Gaussian 09 GINC-KIMIK2021 CBGUSER 000232950 EM64L-G09RevD.01 15-Dec-2017 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 369.16109999999975 0 1 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9238.inp" -scrdir="/scratch/" chk=000232950.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232950 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 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 20 22 9 12 11 14 11 13 28 8 14 31 19 34 10 11 25 14 26 27 13 15 16 17 29 18 30 18 32 33 20 21 22 23 35 24 24 36 37 1.7114 1.717 1.8187 1.7473 1.2153 1.2131 1.4115 1.423 1.0276 1.4094 1.4115 1.0203 1.4443 1.0444 1.5193 1.5179 1.1191 1.5157 1.1168 1.1209 1.406 1.3955 1.4093 1.3971 1.0923 1.3949 1.0882 1.4012 1.0888 1.0913 1.4132 1.4077 1.3979 1.3959 1.0888 1.3958 1.3982 1.0911 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 11 11 13 8 8 14 7 7 19 3 3 3 10 10 11 9 9 9 14 14 26 4 4 6 3 3 13 6 6 12 5 5 7 12 12 17 13 13 18 15 15 18 16 16 17 8 8 20 1 1 19 19 19 23 2 2 20 21 21 24 22 22 23 3 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 28 28 14 31 31 19 34 34 10 11 25 11 25 25 14 26 27 26 27 27 6 9 9 13 15 15 12 16 16 7 10 10 17 29 29 18 30 30 18 32 32 17 33 33 20 21 21 19 22 22 23 35 35 20 24 24 24 36 36 23 37 37 100.3487 126.4074 116.2344 117.2571 122.7803 112.844 124.2312 116.3572 109.5028 112.072 106.4462 109.0792 110.2369 111.0993 111.551 108.4026 113.2622 110.1503 110.8023 111.0628 107.8322 103.2504 117.964 124.2877 117.636 120.0026 119.1976 120.6988 120.9645 119.3735 119.6615 120.3842 124.7238 114.763 119.4991 120.3921 120.108 119.2402 120.6441 120.1156 120.079 119.9688 119.9522 120.8191 119.4924 119.6884 117.7373 123.1751 118.768 120.8793 119.2735 119.8467 120.3769 120.3693 119.2479 119.2395 119.4054 121.3551 120.9935 119.5053 119.501 118.6565 120.4423 120.9009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 9 9 13 13 28 28 11 11 28 28 14 14 31 31 8 8 31 31 7 7 34 34 3 3 3 11 11 11 25 25 25 3 3 10 10 25 25 9 9 26 26 27 27 3 3 15 15 3 3 13 13 6 6 12 12 12 12 29 29 13 13 30 30 15 15 32 32 8 8 21 21 8 8 20 20 1 1 19 19 19 19 35 35 2 2 20 20 21 21 36 36 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 11 11 11 11 13 13 13 13 8 8 8 8 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 25 13 15 4 9 4 9 12 16 12 16 19 34 19 34 5 10 5 10 20 21 20 21 14 26 27 14 26 27 14 26 27 4 6 4 6 4 6 5 7 5 7 5 7 6 16 6 16 17 29 17 29 18 30 18 30 18 32 18 32 17 33 17 33 16 33 16 33 1 22 1 22 23 35 23 35 2 24 2 24 24 36 24 36 23 37 23 37 22 37 22 37 -173.7707 -53.8197 65.0964 35.3405 -148.2874 174.5706 -9.1166 -1.6535 174.6592 -15.6267 164.6247 160.5633 -19.1853 -83.3619 44.9816 92.4351 -139.2214 -2.8568 -178.9189 -178.1709 5.767 170.1804 -16.4016 43.0983 -143.4837 -62.9814 171.958 58.3434 178.3846 53.3241 -60.2906 57.3069 -67.7537 178.6317 -138.4007 45.5415 -21.3643 162.5779 101.5458 -74.5121 115.2768 -68.8567 -120.1561 55.7105 -7.7045 168.162 -3.5588 176.1891 -179.8756 -0.1278 -175.8843 3.7821 0.4619 -179.8717 179.4477 -0.4375 -0.3042 179.8106 -0.3631 179.6102 179.9695 -0.0571 0.404 -179.6785 -179.7101 0.2074 -0.0707 -179.988 179.9559 0.0386 -6.6823 173.0462 179.6013 -0.6701 -172.7919 8.0933 0.5619 -178.553 -0.0272 -179.9308 -179.7601 0.3362 -0.1125 -179.9513 179.0123 -0.8266 -179.7851 0.021 0.1184 179.9245 -0.2317 179.9632 179.6071 -0.198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 13394 LenP2D= 40640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.32D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00392 0.00594 0.00874 0.01046 0.01122 0.01448 0.01482 0.01530 0.01599 0.01711 0.01748 0.01854 0.01905 0.01963 0.02026 0.02052 0.02064 0.02095 0.02097 0.02099 0.02118 0.02124 0.02126 0.02130 0.02134 0.02135 0.02138 0.03312 0.03713 0.04292 0.04963 0.05086 0.05409 0.08474 0.09518 0.12998 0.14923 0.15589 0.15857 0.15918 0.15999 0.16000 0.16001 0.16002 0.16004 0.16022 0.16204 0.19684 0.21327 0.21742 0.22012 0.22127 0.22181 0.22387 0.22637 0.23128 0.23758 0.24114 0.24624 0.24712 0.24854 0.24952 0.24994 0.25607 0.25987 0.27680 0.28433 0.30139 0.30593 0.31125 0.31401 0.31645 0.31844 0.32014 0.34103 0.34561 0.34669 0.34694 0.34928 0.34949 0.34965 0.35047 0.38468 0.39679 0.40627 0.41087 0.41529 0.41891 0.42167 0.42897 0.43075 0.43378 0.43923 0.44358 0.44654 0.45146 0.45571 0.46006 0.46185 0.46259 0.47640 0.50332 0.91757 0.97773 RFO step: Lambda=-3.98638025D-07. 1 2 3 0.00223539 0.00000356 0.00000000 0.00000280 0.00000224 0.00000224 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.44227 3.42714 3.60712 3.45911 2.39169 2.37651 2.62977 2.68726 1.93695 2.63648 2.65755 1.93417 2.66434 1.93563 2.91225 2.90486 2.09247 2.89695 2.09060 2.08249 2.68729 2.66865 2.67921 2.66943 2.06962 2.66375 2.07253 2.67305 2.06826 2.06881 2.69157 2.68316 2.65832 2.66065 2.06620 2.66461 2.66881 2.06884 2.06483 1.67942 2.23984 1.99101 2.05196 2.13449 2.03236 2.11001 2.10309 2.02825 2.04914 1.90515 1.92733 1.84864 1.94095 1.94912 1.89061 1.98618 1.88218 1.91659 1.93770 1.87382 1.86375 2.11223 2.13918 2.03067 2.09566 2.09320 2.09280 2.11422 2.08320 2.08491 2.13035 2.16640 1.98630 2.10085 2.08276 2.09955 2.10059 2.08405 2.09854 2.09089 2.09129 2.10099 2.09612 2.08838 2.09867 2.08161 2.13496 2.06600 2.06347 2.11458 2.10508 2.09958 2.07916 2.10406 2.10374 2.06816 2.11128 2.11675 2.08463 2.08178 2.06762 2.09307 2.12247 -3.09305 -0.95413 1.08915 0.59620 -2.60475 3.12243 -0.06858 -0.04984 3.04234 -0.39536 2.79089 2.77783 -0.31910 -1.48398 1.17419 1.77728 -1.84773 -0.00100 -3.12549 3.01570 -0.10878 3.01244 -0.16775 0.35985 -2.82034 -1.16210 2.96335 0.93872 2.99035 0.83261 -1.19201 0.87607 -1.28167 2.97689 -2.39718 0.79466 -0.27936 2.91248 1.86886 -1.22248 2.02162 -1.13749 -2.13427 0.98981 -0.10309 3.02099 -0.00922 3.08767 -3.09147 0.00542 -3.07076 0.06419 0.01157 -3.13666 3.07933 -0.05933 -0.01835 3.12617 -0.01570 3.13317 3.13260 -0.00172 0.01432 -3.13351 -3.13022 0.00513 