Gaussian 09 GINC-KIMIK2026 CBGUSER 000084565 EM64L-G09RevD.01 14-Jun-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 139.5226 0 1 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18990.inp" -scrdir="/scratch/" chk=000084565.chk nprocshared=4 mem=7GB #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 000084565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 14 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 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 (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 3 4 4 4 5 5 6 6 8 9 7 9 6 11 12 7 13 14 8 9 7 8 10 1.7089 1.3492 1.3466 1.401 1.0112 1.0113 1.4172 1.0163 1.0163 1.3493 1.3465 1.3801 1.3797 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 11 7 7 13 8 3 3 7 2 2 4 5 5 6 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 12 12 13 14 14 9 7 8 8 4 6 6 6 10 10 2 5 5 114.9527 120.062 120.228 119.7098 113.6589 113.6577 111.3328 114.9557 123.3373 121.0275 115.6352 117.8519 123.7507 118.3973 123.7518 114.6858 121.5623 116.5102 116.5359 126.9539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 11 11 12 12 13 13 14 14 9 9 8 8 3 3 8 8 3 3 7 7 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 9 9 6 6 6 6 7 7 7 7 8 8 9 9 7 7 7 7 8 8 8 8 4 6 1 5 7 8 7 8 2 6 2 6 6 10 1 2 2 4 2 4 5 10 5 10 -179.9815 -0.0056 -179.996 -0.0157 0.1021 -179.938 179.9371 -0.1029 115.6056 -64.3716 -115.6725 64.3503 0.0053 -179.9989 179.9961 0.0158 179.9854 -0.0388 0.0235 179.9993 -179.9862 0.0182 -0.0233 179.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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= 2346 NPrTT= 11831 LenC2= 2210 LenP2D= 8066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.01028 0.02101 0.02186 0.02326 0.02371 0.02383 0.02537 0.02688 0.02772 0.06148 0.14321 0.15520 0.15562 0.16038 0.16495 0.19143 0.23156 0.23679 0.24929 0.25722 0.26087 0.27250 0.35403 0.42118 0.44666 0.45032 0.45694 0.45836 0.46619 0.48216 0.51975 0.52837 0.55514 0.58957 0.60831 RFO step: Lambda=-1.84126544D-06. 1 2 3 0.00096193 0.00000263 0.00000000 0.00001890 0.00001875 0.00001875 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 D21 D22 D23 D24 3.43761 2.57698 2.55440 2.65590 1.92878 1.92589 2.61523 1.92688 1.92507 2.59723 2.53965 2.72389 2.66510 2.07229 2.03153 2.06700 2.05889 2.01639 2.04316 2.09411 2.07511 2.00946 2.09628 2.16725 2.01902 2.05893 2.11953 2.10464 2.14958 2.02443 2.10917 2.01661 2.03179 2.23472 3.11797 -0.03678 3.12576 -0.02958 0.69529 -2.48639 -3.01547 0.08604 -0.01336 3.14127 -2.75549 0.39914 -0.01726 3.11902 -3.09905 0.05639 -3.11050 0.01760 0.06789 -3.08720 3.14033 0.00430 -0.03974 3.10742 0.00035 0.00007 -0.00010 0.00017 0.00003 0.00014 -0.00022 -0.00025 -0.00021 0.00007 -0.00005 0.00041 0.00002 -0.00001 0.00001 0.00006 0.00003 -0.00012 0.00001 -0.00023 0.00010 0.00002 -0.00008 0.00005 0.00003 -0.00002 -0.00013 0.00014 -0.00006 0.00005 0.00001 -0.00007 -0.00006 0.00013 -0.00002 -0.00002 -0.00014 0.00010 0.00005 0.00006 -0.00004 -0.00003 -0.00015 -0.00016 0.00014 0.00013 0.00006 0.00005 0.00013 -0.00012 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00029 0.00010 -0.00004 -0.00009 -0.00002 0.00003 0.00046 0.00007 0.00005 -0.00001 -0.00007 0.00002 0.00011 -0.00001 0.00009 0.00010 0.00013 0.00007 -0.00023 -0.00022 -0.00035 -0.00007 -0.00005 0.00002 0.00004 0.00014 -0.00015 0.00000 0.00005 -0.00002 -0.00002 0.00000 -0.00006 0.00008 -0.00026 -0.00050 -0.00158 0.00122 -0.00163 -0.00162 -0.00078 -0.00077 0.00019 0.00042 0.00176 0.00199 0.00038 0.00070 0.00166 -0.00116 -0.00011 -0.00035 -0.00013 -0.00037 0.00017 -0.00016 0.00018 -0.00015 0.00133 0.00004 -0.00038 0.00049 0.00017 0.00029 -0.00048 -0.00021 -0.00008 0.00019 -0.00012 0.00081 -0.00006 -0.00002 -0.00013 -0.00030 -0.00028 -0.00127 -0.00030 -0.00178 -0.00020 0.00009 -0.00046 0.00030 0.00017 -0.00015 -0.00016 0.00031 -0.00031 0.00038 -0.00008 -0.00026 -0.00015 0.00041 0.00080 0.00072 -0.00009 0.00016 0.00378 0.00401 -0.00002 0.00021 -0.00383 -0.00375 0.00233 0.00241 0.00096 0.00017 -0.00072 -0.00097 -0.00047 -0.00055 -0.00069 -0.00077 -0.00041 0.00042 -0.00019 0.00063 0.00162 0.00014 -0.00042 0.00040 0.00015 0.00031 -0.00002 -0.00014 -0.00004 0.00018 -0.00018 0.00083 0.00005 -0.00004 -0.00004 -0.00016 -0.00011 -0.00115 -0.00047 -0.00194 -0.00047 0.00002 -0.00051 0.00032 0.00020 -0.00001 -0.00031 0.00031 -0.00026 0.00036 -0.00010 -0.00025 -0.00021 0.00049 0.00053 0.00022 -0.00166 0.00138 0.00215 0.00240 -0.00082 -0.00057 -0.00365 -0.00334 0.00410 0.00441 0.00135 0.00087 0.00094 -0.00213 -0.00058 -0.00090 -0.00081 -0.00113 -0.00024 0.00026 -0.00001 0.00049 3.43923 2.57712 2.55398 2.65630 1.92893 1.92620 2.61521 1.92673 1.92504 2.59741 2.53946 2.72472 2.66515 2.07226 2.03149 2.06685 2.05878 2.01524 2.04269 2.09217 2.07464 2.00949 2.09577 2.16757 2.01922 2.05893 2.11922 2.10495 2.14932 2.02479 2.10907 2.01635 2.03158 2.23521 3.11850 -0.03655 3.12409 -0.02820 0.69745 -2.48398 -3.01628 0.08547 -0.01701 3.13792 -2.75139 0.40355 -0.01591 3.11989 -3.09811 0.05426 -3.11108 0.01669 0.06707 -3.08833 3.14010 0.00457 -0.03975 3.10791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000120 0.003412 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494943e-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 3 4 4 4 5 5 6 6 8 9 7 9 6 11 12 7 13 14 8 9 7 8 10 1.8191 1.3637 1.3517 1.4054 1.0207 1.0191 1.3839 1.0197 1.0187 1.3744 1.3439 1.4414 1.4103 1.0966 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 7 6 6 11 7 7 13 8 3 3 7 2 2 4 5 5 6 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 12 12 13 14 14 9 7 8 8 4 6 6 6 10 10 2 5 5 116.3981 118.4306 117.9658 115.5308 117.0644 119.9836 118.8953 115.1337 120.1082 124.1742 115.6811 117.9682 121.4402 120.5872 123.1617 115.991 120.8466 115.5431 116.4127 128.0399 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 7 7 11 11 12 12 13 13 14 14 9 9 8 8 3 3 8 8 3 3 7 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 7 7 9 9 6 6 6 6 7 7 7 7 8 8 9 9 7 7 7 7 8 8 8 4 6 1 5 7 8 7 8 2 6 2 6 6 10 1 2 2 4 2 4 5 10 5 178.6464 -2.1072 179.0927 -1.6948 39.8374 -142.4594 -172.7735 4.9297 -0.7655 179.9813 -157.8779 22.8689 -0.9887 178.707 -177.5626 3.2308 -178.2188 1.0081 3.8896 -176.8835 179.9279 0.2465 -2.2767 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 139.5226 