 3.989477 5.051518 6.077903 4.054799 3.656059 5.496267 4.889001 6.342050 3.683014 2.518859 1.403703 0.000000 3.989274 3.791296 6.246197 3.622575 3.987615 4.758584 5.492935 6.055878 3.005914 2.521977 1.404997 2.431029 0.000000 2.694747 6.131768 7.019425 5.103756 4.601054 6.448427 5.882121 7.373997 4.840363 3.805544 2.429495 1.397565 2.808755 0.000000 2.696624 5.136262 7.163045 4.762961 4.866902 5.826143 6.392241 7.124935 4.342568 3.806077 2.429025 2.808620 1.395604 2.442703 0.000000 1.725155 6.143552 7.492378 5.376725 5.108314 6.568701 6.541859 7.700633 5.081581 4.282480 2.777853 2.404509 2.404306 1.396185 1.397627 0.000000 5.963184 4.346663 3.407817 2.165725 1.109338 3.449105 2.192657 3.891736 2.680816 2.524850 2.618659 2.703877 3.613451 3.722242 4.427850 4.449397 0.000000 6.177204 4.644669 2.739775 2.123990 1.116935 2.743758 2.189024 3.296592 3.217358 3.713357 3.609102 3.920749 4.032866 4.563644 4.657543 4.876398 1.782113 0.000000 7.753355 3.742703 2.758597 2.123904 2.751168 1.114369 3.313429 2.193623 3.192533 4.485507 4.822018 5.714551 4.806984 6.463584 5.669665 6.422288 3.764334 2.549341 0.000000 8.549610 2.483224 3.416697 2.171326 3.454670 1.118992 3.897578 2.190755 2.641547 4.144420 4.931907 6.059702 4.986746 7.038319 6.131263 7.046358 4.316669 3.770341 1.789132 0.000000 8.064177 5.963481 1.994365 3.441873 2.206015 3.839935 1.105899 3.288302 4.527375 4.872232 5.215276 5.189965 6.086611 6.026127 6.814188 6.767386 2.605555 2.495857 4.061710 4.905469 0.000000 8.509971 4.848122 2.083418 2.805408 2.206587 3.332947 1.104145 2.698095 3.580889 3.974464 4.809076 5.050278 5.819768 6.199888 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2.409801 0.000000 6.971349 1.725035 4.193216 1.374097 2.545903 2.506177 3.621531 3.591135 0.000000 6.179244 2.805297 5.095263 2.489354 2.959991 3.889303 4.125658 4.819654 1.532465 0.000000 4.647244 3.795130 5.720655 3.196501 3.295914 4.561585 4.715987 5.651354 2.573570 1.532633 0.000000 4.107973 5.153570 6.264211 4.175280 3.789386 5.588838 5.062961 6.489806 3.791060 2.562513 1.417347 0.000000 4.110418 3.830371 6.270529 3.641688 3.985036 4.723149 5.513313 6.052607 3.039346 2.565826 1.418497 2.439233 0.000000 2.794736 6.238652 7.225204 5.256839 4.777176 6.564726 6.086397 7.539308 4.967804 3.869598 2.466800 1.413917 2.830744 0.000000 2.797212 5.186716 7.226212 4.835731 4.930318 5.834532 6.464510 7.158884 4.412110 3.868325 2.462975 2.824650 1.412178 2.459455 0.000000 1.825512 6.227758 7.640913 5.508603 5.250486 6.647712 6.697258 7.814163 5.192645 4.353801 2.821733 2.425517 2.428863 1.407217 1.408565 0.000000 6.280654 4.408743 3.435780 2.142372 1.098666 3.420759 2.186943 3.878356 2.686664 2.479987 2.669257 2.876733 3.653678 3.950017 4.547269 4.648122 0.000000 6.393069 4.708282 2.751413 2.114007 1.107972 2.722733 2.177911 3.282358 3.214595 3.653654 3.575501 3.991622 3.961568 4.691073 4.660130 4.969789 1.782825 0.000000 7.888490 3.808305 2.771062 2.115099 2.732085 1.107656 3.300330 2.181085 3.177545 4.452820 4.787251 5.760113 4.711608 6.536160 5.621075 6.453712 3.735364 2.524222 0.000000 8.678780 2.508946 3.451551 2.107365 3.399724 1.103799 3.869230 2.197182 2.566184 4.091211 4.891609 6.084254 4.912528 7.087945 