0.00274 -3.13257 3.13702 0.00170 -0.05356 3.09891 3.12511 -0.00561 -3.09426 0.07693 0.00906 -3.10293 0.01013 -3.13444 3.14053 -0.00405 -0.00301 -3.13688 3.10856 -0.02532 -3.13441 -0.00035 0.01011 -3.13902 -0.00661 -3.14053 3.12728 -0.00664 0.00009 0.00009 -0.00002 0.00006 0.00001 0.00017 -0.00003 0.00004 -0.00002 0.00004 -0.00017 0.00002 -0.00005 0.00003 -0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00008 -0.00005 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00012 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00007 0.00007 0.00000 0.00005 -0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00005 0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00011 0.00010 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00042 0.00047 -0.00001 0.00041 0.00018 0.00026 -0.00025 -0.00005 0.00004 -0.00007 -0.00035 -0.00002 -0.00005 -0.00002 0.00003 0.00014 0.00009 -0.00001 -0.00008 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00009 -0.00001 -0.00012 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00012 0.00003 0.00002 -0.00007 0.00024 -0.00009 0.00013 0.00014 -0.00019 0.00007 0.00015 0.00032 -0.00011 -0.00015 0.00012 -0.00032 -0.00023 -0.00013 -0.00015 0.00005 -0.00004 0.00055 0.00009 -0.00020 0.00007 0.00011 -0.00014 0.00002 0.00005 0.00000 -0.00006 0.00012 -0.00024 0.00012 0.00002 0.00000 -0.00001 0.00007 -0.00009 0.00002 0.00000 -0.00007 0.00007 -0.00005 -0.00001 0.00006 -0.00012 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0.00127 0.00104 -0.00158 -0.00181 0.00154 0.00130 0.00146 0.00164 0.00140 0.00156 0.00177 0.00154 0.00169 -0.00032 -0.00024 -0.00028 -0.00021 -0.00042 -0.00035 -0.00239 -0.00275 -0.00214 -0.00250 -0.00232 -0.00268 -0.00011 0.00006 -0.00013 0.00004 -0.00015 -0.00005 -0.00012 -0.00002 0.00025 0.00018 0.00009 0.00002 0.00008 0.00013 -0.00002 0.00003 -0.00012 -0.00012 -0.00005 -0.00005 0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00019 0.00028 0.00003 0.00002 0.00026 -0.00020 0.00004 -0.00020 -0.00005 0.00005 0.00020 0.00013 0.00012 -0.00011 -0.00012 -0.00012 0.00005 -0.00027 -0.00010 0.00011 -0.00007 0.00012 -0.00006 0.00049 0.00049 -0.00008 0.00038 0.00012 0.00024 -0.00018 0.00004 -0.00001 -0.00009 -0.00047 0.00002 -0.00023 -0.00003 0.00012 -0.00002 0.00012 0.00008 -0.00010 -0.00005 -0.00017 -0.00008 0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00006 0.00000 -0.00025 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00004 -0.00017 0.00027 -0.00013 0.00057 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0.00006 0.00002 -0.00001 -0.00014 -0.00009 -0.00005 -0.00001 0.00005 0.00000 0.00007 0.00003 -0.00007 -0.00024 0.00012 -0.00005 0.00011 0.00052 -0.00007 0.00033 -0.00009 -0.00002 0.00008 0.00016 0.00009 0.00009 -0.00031 -0.00031 -0.00006 0.00006 -0.00014 -0.00001 0.00001 -0.00011 0.00002 -0.00011 3.44277 3.42764 3.60704 3.45949 2.39181 2.37675 2.62959 2.68730 1.93694 2.63639 2.65708 1.93419 2.66411 1.93560 2.91237 2.90485 2.09259 2.89703 2.09049 2.08244 2.68712 2.66857 2.67924 2.66943 2.06960 2.66371 2.07252 2.67301 2.06825 2.06879 2.69163 2.68316 2.65807 2.66064 2.06622 2.66457 2.66882 2.06883 2.06479 1.67939 2.23967 1.99128 2.05183 2.13506 2.03234 2.11001 2.10369 2.02859 2.04948 1.90541 1.92753 1.84870 1.94076 1.94917 1.89024 1.98593 1.88219 1.91642 1.93786 1.87374 1.86412 2.11221 2.13884 2.03099 2.09572 2.09297 2.09297 2.11432 2.08322 2.08479 2.13053 2.16594 1.98658 2.10078 2.08286 2.09953 2.10063 2.08403 2.09852 2.09086 2.09126 2.10104 2.09613 2.08835 2.09869 2.08181 2.13494 2.06580 2.06340 2.11454 2.10519 2.09962 2.07938 2.10379 2.10374 2.06801 2.11143 2.11686 2.08454 2.08176 2.06740 2.09315 2.12261 -3.09261 -0.95362 1.08935 0.59613 -2.60488 3.12360 -0.06801 -0.04980 3.04178 -0.39549 2.79072 2.77885 -0.31812 -1.48091 1.18015 1.77511 -1.84701 -0.00218 -3.12650 3.01999 -0.10432 3.01368 -0.16670 0.35816 -2.82222 -1.15868 2.96672 0.94175 2.99347 0.83568 -1.18929 0.87975 -1.27803 2.98018 -2.39841 0.79403 -0.28025 2.91219 1.86767 -1.22307 2.01798 -1.14130 -2.13796 0.98595 -0.10629 3.01761 -0.00931 3.08762 -3.09150 0.00544 -3.07082 0.06419 0.01146 -3.13672 3.07949 -0.05926 -0.01825 3.12618 -0.01562 3.13322 3.13262 -0.00172 0.01419 -3.13360 -3.13027 0.00512 0.00279 -3.13257 3.13709 0.00173 -0.05362 3.09868 3.12522 -0.00566 -3.09415 0.07745 0.00899 -3.10260 0.01005 -3.13446 3.14061 -0.00389 -0.00291 -3.13680 3.10825 -0.02564 -3.13447 -0.00030 0.00997 -3.13904 -0.00660 -3.14064 3.12730 -0.00674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000032 0.008868 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.227098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 20 22 9 12 11 14 11 13 28 8 14 31 19 34 10 11 25 14 26 27 13 15 16 17 29 18 30 18 32 33 20 21 22 23 35 24 24 36 37 1.8216 1.8136 1.9088 1.8305 1.2656 1.2576 1.3916 1.422 1.025 1.3952 1.4063 1.0235 1.4099 1.0243 1.5411 1.5372 1.1073 1.533 1.1063 1.102 1.4221 1.4122 1.4178 1.4126 1.0952 1.4096 1.0967 1.4145 1.0945 1.0948 1.4243 1.4199 1.4067 1.408 1.0934 1.4101 1.4123 1.0948 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 11 11 13 8 8 14 7 7 19 3 3 3 10 10 11 9 9 9 14 14 26 4 4 6 3 3 13 6 6 12 5 5 7 12 12 17 13 13 18 15 15 18 16 16 17 8 8 20 1 1 19 19 19 23 2 2 20 21 21 24 22 22 23 3 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 13 28 28 14 31 31 19 34 34 10 11 25 11 25 25 14 26 27 26 27 27 6 9 9 13 15 15 12 16 16 7 10 10 17 29 29 18 30 30 18 32 32 17 33 33 20 21 21 19 22 22 23 35 35 20 24 24 24 36 36 23 37 37 96.2237 128.3335 114.0762 117.5685 122.2972 116.4459 120.8948 120.4982 116.2104 117.4073 109.157 110.428 105.9195 111.2081 111.6765 108.3237 113.7996 107.8407 109.8124 111.0219 107.3619 106.7851 121.0216 122.5658 116.3488 120.0727 119.9313 119.9087 121.1359 119.3585 119.4566 122.06 124.1257 113.8064 120.3699 119.3334 120.2955 120.3551 119.4074 120.2373 119.7989 119.8219 120.3779 120.099 119.6552 