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.605329 0.000000 5.794613 3.696202 0.000000 4.973492 2.369662 2.825071 0.000000 2.605647 2.409695 3.677585 4.146444 0.000000 4.393868 2.407059 1.400958 2.402839 2.406851 0.000000 3.840595 1.349158 2.447973 1.417215 2.729234 1.380118 0.000000 3.840954 2.729344 2.420537 3.637463 1.349300 1.379728 2.335815 0.000000 1.708855 1.346590 4.085785 3.573990 1.346544 2.685013 2.272973 2.273092 0.000000 4.660643 3.813752 2.684321 4.549111 2.055028 2.156551 3.344246 1.085745 3.239360 0.000000 6.373723 4.025393 1.011226 2.511630 4.498256 2.098714 2.680423 3.330309 4.685060 3.690294 0.000000 6.351852 4.504363 1.011302 3.836096 3.986502 2.100467 3.350996 2.639365 4.667123 2.473752 1.748994 0.000000 5.596638 3.046001 2.862546 1.016317 4.649150 2.742307 2.048753 4.019374 4.180639 4.836988 2.381150 3.829342 0.000000 5.597187 3.046388 2.861807 1.016337 4.649321 2.742163 2.048756 4.019285 4.181060 4.836747 2.380930 3.829152 1.678500 0.000000 3.2351873 0.9207634 0.7196636 -10.00502 -9.98742 -9.97568 -9.95618 -9.18070 -7.00618 -6.99297 -6.99132 -0.94975 -0.87960 -0.85594 -0.81593 -0.79485 -0.70658 -0.61891 -0.59183 -0.53448 -0.50550 -0.47929 -0.47370 -0.46201 -0.41000 -0.40995 -0.38894 -0.34452 -0.29550 -0.27509 -0.27055 -0.26759 -0.21692 -0.21065 -0.20745 -0.08453 -0.05147 0.01870 0.03914 0.06680 0.07153 0.10872 0.11687 0.12884 0.17131 0.18059 0.21515 0.23189 0.24137 0.24615 0.25337 0.28398 0.31519 0.32053 0.33182 0.34208 0.37957 0.38831 0.39583 0.41123 0.41540 0.43995 0.45388 0.48840 0.50741 0.55499 0.55974 0.58121 0.60300 0.61473 0.62958 0.65567 0.67484 0.68841 0.71415 0.72282 0.73787 0.76887 0.79728 0.82860 0.85035 0.89140 0.93237 0.93736 0.99242 1.01487 1.08672 1.14450 1.21363 1.35377 1.37471 1.41924 1.52917 5.88029 5.90602 5.90932 8.85513 22.31519 22.43154 22.56556 22.67653 31.45675 31.47034 31.49199 31.53805 217.77066 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 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 -100.69925 -14.03793 -14.02099 -14.01863 -14.00115 -10.00502 -9.98742 -9.97568 -9.95618 -9.18070 -7.00618 -6.99297 -6.99132 -0.94975 -0.87960 -0.85594 -0.81593 -0.79485 -0.70658 -0.61891 -0.59183 -0.53448 -0.50550 -0.47929 -0.47370 -0.46201 -0.41000 -0.40995 -0.38894 -0.34452 -0.29550 -0.27509 -0.27055 -0.26759 -0.21692 -0.21065 -0.20745 -0.08453 -0.05147 0.01870 0.03914 0.06680 0.07153 0.10872 0.11687 0.12884 0.17131 0.18059 0.21515 0.23189 0.24137 0.24615 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-0.00001 0.00014 -0.00013 0.00000 0.00000 0.00000 0.01204 0.07123 0.07020 -0.05455 0.01298 -0.07961 0.05580 -0.06066 0.12804 0.12323 -0.00014 -0.15927 0.10637 -0.00733 0.05905 -0.01429 0.00001 0.00001 0.00005 -0.01890 -0.00062 0.02599 -0.01755 0.00009 -0.00003 -0.00013 -0.07996 -0.03356 0.10348 -0.00080 -0.05097 0.04623 0.00023 0.07109 0.08337 -0.01939 0.06111 -0.11119 0.00024 -0.07831 0.00907 -0.03913 -0.00005 -0.11003 -0.00025 0.10881 -0.01230 0.15745 -0.00023 0.02309 0.06972 0.07353 0.00015 0.04545 0.00014 0.04348 0.01558 -0.07131 0.00030 -0.03322 0.00139 -0.07391 0.00011 -0.00011 0.25873 -0.05854 -0.26181 0.08266 0.00103 