6.098883 7.070609 4.233553 3.721053 1.802470 0.000000 8.279753 6.078561 2.060230 3.438127 2.190391 3.864023 1.102434 3.337663 4.556755 4.840938 5.212860 5.286256 6.050855 6.166297 6.834036 6.867380 2.554710 2.491381 4.084664 4.900749 0.000000 8.790963 4.961017 2.124175 2.774701 2.188086 3.305199 1.112094 2.693875 3.619686 4.012797 4.890069 5.240115 5.856574 6.417663 6.930244 7.153673 2.514955 3.098807 3.995339 4.095989 1.808469 0.000000 9.923563 4.133462 2.127001 2.773456 3.304845 2.183191 2.692790 1.110775 3.591387 4.750371 5.830476 6.676332 6.387364 7.857269 7.607166 8.246731 4.119252 3.981895 3.099479 2.504993 3.680624 2.497617 0.000000 10.171482 4.954140 2.063500 3.435295 3.859096 2.187074 3.333428 1.101705 4.518594 5.836688 6.615690 7.491308 6.878143 8.476952 7.931312 8.653221 4.903607 4.062023 2.492800 2.591355 4.112921 3.678643 1.806612 0.000000 6.602290 2.714461 6.004913 3.351568 4.019310 4.616179 5.091270 5.562662 2.115872 1.102971 2.163601 3.151983 2.971546 4.390580 4.259343 4.811624 3.557312 4.732581 5.254527 4.587514 5.851474 4.836824 5.351385 6.546687 0.000000 6.640110 3.595066 4.865275 2.762722 2.822849 4.200974 3.694625 4.807808 2.189540 1.107919 2.173683 2.650062 3.461848 4.059758 4.631896 4.845179 2.126025 3.694085 4.852289 4.562298 4.302767 3.395345 4.622024 5.890371 1.772267 0.000000 4.963293 5.553238 6.219046 4.420579 3.860610 5.882543 4.878184 6.561874 4.097686 2.768050 2.182367 1.097286 3.437420 2.168577 3.921870 3.416843 2.799788 4.253835 6.184933 6.435460 5.009017 4.889487 6.625558 7.615786 3.330789 2.403151 0.000000 4.971677 3.096540 6.223898 3.470991 4.190301 4.316343 5.675196 5.762019 2.753269 2.763567 2.176902 3.432676 1.096071 3.926777 2.174509 3.423587 4.102069 4.198675 4.317157 4.287650 6.361187 6.000395 6.088443 6.497011 3.010901 3.814510 4.344348 0.000000 2.923952 7.254146 7.845714 6.126230 5.463516 7.448136 6.631928 8.307761 5.914551 4.748459 3.459854 2.187266 3.924515 1.093792 3.448056 2.177102 4.562610 5.364706 7.415259 8.041817 6.552881 6.944712 8.614456 9.258351 5.257802 4.750306 2.506073 5.020539 0.000000 2.925267 5.604340 7.850844 5.482139 5.701892 6.286336 7.239787 7.693613 5.079013 4.748337 3.456235 3.918546 2.184063 3.447071 1.093926 2.177047 5.460177 5.320008 5.947175 6.454807 7.637239 7.769556 8.211507 8.364001 5.064597 5.601139 5.015732 2.514085 4.346154 0.000000 0.7263657 0.1985891 0.1753107 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= 193 193 194 194 195 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 43154 LenC2= 7762 LenP2D= 25038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1452.57962488978 -1452.63748516629 -0.057860276508 -1452.76750619456 -0.130021028268 -1452.76983830715 -0.002332112587 -1452.79029389392 -0.020455586771 -1452.79099582376 -0.000701929846 -1452.79108008471 -0.000084260952 -1452.79110751554 -0.000027430830 -1452.79111194558 -0.000004430038 -1452.79134409380 -0.000232148219 -1452.79134470930 -0.000000615504 -1452.79134462746 0.000000081848 -1452.79134477305 -0.000000145591 -1452.79134477620 -0.000000003157 -1452.79134477701 -0.000000000809 -1452.79134477717 -0.000000000161 -1452.79134477712 0.000000000053 -1452.79134478 17 1.448179666083e+03 -5.993160730292e+03 1.807410149250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86321912e-01 1.05455700e+00 -4.84988904e-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 17 16 8 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 0.037732912 0.023213277 0.014758266 -0.000270904 -0.041101996 0.007736413 -0.012373457 0.015044153 0.008033259 -0.009300928 0.020830271 0.003937290 0.007573840 0.004255270 -0.001327936 -0.000272208 -0.007825062 0.009631503 0.001876788 0.011084128 0.000610106 -0.004368385 -0.000145168 0.009289180 0.000514791 -0.004044660 -0.005008588 0.001187758 -0.007271086 -0.021694292 -0.004521422 0.001824221 -0.004775533 -0.000070758 0.001100150 -0.001690754 -0.002736917 -0.006970290 0.004233788 0.001261799 0.005716798 -0.005628861 0.002325421 -0.003721983 0.005485513 -0.018316041 -0.011106433 -0.007111044 -0.004002539 -0.004323787 0.003959026 -0.003755528 -0.002598387 -0.003689912 -0.002190434 0.001472788 -0.004674943 0.005232559 0.008916545 -0.007973140 0.005636805 -0.001659225 -0.005370502 0.003074498 -0.002298261 -0.005935415 0.000885557 -0.006097990 -0.001659083 0.002391677 -0.007785961 -0.000492808 -0.008060541 0.006960085 0.009477295 0.001801354 0.003601112 0.002683901 -0.003274633 0.001179533 -0.003985368 -0.001486781 -0.000694249 0.000131510 0.001663137 0.002538263 -0.000728392 0.001842581 -0.000092055 0.001779521 0.041101996 0.009108904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.80610572325 -1452.80614802707 -0.000042303820 -1452.80614794215 0.000000084916 -1452.80614818390 -0.000000241745 -1452.80614823237 -0.000000048476 -1452.80614825327 -0.000000020897 -1452.80614825372 -0.000000000457 -1452.80614825379 -0.000000000068 -1452.80614825377 0.000000000018 -1452.80614825 9 1.447476890994e+03 -5.950567922489e+03 1.786459221904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706632 -88.033668 -18.780121 -14.063593 -9.990238 -9.974297 -9.965340 -9.959661 -9.958910 -9.944671 -9.937343 -9.929961 -9.928145 -9.927932 -9.927267 -9.922030 -9.185645 -7.635591 -7.011382 -6.997699 -6.997352 -5.659041 -5.652686 -5.645961 -0.956309 -0.897934 -0.816960 -0.775229 -0.738746 -0.728795 -0.698116 -0.692045 -0.645069 -0.634039 -0.605512 -0.572857 -0.568477 -0.541481 -0.510188 -0.475442 -0.457638 -0.448392 -0.443855 -0.438763 -0.430198 -0.423361 -0.409891 -0.395895 -0.393225 -0.388456 -0.379678 -0.370442 -0.352207 -0.348033 -0.342279 -0.336403 -0.327360 -0.306342 -0.301403 -0.289335 -0.277130 -0.272578 -0.247163 -0.228320 -0.224213 -0.196100 -0.174872 -0.069450 -0.059019 -0.053890 -0.018858 0.032166 0.057471 0.063394 0.071546 0.077430 0.088088 0.092867 0.100753 0.102192 0.114516 0.127776 0.134645 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74383 1.22402 0.97456 1.01047 1.08757 0.92810 1.78841 1.79820 1.80093 0.22860 0.22788 0.22761 0.73895 0.86306 0.89843 0.69767 0.88470 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0.87437 0.87615 0.08490 0.21782 0.13456 1.17438 0.81409 0.75324 0.52210 0.86877 0.87987 0.86741 0.07546 0.19997 0.05009 1.17438 0.81408 0.75377 0.52732 0.87538 0.84666 0.89363 0.10022 0.04612 0.17477 1.17451 0.81399 0.75061 0.65360 0.77266 0.86004 0.89743 0.04940 0.07901 0.06640 