Gaussian 09 GINC-KIMIK2133 CBGUSER 000035248 EM64L-G09RevD.01 5-May-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 167.53599999999994 0 1 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18514.inp" -scrdir="/scratch/" chk=000035248.chk nprocshared=8 mem=31GB #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 000035248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 14 14 14 12 12 12 12 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 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 2 3 3 4 4 5 5 5 6 6 8 11 10 8 9 8 10 9 10 9 13 14 7 11 11 12 1.7081 1.3429 1.3428 1.3428 1.3428 1.3428 1.3427 1.4118 1.0106 1.0106 1.1408 1.3303 1.4493 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 13 2 2 3 2 2 4 1 1 3 6 6 8 2 3 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 9 10 10 13 14 14 3 11 11 4 5 5 3 4 4 8 12 12 113.3683 113.3619 113.3704 119.46 119.4572 121.0828 126.6318 116.6535 116.7146 126.6276 116.7076 116.6647 116.6799 116.6798 126.64 122.2478 118.5548 119.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 11 11 1 1 -1 -2 180.0143 estimate D2E/DX2|estimate D2E/DX2 180.003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 9 9 8 8 10 10 8 8 10 10 9 9 13 13 14 14 2 2 3 3 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 9 9 8 8 10 10 9 9 10 10 9 9 9 9 11 11 11 11 3 11 4 5 2 11 1 4 2 5 1 3 2 4 2 4 6 12 6 12 0.0091 179.8887 -0.0083 -179.8864 -0.0152 -179.8948 179.855 0.022 0.0139 179.892 -179.8544 -0.0214 179.9371 0.0466 -0.061 -179.9516 179.9501 0.0042 -0.1579 179.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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= 2686 LenP2D= 9532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.26D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01437 0.01464 0.01536 0.01536 0.02012 0.02063 0.02448 0.02448 0.02449 0.02482 0.08085 0.11822 0.14269 0.16009 0.16066 0.16697 0.22370 0.24202 0.25000 0.25027 0.25129 0.25607 0.29561 0.33637 0.39252 0.43409 0.45873 0.45901 0.50665 0.51826 0.54846 0.56576 0.57208 0.59595 0.61426 1.22465 RFO step: Lambda=-1.93803817D-06. 1 2 3 0.00180755 0.00000616 0.00000000 0.00000643 0.00000022 0.00000022 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.43027 2.58707 2.59491 2.62530 2.54569 2.61909 2.54350 2.57807 1.92280 1.92214 2.22302 2.51007 2.72914 2.05909 2.00147 1.98178 1.97988 2.07804 2.08338 2.12177 2.18056 2.04398 2.05865 2.18390 2.05957 2.03972 2.02373 2.02067 2.23878 2.10261 2.06107 2.11950 3.13015 3.13824 0.00010 3.14157 -0.00007 3.14159 0.00003 -3.14144 -3.14126 -0.00023 -0.00009 3.14144 3.14128 0.00026 3.14157 0.00004 0.00000 -3.14154 3.14129 0.00052 -0.00041 -3.14118 -0.00018 0.00015 0.00014 0.00017 0.00009 0.00015 0.00013 0.00006 0.00002 0.00005 0.00043 -0.00005 0.00003 -0.00007 0.00011 0.00004 0.00009 -0.00002 -0.00001 0.00003 -0.00007 -0.00001 0.00008 -0.00013 0.00006 0.00007 0.00003 0.00000 -0.00004 -0.00014 0.00010 0.00005 0.00049 0.00042 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00004 -0.00003 -0.00028 0.00033 0.00064 0.00013 -0.00001 0.00040 -0.00013 0.00015 0.00000 0.00001 0.00054 0.00000 0.00016 0.00001 -0.00033 -0.00013 -0.00007 0.00003 0.00006 -0.00008 0.00025 -0.00037 0.00012 0.00000 -0.00014 0.00013 -0.00010 -0.00018 0.00027 -0.00018 0.00006 0.00012 0.00434 0.00358 -0.00021 0.00007 0.00017 0.00009 -0.00010 -0.00039 -0.00080 0.00055 0.00019 0.00027 0.00076 -0.00059 -0.00001 -0.00009 -0.00003 -0.00011 0.00038 -0.00060 0.00064 -0.00034 -0.00068 0.00003 -0.00029 0.00003 0.00021 -0.00022 0.00039 -0.00005 0.00004 