120.2449 119.2674 122.324 118.3728 118.228 121.1567 120.6123 120.297 119.1272 120.5538 120.5355 118.4967 120.9675 121.2809 119.4404 119.2772 118.4658 119.9241 121.6086 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 9 9 13 13 28 28 11 11 28 28 14 14 31 31 8 8 31 31 7 7 34 34 3 3 3 11 11 11 25 25 25 3 3 10 10 25 25 9 9 26 26 27 27 3 3 15 15 3 3 13 13 6 6 12 12 12 12 29 29 13 13 30 30 15 15 32 32 8 8 21 21 8 8 20 20 1 1 19 19 19 19 35 35 2 2 20 20 21 21 36 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 11 11 11 11 13 13 13 13 8 8 8 8 14 14 14 14 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 25 13 15 4 9 4 9 12 16 12 16 19 34 19 34 5 10 5 10 20 21 20 21 14 26 27 14 26 27 14 26 27 4 6 4 6 4 6 5 7 5 7 5 7 6 16 6 16 17 29 17 29 18 30 18 30 18 32 18 32 17 33 17 33 16 33 16 33 1 22 1 22 23 35 23 35 2 24 2 24 24 36 24 36 23 37 23 37 22 37 22 -177.2187 -54.6676 62.4035 34.1597 -149.2411 178.902 -3.9291 -2.8557 174.3131 -22.6527 159.9064 159.1577 -18.2832 -85.0255 67.2764 101.8307 -105.8674 -0.0575 -179.0772 172.7871 -6.2326 172.6 -9.6116 20.6177 -161.5938 -66.5832 169.7873 53.7849 171.3346 47.7051 -68.2974 50.1952 -73.4343 170.5633 -137.3481 45.5308 -16.0061 166.8728 107.078 -70.0431 115.8304 -65.1732 -122.2846 56.7118 -5.9064 173.09 -0.5281 176.9103 -177.1281 0.3104 -175.9417 3.6776 0.6631 -179.7176 176.4328 -3.3994 -1.0516 179.1162 -0.8995 179.5174 179.4848 -0.0983 0.8207 -179.5367 -179.3485 0.2941 0.1571 -179.4833 179.7379 0.0974 -3.0685 177.5547 179.0555 -0.3213 -177.2883 4.4078 0.519 -177.7849 0.5807 -179.5902 179.9391 -0.2318 -0.1722 -179.7302 178.1073 -1.4508 -179.5882 -0.0203 0.5792 -179.8529 -0.3789 -179.9391 179.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.16109999999975 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073431 0.000000 7.379221 8.361647 0.000000 9.256782 11.032556 3.790417 0.000000 4.825233 6.775986 3.525982 5.201604 0.000000 9.689991 10.871916 3.027273 2.253439 5.849816 0.000000 4.361494 6.385669 3.908690 4.922314 2.279438 5.550818 0.000000 2.974150 5.130458 4.922987 6.331356 2.792127 6.851510 1.409448 0.000000 7.266832 8.737024 1.818724 2.420635 3.465297 2.506810 3.102865 4.419675 0.000000 6.590818 8.495851 2.679669 2.815338 2.421455 3.788300 2.466104 3.801656 1.519298 0.000000 8.734821 10.241078 2.723357 1.215287 4.763218 1.411499 4.465317 5.836717 1.517929 2.504549 0.000000 8.644900 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 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0.04469 0.01294 0.25841 1.17429 0.81410 0.75011 0.50696 0.93638 0.90694 0.80576 0.15905 0.01215 0.26088 1.17434 0.81391 0.74945 0.60456 0.81468 0.94511 0.85011 -0.03558 -0.05157 0.23965 1.17438 0.81412 0.75606 0.51018 0.92575 0.93283 0.76249 0.03634 0.06339 0.23575 1.17432 0.81411 0.75034 0.50638 0.90882 0.93188 0.79891 0.01050 0.13320 0.22652 0.50462 0.19462 0.49843 0.22687 0.49635 0.22713 0.48640 0.18139 0.51456 0.23061 0.51728 0.23990 0.49438 0.18817 0.51761 0.24244 0.51699 0.24685 0.48318 0.19885 0.51508 0.23570 0.51690 0.25042 0.51344 0.22823 -4.8403 -3.1969 3.0569 6.5570 -163.0472 -154.8126 -166.0083 10.7493 -3.5697 4.8540 -1.7578 6.4768 -4.7189 10.7493 -3.5697 4.8540 -411.6145 -66.3845 8.3340 -44.3960 -42.3127 22.5605 -79.3940 -0.3607 -7.1556 13.5633 -13102.7037 -3229.9193 -556.3494 282.5735 -364.1846 213.7390 -38.7839 -107.5145 -19.2288 -2769.2440 -2378.8326 -693.3858 -87.4732 9.0619 -25.6333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.16109999999975 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.270631 0.000000 7.704286 8.737151 0.000000 9.213565 11.204592 3.932587 0.000000 4.948704 6.931662 3.739664 5.270521 0.000000 9.722113 11.090008 3.096436 2.313827 5.960719 0.000000 4.374887 6.519888 4.043100 4.858400 2.331696 5.468067 0.000000 2.999655 5.244452 5.055179 6.252887 2.821591 6.761048 1.395164 0.000000 7.345243 8.954422 1.908805 2.461539 3.540219 2.489663 3.087469 4.396202 0.000000 6.637307 8.673410 2.819425 2.821632 2.468758 3.803380 2.463382 3.787041 1.541095 0.000000 8.771407 10.457140 2.838084 1.265630 4.875003 1.391616 4.422872 5.785898 1.537187 2.540057 0.000000 8.914461 9.629650 1.830483 4.303374 5.461745 2.477029 5.239739 6.238380 2.784203 4.189265 3.056799 0.000000 9.743872 10.693244 2.825182 3.660689 6.243514 1.422039 5.761989 6.906134 2.968683 4.466423 2.532510 1.422051 0.000000 5.163831 7.237239 3.312213 4.320723 1.257593 5.055717 1.406316 2.453750 2.575225 1.533001 3.920587 4.843511 5.435644 0.000000 9.331032 9.561623 2.815061 5.709321 6.306916 3.760895 6.115026 6.907636 4.075359 5.416208 4.460782 1.412191 2.453400 5.824813 0.000000 10.854859 11.589562 4.142358 4.744486 7.617881 2.451366 6.989154 8.073445 4.331685 5.846020 3.759533 2.452603 1.417776 6.788550 2.823435 0.000000 10.495671 10.567691 4.135068 6.454669 7.670844 4.256323 7.289498 8.083187 5.154992 6.599959 5.253719 2.450890 2.835507 7.106432 1.412602 2.446973 0.000000 11.202860 11.537462 4.658436 6.047526 8.242520 3.744143 7.669752 8.604266 5.255421 6.777988 4.968131 2.829614 2.452948 7.519570 2.445873 1.409596 1.414517 0.000000 2.793044 4.134694 5.132229 7.085669 3.428645 7.177151 2.435351 1.409909 4.926165 4.628494 6.405258 6.173914 7.040578 3.290931 6.561403 8.112021 7.710550 8.414461 0.000000 1.821573 2.803615 6.434626 8.481448 4.421792 8.593150 3.724465 2.445412 6.338655 5.956211 7.824817 7.477138 8.406279 4.530312 7.731759 9.438748 8.854731 9.645603 1.424315 0.000000 4.112346 4.629134 4.331315 6.823212 3.782207 6.469809 2.884211 2.478850 4.470531 4.600817 5.936016 5.118991 6.092461 3.532849 5.314037 7.064226 6.417590 7.211148 1.419865 2.442693 0.000000 2.819311 1.813566 6.977920 9.456257 5.447071 9.278313 4.892869 3.736628 7.173581 6.991457 8.670035 7.848815 8.888762 5.619739 7.851397 9.807546 8.891296 9.813981 2.459294 1.406722 2.815659 0.000000 4.628645 4.090557 5.119448 8.013725 4.946373 7.370352 4.291023 3.756131 