Gaussian 09 GINC-KIMIK2111 CBGUSER 000121192 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.55199999999996 0 1 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32648.inp" -scrdir="/scratch/" chk=000121192.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 5 6 7 8 8 9 6 10 11 6 8 10 7 9 11 7 12 9 13 14 1.7298 1.1584 1.162 1.3949 1.3948 1.4325 1.3949 1.395 1.429 1.395 1.0885 1.3947 1.0876 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 9 1 1 4 5 5 6 4 4 9 5 5 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 10 10 9 11 11 4 7 7 6 12 12 9 13 13 8 14 14 120.0063 121.8055 118.1882 120.0046 120.0314 119.964 121.9101 118.0927 119.9972 119.9908 119.9062 120.103 119.9997 120.99 119.0104 120.0015 120.8496 119.1489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 2 3 2 3 10 11 10 11 4 5 4 5 1 12 1 12 -1 -1 -2 -2 180.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0076 180.0011 180.0061 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 10 10 6 6 10 10 9 9 11 11 7 7 11 11 1 1 4 4 4 4 13 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 1 7 1 7 9 13 9 13 6 12 6 12 8 14 8 14 5 12 5 12 5 14 5 14 -179.9581 0.0095 0.0422 -179.9902 -0.0095 179.9975 179.9902 -0.0028 0.0 179.9919 -179.9953 -0.0034 0.0 -179.9913 179.9953 0.0039 179.9641 -0.0278 -0.0047 -179.9966 0.0047 179.9962 179.9979 -0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2713 LenP2D= 9763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.08D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01658 0.01706 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.07543 0.07698 0.14599 0.15462 0.16028 0.16532 0.22427 0.23593 0.24460 0.25312 0.25755 0.27670 0.35061 0.35094 0.35159 0.40522 0.41259 0.42292 0.42575 0.45340 0.45983 0.46479 0.49505 1.07462 1.27559 RFO step: Lambda=-1.37793646D-08. 1 2 0.00011486 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.41357 2.25873 2.25903 2.68817 2.69161 2.71548 2.68598 2.68857 2.72040 2.65217 2.06533 2.65340 2.06671 2.06596 2.06723 2.12609 2.08986 2.09703 2.08834 2.09782 2.09053 2.07242 2.12023 2.08178 2.10068 2.10073 2.10928 2.07183 2.10207 2.09082 2.09021 2.10216 3.17215 3.14479 3.14158 3.14175 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00002 0.00003 -0.00005 0.00000 0.00006 0.00000 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 0.00007 0.00004 0.00004 -0.00010 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00004 -0.00060 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00010 0.00001 0.00001 -0.00014 -0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00009 -0.00007 -0.00003 0.00002 0.00001 0.00000 -0.00006 0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00010 -0.00009 0.00002 0.00009 -0.00011 -0.00002 0.00005 0.00004 -0.00058 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 3.41367 2.25874 2.25904 2.68803 2.69160 2.71552 2.68594 2.68855 2.72038 2.65218 2.06533 2.65345 2.06670 2.06597 2.06721 2.12618 2.08979 2.09700 2.08836 2.09782 2.09053 2.07236 2.12030 2.08176 2.10072 2.10070 2.10926 2.07194 2.10199 2.09083 2.09030 2.10205 3.17213 3.14484 3.14162 3.14117 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.000652 