0.52819 0.32620 -0.31913 0.00131 0.12818 0.59026 -0.47897 0.74494 0.15606 -0.57783 0.04717 -0.32169 0.23746 0.00000 -0.00090 0.00185 0.01041 0.00382 -0.00236 -0.01163 -0.00150 -0.01215 0.00370 -0.00080 -0.01019 0.00202 0.00005 0.00040 0.00036 0.00019 0.00088 0.00096 0.00001 -0.00054 0.00059 0.00152 -0.00009 0.00000 -0.00023 -0.00758 0.01010 0.01462 -0.00149 0.00468 -0.02041 0.02739 -0.01880 0.05555 0.06573 -0.00016 -0.10081 0.06764 -0.00641 0.05200 -0.03815 -0.00004 0.00004 -0.00004 -0.02647 -0.01394 0.05610 -0.06520 -0.00012 -0.00033 -0.00037 -0.52914 -0.56726 1.55025 -0.01346 -1.12008 0.00354 0.00258 0.15592 0.75485 0.33529 0.55826 -0.49657 0.00152 -0.06257 0.58673 0.24262 -0.00007 -0.38633 -0.00018 0.30925 0.07441 0.35482 -0.00052 0.22871 0.30187 0.27806 0.00133 0.06903 -0.00159 0.02221 -0.03221 -0.04199 0.00368 0.56849 0.08075 0.21086 -0.00139 0.00107 -0.97021 -0.45174 1.40988 -1.10088 1.35023 -1.06261 -1.04035 0.50845 -0.00325 -0.05685 -0.42035 0.56664 0.55824 0.01172 0.08587 -0.54747 0.37174 -0.56027 0.00002 0.02168 0.00832 -0.10779 -0.00910 -0.04085 -0.01924 0.02992 -0.03551 -0.02893 -0.02047 0.01286 -0.02229 -0.00001 0.00003 0.00003 -0.00004 0.00020 -0.00018 -0.00006 -0.00004 -0.00006 -0.00016 -0.00001 -0.00003 -0.00004 0.01574 0.05263 -0.04779 0.07660 0.06112 -0.03716 0.06467 0.05766 -0.00946 0.06061 0.21218 0.07449 0.02049 -0.09936 0.05785 0.01848 -0.04045 0.06918 0.01787 -0.00888 -0.00743 0.03568 0.00519 0.03638 -0.06714 0.03227 -0.03668 0.03667 -0.05846 -0.07543 -0.08629 0.01150 0.04497 -0.00433 -0.02832 -0.02517 -0.03371 0.02572 -0.01629 0.02962 0.07584 0.03066 -0.01417 0.02015 -0.09980 0.04549 0.05881 0.02951 0.04788 -0.03120 -0.10444 -0.11724 0.12223 0.04162 -0.05272 -0.07350 -0.06131 -0.16450 -0.17346 0.00456 -0.07084 0.02050 -0.05701 -0.07221 0.01086 -0.04885 0.04154 0.00331 0.03288 0.08878 0.47329 0.29245 0.98140 -0.52230 -0.06686 0.16949 0.05150 -0.05047 -0.30640 -0.26671 -0.10977 -0.62419 0.00364 0.00381 0.00099 0.01291 0.00607 0.00701 0.00057 -0.00156 -0.00889 -0.00930 -0.00269 0.01270 0.00249 0.00005 -0.00006 -0.00017 0.00065 0.00029 0.00137 0.00089 0.00043 0.00053 0.00151 -0.00003 -0.00017 0.00018 -0.01210 0.00426 0.00098 0.00830 0.00823 -0.00744 0.02704 0.02645 -0.00195 0.04603 0.14666 0.04849 0.01255 -0.06442 0.03971 0.00575 -0.02256 0.07231 0.02907 -0.00978 -0.00307 0.00127 0.00695 0.07743 -0.15096 0.10256 -0.68698 0.24508 -0.62508 -0.56689 -0.74556 -0.14258 1.41810 0.16790 0.12241 -0.39423 -0.42858 0.65510 -0.36437 0.52511 0.38268 0.27146 -0.06181 -0.12980 -0.43946 0.13643 -0.23597 -0.04094 0.07231 -0.16314 -0.31704 -0.55939 0.27302 0.20152 0.00998 -0.50979 -0.14069 -0.31351 -1.14656 -0.14111 0.46999 -0.27813 0.37821 -0.38010 1.02907 -0.15856 0.03581 -0.49174 0.74921 -0.30375 -0.95267 -0.67032 -1.47104 0.68333 0.23020 -0.04830 0.31277 0.06223 0.31347 0.13859 0.41284 1.02305 0.01688 -0.01411 0.00492 -0.10817 -0.05448 -0.04755 0.00696 0.01566 0.00246 -0.01166 0.01040 -0.03819 -0.02224 -0.00001 0.00003 0.00003 -0.00004 0.00020 -0.00018 -0.00006 -0.00004 -0.00006 -0.00016 -0.00001 0.00003 -0.00004 0.01574 0.05262 -0.04778 0.07659 0.06112 -0.03715 0.06464 