5.603982 5.888395 7.025475 5.665970 6.759391 4.857350 5.506035 7.567149 6.487037 7.453064 2.452629 2.807273 1.407957 2.425096 0.000000 4.137022 2.778023 6.427822 9.268597 5.689493 8.752600 5.140427 4.266418 6.879751 6.983084 8.338604 7.064143 8.170301 5.775993 6.860431 8.971547 7.812135 8.816868 2.857620 2.451203 2.458002 1.410052 1.412275 0.000000 6.931546 8.432428 2.455418 3.080313 3.888758 2.833719 2.764529 3.978952 1.107286 2.204915 2.158533 2.909067 3.074473 2.788650 4.030015 4.269768 5.008333 5.103489 4.420319 5.842057 3.897464 6.637915 5.024089 6.312204 0.000000 6.910820 9.216122 3.792077 2.492182 3.200598 4.030731 2.738788 4.074693 2.154887 1.106296 2.658238 4.930303 4.936005 2.188777 6.223965 6.239706 7.301215 7.304610 5.133282 6.431851 5.274381 7.573858 6.626237 7.677411 2.605676 0.000000 7.250122 9.266274 2.928103 2.984818 2.569655 4.063292 3.369155 4.577944 2.177301 1.102007 2.852037 4.456358 4.770601 2.138399 5.683484 6.177193 6.902970 7.109319 5.368098 6.625886 5.333850 7.629279 6.547732 7.615908 3.104452 1.772695 0.000000 10.630469 12.074216 4.078115 2.467022 6.843230 1.024990 6.325320 7.647162 3.398361 4.572308 2.037400 3.361580 2.102845 5.920310 4.534034 2.633679 4.799810 4.024107 8.130985 9.551614 7.457100 10.263212 8.363795 9.746846 3.732968 4.627753 4.761502 0.000000 8.902764 8.884527 2.931978 6.382157 6.073501 4.643077 6.092918 6.715597 4.471854 5.626843 5.135157 2.170047 3.442188 5.779499 1.095198 3.918600 2.180776 3.441044 6.196518 7.250297 4.902261 7.239625 4.906315 6.188188 4.436842 6.546041 5.851845 5.486765 0.000000 11.570438 12.453452 5.001937 4.779197 8.326608 2.669412 7.580807 8.724237 4.882549 6.346580 4.018708 3.444418 2.177132 7.416710 3.920113 1.096734 3.442393 2.178718 8.876757 10.227766 7.905617 10.665024 8.480139 9.881004 4.818988 6.573950 6.684029 2.435217 5.015245 0.000000 4.977321 7.109716 4.272582 4.463053 3.243690 5.101427 1.023516 2.065423 2.964312 2.606765 4.089191 5.187406 5.483445 2.122135 6.130302 6.624913 7.177217 7.390719 3.059288 4.343679 3.358724 5.475486 4.735861 5.655131 2.411403 2.579365 3.661732 5.882970 6.269270 7.106573 0.000000 10.967239 10.718663 4.988953 7.540893 8.411640 5.350657 8.068660 8.741476 6.140999 7.546105 6.330273 3.439982 3.929975 7.927921 2.175100 3.440473 1.094479 2.182785 8.217697 9.254712 6.857436 9.128327 6.704944 7.942262 5.950355 8.291965 7.843567 5.876415 2.509380 4.349504 8.004516 0.000000 12.149654 12.371937 5.753015 6.914793 9.326024 4.619554 8.674238 9.586775 6.291613 7.823071 5.906339 3.924372 3.441873 8.580633 3.439997 2.170838 2.181602 1.094766 9.367425 10.569273 8.141670 10.680005 8.302832 9.634904 6.093132 8.298207 8.166433 4.727690 4.349445 2.503568 8.343716 2.519426 0.000000 2.515786 5.278640 5.816240 6.768966 2.968103 7.526189 2.063491 1.024293 5.108525 4.240653 6.447513 7.125871 7.775964 2.858024 7.840400 8.986761 9.049799 9.565670 2.089629 2.626870 3.363002 4.022936 4.532961 4.816425 4.811690 4.412280 4.911269 8.380638 7.624437 9.611913 2.729546 9.717523 10.561355 0.000000 4.965776 5.722037 3.359706 5.844508 3.527814 5.380602 2.553337 2.717495 3.463119 3.820069 4.896590 4.083690 5.011934 3.040560 4.414222 6.020651 5.544942 6.253747 2.173207 3.433096 1.093385 3.908657 2.177836 3.448077 2.876523 4.535826 4.583862 6.370535 4.146270 6.852539 2.888901 6.098596 7.217272 3.697561 0.000000 5.723333 4.947095 4.950331 8.089974 5.531651 7.138221 4.943832 4.641431 5.676584 6.212057 6.997720 5.201890 6.340153 5.387423 4.803010 7.007820 5.671855 6.722420 3.440597 3.902027 2.167059 3.417413 1.094782 2.169169 5.102447 7.009619 6.832372 8.117873 4.146748 7.964276 5.299827 5.774338 7.518547 5.489014 2.502024 0.000000 4.991682 2.893622 7.175369 10.198661 6.678255 9.523447 6.213362 5.358794 7.783133 7.975758 9.213610 7.673906 8.821869 6.807226 7.286372 9.520232 8.133534 9.215784 3.950221 3.437020 3.453988 2.172402 2.192256 1.092662 7.213005 8.706030 8.576943 10.514682 6.536770 10.458685 6.707199 8.118352 9.966990 5.889788 4.359337 2.520466 0.000000 0.3426308 0.0877456 0.0735899 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= 274 274 274 274 274 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16653 NPrTT= 83161 LenC2= 13282 LenP2D= 40135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.79D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 273 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2248.42489382309 -2248.21636231604 0.208531507044 -2248.74813917115 -0.531776855111 -2248.75475104977 -0.006611878615 -2248.90618587555 -0.151434825785 -2248.91311923928 -0.006933363721 -2248.91429782619 -0.001178586909 -2248.91443988725 -0.000142061063 -2248.91448117910 -0.000041291854 -2248.91450688899 -0.000025709892 -2248.91450639480 0.000000494196 -2248.91450727226 -0.000000877457 -2248.91450748656 -0.000000214300 -2248.91450757560 -0.000000089048 -2248.91450757936 -0.000000003754 -2248.91450757965 -0.000000000287 -2248.91450757972 -0.000000000076 -2248.91450757972 0.000000000005 -2248.91450758 18 2.242145235092e+03 -1.007375090431e+04 3.196765473349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 939524096 MDV= 49019583 LenX= 49019583 LenY= 48935042 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90433534e+00 -1.25776485e+00 1.20268839e+00 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 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029731580 0.042169339 -0.001502116 0.045364424 -0.014307440 -0.007081002 0.027873409 0.000481383 -0.036007018 -0.013953679 0.071535109 0.010989748 0.032377822 0.003586031 -0.063669141 0.010336055 -0.009348872 -0.008449983 -0.006232956 -0.004019514 0.008872804 0.003973191 -0.000382922 -0.021587619 -0.001190852 0.003537789 0.019261746 -0.006848068 0.026489092 -0.001644035 -0.008891003 -0.055572013 0.000581121 -0.008806296 -0.007371368 0.007196164 -0.010246675 0.007519306 0.011442776 -0.016305121 -0.001452211 0.059778579 