0.51446 0.23777 0.50960 0.24647 0.51048 0.25549 0.49969 0.24041 0.51418 0.25716 0.51173 0.29355 0.51173 0.28070 0.51433 0.25555 0.50485 0.20920 0.51075 0.26801 0.51544 0.24651 0.51050 0.22364 0.51161 0.23211 0.51123 0.23158 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 Cl S O 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 -0.056622 -0.051589 -0.237000 -0.035390 -0.375214 -0.357982 -0.300362 -0.301957 -0.249268 -0.594525 0.508301 -0.435891 -0.354400 -0.205375 -0.206340 -0.117642 0.247774 0.243937 0.234028 0.259906 0.228655 0.194713 0.207575 0.230123 0.285953 0.221235 0.238042 0.265858 0.256274 0.257184 0.00000 -6.70378690e-01 1.01296488e+00 -5.40025274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7039 2.5747 -1.3726 3.3788 -120.4130 -122.8938 -101.4259 -2.0108 0.5832 -6.8598 -5.5021 -7.9829 13.4850 -2.0108 0.5832 -6.8598 -70.4967 72.0189 5.2278 6.2039 -37.9367 2.6546 -14.4080 9.2158 -7.5792 1.9225 -5977.3939 -1818.1019 -600.6458 -420.3802 154.8194 -580.5286 5.5952 133.6626 16.0101 -1286.6558 -985.2119 -378.1739 -81.8920 46.3334 -157.4482 0 -1452.8061483 6.75E-9 1.482E-5 -4.0906849,-5.935076,10.0257609,-1.4949989,0.4335591,-5.10008 C01 [X(C12H14Cl1N1O1S1)] -0.6703787 1.0129649 -0.5400253 @ -0.000005279 -0.000006769 -0.000009687 -0.000005252 0.000003688 -0.000001257 -0.000004169 0.000004517 0.000000017 -0.000006239 -0.000015251 -0.000004576 0.000012732 -0.000021858 0.000021335 0.000015994 0.000009996 0.000011399 0.000009591 0.000000363 -0.000016366 -0.000003979 0.000014203 -0.000003591 -0.000023551 0.000013161 0.000035053 0.000077389 0.000024786 -0.000006434 -0.000045056 -0.000001194 -0.000029969 -0.000005082 -0.000022911 0.000018265 0.000010713 0.000000784 -0.000000308 0.000020103 0.000001936 0.000004780 0.000003914 -0.000002326 0.000010356 -0.000008869 -0.000003630 -0.000014492 -0.000018549 0.000006043 -0.000016010 0.000003879 0.000016348 -0.000007707 0.000003548 0.000016409 0.000000659 -0.000012484 0.000008875 -0.000001223 0.000004651 0.000003483 -0.000010012 -0.000001618 -0.000004289 0.000000205 -0.000000357 0.000006393 0.000001030 -0.000000280 0.000008648 0.000004356 -0.000010637 -0.000017748 0.000017146 -0.000009553 -0.000023544 0.000001775 0.000003331 -0.000012572 -0.000003483 -0.000003119 0.000002240 0.000007077 0.000000466 -0.000014001 -0.000005913 -0.000002240 0.000004221 -0.000002426 241.65249999999986 AuxInfo=1/0/N:12,13,14,15,5,6,7,8,10,11,16,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,16.1/rA:30ClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000229985 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.65249999999986 0 1 AuxInfo=1/0/N:12,13,14,15,5,6,7,8,10,11,16,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,16.1/rA:30ClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29681.inp" -scrdir="/scratch/" chk=000229985-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 000229985 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 35 32 16 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000162 0.000051 0.076319 0.031278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.8256518943 204 464 204 67 67 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 30 30 30 