0.05768 -0.00952 0.06045 -0.21220 0.07455 0.02041 0.08228 0.08034 0.01850 0.04047 -0.06918 -0.01787 -0.00888 -0.00745 0.03576 0.00537 -0.03629 0.06710 -0.03224 -0.03672 0.03668 -0.05709 0.07650 -0.08640 0.01169 -0.04471 -0.00433 -0.02833 -0.02513 -0.03384 0.02595 0.01621 0.02957 0.07571 0.03052 0.01428 0.01982 0.09992 0.04552 0.05885 0.02940 -0.04792 -0.03152 -0.10444 -0.11696 -0.12283 0.04152 0.05253 -0.07367 -0.06080 -0.16280 0.17476 0.00342 -0.07099 0.02006 0.05721 0.07232 0.01115 -0.04844 0.04052 0.00449 0.03203 0.08922 0.47275 0.29229 -0.98236 -0.52117 -0.06560 0.16855 0.05279 -0.05022 -0.30637 -0.26693 -0.10949 -0.62456 -0.00362 0.00383 0.00100 0.01291 0.00606 0.00702 0.00055 -0.00155 -0.00888 -0.00931 -0.00268 0.01272 0.00249 0.00005 -0.00006 -0.00017 0.00065 0.00029 0.00137 0.00089 0.00043 0.00052 0.00151 -0.00003 0.00017 0.00018 -0.01210 0.00426 0.00099 0.00830 0.00823 -0.00744 0.02702 0.02644 -0.00197 0.04589 -0.14667 0.04856 0.01247 0.05278 0.05421 0.00578 0.02258 -0.07230 -0.02900 -0.00981 -0.00310 0.00143 0.00732 -0.07733 0.15071 -0.10236 -0.68670 0.24490 -0.61411 0.57867 -0.75034 -0.13793 -1.41623 0.16755 0.12378 -0.39434 -0.42868 0.65796 0.36143 0.52239 0.38218 0.27106 0.06196 -0.13109 0.43911 0.13659 -0.23605 -0.04111 -0.07276 -0.16358 -0.31688 -0.55895 -0.27598 0.20107 -0.01085 -0.50977 -0.13816 -0.30372 1.14869 -0.14809 0.46927 -0.27798 -0.37723 0.38028 1.03018 -0.15805 0.03541 -0.49269 0.74719 -0.30399 -0.95142 -0.66934 1.47239 0.68106 0.22860 -0.04599 0.30889 0.06185 0.31416 0.13917 0.41276 1.02306 -0.01695 -0.01415 0.00495 -0.10812 -0.05448 -0.04749 0.00705 0.01568 0.00249 -0.01167 0.01042 -0.03816 -0.02222 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 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22403 0.97447 1.00966 1.09669 0.89411 1.78380 1.80349 1.80161 0.22802 0.22653 0.22750 0.69113 0.94122 0.90796 0.52142 0.92049 0.94560 1.15980 0.83020 0.89842 0.72124 0.94883 1.14038 0.83700 -0.11690 0.19022 0.25574 1.15902 0.83142 0.81010 0.74867 0.94246 0.98724 1.22772 0.18979 0.18257 0.57388 1.15922 0.83113 0.83514 0.74126 1.01917 1.14527 0.95279 0.28060 0.44788 0.16256 1.15977 0.83030 0.89499 0.70994 1.03726 1.05564 0.83958 0.05690 0.05925 0.27216 1.17429 0.81408 0.76811 0.24218 0.85050 0.96323 0.81208 -0.01980 -0.06891 0.18881 1.17426 0.81417 0.76686 0.29088 0.87597 0.89202 0.82823 -0.02014 0.14735 0.22691 1.17429 0.81412 0.76539 0.46172 0.87925 0.96844 0.78639 0.13969 0.16249 0.21851 1.17424 0.81433 0.77355 0.47984 0.85749 0.89350 0.85650 0.02493 0.27745 0.23453 0.51961 0.23229 0.49409 0.21785 0.49498 0.19181 0.50026 0.21047 0.50025 0.21046 -7.2263 2.0673 0.0053 7.5162 -49.5764 -63.0784 -58.4358 -1.6342 -0.0150 0.0018 7.4538 -6.0482 -1.4056 -1.6342 -0.0150 0.0018 -107.0576 36.3996 -0.0034 -38.9748 -4.4371 0.0408 -17.1159 -2.9039 0.0114 -0.0112 -1209.8940 -487.8866 -63.1101 15.2760 -0.1239 -14.7063 -0.0061 0.0032 -0.0045 -274.5013 -239.1009 -84.9052 0.0400 -0.0275 18.0662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5226 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.693855 0.000000 5.940081 3.718385 0.000000 5.043473 2.354785 