0.003700802 -0.008113050 -0.003555700 0.000079199 0.003153608 0.000463416 0.000647380 -0.010720527 -0.002946778 -0.009104542 -0.009563700 0.002763847 -0.000666623 0.011152717 0.006259102 -0.026676037 -0.025469236 0.002352540 -0.007495473 0.005531042 0.002237595 -0.026785406 0.003181675 0.002483652 -0.005090597 -0.007633500 -0.000390391 -0.002166857 -0.009135952 0.000028134 -0.002265969 0.001630010 -0.005730630 0.001616817 -0.007569122 -0.000477068 0.003964475 -0.008283550 0.006792075 0.004810448 0.002738354 0.000028890 0.002003382 0.000865590 -0.000736784 -0.003695355 0.002661972 0.003136279 -0.004452959 0.004596486 -0.000756616 0.000728310 -0.003789062 -0.000810498 -0.001809490 -0.001796849 0.000856697 -0.001825793 -0.005033831 0.009943231 -0.002778034 0.002738639 0.000169100 -0.001756564 -0.001816057 0.000000751 0.001837055 -0.002189366 -0.000292868 0.071535109 0.016591838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2248.94489702802 -2248.94501493962 -0.000117911595 -2248.94501373455 0.000001205062 -2248.94509789976 -0.000084165210 -2248.94509430621 0.000003593548 -2248.94509876465 -0.000004458431 -2248.94509873576 0.000000028889 -2248.94509877949 -0.000000043738 -2248.94509878079 -0.000000001293 -2248.94509878091 -0.000000000126 -2248.94509878097 -0.000000000055 -2248.94509878094 0.000000000031 -2248.94509878 12 2.240808688488e+03 -9.981523899665e+03 3.151478107476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 939524096 MDV= 49019583 LenX= 49019583 LenY= 48935042 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719441 -100.708739 -88.118213 -18.768581 -18.756334 -14.077747 -14.068346 -14.065200 -10.037213 -10.024957 -9.985150 -9.980311 -9.979000 -9.977375 -9.976849 -9.963788 -9.937017 -9.935750 -9.935009 -9.932186 -9.929635 -9.924006 -9.920342 -9.918914 -9.198289 -9.187691 -7.719120 -7.024149 -7.013801 -7.010201 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0.218305 0.227571 0.233211 0.235727 0.241524 0.251696 0.253760 0.256448 0.266533 0.269573 0.275881 0.283277 0.294727 0.303677 0.310710 0.317632 0.322879 0.326971 0.329333 0.332052 0.339691 0.341900 0.343738 0.352926 0.357489 0.359123 0.368343 0.370811 0.376248 0.377286 0.382441 0.385582 0.389335 0.390415 0.397350 0.401967 0.402531 0.411624 0.414018 0.420571 0.425282 0.443904 0.449196 0.455636 0.462019 0.470289 0.476447 0.485707 0.491365 0.499164 0.510734 0.515052 0.517875 0.527680 0.543625 0.562581 0.565447 0.578024 0.591310 0.591874 0.595239 0.596392 0.620220 0.635420 0.639499 0.650320 0.656556 0.662515 0.672078 0.680751 0.700809 0.705706 0.711605 0.718656 0.724844 0.737840 0.761821 0.772382 0.785610 0.793099 0.794289 0.804743 0.822852 0.831961 0.847938 0.859460 0.870179 0.879595 0.901389 0.906525 0.912632 0.914910 0.922685 0.936203 0.962180 0.970402 0.974615 0.993147 1.012869 1.015178 1.026437 1.081846 1.096095 1.100101 1.102137 1.128287 1.135324 1.151440 1.157022 1.182197 1.207754 1.245607 1.260578 1.268539 1.314485 1.388721 1.406112 1.435640 1.455944 1.504342 1.652878 1.687982 5.121928 5.158676 5.257528 5.852809 5.858192 5.886955 5.891150 5.914340 5.963893 7.451316 8.748784 8.910758 22.239851 22.259468 22.382055 22.466222 22.511285 22.528254 22.548241 22.556941 22.569195 22.622802 22.636301 22.637874 22.641291 22.660264 22.749610 22.767278 31.414195 31.477130 31.510064 41.522942 41.539347 191.707417 217.644443 217.824222 137.016867 137.016873 121.096000 29.117412 29.117170 22.047022 22.044186 22.047401 15.957321 15.957277 15.956045 15.957118 15.956102 15.955440 15.955743 15.954624 15.954789 15.955037 15.955120 15.956139 15.956133 15.955929 15.955038 15.954704 21.398393 21.398189 18.392938 20.479302 20.478714 20.497536 20.498100 20.497742 20.498043 17.453243 17.459952 17.473446 2.376281 2.327087 2.357069 2.076450 1.962227 1.679755 2.063321 2.232083 2.173083 2.110062 1.717887 1.732105 1.843151 2.109630 1.821810 1.876921 1.735622 1.544471 1.573416 1.620531 1.665318 1.571332 1.353549 1.568616 1.505404 1.458264 1.323320 1.513931 1.342459 1.491008 1.485404 1.611778 1.344754 1.830373 1.522289 1.676493 1.727002 1.623347 1.250049 1.657429 2.018912 1.389752 1.571536 1.493073 1.448055 1.686244 1.654094 1.647364 1.700463 1.890693 1.591524 2.262796 1.461632 1.788463 2.503089 2.071346 2.087563 1.811437 1.952104 2.166619 1.793871 1.637546 1.949085 1.432224 2.092541 2.026966 2.292524 1.625234 1.841151 1.925671 2.330889 2.941579 1.818513 1.344218 1.739414 1.642023 1.315846 1.853152 1.442233 1.601043 1.865650 1.231751 1.230548 1.505323 1.261026 1.414245 2.026391 1.406746 2.110358 1.711675 1.639145 1.516596 1.575016 1.414377 1.126767 1.531758 1.241150 1.478454 1.623266 1.584115 1.439153 1.544756 1.604292 1.582670 1.432217 1.589749 1.416505 1.580295 1.526007 1.611243 1.713475 1.627095 1.643088 1.648283 1.685709 1.640421 2.057949 1.926323 1.883573 1.906179 1.868629 2.105439 1.636929 1.945033 1.762781 2.123016 1.673620 1.938918 1.836505 1.931786 2.186839 1.918496 1.902128 2.019209 1.886116 1.982704 1.948746 2.120996 2.612105 2.097536 2.329697 2.354372 2.244576 2.193940 3.096176 1.921121 2.333258 2.229183 2.605611 2.486177 2.269270 2.181670 2.359669 2.190299 2.788740 2.616999 2.281590 2.883791 2.321586 2.564118 2.457892 2.549621 2.795583 2.809315 2.654323 2.785544 2.497847 2.534422 2.878269 2.528989 2.781608 2.618979 2.675728 2.582955 2.784235 2.645164 2.655883 2.879486 2.545553 2.751454 2.720401 2.843827 2.924817 2.767366 2.869873 2.855527 2.906210 2.890932 2.908033 2.910849 2.896297 2.982616 2.887227 2.992626 2.903397 2.912069 3.231997 2.952051 2.822312 2.941961 2.761383 2.941173 3.246466 2.847423 2.939248 2.757923 3.642341 2.864398 2.765980 2.993752 3.260690 3.418714 3.464342 3.055130 3.210525 3.957684 5.146577 5.139646 13.863635 13.851540 13.866637 16.518436 16.525124 16.514891 16.576385 16.580867 16.510733 29.779482 34.833639 34.914233 57.409101 57.409274 57.409195 57.403410 57.407416 57.406016 