0.000115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411255e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 5 6 7 8 8 9 6 10 11 6 8 10 7 9 11 7 12 9 13 14 1.8064 1.1953 1.1954 1.4225 1.4243 1.437 1.4214 1.4227 1.4396 1.4035 1.0929 1.4041 1.0937 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 8 7 7 9 1 1 4 5 5 6 4 4 9 5 5 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 10 10 9 11 11 4 7 7 6 12 12 9 13 13 8 14 14 118.4436 121.8161 119.7403 120.1509 119.653 120.1961 119.7786 118.7409 121.4805 119.2773 120.3599 120.3628 120.8528 118.7073 120.4399 119.7949 119.7602 120.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 2 3 2 10 11 10 4 5 4 1 12 1 -1 -1 -2 181.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1831 179.9995 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 10 10 6 6 10 10 9 9 11 11 7 7 11 11 1 1 4 4 4 4 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 1 7 1 7 9 13 9 13 6 12 6 12 8 14 8 14 5 12 5 12 5 14 5 -180.0006 0.0 -0.0004 180.0002 0.0002 180.0002 -180.0 -0.0001 0.0 -179.9999 -180.0004 -0.0002 0.0002 179.9998 180.0005 0.0001 180.0005 0.0003 0.0 -180.0002 -0.0003 180.0002 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.747320 0.000000 6.140946 7.970648 0.000000 2.736520 2.590961 5.380582 0.000000 3.990586 5.379948 2.590923 2.789659 0.000000 1.729760 3.531081 4.837011 1.394884 2.416018 0.000000 2.685295 4.856515 3.503764 2.416105 1.394874 1.395033 0.000000 4.025295 3.474582 4.836009 1.394848 2.415966 2.416055 2.789898 0.000000 4.518948 4.815302 3.502683 2.415837 1.394970 2.789778 2.416132 1.394726 0.000000 3.074470 1.158429 6.812536 1.432532 4.221719 2.470652 3.740434 2.426003 3.710814 0.000000 5.126368 6.808761 1.161968 4.218614 1.428956 3.723042 2.445954 3.722363 2.445208 5.650605 0.000000 2.816786 5.684393 3.485681 3.403283 2.155123 2.157360 1.088510 3.878407 3.401977 4.624301 2.668933 0.000000 4.901578 3.453985 5.639594 2.165828 3.394875 3.408274 3.877417 1.087636 2.144658 2.652184 4.588023 4.965908 0.000000 5.606384 5.609636 3.501266 3.395521 2.164301 3.877129 3.407241 2.145989 1.087437 4.571018 2.683611 4.307611 2.451865 0.000000 1.8642054 0.6340529 0.4731315 -9.99091 -9.97119 -9.96980 -9.96669 -9.96519 -9.96128 -9.22739 -7.05314 -7.03930 -7.03835 -0.88967 -0.87950 -0.86962 -0.82702 -0.77206 -0.72452 -0.66221 -0.61200 -0.54834 -0.53841 -0.49613 -0.45205 -0.43811 -0.42437 -0.40558 -0.38340 -0.37700 -0.35000 -0.33259 -0.33096 -0.32560 -0.32514 -0.32293 -0.30752 -0.27863 -0.26464 -0.12703 -0.09258 -0.03761 -0.02822 -0.02512 -0.01821 0.04372 0.06419 0.08004 0.08852 0.09513 0.12053 0.14841 0.16564 0.18586 0.21122 0.21698 0.22591 0.24888 0.26117 0.26491 0.28910 0.29878 0.30659 0.31022 0.32024 0.33747 0.35127 0.35190 0.35703 0.36984 0.37229 0.38172 0.39859 0.41580 0.41601 0.45684 0.46268 0.47996 0.49053 0.51371 0.56751 0.57588 0.59775 0.61598 0.61893 0.62359 0.63924 0.68518 0.70667 0.71512 0.73432 0.80835 0.85106 0.87365 0.90287 0.92070 0.97411 0.98791 1.03130 1.04158 1.08157 1.11480 1.13699 1.28045 1.30782 1.35680 1.39853 5.84137 5.86754 5.88659 8.84541 22.20362 22.45609 22.52382 22.55547 22.62750 22.63918 22.67790 22.75051 31.46304 31.47906 217.76442 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74687 -14.04079 -14.03836 -10.01373 -9.99299 -9.99091 -9.97119 -9.96980 -9.96669 -9.96519 -9.96128 -9.22739 -7.05314 -7.03930 -7.03835 -0.88967 -0.87950 -0.86962 -0.82702 -0.77206 -0.72452 -0.66221 -0.61200 -0.54834 -0.53841 -0.49613 -0.45205 -0.43811 -0.42437 -0.40558 -0.38340 -0.37700 -0.35000 -0.33259 -0.33096 -0.32560 -0.32514 -0.32293 -0.30752 -0.27863 -0.26464 -0.12703 -0.09258 -0.03761 -0.02822 -0.02512 -0.01821 0.04372 0.06419 0.08004 0.08852 0.09513 0.12053 0.14841 0.16564 0.18586 0.21122 0.21698 0.22591 0.24888 0.26117 0.26491 0.28910 0.29878 0.30659 0.31022 0.32024 0.33747 0.35127 0.35190 0.35703 0.36984 0.37229 0.38172 0.39859 0.41580 0.41601 0.45684 0.46268 0.47996 0.49053 0.51371 0.56751 0.57588 0.59775 0.61598 0.61893 0.62359 0.63924 0.68518 0.70667 0.71512 0.73432 0.80835 0.85106 0.87365 0.90287 0.92070 0.97411 0.98791 1.03130 1.04158 1.08157 1.11480 1.13699 1.28045 1.30782 1.35680 1.39853 5.84137 5.86754 5.88659 8.84541 22.20362 22.45609 22.52382 22.55547 22.62750 22.63918 22.67790 22.75051 31.46304 31.47906 217.76442 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00157 0.00000 0.00003 0.01282 -0.00255 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97485 1.00919 1.09691 0.91794 1.79805 1.78799 1.80219 0.22696 0.22788 0.22722 0.87178 0.74297 0.91770 0.81078 0.61602 0.93795 1.16040 0.82961 0.95144 0.75067 1.08991 0.81942 0.81901 0.14352 0.19529 0.20537 1.16040 0.82962 0.95125 0.75275 1.09004 0.81644 0.82004 0.14461 0.20097 0.20899 1.17425 0.81395 0.75863 0.33943 0.88567 0.93604 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0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.794045 0.000000 6.282977 8.107753 0.000000 2.799817 2.631935 5.476538 0.000000 4.095975 5.472899 2.634996 2.841544 0.000000 1.806382 3.603631 4.898539 1.422520 2.437434 0.000000 2.769630 4.942395 3.560733 2.465447 1.421359 1.403470 0.000000 4.116093 3.547457 4.907694 1.424341 2.445606 2.445894 2.834371 0.000000 4.628676 4.898395 3.567780 2.459994 1.422731 2.822323 2.464925 1.404118 0.000000 3.096702 1.195270 6.913387 1.436969 4.278402 2.498748 3.785766 2.474727 3.765858 0.000000 5.238836 6.912400 1.195428 4.281111 1.439572 3.752173 2.473313 3.762468 2.481286 5.717971 0.000000 2.896294 5.769456 3.545718 3.454332 2.187475 2.171379 1.092923 3.927294 3.456948 4.667927 2.703578 0.000000 4.972355 3.492390 5.735577 2.172855 3.441630 3.433133 3.927936 1.093654 2.173389 2.678080 4.651263 5.020853 0.000000 5.721876 5.710401 3.546355 3.452062 2.182547 3.915552 3.452964 2.173116 1.093261 4.646076 2.705590 4.357905 2.512167 0.000000 1.8042570 0.6108460 0.4563462 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2707 LenP2D= 9683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.87D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -875.381090953079 -875.357917904241 0.023173048837 -875.462729749523 -0.104811845281 -875.468389852708 -0.005660103185 -875.517371036161 -0.048981183454 -875.519421719758 -0.002050683597 -875.519667854001 -0.000246134243 -875.519679351765 -0.000011497763 -875.519689473985 -0.000010122221 -875.519824684466 -0.000135210481 -875.519824755671 -0.000000071205 -875.519824684094 0.000000071577 -875.519824820900 -0.000000136807 -875.519824838770 -0.000000017870 -875.519824839257 -0.000000000487 -875.519824839333 -0.000000000076 -875.519824839348 -0.000000000015 -875.519824839340 0.000000000009 -875.519824839 18 8.728308458912e+02 -3.190917731337e+03 8.763326665721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 2818572288 MDV= 2788470722 LenX= 2788470722 LenY= 2788454905 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53613468e-01 -3.67151871e-01 2.10849346e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 7 6 6 6 6 6 6 6 6 1 1 1 -0.021161330 0.027709478 -0.000007710 -0.080699167 -0.010017174 -0.000007640 0.072548154 0.005365442 0.000002899 -0.025301177 -0.006520246 -0.000005450 0.013094952 0.000807789 -0.000010934 0.021029992 -0.005456205 0.000020430 0.000521206 0.015554092 -0.000003437 0.011683362 -0.014563324 -0.000017105 -0.002388547 -0.020633765 0.000018601 0.072863384 0.012431490 0.000014239 -0.062465939 -0.003826135 -0.000002092 0.000813327 0.003263955 -0.000000434 -0.004474468 -0.001860046 0.000001997 0.003936250 -0.002255352 -0.000003366 0.080699167 0.024351121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.530277166111 -875.530393972388 -0.000116806277 -875.530393267324 0.000000705064 -875.530395270719 -0.000002003396 -875.530396120821 -0.000000850102 -875.530508331370 -0.000112210549 -875.530508410842 -0.000000079472 -875.530508282752 0.000000128090 -875.530508455696 -0.000000172945 -875.530508466349 -0.000000010652 -875.530508467768 -0.000000001419 -875.530508467811 -0.000000000043 -875.530508467820 -0.000000000009 -875.530508467818 0.000000000002 -875.530508468 14 8.720823454360e+02 -3.169745375235e+03 8.662259990868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078067. IVT= 66442 IEndB= 66442 NGot= 2818572288 MDV= 2788470722 LenX= 2788470722 LenY= 2788454905 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= 7750 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 O O O O O O O O O O O O O O O O O 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 -100.743741 -14.048506 -14.046465 -10.021608 -10.000926 -9.999338 -9.979202 -9.978182 -9.974462 -9.972702 -9.969423 -9.222587 -7.048746 -7.034571 -7.033851 -0.876326 -0.867870 -0.854649 -0.812748 -0.766729 -0.724014 -0.662229 -0.608336 -0.549241 -0.537404 -0.490082 -0.449769 -0.435261 -0.416519 -0.410713 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20.478804 20.497858 20.498314 1.922208 2.208142 2.119372 2.297425 1.748341 2.049336 1.643913 1.560622 1.538695 1.676069 1.347969 1.442242 1.628720 1.027228 1.717079 1.509732 1.224487 1.644742 2.005346 1.905782 1.613239 1.543792 1.486920 2.386624 1.463315 1.719611 1.604729 1.509028 2.461549 2.050856 1.833842 2.009071 1.905881 1.543427 1.363234 1.858923 1.285883 1.397845 1.530423 1.752743 1.309809 1.259382 1.271205 1.600500 1.386433 1.238098 1.215588 1.343920 1.821251 1.728321 1.296642 2.332160 1.585240 1.432165 1.484268 1.692606 2.227918 1.884074 2.229343 1.483938 1.528410 1.545198 1.895968 1.652519 2.278535 1.530883 2.826960 2.778962 2.098582 2.708298 2.416211 1.957519 2.278522 2.173075 3.056008 2.413807 2.011492 2.582370 2.700683 3.717587 4.224620 3.094174 2.995286 3.217713 3.108540 3.159497 3.291597 3.241359 3.336738 2.689347 2.935939 3.893878 3.938181 2.980085 16.514904 