2.850830 0.000000 2.700052 2.423250 3.750086 4.174135 0.000000 4.535512 2.447021 1.405443 2.454189 2.449177 0.000000 3.964329 1.363682 2.466865 1.383920 2.791139 1.441421 0.000000 3.967833 2.767223 2.488168 3.695761 1.374395 1.410308 2.414244 0.000000 1.819106 1.351730 4.121929 3.570775 1.343923 2.716964 2.307794 2.294367 0.000000 4.799862 3.862830 2.770891 4.622020 2.100594 2.185747 3.429896 1.096610 3.276314 0.000000 6.462952 4.056694 1.020666 2.687261 4.494540 2.093545 2.734409 3.321048 4.678849 3.671054 0.000000 6.503291 4.527082 1.019136 3.863999 4.057938 2.087410 3.374249 2.690247 4.703411 2.549391 1.725411 0.000000 5.031666 2.505035 3.869416 1.019659 4.708814 3.358691 2.058892 4.472288 3.847127 5.469518 3.666628 4.881789 0.000000 5.942103 3.257618 2.573905 1.018706 4.774308 2.683108 2.088565 4.051039 4.371923 4.826236 2.268361 3.537391 1.755368 0.000000 3.0882439 0.8861421 0.6898242 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= 105 105 105 105 105 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 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 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= 2346 NPrTT= 11831 LenC2= 2207 LenP2D= 8008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.02D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -833.732990827301 -833.734067231007 -0.001076403706 -833.881430643718 -0.147363412711 -833.880930454107 0.000500189612 -833.893164092747 -0.012233638640 -833.893720173554 -0.000556080808 -833.893826336870 -0.000106163315 -833.893831280828 -0.000004943958 -833.893832280673 -0.000000999845 -833.893835027215 -0.000002746542 -833.893834993108 0.000000034107 -833.893834908524 0.000000084585 -833.893835223926 -0.000000315403 -833.893835226839 -0.000000002913 -833.893835226874 -0.000000000035 -833.893835226908 -0.000000000034 -833.893835226906 0.000000000002 -833.893835227 17 8.316166376466e+02 -2.961049382160e+03 7.978021532474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18314732. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84304732e+00 8.13321810e-01 2.07748574e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 7 7 7 6 6 6 6 1 1 1 1 1 0.048596021 -0.009906037 0.000005329 0.001170052 -0.000140662 0.000011133 0.012127599 -0.004936633 0.000027440 -0.009492295 -0.008155602 -0.000032387 0.002159177 0.006022901 0.000009612 -0.038544790 0.025395111 -0.000057192 0.001112781 -0.041171332 0.000043288 0.019380865 0.033236146 0.000013073 -0.022815508 0.002805671 -0.000032614 -0.003452362 0.007684112 -0.000000431 -0.003067849 -0.002537081 -0.000001007 -0.001802461 0.003788988 -0.000003734 -0.002681984 -0.006049903 0.009212431 -0.002689246 -0.006035678 -0.009194942 0.048596021 0.014660444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.931417083670 -833.931541529371 -0.000124445701 -833.931540538749 0.000000990622 -833.931542401624 -0.000001862875 -833.931532492653 0.000009908970 -833.931532415802 0.000000076852 -833.931532477288 -0.000000061486 -833.931532638609 -0.000000161321 -833.931532660709 -0.000000022100 -833.931532660966 -0.000000000257 -833.931532660991 -0.000000000025 -833.931532660998 -0.000000000007 -833.931532660986 0.000000000012 -833.931532661 13 8.309933870789e+02 -2.942301647988e+03 7.889691038482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18313814. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -100.687474 -14.035881 -14.034372 -14.013666 -14.008447 -10.006282 -10.003823 -9.972451 -9.951894 -9.166559 -6.992516 -6.978940 -6.977718 -0.933377 -0.874981 -0.855832 -0.808907 -0.762278 -0.692225 -0.612993 -0.591985 -0.531917 -0.502838 -0.486021 -0.468073 -0.449786 -0.406311 -0.402118 -0.371452 -0.334531 -0.314004 -0.264318 -0.263369 -0.255374 -0.240514 -0.208596 -0.191033 -0.066359 -0.046458 0.001360 0.020458 0.069109 0.076512 0.097115 0.101800 0.127524 0.162421 0.179831 0.202602 0.226948 0.234072 0.249605 0.257253 0.290109 0.318123 0.325180 0.333064 0.348876 0.370157 0.376411 0.395006 0.406123 0.416592 0.421141 0.446081 0.483988 0.494359 0.522207 0.552527 0.565537 0.574071 0.626505 0.644411 0.656396 0.675556 0.688138 0.699530 0.714245 0.741354 0.783956 0.785834 0.829002 0.861715 0.900311 0.916422 0.953614 1.011832 1.026577 1.077988 1.098137 1.214045 1.330088 1.382221 1.424609 1.486691 5.891316 5.914504 5.921901 8.812502 22.314236 22.428418 22.554519 22.646200 31.442216 31.465963 31.502403 31.528469 217.713096 137.016839 22.046363 22.047681 22.045522 22.046069 15.957466 15.956733 15.956205 15.955240 21.397937 20.478489 20.496992 20.498297 1.823392 1.914760 1.953064 2.137319 2.595798 2.153290 1.669244 1.907253 1.447465 1.545081 1.522740 1.755421 1.562325 1.285994 1.609139 1.830951 1.424162 1.396198 2.078468 1.988551 2.361639 1.913805 1.956126 1.764676 1.779394 1.926619 2.951083 1.407750 1.470942 1.915958 1.455300 1.319989 1.348161 1.900906 2.197871 1.648287 1.538486 1.198654 1.273818 1.630356 1.275529 1.210596 1.489234 1.665486 1.942361 2.407357 2.400969 2.510958 2.233968 1.648400 2.648351 2.026745 2.539595 2.337083 2.097609 3.505918 2.289359 2.846247 2.466774 2.503184 2.133344 2.168898 2.567455 2.395100 2.821777 3.163473 2.737166 2.674636 2.642182 2.674892 3.092495 3.119876 2.691783 2.701146 2.782723 3.019009 3.056876 2.955949 3.686032 3.859483 3.785775 3.854752 16.519246 16.516882 16.582726 34.854323 57.407849 57.402035 57.401778 57.387771 80.071730 80.070958 80.071038 80.070662 561.907272 8.309933870789D+02 PT1042.700S 2017-06-14T17:14:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N C C C C H H H H H 0.058444 0.135057 -0.652880 -0.574999 0.084210 0.275438 0.003478 -0.370305 -0.386359 0.248093 0.288054 0.313206 0.289271 0.289290 0.00000 -10.00628 -10.00382 -9.97245 -9.95189 -9.16656 -6.99252 -6.97894 -6.97772 -0.93338 -0.87498 -0.85583 -0.80891 -0.76228 -0.69222 -0.61299 -0.59199 -0.53192 -0.50284 -0.48602 -0.46807 -0.44979 -0.40631 -0.40212 -0.37145 -0.33453 -0.31400 -0.26432 -0.26337 -0.25537 -0.24051 -0.20860 -0.19103 -0.06636 -0.04646 0.00136 0.02046 0.06911 0.07651 0.09712 0.10180 0.12752 0.16242 0.17983 0.20260 0.22695 0.23407 0.24960 0.25725 0.29011 0.31812 0.32518 0.33306 0.34888 0.37016 0.37641 0.39501 0.40612 0.41659 0.42114 0.44608 0.48399 0.49436 0.52221 0.55253 0.56554 0.57407 0.62650 0.64441 0.65640 0.67556 0.68814 0.69953 0.71424 0.74135 