0.00008 -0.00017 -0.00008 -0.00015 -0.00016 0.00056 0.00026 0.00041 -0.00015 -0.00013 0.00027 -0.00038 0.00029 0.00009 -0.00038 0.00026 0.00012 0.00024 0.00022 -0.00046 -0.00021 0.00018 0.00003 0.00166 -0.00004 0.00042 0.00005 -0.00037 -0.00023 0.00023 0.00060 0.00159 -0.00110 -0.00032 -0.00045 -0.00155 0.00114 0.00003 0.00016 0.00008 0.00021 -0.00003 0.00013 -0.00037 -0.00021 -0.00096 0.00036 0.00035 0.00016 0.00020 0.00017 0.00026 0.00010 0.00004 0.00009 0.00037 -0.00008 0.00001 -0.00015 0.00024 0.00013 0.00034 -0.00012 -0.00007 0.00019 -0.00014 -0.00008 0.00021 -0.00038 0.00012 0.00026 0.00015 0.00004 -0.00019 -0.00039 0.00023 0.00015 0.00600 0.00354 0.00020 0.00012 -0.00020 -0.00014 0.00013 0.00021 0.00079 -0.00055 -0.00013 -0.00019 -0.00079 0.00055 0.00002 0.00007 0.00004 0.00010 0.00035 -0.00048 0.00027 -0.00055 3.42932 2.58742 2.59526 2.62546 2.54589 2.61926 2.54377 2.57817 1.92284 1.92223 2.22338 2.50999 2.72915 2.05894 2.00171 1.98191 1.98022 2.07792 2.08331 2.12196 2.18042 2.04391 2.05886 2.18352 2.05969 2.03997 2.02388 2.02071 2.23860 2.10223 2.06131 2.11965 3.13615 3.14178 0.00030 -3.14150 -0.00027 3.14145 0.00017 -3.14122 -3.14047 -0.00078 -0.00022 3.14125 3.14049 0.00081 3.14159 0.00011 0.00004 -3.14144 -3.14155 0.00005 -0.00014 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000488 0.000127 0.007168 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.617693e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 5 5 6 6 8 11 10 8 9 8 10 9 10 9 13 14 7 11 11 12 1.8152 1.369 1.3732 1.3892 1.3471 1.386 1.346 1.3643 1.0175 1.0172 1.1764 1.3283 1.4442 1.0896 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 8 8 9 9 9 13 2 2 3 2 2 4 1 1 3 6 6 8 2 3 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 9 10 10 13 14 14 3 11 11 4 5 5 3 4 4 8 12 12 114.676 113.5479 113.4386 119.0627 119.3687 121.5686 124.9366 117.1117 117.9517 125.1281 118.0048 116.8671 115.9514 115.7757 128.2729 120.4708 118.0907 121.4384 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A19 7 6 11 1 -1 179.3446 -DE/DX|=|0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 9 9 8 8 10 10 8 8 10 10 9 9 13 13 14 14 2 2 3 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 9 9 8 8 10 10 9 9 10 10 9 9 9 9 11 11 11 3 11 4 5 2 11 1 4 2 5 1 3 2 4 2 4 6 12 6 0.0056 -180.0013 -0.0038 180.0 0.002 -179.9911 -179.9808 -0.0133 -0.0052 179.991 179.9823 0.0148 179.9987 0.0022 -0.0003 -179.9968 -180.0172 0.03 -0.0237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.53599999999994 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.389157 0.000000 2.603980 2.399651 0.000000 2.603841 2.399557 2.399571 0.000000 4.947974 2.345287 4.092995 2.344751 0.000000 5.172858 3.610154 2.763782 4.969598 5.929954 0.000000 5.590488 4.710025 3.487308 5.836682 7.001313 1.140805 0.000000 3.820136 1.342897 1.342790 2.681090 3.538301 2.434695 3.468365 0.000000 3.820114 1.342813 2.681204 1.342819 1.411793 4.677904 5.702472 2.244329 0.000000 1.708129 2.681031 1.342835 1.342665 3.537773 4.103321 4.810847 2.244175 2.244166 0.000000 4.980695 2.376973 2.377663 4.130388 4.722047 1.330318 2.471124 1.449299 3.573445 3.573820 0.000000 5.965317 2.599997 3.373290 4.765396 4.837705 2.093727 3.149775 2.207047 3.932949 4.448316 1.101436 0.000000 5.010683 3.261297 4.673403 2.531752 1.010602 6.770357 7.804127 4.341688 2.101876 3.859536 5.617615 5.810962 0.000000 5.853800 2.532543 4.673783 3.260894 1.010616 6.106405 7.224664 3.860466 2.101858 4.341428 4.815847 4.698128 1.759897 0.000000 1.2171657 0.7602733 0.4679685 -14.01963 -14.01790 -10.03262 -10.03165 -10.00896 -9.96804 -9.19959 -7.02504 -7.01215 -7.01000 -1.08029 -0.98946 -0.88958 -0.87613 -0.81997 -0.80795 -0.79621 -0.65769 -0.61975 -0.55551 -0.53908 -0.49710 -0.47711 -0.47007 -0.45768 -0.44112 -0.42329 -0.40956 -0.38724 -0.35782 -0.34229 -0.32953 -0.28409 -0.27066 -0.23692 -0.23439 -0.23408 -0.21821 -0.11999 -0.09642 -0.07337 -0.01364 0.02416 0.06003 0.07036 0.09047 0.11044 0.13001 0.15489 0.17056 0.18528 0.19241 0.22260 0.23062 0.23646 0.26428 0.27499 0.28037 0.31988 0.32180 0.33774 0.33785 0.35690 0.38074 0.39131 0.39845 0.40901 0.42887 0.43687 0.46515 0.47264 0.49620 0.50808 0.52197 0.54015 0.55915 0.56186 0.58829 0.61412 0.62591 0.63245 0.65230 0.69029 0.69736 0.70275 0.72177 0.75710 0.76734 0.81761 0.83713 0.84683 0.88223 0.90631 0.92605 0.96055 1.07230 1.09757 1.12277 1.27859 1.29616 1.33854 1.35322 1.40823 1.49012 5.86239 5.88828 5.89127 8.86150 22.34722 22.42254 22.43169 22.58789 31.19603 31.43126 31.47547 31.50071 31.52162 31.54854 217.78057 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|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 -100.71829 -14.16799 -14.12014 -14.03197 -14.02103 -14.01963 -14.01790 -10.03262 -10.03165 -10.00896 -9.96804 -9.19959 -7.02504 -7.01215 -7.01000 -1.08029 -0.98946 -0.88958 -0.87613 -0.81997 -0.80795 -0.79621 -0.65769 -0.61975 -0.55551 -0.53908 -0.49710 -0.47711 -0.47007 -0.45768 -0.44112 -0.42329 -0.40956 -0.38724 -0.35782 -0.34229 -0.32953 -0.28409 -0.27066 -0.23692 -0.23439 -0.23408 -0.21821 -0.11999 -0.09642 -0.07337 -0.01364 0.02416 0.06003 0.07036 0.09047 0.11044 0.13001 0.15489 0.17056 0.18528 0.19241 0.22260 0.23062 0.23646 0.26428 0.27499 0.28037 0.31988 0.32180 0.33774 0.33785 0.35690 0.38074 0.39131 0.39845 0.40901 0.42887 0.43687 0.46515 0.47264 0.49620 0.50808 0.52197 0.54015 0.55915 0.56186 0.58829 0.61412 0.62591 0.63245 0.65230 0.69029 0.69736 0.70275 0.72177 0.75710 0.76734 0.81761 0.83713 0.84683 0.88223 0.90631 0.92605 0.96055 1.07230 1.09757 1.12277 1.27859 1.29616 1.33854 1.35322 1.40823 1.49012 5.86239 5.88828 5.89127 8.86150 22.34722 22.42254 22.43169 22.58789 31.19603 31.43126 31.47547 31.50071 31.52162 31.54854 217.78057 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00156 0.00000 0.00000 0.00003 0.00362 0.00783 0.01013 0.00451 0.00625 0.02752 0.00391 -0.01293 -0.00280 -0.00773 -0.00660 -0.00379 0.00000 -0.00051 -0.00001 -0.00897 -0.00049 0.00298 0.00000 0.00000 0.00023 0.00000 0.00000 -0.00131 -0.00003 0.00052 0.00000 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.97475 1.00917 1.10072 0.89050 1.80429 1.78326 1.80107 0.22640 0.22801 0.22738 0.95224 0.68456 0.90266 0.93124 0.51081 0.93039 1.15963 0.83038 0.88387 0.70969 0.92344 1.13703 0.91741 -0.10151 0.30138 0.30005 1.15966 0.83035 0.88521 0.71038 1.06043 0.99877 0.91139 0.14037 0.01227 0.29667 1.15965 0.83041 0.88597 0.68964 1.11139 0.94567 0.91770 0.21231 -0.07191 0.29683 1.15910 0.83135 0.82364 0.72990 0.96556 0.98163 1.19299 0.18795 0.18822 0.53642 1.15949 0.83060 0.90043 0.48488 1.02294 0.98752 1.01548 0.04736 0.15935 0.30259 1.16049 0.82951 0.95967 0.83842 0.89139 0.77906 0.99710 0.14326 0.13472 0.24011 1.17438 0.81415 0.78918 0.25091 0.91999 0.88562 0.77673 -0.03638 0.10562 0.20020 1.17440 0.81427 0.78750 0.21140 0.88029 0.88616 0.78070 0.10331 0.14570 0.18174 1.17432 0.81420 0.78192 0.45114 0.91111 0.86727 0.80572 0.27336 0.00533 0.22001 1.17409 0.81447 0.73758 0.48261 0.80109 0.90442 0.97077 0.04995 0.14744 0.27786 0.49599 0.21346 0.49062 0.17254 0.49100 0.17494 -1.0120 -3.8953 0.0059 