16.569962 16.517135 34.882528 57.413846 57.415383 57.407204 57.411370 57.404815 57.389566 57.398439 57.380332 80.060153 80.058296 561.968884 8.720823454360D+02 PT453.900S 2017-08-28T03:58:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N C C C C C C C C H H H 0.065788 0.035372 0.024889 0.535649 0.453634 -0.355870 -0.363157 -0.356047 -0.386103 -0.243825 -0.253612 0.290599 0.277192 0.275492 0.00000 -9.99934 -9.97920 -9.97818 -9.97446 -9.97270 -9.96942 -9.22259 -7.04875 -7.03457 -7.03385 -0.87633 -0.86787 -0.85465 -0.81275 -0.76673 -0.72401 -0.66223 -0.60834 -0.54924 -0.53740 -0.49008 -0.44977 -0.43526 -0.41652 -0.41071 -0.38121 -0.37116 -0.34129 -0.33092 -0.32885 -0.32685 -0.32535 -0.32056 -0.30409 -0.27781 -0.26527 -0.13635 -0.09665 -0.05943 -0.04207 -0.04104 -0.03737 0.02984 0.05719 0.07491 0.07587 0.08796 0.11450 0.14139 0.15700 0.17928 0.20266 0.21723 0.21824 0.24844 0.25643 0.25861 0.28871 0.29784 0.30137 0.31051 0.31159 0.33304 0.34348 0.34985 0.35172 0.36105 0.36905 0.37337 0.39630 0.41143 0.41341 0.44242 0.44832 0.46672 0.48546 0.50522 0.55074 0.56127 0.58340 0.60117 0.60896 0.61693 0.63425 0.68442 0.69471 0.70878 0.73142 0.79808 0.81775 0.82585 0.88496 0.91245 0.95632 0.97103 1.01526 1.02298 1.07198 1.11512 1.12747 1.27282 1.30186 1.33828 1.38277 5.84383 5.87144 5.88777 8.80600 22.19649 22.44523 22.51151 22.53998 22.60935 22.61890 22.66161 22.71934 31.44739 31.45933 217.71308 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74374 -14.04851 -14.04646 -10.02161 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10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97508 1.00950 1.09758 0.92273 1.79695 1.78775 1.80235 0.22736 0.22826 0.22746 0.85387 0.73514 0.91679 0.82022 0.65226 0.95334 1.16049 0.82956 0.95853 0.77312 1.06329 0.81224 0.81235 0.15147 0.20821 0.21769 1.16049 0.82957 0.95784 0.77218 1.06547 0.80963 0.81475 0.15091 0.21274 0.22047 1.17431 0.81401 0.75704 0.37436 0.87916 0.92110 0.82611 -0.07069 -0.39027 0.20381 1.17433 0.81408 0.75953 0.38677 0.87376 0.93623 0.80824 -0.09772 -0.29329 0.21398 1.17447 0.81384 0.74372 0.72862 0.90333 0.81874 0.81645 0.08795 -0.03958 0.24805 1.17437 0.81398 0.75393 0.55615 0.90318 0.94952 0.76277 0.05220 0.17271 0.20913 1.17441 0.81400 0.75781 0.55998 0.92288 0.93602 0.74492 0.07214 0.13940 0.22073 1.17439 0.81404 0.75576 0.56140 0.92803 0.92969 0.75171 0.10654 0.12028 0.22195 1.17456 0.81369 0.78375 0.30997 0.94707 0.79577 0.79681 0.12875 0.26578 0.20853 1.17457 0.81368 0.78650 0.32570 0.95053 0.79225 0.79423 0.13072 0.26533 0.20738 0.50692 0.20320 0.51046 0.21629 0.51063 0.21701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N C C C C C C C C H H H 0.025521 0.013057 0.005950 0.511053 0.424087 -0.295580 -0.347937 -0.342289 -0.363792 -0.224665 -0.240899 0.289877 0.273257 0.272361 0.00000 3.07892844e-01 -4.48410239e-01 -2.01530563e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7826 -1.1397 -0.0001 1.3826 -102.8119 -61.0343 -70.0423 -1.6584 -0.0001 -0.0010 -24.8490 16.9285 7.9205 -1.6584 -0.0001 -0.0010 14.0631 -57.4965 -0.0007 16.9996 -8.6424 -0.0050 10.0144 -15.0041 0.0010 -0.0010 -2963.3846 -723.5478 -73.6832 5.8684 0.0000 77.0974 0.0279 -0.0028 0.0385 -468.1160 -365.7252 -149.2450 0.0112 -0.0003 27.9145 0 -875.5305085 6.895E-9 2.329E-5 -18.474651,12.5859242,5.8887268,-1.2329773,-0.0000556,-0.0007117 C01 [X(C8H3Cl1N2)] 0.3078928 -0.4484102 -0.0000202 @ -0.000007921 0.000017325 0.000000258 -0.000016697 -0.000001735 -0.000000276 0.000024060 0.000001165 -0.000005023 0.000048249 0.000069996 -0.000000485 -0.000009148 0.000008373 -0.000004504 -0.000010992 -0.000084591 -0.000000085 0.000018296 -0.000012565 -0.000000204 -0.000050846 0.000000028 0.000000688 0.000036279 0.000024721 -0.000000778 0.000002474 -0.000015767 0.000000544 -0.000032633 0.000001155 0.000009903 -0.000004735 0.000004686 -0.000000143 0.000013611 -0.000002794 0.000000104 -0.000009996 -0.000009998 0.000000000 159.55199999999996 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000121192 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C8H3ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.55199999999996 0 1 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31978.inp" -scrdir="/scratch/" chk=000121192-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000047 0.003208 0.000721 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.560847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.9064736482 124 288 124 41 41 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 3.794045 0.000000 6.282978 8.107754 0.000000 2.799818 2.631935 5.476539 0.000000 4.095975 5.472899 2.634997 2.841544 0.000000 1.806382 3.603632 4.898539 1.422520 2.437434 0.000000 2.769630 4.942396 3.560733 2.465448 1.421358 1.403470 0.000000 4.116094 3.547457 4.907694 1.424342 2.445607 2.445895 2.834371 0.000000 4.628676 4.898395 3.567780 2.459995 1.422731 2.822323 2.464925 1.404118 0.000000 3.096702 1.195270 6.913387 1.436969 4.278402 2.498748 3.785766 2.474727 3.765858 0.000000 5.238836 6.912400 1.195428 4.281112 1.439572 3.752173 2.473313 3.762468 2.481285 5.717971 0.000000 2.896295 5.769456 3.545718 3.454332 2.187475 2.171379 1.092923 3.927295 3.456948 4.667927 2.703578 0.000000 4.972355 3.492390 5.735578 2.172855 3.441631 3.433134 3.927937 1.093654 2.173390 2.678079 4.651263 5.020853 0.000000 5.721876 5.710401 3.546355 3.452063 2.182547 3.915552 3.452964 2.173116 1.093261 4.646076 2.705590 4.357905 2.512167 0.000000 C8H3ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:9,8,7,11,10,5,4,6,1,3,2/CRV:1.3,2.3,3.3,4.2,5.2,6.3,7.3,8.3,10.1,11.1/rA:14ClN1N1C3C3C3C3C3C3C2C2HHH/rB:;;;;s1s4;s5s6;s4;s5s8;s2s4;s3s5;s7;s8;s9;/rC:;;;;;;;;;;;;;; 1.8042567 0.6108459 0.4563462 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= 2926 NPrTT= 15117 LenC2= 2707 LenP2D= 9683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.87D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -875.407776221358 -875.361381084547 0.046395136811 -875.473176387257 -0.111795302710 -875.478663167427 -0.005486780171 -875.528171378001 -0.049508210573 -875.530173152717 -0.002001774717 -875.530450472066 -0.000277319349 -875.530456676386 -0.000006204320 -875.530468035261 -0.000011358875 -875.530469592651 -0.000001557390 -875.530501214174 -0.000031621523 -875.530501295368 -0.000000081194 -875.530501197882 0.000000097486 -875.530501321258 -0.000000123375 -875.530501335030 -0.000000013773 -875.530501335384 -0.000000000354 -875.530501335423 -0.000000000039 -875.530501335425 -0.000000000002 -875.530501335435 -0.000000000009 -875.530501335 19 8.720822895150e+02 -3.169745106074e+03 8.662258415752e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078763. IVT= 67138 IEndB= 67138 NGot= 2818572288 MDV= 2788470026 LenX= 2788470026 LenY= 2788454209 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31047741. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.56D-15 2.22D-09 XBig12= 5.51D+02 1.41D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.56D-15 2.22D-09 XBig12= 2.70D+02 4.68D+00. 42 vectors produced by pass 2 Test12= 7.56D-15 2.22D-09 XBig12= 1.82D+00 2.66D-01. 42 vectors produced by pass 3 Test12= 7.56D-15 2.22D-09 XBig12= 2.74D-03 6.38D-03. 42 vectors produced by pass 4 Test12= 7.56D-15 2.22D-09 XBig12= 1.11D-06 1.47D-04. 13 vectors produced by pass 5 Test12= 7.56D-15 2.22D-09 XBig12= 1.09D-10 1.27D-06. 2 vectors produced by pass 6 Test12= 7.56D-15 2.22D-09 XBig12= 1.18D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 225 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.898 8.056 102.970 0.001 -0.007 39.388 409.705 28.628 210.270 0.004 -0.015 55.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT300.100S 2017-08-28T03:59:11.000+02:00 -100.74374 -14.04851 -14.04647 -10.02161 -10.00093 -9.99934 -9.97920 -9.97819 -9.97447 -9.97271 -9.96943 -9.22259 -7.04874 -7.03457 -7.03385 -0.87633 -0.86787 -0.85465 -0.81275 -0.76673 -0.72402 -0.66223 -0.60834 -0.54924 -0.53740 -0.49008 -0.44977 -0.43526 -0.41653 -0.41071 -0.38121 -0.37116 -0.34129 -0.33092 -0.32885 -0.32685 -0.32535 -0.32056 -0.30409 -0.27781 -0.26527 -0.13635 -0.09666 -0.05943 -0.04207 -0.04104 -0.03737 0.02984 0.05719 0.07490 0.07587 0.08795 0.11451 0.14139 0.15698 0.17925 0.20258 0.21713 0.21821 0.24843 0.25641 0.25858 0.28869 0.29782 0.30134 0.31046 0.31158 0.33307 0.34347 0.34982 0.35171 0.36104 0.36901 0.37336 0.39627 0.41143 0.41342 0.44238 0.44831 0.46674 0.48549 0.50525 0.55079 0.56126 0.58342 0.60117 0.60900 0.61696 0.63434 0.68442 0.69479 0.70885 0.73146 0.79819 0.81778 0.82582 0.88498 0.91245 0.95631 0.97100 1.01520 1.02289 1.07200 1.11507 1.12745 1.27277 1.30184 1.33828 1.38278 5.84392 5.87147 5.88789 8.80603 22.19649 22.44523 22.51151 22.53997 22.60935 22.61889 22.66160 22.71933 31.44739 31.45933 217.71309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N C C C C C C C C H H H 0.025562 0.013098 0.005949 0.511033 0.424051 -0.295600 -0.347942 -0.342338 -0.363715 -0.224745 -0.240908 0.289917 0.273282 0.272357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N C C C C C C C C 0.025562 0.013098 0.005949 0.511033 0.424051 -0.295600 -0.058025 -0.069056 -0.091358 -0.224745 -0.240908 0.00000 3.65809058e-01 -4.02310254e-01 -2.00650908e-05 1.81897637e+02 8.05602734e+00 1.02970313e+02 1.20840978e-03 -6.54481902e-03 3.93876672e+01 -5.3588 0.0020 0.0026 0.0035 3.0726 9.3298 76.3950 118.9922 136.6714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.3939 118.9921 136.6713 151.0058 213.7673 276.6536 364.5493 372.1040 388.4135 451.7229 519.9629 528.9586 594.4540 626.5711 647.3120 685.3139 742.2759 856.7827 859.8261 908.5171 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