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 0 241.65249999999986 AuxInfo=1/0/N:12,13,14,15,5,6,7,8,10,11,16,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,16.1/rA:30ClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.939602 0.000000 9.134563 5.292498 0.000000 7.199714 2.734580 2.898120 0.000000 6.844192 4.146312 2.486872 1.485403 0.000000 8.233058 3.126074 2.490931 1.485598 2.460811 0.000000 8.243006 5.052995 1.467930 2.480252 1.545289 2.883989 0.000000 9.400090 4.271047 1.475506 2.476538 2.881179 1.539665 2.409801 0.000000 6.971349 1.725035 4.193216 1.374097 2.545903 2.506177 3.621531 3.591135 0.000000 6.179245 2.805297 5.095264 2.489354 2.959991 3.889303 4.125659 4.819654 1.532465 0.000000 4.647243 3.795129 5.720656 3.196501 3.295914 4.561586 4.715988 5.651355 2.573571 1.532633 0.000000 4.107973 5.153569 6.264211 4.175281 3.789386 5.588838 5.062962 6.489807 3.791060 2.562513 1.417347 0.000000 4.110419 3.830370 6.270529 3.641687 3.985036 4.723149 5.513314 6.052607 3.039347 2.565826 1.418497 2.439232 0.000000 2.794737 6.238651 7.225204 5.256838 4.777176 6.564726 6.086397 7.539309 4.967804 3.869598 2.466800 1.413916 2.830744 0.000000 2.797212 5.186715 7.226212 4.835731 4.930317 5.834532 6.464510 7.158885 4.412111 3.868326 2.462976 2.824651 1.412179 2.459455 0.000000 1.825512 6.227757 7.640913 5.508603 5.250485 6.647712 6.697259 7.814164 5.192645 4.353801 2.821733 2.425517 2.428863 1.407218 1.408564 0.000000 6.280654 4.408742 3.435780 2.142372 1.098666 3.420759 2.186943 3.878356 2.686663 2.479987 2.669257 2.876733 3.653678 3.950017 4.547268 4.648123 0.000000 6.393068 4.708281 2.751414 2.114008 1.107972 2.722733 2.177912 3.282359 3.214595 3.653654 3.575501 3.991622 3.961568 4.691072 4.660129 4.969789 1.782825 0.000000 7.888490 3.808304 2.771062 2.115098 2.732084 1.107655 3.300329 2.181085 3.177545 4.452821 4.787251 5.760113 4.711608 6.536160 5.621075 6.453712 3.735363 2.524221 0.000000 8.678780 2.508946 3.451552 2.107365 3.399724 1.103799 3.869230 2.197183 2.566183 4.091211 4.891608 6.084253 4.912527 7.087944 6.098882 7.070609 4.233552 3.721053 1.802470 0.000000 8.279753 6.078561 2.060230 3.438127 2.190392 3.864024 1.102434 3.337664 4.556756 4.840938 5.212860 5.286256 6.050855 6.166297 6.834036 6.867380 2.554710 2.491382 4.084664 4.900749 0.000000 8.790963 4.961017 2.124175 2.774701 2.188087 3.305199 1.112094 2.693875 3.619685 4.012797 4.890069 5.240115 5.856574 6.417662 6.930243 7.153672 2.514954 3.098808 3.995338 4.095988 1.808469 0.000000 9.923563 4.133461 2.127001 2.773456 3.304845 2.183191 2.692790 1.110774 3.591386 4.750371 5.830476 6.676332 6.387363 7.857268 7.607166 8.246731 4.119252 3.981895 3.099478 2.504993 3.680624 2.497617 0.000000 10.171482 4.954140 2.063500 3.435296 3.859097 2.187074 3.333428 1.101705 4.518594 5.836689 6.615690 7.491309 6.878143 8.476952 7.931312 8.653222 4.903607 4.062024 2.492800 2.591356 4.112921 3.678643 1.806612 0.000000 6.602290 2.714460 6.004913 3.351568 4.019310 4.616179 5.091270 5.562662 2.115872 1.102971 2.163601 3.151983 2.971545 4.390580 4.259343 4.811623 3.557312 4.732581 5.254527 4.587513 5.851474 4.836824 5.351384 6.546688 0.000000 6.640110 3.595066 4.865275 2.762722 2.822849 4.200975 