4.0246 -62.3266 -67.3342 -69.7944 2.6027 -0.0089 -0.0156 4.1584 -0.8491 -3.3093 2.6027 -0.0089 -0.0156 -17.7138 -70.2676 -0.0738 1.4826 -67.5984 0.0787 13.3463 -14.1825 0.0377 0.0198 -1571.3558 -1001.9361 -69.1004 103.5728 -0.1137 88.1778 -0.1700 0.0840 -0.0800 -392.7817 -297.5687 -197.4957 -0.1927 -0.0515 15.0107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53599999999994 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.528997 0.000000 2.692573 2.445923 0.000000 2.689148 2.448807 2.423331 0.000000 5.031566 2.346494 4.104144 2.343309 0.000000 5.261469 3.619727 2.770168 4.993734 5.933385 0.000000 5.638786 4.745301 3.482622 5.859464 7.022521 1.176370 0.000000 3.964149 1.369017 1.389247 2.744428 3.560755 2.407394 3.463187 0.000000 3.957766 1.373166 2.740039 1.385963 1.364258 4.715387 5.756395 2.308559 0.000000 1.815223 2.713775 1.347120 1.345963 3.528831 4.112140 4.811120 2.289129 2.283974 0.000000 5.119592 2.400413 2.428288 4.188625 4.746141 1.328272 2.504598 1.444199 3.630411 3.617487 0.000000 6.111502 2.652208 3.427439 4.848129 4.905577 2.077158 3.171150 2.216879 4.014976 4.502369 1.089625 0.000000 5.064483 3.268621 4.674042 2.508982 1.017501 6.770889 7.816371 4.366516 2.060370 3.837691 5.643708 5.881494 0.000000 5.951435 2.528956 4.697025 3.271632 1.017153 6.119282 7.263103 3.882400 2.063225 4.343140 4.841742 4.771288 1.775823 0.000000 1.1582317 0.7496338 0.4550897 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 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= 2682 LenP2D= 9477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.36D-03 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= 120 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -941.835531489781 -941.749798753269 0.085732736512 -941.546820238257 0.202978515012 -941.812693058911 -0.265872820654 -941.967737151816 -0.155044092905 -942.011240367068 -0.043503215252 -942.041503148543 -0.030262781474 -942.045011567315 -0.003508418772 -942.045413505057 -0.000401937742 -942.045457845882 -0.000044340825 -942.045466514594 -0.000008668712 -942.045516547250 -0.000050032656 -942.045515873204 0.000000674046 -942.045516691383 -0.000000818179 -942.045516712223 -0.000000020841 -942.045516834966 -0.000000122742 -942.045516840217 -0.000000005251 -942.045516840328 -0.000000000111 -942.045516840348 -0.000000000020 -942.045516840352 -0.000000000004 -942.045516840 20 9.393383286618e+02 -3.483289631244e+03 9.692224075031e+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= 4160749568 MDV= 4130648002 LenX= 4130648002 LenY= 4130632185 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. -3.98161023e-01 -1.53251531e+00 2.30541814e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 7 7 7 7 7 6 6 6 6 1 1 1 -0.006075262 0.045460974 -0.000008270 0.002604309 -0.019590668 -0.000062167 -0.000408102 0.030169906 -0.000119351 -0.010242134 0.023051494 -0.000105807 0.026933300 0.021531739 -0.000146420 -0.068313511 -0.045929798 0.000060170 0.064563079 0.045462087 -0.000046174 0.042200821 -0.022219973 0.000159425 -0.053207942 -0.048896356 0.000251121 0.001869822 -0.021716004 0.000135177 -0.000018763 -0.013985862 -0.000088864 0.002117414 0.007931800 -0.000016506 -0.004628726 0.003991223 -0.000009358 0.002605695 -0.005260562 -0.000002976 0.068313511 0.025141499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.059147502883 -942.059325042297 -0.000177539415 -942.059318211405 0.000006830893 -942.059325748158 -0.000007536753 -942.059328108836 -0.000002360678 -942.059329850206 -0.000001741370 -942.059329860147 -0.000000009941 -942.059329862495 -0.000000002348 -942.059329862595 -0.000000000100 -942.059329862606 -0.000000000012 -942.059329862623 -0.000000000017 -942.059329863 11 9.387359929186e+02 -3.462899441732e+03 9.595032985255e+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= 4160749568 MDV= 4130648002 LenX= 4130648002 LenY= 4130632185 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. (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 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 -100.707009 -14.167176 -14.123518 -14.045930 -14.025061 -14.023894 -14.023861 -10.038585 -10.034535 -10.016190 -9.976174 -9.186047 -7.011997 -6.998629 -6.997004 -1.057727 -0.972348 -0.892022 -0.861919 -0.822689 -0.808065 -0.767332 -0.657067 -0.617308 -0.552627 -0.545713 -0.498426 -0.477333 -0.463417 -0.460838 -0.430431 -0.412834 -0.410240 -0.385167 -0.353807 -0.335917 -0.330191 -0.273444 -0.264979 -0.239849 -0.235999 -0.234725 -0.222482 -0.131108 -0.105122 -0.074360 -0.022001 -0.016335 0.049955 0.058521 0.084502 0.095615 0.115167 0.151470 0.166894 0.173824 0.180282 0.224831 0.230987 0.242933 0.258157 0.271429 0.284969 0.318202 0.324373 0.335654 0.341399 0.355780 0.374512 0.380328 0.385331 0.403166 0.427345 0.428662 0.451924 0.466426 0.491705 0.493367 0.518737 0.519282 0.541279 0.555844 0.589705 0.605509 0.623369 0.627943 0.646790 0.692026 0.697703 0.699964 0.726435 0.747898 0.761241 0.799890 0.826007 0.836622 0.879162 0.899658 0.916728 0.973474 1.063215 1.099652 1.117697 1.279897 1.299672 1.325781 1.352617 1.404424 1.487350 5.872881 5.895542 5.902682 8.822215 22.330714 22.409348 22.422402 22.578364 31.203255 31.423692 31.469600 31.481979 31.498582 31.540862 217.726720 137.016780 22.041208 22.048277 22.045613 22.045370 22.045188 22.045317 15.957817 15.956867 15.956837 15.955006 21.398033 20.478528 20.496844 20.498639 2.436204 1.812097 1.973341 2.070109 2.073961 2.094501 2.842120 1.881879 2.037970 1.535605 1.692385 1.614171 1.687145 1.811842 1.544512 1.255371 2.146994 1.995698 1.788263 1.436838 1.457298 2.094813 2.362419 2.276573 1.792987 1.982241 2.021679 1.662657 2.240665 2.069866 1.987946 2.077462 3.006607 1.406776 2.287334 1.616348 1.261414 2.359227 1.269615 1.878602 1.956806 2.164003 1.176710 1.517797 1.549655 1.670401 1.379313 1.778774 2.101758 1.947952 1.437753 2.033802 1.870131 2.549773 1.484906 2.770162 1.994742 1.847487 1.803841 3.045455 2.121376 2.022447 3.225026 2.005054 3.435401 2.905255 2.022897 2.366771 2.589717 2.194416 2.107606 2.423887 2.659525 2.597372 2.775566 2.609470 2.998801 2.847196 3.178065 2.776595 2.766131 2.555358 3.048674 2.969757 2.379211 3.221942 2.670064 3.478697 3.669731 3.397195 3.880574 3.908225 3.886886 4.178359 16.518021 16.514807 16.582740 34.869721 57.404998 57.402253 57.399374 57.389231 80.080943 80.072462 80.074729 80.062184 80.068077 80.068719 561.943571 9.387359929186D+02 PT462.900S Fri May 5 18:05:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N N N C C C C H H H 0.074695 -0.061373 -0.005505 0.022352 -0.596755 0.089370 0.026270 0.119591 0.034526 -0.304364 -0.360271 0.290558 0.336846 0.334060 0.00000 -14.02389 -14.02386 -10.03858 -10.03453 -10.01619 -9.97617 -9.18605 -7.01200 -6.99863 -6.99700 -1.05773 -0.97235 -0.89202 -0.86192 -0.82269 -0.80807 -0.76733 -0.65707 -0.61731 -0.55263 -0.54571 -0.49843 -0.47733 -0.46342 -0.46084 -0.43043 -0.41283 -0.41024 -0.38517 -0.35381 -0.33592 -0.33019 -0.27344 -0.26498 -0.23985 -0.23600 -0.23473 -0.22248 -0.13111 -0.10512 -0.07436 -0.02200 -0.01633 0.04996 0.05852 0.08450 0.09562 0.11517 