57.405827 57.405337 57.402275 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97489 1.00974 1.09106 0.92818 1.79475 1.79011 1.80244 0.22777 0.22825 0.22770 0.82292 0.76301 0.91557 0.80045 0.71436 0.96596 0.74384 1.22401 0.97475 1.01008 1.09161 0.92337 1.78200 1.80285 1.80252 0.22888 0.22717 0.22776 0.65982 0.92637 0.91583 0.56563 0.94294 0.97300 0.74109 1.22728 0.97880 1.00683 1.08221 0.89943 1.80369 1.79341 1.79715 0.20990 0.21155 0.21145 0.76892 0.63638 0.67955 0.70176 0.42723 0.54937 1.13254 0.85916 0.97500 0.86450 1.28549 1.05434 1.03120 0.42763 0.23619 0.37166 1.13254 0.85915 0.97848 0.85102 1.24251 1.03145 1.09835 0.36867 0.37215 0.27048 1.15913 0.83110 0.82349 0.74821 1.00059 0.97117 1.15299 0.21529 0.06958 0.45736 1.15916 0.83121 0.82232 0.71838 0.89245 1.20691 0.99371 0.12286 0.46810 0.16469 1.15909 0.83122 0.81544 0.74528 0.86016 0.97090 1.26824 0.09985 0.15266 0.47402 1.17439 0.81402 0.71278 0.76674 0.88288 0.86058 0.85366 0.16827 0.14560 0.18357 1.17421 0.81414 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1.37223793e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7163 -3.3564 3.4879 7.4904 -168.1105 -154.2244 -166.0081 12.9554 -3.9052 8.2904 -5.3295 8.5566 -3.2271 12.9554 -3.9052 8.2904 -457.2637 -78.6904 -8.4765 -44.7690 -48.4869 27.1504 -86.6722 -2.0859 -8.0022 25.6984 -14019.4223 -3272.9070 -663.9309 232.0723 -617.5179 198.1844 -8.1918 -293.1292 -21.5744 -2855.6144 -2490.0703 -708.6903 -59.8234 -43.1789 -34.6977 0 -2248.9450988 3.765E-9 7.508E-5 -3.9623295,6.3616358,-2.3993063,9.6320265,-2.9034097,6.1637337 C01 [X(C16H13Cl2N3O2S1)] -2.2489597 -1.3204982 1.3722379 @ 0.000056852 0.000066688 0.000011910 0.000087724 -0.000023367 -0.000009495 0.000035447 0.000030241 -0.000012458 0.000019963 0.000005733 0.000051545 0.000043277 0.000032399 -0.000163371 -0.000076235 0.000155490 0.000039025 -0.000049297 0.000133129 -0.000199173 -0.000008913 -0.000103713 -0.000015191 0.000010746 0.000040907 -0.000016793 -0.000001492 0.000095611 -0.000023201 0.000044721 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369.16109999999975 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000232950 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13Cl2N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.16109999999975 0 1 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9922.inp" -scrdir="/scratch/" chk=000232950-Freq.chk nprocshared=4 mem=7GB #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 000232950 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 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000084 0.043375 0.015263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.670078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2340.2919737098 290 664 290 98 98 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.16109999999975 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.270632 0.000000 7.704286 8.737151 0.000000 9.213565 11.204592 3.932587 0.000000 4.948704 6.931662 3.739664 5.270521 0.000000 9.722113 11.090009 3.096436 2.313827 5.960718 0.000000 4.374887 6.519888 4.043100 4.858399 2.331696 5.468067 0.000000 2.999656 5.244453 5.055179 6.252887 2.821591 6.761047 1.395163 0.000000 7.345243 8.954423 1.908806 2.461539 3.540219 2.489662 3.087469 4.396202 0.000000 6.637307 8.673410 2.819426 2.821632 2.468758 3.803380 2.463382 3.787040 1.541095 0.000000 8.771407 10.457140 2.838084 1.265630 4.875002 1.391616 4.422872 5.785897 1.537187 2.540057 0.000000 8.914461 9.629650 1.830482 4.303374 5.461744 2.477029 5.239739 6.238379 2.784204 4.189265 3.056798 0.000000 9.743872 10.693244 2.825182 3.660688 6.243513 1.422039 5.761989 6.906133 2.968683 4.466423 2.532510 1.422051 0.000000 5.163831 7.237239 3.312213 4.320723 1.257592 5.055717 1.406316 2.453749 2.575226 1.533001 3.920588 4.843512 5.435644 0.000000 9.331033 9.561623 2.815061 5.709321 6.306915 3.760895 6.115026 6.907635 4.075359 5.416208 4.460781 1.412191 2.453400 5.824813 0.000000 10.854860 11.589562 4.142358 4.744486 7.617881 2.451366 6.989154 8.073444 4.331685 5.846020 3.759533 2.452603 1.417776 6.788550 2.823436 0.000000 10.495671 10.567691 4.135068 6.454669 7.670844 4.256323 7.289497 8.083186 5.154992 6.599959 5.253719 2.450890 2.835507 7.106432 1.412603 2.446974 0.000000 11.202861 11.537462 4.658436 6.047526 8.242520 3.744144 7.669752 8.604266 5.255421 6.777988 4.968131 2.829614 2.452948 7.519571 2.445873 1.409596 1.414517 0.000000 2.793045 4.134695 5.132229 7.085669 3.428644 7.177150 2.435350 1.409909 4.926165 4.628493 6.405258 6.173914 7.040578 3.290931 6.561403 8.112021 7.710550 8.414461 0.000000 1.821573 2.803615 6.434626 8.481448 4.421792 8.593150 3.724465 2.445412 6.338655 5.956211 7.824818 7.477139 8.406279 4.530311 7.731759 9.438749 8.854731 9.645603 1.424316 0.000000 4.112347 4.629134 4.331315 6.823212 3.782207 6.469809 2.884211 2.478850 4.470531 4.600817 5.936016 5.118991 6.092461 3.532849 5.314036 7.064226 6.417589 7.211148 1.419866 2.442694 0.000000 2.819312 1.813566 6.977920 9.456258 5.447072 9.278313 4.892869 3.736629 7.173582 6.991457 8.670035 7.848814 8.888762 5.619739 7.851397 9.807546 8.891296 9.813981 2.459295 1.406722 2.815660 0.000000 4.628645 4.090557 5.119448 8.013725 4.946372 7.370351 4.291022 3.756131 5.603982 5.888394 7.025474 5.665970 6.759391 4.857349 5.506035 7.567149 6.487037 7.453064 2.452629 2.807273 1.407956 2.425096 0.000000 4.137022 2.778023 6.427822 9.268597 5.689492 8.752600 5.140427 4.266418 6.879751 6.983084 8.338604 7.064143 8.170300 5.775992 6.860431 8.971547 7.812135 8.816867 2.857620 2.451203 2.458002 1.410052 1.412274 0.000000 6.931546 8.432428 2.455418 3.080313 3.888758 2.833719 2.764529 3.978951 1.107286 2.204915 2.158533 2.909067 3.074472 2.788651 4.030014 4.269768 5.008332 5.103489 4.420319 5.842057 3.897463 6.637915 5.024089 6.312203 0.000000 6.910820 9.216122 3.792077 2.492182 3.200597 4.030731 2.738787 4.074693 