3.694625 4.807809 2.189540 1.107919 2.173682 2.650061 3.461847 4.059757 4.631896 4.845179 2.126025 3.694085 4.852288 4.562298 4.302767 3.395345 4.622024 5.890372 1.772267 0.000000 4.963293 5.553238 6.219046 4.420579 3.860610 5.882543 4.878184 6.561874 4.097686 2.768050 2.182367 1.097286 3.437420 2.168577 3.921870 3.416844 2.799788 4.253834 6.184933 6.435460 5.009016 4.889486 6.625557 7.615786 3.330789 2.403151 0.000000 4.971678 3.096539 6.223899 3.470990 4.190300 4.316343 5.675197 5.762019 2.753269 2.763567 2.176902 3.432676 1.096071 3.926777 2.174510 3.423588 4.102069 4.198675 4.317158 4.287649 6.361187 6.000394 6.088443 6.497012 3.010900 3.814509 4.344348 0.000000 2.923952 7.254146 7.845714 6.126230 5.463516 7.448136 6.631929 8.307762 5.914552 4.748459 3.459854 2.187266 3.924515 1.093793 3.448056 2.177102 4.562611 5.364706 7.415259 8.041817 6.552882 6.944712 8.614456 9.258352 5.257802 4.750306 2.506073 5.020539 0.000000 2.925266 5.604340 7.850844 5.482138 5.701891 6.286335 7.239787 7.693613 5.079013 4.748336 3.456235 3.918546 2.184063 3.447070 1.093925 2.177046 5.460177 5.320008 5.947175 6.454806 7.637239 7.769555 8.211507 8.364001 5.064596 5.601137 5.015731 2.514086 4.346154 0.000000 C12H14ClNOS 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 0 241.65249999999986 AuxInfo=1/0/N:12,13,14,15,5,6,7,8,10,11,16,9,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,16.1/rA:30ClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s9;s10;s11;s11;s12;s13;s1s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7263657 0.1985891 0.1753107 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= 8778 NPrTT= 43154 LenC2= 7762 LenP2D= 25038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1452.61010428578 -1452.66052310628 -0.050418820498 -1452.78246576089 -0.121942654610 -1452.78235889710 0.000106863781 -1452.80414277014 -0.021783873036 -1452.80600495051 -0.001862180368 -1452.80626142521 -0.000256474705 -1452.80628262775 -0.000021202538 -1452.80628918185 -0.000006554096 -1452.80627707187 0.000012109981 -1452.80627741035 -0.000000338485 -1452.80627724108 0.000000169268 -1452.80627754433 -0.000000303244 -1452.80627758258 -0.000000038249 -1452.80627758400 -0.000000001424 -1452.80627758408 -0.000000000083 -1452.80627758415 -0.000000000070 -1452.80627758411 0.000000000045 -1452.80627758 18 1.447476274082e+03 -5.950567113448e+03 1.786458909888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 3.77D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 1.60D+02 2.98D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 4.47D-01 1.16D-01. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 4.46D-04 2.89D-03. 65 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 8.50D-08 3.16D-05. 6 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 8.94D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 2.14D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.172 -19.515 161.472 -5.887 -12.745 127.749 302.561 -56.390 349.590 -18.959 -40.983 245.