0.15147 0.16689 0.17382 0.18028 0.22483 0.23099 0.24293 0.25816 0.27143 0.28497 0.31820 0.32437 0.33565 0.34140 0.35578 0.37451 0.38033 0.38533 0.40317 0.42735 0.42866 0.45192 0.46643 0.49171 0.49337 0.51874 0.51928 0.54128 0.55584 0.58970 0.60551 0.62337 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74386 1.22398 0.97503 1.00965 1.09841 0.90522 1.80379 1.78187 1.80144 0.22692 0.22881 0.22776 0.94020 0.65805 0.90261 0.95194 0.56005 0.95787 1.15970 0.83036 0.88347 0.73530 0.90518 1.12456 0.91445 -0.08465 0.31485 0.31281 1.15973 0.83032 0.88593 0.73664 1.05302 0.97517 0.90948 0.13562 0.02801 0.30547 1.15972 0.83037 0.88735 0.71403 1.10293 0.92343 0.91721 0.21299 -0.05421 0.30647 1.15907 0.83134 0.82548 0.72144 0.97693 0.99165 1.18680 0.18089 0.18753 0.51341 1.15952 0.83063 0.89964 0.50784 1.01083 0.98236 1.00934 0.05811 0.15031 0.31019 1.16060 0.82944 0.96880 0.86146 0.85729 0.76709 1.00070 0.14460 0.13782 0.25470 1.17447 0.81418 0.78922 0.28171 0.90961 0.86344 0.76861 -0.03778 0.09136 0.20647 1.17445 0.81429 0.78871 0.21608 0.87774 0.87503 0.77411 0.09575 0.13968 0.18443 1.17442 0.81425 0.77400 0.48895 0.89934 0.83228 0.79122 0.26382 0.00461 0.21806 1.17410 0.81445 0.74207 0.47706 0.80720 0.91045 0.95973 0.04553 0.13985 0.26665 0.50044 0.20131 0.48509 0.16733 0.48607 0.17114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N N N C C C C H H H 0.002537 -0.096038 -0.019395 -0.000293 -0.574540 0.081223 0.017508 0.138719 0.059712 -0.260961 -0.337088 0.298251 0.347578 0.342787 0.00000 -4.74757985e-01 -1.92568174e+00 9.11016513e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2067 -4.8946 0.0023 5.0412 -60.3833 -68.5913 -70.2127 3.9112 0.0051 0.0000 6.0125 -2.1956 -3.8170 3.9112 0.0051 0.0000 -20.6746 -79.5463 -0.0885 2.3374 -73.5822 0.0313 13.4014 -15.9630 -0.0214 0.0150 -1558.8371 -1071.5756 -69.7512 120.5336 0.2755 102.0540 0.1798 0.1422 0.2532 -401.7352 -300.9513 -208.3817 0.0677 0.0246 18.2229 0 -942.0593299 4.32E-9 1.835E-4 4.470168,-1.6323514,-2.8378166,2.9078586,0.0037547,0.0000361 C01 [X(C4H3Cl1N6)] -0.474758 -1.9256817 0.000911 @ 0.000015393 -0.000176915 0.000014805 0.000016904 -0.000007265 -0.000007680 -0.000019234 0.000098774 0.000014778 -0.000000222 0.000054105 0.000023353 -0.000059281 -0.000038166 -0.000003054 -0.000692333 0.000111941 -0.000332246 0.000478899 0.000083962 0.000190056 0.000265301 -0.000014591 0.000067671 -0.000217152 -0.000157859 0.000000837 0.000004337 0.000361609 -0.000065535 0.000228548 -0.000375007 0.000058650 -0.000033595 0.000062971 0.000038991 -0.000009629 0.000038039 0.000001136 0.000022064 -0.000041599 -0.000001764 167.53599999999994 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035248 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.53599999999994 0 1 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27578.inp" -scrdir="/scratch/" chk=000035248-Freq.chk nprocshared=8 mem=31GB #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 000035248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 14 14 14 12 12 12 12 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 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| 0.000737 0.000192 0.007909 0.002205 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.058374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.6008193456 124 288 124 43 43 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 0 167.53599999999994 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 4.528998 0.000000 2.692574 2.445923 0.000000 2.689148 2.448808 2.423331 0.000000 5.031566 