2.154887 1.106296 2.658238 4.930303 4.936005 2.188777 6.223965 6.239706 7.301215 7.304610 5.133281 6.431851 5.274380 7.573858 6.626236 7.677410 2.605677 0.000000 7.250122 9.266274 2.928103 2.984818 2.569654 4.063291 3.369155 4.577944 2.177301 1.102007 2.852037 4.456358 4.770601 2.138399 5.683483 6.177193 6.902971 7.109319 5.368097 6.625886 5.333850 7.629279 6.547731 7.615907 3.104452 1.772694 0.000000 10.630469 12.074217 4.078116 2.467022 6.843230 1.024990 6.325320 7.647162 3.398361 4.572309 2.037400 3.361580 2.102845 5.920310 4.534034 2.633679 4.799811 4.024108 8.130985 9.551615 7.457100 10.263213 8.363795 9.746846 3.732969 4.627754 4.761502 0.000000 8.902764 8.884527 2.931977 6.382157 6.073501 4.643077 6.092918 6.715597 4.471854 5.626843 5.135157 2.170047 3.442189 5.779499 1.095199 3.918601 2.180777 3.441043 6.196517 7.250297 4.902260 7.239625 4.906315 6.188188 4.436842 6.546041 5.851845 5.486765 0.000000 11.570438 12.453452 5.001938 4.779197 8.326607 2.669412 7.580807 8.724237 4.882549 6.346580 4.018708 3.444418 2.177132 7.416710 3.920113 1.096734 3.442393 2.178719 8.876757 10.227766 7.905616 10.665024 8.480138 9.881003 4.818988 6.573950 6.684029 2.435218 5.015245 0.000000 4.977322 7.109716 4.272583 4.463053 3.243690 5.101427 1.023517 2.065423 2.964312 2.606765 4.089191 5.187406 5.483445 2.122136 6.130302 6.624914 7.177217 7.390719 3.059288 4.343680 3.358724 5.475487 4.735862 5.655131 2.411403 2.579365 3.661732 5.882970 6.269271 7.106573 0.000000 10.967240 10.718663 4.988953 7.540894 8.411640 5.350657 8.068660 8.741476 6.140999 7.546105 6.330273 3.439982 3.929975 7.927921 2.175101 3.440474 1.094478 2.182785 8.217698 9.254713 6.857436 9.128327 6.704945 7.942263 5.950355 8.291966 7.843568 5.876416 2.509381 4.349504 8.004516 0.000000 12.149655 12.371937 5.753015 6.914793 9.326024 4.619554 8.674238 9.586775 6.291613 7.823071 5.906339 3.924372 3.441873 8.580633 3.439997 2.170838 2.181602 1.094767 9.367425 10.569274 8.141670 10.680005 8.302833 9.634904 6.093131 8.298207 8.166433 4.727690 4.349446 2.503567 8.343716 2.519427 0.000000 2.515786 5.278640 5.816241 6.768966 2.968103 7.526188 2.063491 1.024293 5.108525 4.240653 6.447513 7.125871 7.775964 2.858024 7.840401 8.986762 9.049799 9.565670 2.089629 2.626870 3.363003 4.022936 4.532961 4.816425 4.811690 4.412280 4.911269 8.380638 7.624437 9.611913 2.729546 9.717523 10.561355 0.000000 4.965776 5.722038 3.359706 5.844508 3.527814 5.380602 2.553336 2.717494 3.463120 3.820069 4.896590 4.083690 5.011934 3.040560 4.414223 6.020651 5.544942 6.253747 2.173207 3.433097 1.093384 3.908657 2.177836 3.448077 2.876522 4.535826 4.583862 6.370535 4.146270 6.852539 2.888902 6.098597 7.217272 3.697561 0.000000 5.723333 4.947095 4.950331 8.089974 5.531650 7.138220 4.943832 4.641431 5.676584 6.212057 6.997720 5.201889 6.340153 5.387422 4.803010 7.007820 5.671855 6.722420 3.440597 3.902028 2.167059 3.417413 1.094782 2.169169 5.102447 7.009619 6.832372 8.117874 4.146748 7.964275 5.299828 5.774339 7.518547 5.489014 2.502024 0.000000 4.991683 2.893622 7.175369 10.198660 6.678255 9.523447 6.213362 5.358794 7.783134 7.975758 9.213610 7.673906 8.821869 6.807225 7.286373 9.520233 8.133534 9.215784 3.950222 3.437020 3.453988 2.172402 2.192256 1.092662 7.213004 8.706030 8.576943 10.514683 6.536770 10.458685 6.707199 8.118353 9.966990 5.889788 4.359337 2.520466 0.000000 C16H13Cl2N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.16109999999975 AuxInfo=1/0/N:18,17,23,24,16,21,15,10,22,13,19,12,9,14,20,11,2,1,6,8,7,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1/rA:37ClClSO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3;s9;s4s6s9;s3;s6s12;s5s7s10;s12;s13;s15;s16s17;s8;s1s19;s19;s2s20;s21;s22s23;s9;s10;s10;s6;s15;s16;s7;s17;s18;s8;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426307 0.0877456 0.0735899 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= 16653 NPrTT= 83161 LenC2= 13282 LenP2D= 40135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.79D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 273 273 273 273 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2248.46262664536 -2247.52703033485 0.935596310508 -2248.59861031180 -1.071579976951 -2248.88177530510 -0.283164993298 -2248.92041325798 -0.038637952877 -2248.94029494597 -0.019881687997 -2248.94453039327 -0.004235447303 -2248.94488204515 -0.000351651876 -2248.94499278397 -0.000110738818 -2248.94500424022 -0.000011456255 -2248.94500889681 -0.000004656583 -2248.94508491802 -0.000076021213 -2248.94508433508 0.000000582939 -2248.94508521002 -0.000000874936 -2248.94508546037 -0.000000250348 -2248.94508552096 -0.000000060595 -2248.94508552662 -0.000000005660 -2248.94508552671 -0.000000000093 -2248.94508552673 -0.000000000014 -2248.94508552668 0.000000000049 -2248.94508553 20 2.240808667771e+03 -9.981523848578e+03 3.151478121571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825926. IVT= 274876 IEndB= 274876 NGot= 939524096 MDV= 49019111 LenX= 49019111 LenY= 48934570 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= 42195 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902562336. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.93D+02 1.08D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.61D+02 1.99D+00. 111 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 8.90D-01 8.47D-02. 111 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 6.44D-04 2.25D-03. 104 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.57D-07 3.70D-05. 22 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 2.99D-11 4.04D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.69D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 573 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.680 -15.418 283.976 31.345 10.464 134.383 473.405 -29.534 600.965 86.992 44.389 274.