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1781.700S Thu Jan 4 23:21:27 2018 -100.70663 -88.03367 -18.78013 -14.06359 -9.99023 -9.97431 -9.96534 -9.95967 -9.95891 -9.94468 -9.93736 -9.92997 -9.92816 -9.92794 -9.92727 -9.92205 -9.18565 -7.63559 -7.01138 -6.99770 -6.99735 -5.65904 -5.65268 -5.64596 -0.95631 -0.89793 -0.81698 -0.77524 -0.73875 -0.72880 -0.69811 -0.69205 -0.64507 -0.63404 -0.60551 -0.57286 -0.56848 -0.54149 -0.51019 -0.47547 -0.45764 -0.44840 -0.44386 -0.43876 -0.43020 -0.42336 -0.40989 -0.39589 -0.39322 -0.38846 -0.37968 -0.37044 -0.35221 -0.34804 -0.34228 -0.33641 -0.32736 -0.30634 -0.30140 -0.28934 -0.27713 -0.27258 -0.24716 -0.22832 -0.22421 -0.19610 -0.17488 -0.06945 -0.05902 -0.05389 -0.01887 0.03217 0.05747 0.06339 0.07153 0.07742 0.08806 0.09287 0.10073 0.10219 0.11451 0.12778 0.13465 0.13588 0.13872 0.14420 0.14731 0.15425 0.16208 0.16384 0.17421 0.18079 0.18957 0.19706 0.20051 0.20227 0.21435 0.22936 0.24287 0.25906 0.26481 0.27490 0.28398 0.29069 0.29455 0.30399 0.31108 0.31345 0.32823 0.33517 0.33691 0.34272 0.34925 0.35599 0.36393 0.36743 0.37071 0.38520 0.39241 0.40662 0.40940 0.42296 0.43280 0.43885 0.44674 0.45855 0.46958 0.47876 0.49378 0.50431 0.51469 0.52481 0.55044 0.57691 0.58942 0.60824 0.62143 0.62401 0.63399 0.66185 0.66626 0.68474 0.69427 0.70901 0.72862 0.74043 0.77080 0.78316 0.84461 0.85774 0.88061 0.88256 0.90024 0.90962 0.93514 0.94292 0.97120 0.97487 0.98153 0.99102 1.01624 1.03047 1.04151 1.06720 1.07331 1.09446 1.11451 1.13641 1.14177 1.16584 1.17733 1.18591 1.23146 1.28081 1.34311 1.39220 1.40731 1.46213 1.48344 1.67901 5.15657 5.19132 5.21162 5.87143 5.90207 5.90680 7.42252 8.79689 22.27291 22.43477 22.47929 22.50777 22.52824 22.55664 22.58222 22.61045 22.63485 22.66057 22.68079 22.76049 31.47884 41.49977 191.65991 217.69772 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 Cl S O 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 -0.056614 -0.051600 -0.237026 -0.035253 -0.375324 -0.358117 -0.300320 -0.301963 -0.249449 -0.594245 0.508101 -0.435862 -0.354438 -0.205328 -0.206272 -0.117699 0.247815 0.243970 0.234077 0.259951 0.228645 0.194720 0.207568 0.230124 0.285943 0.221217 0.238050 0.265865 0.256285 0.257178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S O N C C C C C C C C C C C C -0.056614 -0.051600 -0.237026 -0.035253 0.116462 0.135911 0.123045 0.135729 -0.249449 -0.087085 0.508101 -0.197812 -0.088573 0.050957 0.050906 -0.117699 0.00000 -3.83223222e-01 -1.13435219e+00 5.77799511e-01 1.98172127e+02 -1.95147531e+01 1.61471837e+02 -5.88723002e+00 -1.27450561e+01 1.27749481e+02 -6.2777 -3.2345 -0.0027 -0.0025 0.0011 7.3136 19.6419 34.2039 50.7118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6104 34.0366 50.6815 56.9368 85.3813 112.5039 176.0512 201.7837 270.8294 281.3616 292.8282 315.0328 352.2876 385.6215 402.0338 410.1769 415.3963 455.5477 475.0800 494.9132 533.9782 588.5987 624.8641 647.6946 685.7723 726.4126 792.6147 794.2286 824.8639 827.7843 834.9197 838.7210 901.2779 938.3348 960.2025 977.9012 999.9368 1009.6384 1022.7374 1044.3584 1069.5946 1072.2556 1094.3398 1107.1784 1113.4741 1159.7562 1184.7769 1188.1735 1197.0925 1205.5955 1250.0137 1259.3545 1274.6814 1290.1164 1304.7679 1327.1329 1342.0885 1349.6644 1370.0252 1373.8716 1396.4177 1440.6336 1443.5207 1448.7086 1455.8900 1463.7206 1474.1035 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