2.346494 4.104144 2.343309 0.000000 5.261470 3.619726 2.770168 4.993734 5.933384 0.000000 5.638786 4.745300 3.482622 5.859464 7.022520 1.176370 0.000000 3.964149 1.369017 1.389247 2.744428 3.560756 2.407393 3.463187 0.000000 3.957767 1.373166 2.740038 1.385963 1.364259 4.715387 5.756394 2.308560 0.000000 1.815223 2.713775 1.347119 1.345963 3.528832 4.112140 4.811120 2.289129 2.283974 0.000000 5.119592 2.400412 2.428287 4.188624 4.746141 1.328272 2.504598 1.444198 3.630411 3.617487 0.000000 6.111503 2.652208 3.427439 4.848129 4.905577 2.077158 3.171150 2.216879 4.014975 4.502370 1.089626 0.000000 5.064483 3.268620 4.674042 2.508982 1.017501 6.770889 7.816371 4.366517 2.060371 3.837692 5.643707 5.881494 0.000000 5.951435 2.528955 4.697025 3.271633 1.017154 6.119282 7.263103 3.882400 2.063225 4.343141 4.841742 4.771288 1.775823 0.000000 C4H3ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53599999999994 AuxInfo=1/0/N:11,8,10,9,1,5,7,6,3,2,4/CRV:1.3,2.3,3.3,4.3,7.1,8.2,9.2,10.2,11.2/rA:14ClN2N2N2NN2N1C3C3C3C3HHH/rB:;;;;;s6;s2s3;s2s4s5;s1s3s4;s6s8;s11;s5;s5;/rC:;;;;;;;;;;;;;; 1.1582316 0.7496338 0.4550897 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= 2682 LenP2D= 9477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.36D-03 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 -941.860208165542 -941.778419656806 0.081788508736 -941.569132912983 0.209286743824 -941.828890111844 -0.259757198861 -941.973896962093 -0.145006850250 -941.963727204587 0.010169757506 -942.028888404670 -0.065161200083 -942.058356633577 -0.029468228907 -942.059195021445 -0.000838387867 -942.059389422536 -0.000194401091 -942.059394231441 -0.000004808905 -942.059345640684 0.000048590758 -942.059344823804 0.000000816879 -942.059345792086 -0.000000968282 -942.059345731793 0.000000060293 -942.059345868633 -0.000000136840 -942.059345875649 -0.000000007016 -942.059345875701 -0.000000000052 -942.059345875737 -0.000000000035 -942.059345875751 -0.000000000015 -942.059345876 20 9.387358591379e+02 -3.462899035158e+03 9.595030107993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078267. IVT= 66642 IEndB= 66642 NGot= 4160749568 MDV= 4130647802 LenX= 4130647802 LenY= 4130631985 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31041117. 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= 7.74D-15 2.22D-09 XBig12= 5.91D+02 2.08D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.74D-15 2.22D-09 XBig12= 2.91D+02 4.40D+00. 42 vectors produced by pass 2 Test12= 7.74D-15 2.22D-09 XBig12= 1.54D+00 2.49D-01. 42 vectors produced by pass 3 Test12= 7.74D-15 2.22D-09 XBig12= 3.10D-03 9.71D-03. 40 vectors produced by pass 4 Test12= 7.74D-15 2.22D-09 XBig12= 2.10D-06 2.32D-04. 14 vectors produced by pass 5 Test12= 7.74D-15 2.22D-09 XBig12= 3.81D-10 3.26D-06. 2 vectors produced by pass 6 Test12= 7.74D-15 2.22D-09 XBig12= 1.07D-13 6.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.547 -20.210 122.608 -0.016 0.022 37.042 369.502 -100.417 286.560 -0.119 0.128 53.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255.900S Fri May 5 18:06:13 2017 -100.70701 -14.16718 -14.12352 -14.04593 -14.02507 -14.02389 -14.02387 -10.03859 -10.03454 -10.01619 -9.97618 -9.18605 -7.01200 -6.99863 -6.99701 -1.05773 -0.97235 -0.89203 -0.86192 -0.82269 -0.80807 -0.76734 -0.65707 -0.61731 -0.55263 -0.54572 -0.49843 -0.47734 -0.46342 -0.46084 -0.43044 -0.41284 -0.41024 -0.38517 -0.35381 -0.33592 -0.33020 -0.27344 -0.26498 -0.23985 -0.23600 -0.23473 -0.22248 -0.13111 -0.10512 -0.07436 -0.02200 -0.01634 0.04995 0.05850 