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4205.400S 2017-12-15T03:13:14.000+01:00 -100.71944 -100.70874 -88.11821 -18.76858 -18.75634 -14.07775 -14.06835 -14.06520 -10.03721 -10.02496 -9.98515 -9.98031 -9.97900 -9.97738 -9.97685 -9.96378 -9.93702 -9.93575 -9.93501 -9.93219 -9.92964 -9.92400 -9.92034 -9.91891 -9.19829 -9.18769 -7.71912 -7.02415 -7.01380 -7.01020 -7.00997 -6.99965 -6.99907 -5.74224 -5.73789 -5.72802 -0.98379 -0.98250 -0.93205 -0.89451 -0.83942 -0.80411 -0.79911 -0.78193 -0.77485 -0.75595 -0.72398 -0.70588 -0.68368 -0.67243 -0.66536 -0.62893 -0.59762 -0.58951 -0.57765 -0.56888 -0.55594 -0.52537 -0.51691 -0.51408 -0.50380 -0.47591 -0.46388 -0.45356 -0.44497 -0.43598 -0.42991 -0.42431 -0.41398 -0.40874 -0.39982 -0.39701 -0.39423 -0.38257 -0.37922 -0.36711 -0.36408 -0.36014 -0.35044 -0.34914 -0.34506 -0.33535 -0.32674 -0.31588 -0.31313 -0.30110 -0.29339 -0.29177 -0.27545 -0.27317 -0.26727 -0.25175 -0.24115 -0.22771 -0.22468 -0.22423 -0.20974 -0.19810 -0.08813 -0.06612 -0.05491 -0.05169 -0.04802 -0.04132 -0.03666 -0.02242 0.00723 0.01201 0.03560 0.04409 0.06444 0.07510 0.08142 0.08776 0.09224 0.09969 0.10313 0.11206 0.11760 0.12137 0.12442 0.13133 0.13805 0.14795 0.15365 0.16770 0.17689 0.18073 0.18357 0.19439 0.20330 0.20520 0.21830 0.22757 0.23323 0.23573 0.24153 0.25168 0.25376 0.25645 0.26653 0.26958 0.27589 0.28328 0.29473 0.30368 0.31072 0.31763 0.32287 0.32697 0.32933 0.33205 0.33971 0.34191 0.34374 0.35292 0.35749 0.35912 0.36833 0.37076 0.37623 0.37727 0.38243 0.38559 0.38934 0.39042 0.39735 0.40197 0.40254 0.41164 0.41403 0.42057 0.42528 0.44391 0.44920 0.45565 0.46203 0.47030 0.47644 0.48571 0.49137 0.49917 0.51073 0.51506 0.51788 0.52768 0.54364 0.56258 0.56545 0.57804 0.59131 0.59187 0.59524 0.59640 0.62022 0.63542 0.63950 0.65032 0.65656 0.66252 0.67207 0.68075 0.70081 0.70571 0.71160 0.71865 0.72485 0.73783 0.76182 0.77237 0.78560 0.79310 0.79429 0.80474 0.82285 0.83196 0.84793 0.85946 0.87018 0.87960 0.90139 0.90653 0.91263 0.91490 0.92268 0.93620 0.96218 0.97040 0.97461 0.99314 1.01287 1.01518 1.02644 1.08186 1.09611 1.10010 1.10213 1.12830 1.13533 1.15145 1.15702 1.18220 1.20775 1.24562 1.26058 1.26854 1.31449 1.38871 1.40610 1.43563 1.45594 1.50432 1.65288 1.68799 5.12193 5.15869 5.25755 5.85281 5.85818 5.88696 5.89115 5.91434 5.96388 7.45132 8.74878 8.91076 22.23985 22.25947 22.38206 22.46622 22.51129 22.52825 22.54824 22.55694 22.56920 22.62280 22.63630 22.63787 22.64129 22.66026 22.74961 22.76728 31.41420 31.47713 31.51006 41.52294 41.53934 191.70742 217.64444 217.82422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl S O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.024992 -0.022437 0.273996 -0.237716 -0.204801 -0.428986 -0.379811 -0.376860 -0.562615 -0.531593 0.202979 -0.345837 0.568086 0.211508 -0.269157 -0.389138 -0.239343 -0.208025 0.604853 -0.310557 -0.339738 -0.060471 -0.204191 -0.266543 0.306008 0.272213 0.280607 0.334114 0.250386 0.237971 0.322165 0.238255 0.236655 0.322664 0.251977 0.229714 0.258660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl S O O N N N C C C C C C C C C C C C C C C C -0.024992 -0.022437 0.273996 -0.237716 -0.204801 -0.094872 -0.057647 -0.054196 -0.256607 0.021226 0.202979 -0.345837 0.568086 0.211508 -0.018771 -0.151167 -0.001088 0.028630 0.604853 -0.310557 -0.087761 -0.060471 0.025523 -0.007883 0.00000 -2.20323150e+00 1.24431071e+00 -1.51083105e+00 2.88679507e+02 -1.54175064e+01 2.83976233e+02 3.13448970e+01 1.04643713e+01 1.34383266e+02 -5.8681 -1.5313 -0.0014 0.0015 0.0018 5.2925 9.8780 15.2848 20.8744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7513 15.2781 20.8265 36.7134 40.6207 54.6630 85.5023 89.5349 94.7556 158.8524 181.1801 191.7084 199.6584 226.3148 236.5260 244.5725 276.3047 289.0905 300.6256 322.3243 344.1856 359.8871 386.1636 412.5924 429.8555 434.4038 447.6526 459.7779 494.0019 499.3491 509.5879 537.3752 542.4848 556.0226 579.1279 637.3581 653.7671 662.7566 671.9558 696.9118 698.7880 709.0667 722.8254 728.9021 733.8106 762.1859 771.2850 850.2952 863.4406 866.5011 869.5426 895.5189 911.0390 943.2532 958.0474 959.9986 981.4120 1008.3213 1029.8452 1052.9055 1069.6496 1087.0739 1106.0432 1132.7489 1152.0655 1174.1049 1178.3293 1194.4812 1214.5667 1230.9317 1250.6746 1261.9105 1265.9499 1313.5251 1329.5401 1349.5848 1362.3225 1370.6664 1405.2311 1417.0664 1439.6911 1446.7289 1457.6664 1458.8772 1473.8613 1490.2576 1572.4904 1587.6456 1599.1843 1605.9873 1621.2717 1647.2612 3000.7982 3015.9739 3099.3466 3126.6308 3141.1225 3146.4573 3154.0366 3169.2965 3173.5568 3183.2925 3497.8562 3504.8469 3512.3973 7.1195 7.8218 8.7870 7.7528 8.1298 8.7647 8.4951 11.0897 8.4807 5.3422 6.0371 22.5446 4.6906 5.9615 7.6430 6.2484 5.0978 3.7301 4.6705 4.6519 7.3565 4.6452 6.3970 4.8028 3.8461 5.0624 2.4195 3.5427 4.4110 5.6463 4.0792 3.7658 1.6083 4.0123 4.3014 4.2689 2.6933 3.6799 6.5612 3.1140 3.0670 6.7569 3.6234 2.6203 3.5947 1.3694 1.5435 3.4123 2.2281 1.4964 2.5921 3.2482 5.3721 1.3885 2.6338 1.4323 1.3273 7.1432 3.3427 3.0186 2.6163 1.8039 2.0889 1.6357 1.7048 1.0579 1.3762 1.5028 1.8914 1.7528 1.5044 1.5815 1.9038 1.8828 2.7076 2.2310 4.3170 4.0355 2.2491 3.2585 1.3461 2.0257 1.3239 2.4534 2.6544 1.8210 5.0536 7.3383 6.3141 7.0741 5.1813 7.8695 1.0841 1.0638 1.0979 1.0886 1.0880 1.0870 1.0939 1.0928 1.1007 1.0979 1.0785 1.0773 1.0758 0.0004 0.0011 0.0022 0.0062 0.0079 0.0154 0.0366 0.0524 0.0449 0.0794 0.1168 0.4882 0.1102 0.1799 0.2519 0.2202 0.2293 0.1837 0.2487 0.2848 0.5135 0.3545 0.5620 0.4817 0.4187 0.5629 0.2857 0.4412 0.6342 0.8295 0.6241 0.6407 0.2789 0.7308 0.8500 1.0217 0.6782 0.9523 1.7455 0.8911 0.8824 2.0016 1.1154 0.8202 1.1405 0.4687 0.5410 1.4536 0.9787 0.6620 1.1547 1.5348 2.6271 0.7279 1.4243 0.7777 0.7532 4.2790 2.0888 1.9717 1.7637 1.2560 1.5056 1.2366 1.3332 0.8592 1.1258 1.2633 1.6439 1.5648 1.3864 1.4838 1.7977 1.9140 2.8200 2.3942 4.7205 4.4670 2.6168 3.8552 1.6438 2.4981 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