0.08450 0.09561 0.11516 0.15146 0.16683 0.17375 0.18029 0.22468 0.23096 0.24297 0.25815 0.27140 0.28500 0.31820 0.32436 0.33569 0.34139 0.35581 0.37451 0.38035 0.38532 0.40313 0.42730 0.42866 0.45191 0.46638 0.49170 0.49335 0.51873 0.51929 0.54127 0.55589 0.58970 0.60552 0.62337 0.62794 0.64676 0.69200 0.69767 0.69984 0.72640 0.74787 0.76115 0.79984 0.82600 0.83663 0.87915 0.89963 0.91670 0.97345 1.06321 1.09967 1.11774 1.27986 1.29968 1.32575 1.35256 1.40442 1.48737 5.87289 5.89541 5.90267 8.82217 22.33071 22.40934 22.42239 22.57836 31.20325 31.42368 31.46959 31.48197 31.49857 31.54086 217.72671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N N N C C C C H H H 0.002477 -0.095979 -0.019359 -0.000154 -0.574554 0.081201 0.017535 0.138640 0.059574 -0.260887 -0.337117 0.298255 0.347587 0.342781 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 N N N N C C C C 0.002477 -0.095979 -0.019359 -0.000154 0.115814 0.081201 0.017535 0.138640 0.059574 -0.260887 -0.038862 0.00000 1.27224262e-01 -1.97941655e+00 1.57992843e-04 1.56547140e+02 -2.02101976e+01 1.22607852e+02 -1.61769388e-02 2.17774878e-02 3.70424725e+01 -2.0642 -1.7650 -0.0029 -0.0028 -0.0026 4.3853 81.9113 94.1098 149.8010 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 81.9106 94.1093 149.8007 174.7942 214.1192 241.9322 276.1173 393.7755 428.2603 476.5337 506.7742 533.9736 558.4086 562.7028 580.6914 654.4459 703.2840 714.2154 802.8026 869.9713 911.0224 954.2998 1025.3186 1147.5083 1240.1196 1249.3791 1283.0620 1403.2038 1443.1699 1501.2455 1525.1024 1621.0164 2067.9307 3205.7907 3550.1080 3708.1420 7.3623 14.6214 9.8401 7.2484 5.6846 9.5832 4.6568 15.9170 9.1464 4.7704 6.9268 1.2132 1.1181 7.8370 1.5098 7.1661 7.0647 5.5157 11.0721 10.5941 7.4034 6.8539 2.2425 2.3737 6.1600 5.4988 2.3358 8.1946 5.6534 8.0887 2.4723 1.8594 13.4019 1.0902 1.0446 1.1059 0.0291 0.0763 0.1301 0.1305 0.1536 0.3305 0.2092 1.4541 0.9884 0.6383 1.0481 0.2038 0.2054 1.4620 0.3000 1.8083 2.0588 1.6577 4.2043 4.7241 3.6203 3.6776 1.3890 1.8416 5.5816 5.0572 2.2656 9.5064 6.9373 10.7407 3.3881 2.8788 33.7668 6.6011 7.7571 8.9598 0.4097 0.1201 2.7558 0.2828 8.6454 0.0682 8.2982 8.1503 0.7801 8.0204 0.2899 240.2225 41.8512 7.7779 64.5341 19.3660 45.8506 2.5569 36.2674 13.8614 35.9145 18.0491 12.8681 1.2391 9.1171 226.8448 15.1708 228.4564 227.5118 1143.0477 171.3941 454.8048 440.4223 11.4636 153.1965 58.5976 17 7 7 7 7 7 7 6 6 6 6 1 1 1 0.00 0.00 -0.03 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0.578 13 0.914 1.121 0.527 14 0.918 1.112 0.518 15 0.937 1.073 0.484 0.663410e-22 -22.178218 -51.067234 0.276390e+17 16.441522 37.858003 0.551460e-36 -36.258486 -83.488249 1 0.251350e+01 0.400278 0.921675 2 0.218315e+01 0.339084 0.780769 3 0.135367e+01 0.131513 0.302819 4 0.115111e+01 0.061115 0.140723 5 0.926052e+00 -0.033364 -0.076824 6 0.809763e+00 -0.091642 -0.211014 7 0.697723e+00 -0.156317 -0.359933 8 0.454687e+00 -0.342287 -0.788146 9 0.407404e+00 -0.389975 -0.897950 10 0.352007e+00 -0.453449 -1.044106 11 0.322357e+00 -0.491662 -1.132094 12 0.298397e+00 -0.525205 -1.209329 13 0.278762e+00 -0.554766 -1.277396 14 0.275479e+00 -0.559911 -1.289242 15 0.262233e+00 -0.581312 -1.338521 0.229749e+03 2.361254 5.436988 1 0.306275e+01 0.486111 1.119312 2 0.273968e+01 0.437699 1.007840 3 0.194306e+01 0.288486 0.664264 4 0.175501e+01 0.244279 0.562474 5 0.155241e+01 0.191007 0.439811 6 0.145169e+01 0.161874 0.372729 7 0.135838e+01 0.133022 0.306293 8 0.117583e+01 0.070343 0.161971 9 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