0.78396 0.78583 0.82900 0.86172 0.90031 0.91642 0.95361 1.01183 1.02658 1.07799 1.09814 1.21404 1.33009 1.38222 1.42461 1.48669 5.89132 5.91450 5.92190 8.81250 22.31424 22.42842 22.55452 22.64620 31.44222 31.46596 31.50240 31.52847 217.71310 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 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 -100.68747 -14.03588 -14.03437 -14.01367 -14.00845 -10.00628 -10.00382 -9.97245 -9.95189 -9.16656 -6.99252 -6.97894 -6.97772 -0.93338 -0.87498 -0.85583 -0.80891 -0.76228 -0.69222 -0.61299 -0.59199 -0.53192 -0.50284 -0.48602 -0.46807 -0.44979 -0.40631 -0.40212 -0.37145 -0.33453 -0.31400 -0.26432 -0.26337 -0.25537 -0.24051 -0.20860 -0.19103 -0.06636 -0.04646 0.00136 0.02046 0.06911 0.07651 0.09712 0.10180 0.12752 0.16242 0.17983 0.20260 0.22695 0.23407 0.24960 0.25725 0.29011 0.31812 0.32518 0.33306 0.34888 0.37016 0.37641 0.39501 0.40612 0.41659 0.42114 0.44608 0.48399 0.49436 0.52221 0.55253 0.56554 0.57407 0.62650 0.64441 0.65640 0.67556 0.68814 0.69953 0.71424 0.74135 0.78396 0.78583 0.82900 0.86172 0.90031 0.91642 0.95361 1.01183 1.02658 1.07799 1.09814 1.21404 1.33009 1.38222 1.42461 1.48669 5.89132 5.91450 5.92190 8.81250 22.31424 22.42842 22.55452 22.64620 31.44222 31.46596 31.50240 31.52847 217.71310 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00133 0.00000 -0.00001 0.00342 -0.00414 -0.00032 0.00250 0.02878 0.01584 0.00182 -0.01035 0.00318 -0.00580 -0.00147 0.00560 0.00313 0.00342 -0.00549 -0.00630 0.00027 0.00005 0.00048 0.00016 -0.00009 0.00000 -0.00016 0.00008 0.00031 0.00010 -0.01067 0.00097 -0.00135 0.00018 -0.00095 0.00064 0.00108 -0.00010 0.00166 -0.00102 0.00160 -0.00033 -0.00036 0.00652 0.00420 -0.00183 -0.00381 -0.00423 -0.00468 0.00181 -0.00259 0.00255 -0.00631 -0.00207 -0.00171 -0.00406 0.00595 -0.00209 0.00168 0.00092 0.00329 -0.01107 0.00097 -0.00252 0.00350 0.00253 0.00031 -0.00028 0.00025 0.00108 0.00170 0.01018 -0.00275 0.00370 -0.00063 0.00051 -0.00169 -0.00100 -0.00329 0.01676 0.01619 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-0.63908 0.16646 -0.70542 1.52946 0.49655 -0.29270 -0.12524 0.69153 -0.60096 0.51058 0.30315 -0.04793 0.20700 0.05008 0.08736 0.12700 -0.24136 -0.20403 0.31749 0.12388 -0.01377 -0.15817 -0.14674 -0.52645 0.23656 0.27251 -0.22610 0.28643 0.14272 0.32572 0.09862 -0.22352 -1.00271 -0.54581 -0.26345 1.04758 -0.12078 -0.08028 -1.43444 0.63162 0.98197 -0.41780 1.36195 0.56147 0.26132 -0.47755 -0.27506 0.60420 -0.44654 0.04573 0.68711 -0.04370 0.53498 0.61553 -0.01015 0.00107 0.02898 -0.04935 -0.02206 0.00354 -0.00078 -0.00461 -0.00418 0.01336 0.01493 -0.00721 -0.00933 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 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22400 0.97472 1.01019 1.09447 0.90729 1.78308 1.80259 1.80168 0.22874 0.22714 0.22789 0.67334 0.92343 0.90415 0.58443 0.93799 0.96763 1.15967 0.83042 0.88232 0.71213 0.92139 1.13299 0.89960 -0.09847 0.24063 0.29591 1.15909 0.83134 0.81514 0.76990 0.94793 1.01887 1.17080 0.19921 0.26895 0.49407 1.15909 0.83132 0.82073 0.74610 0.99715 0.97203 1.17649 0.20659 0.21783 0.50854 1.15976 0.83035 0.89057 0.71994 1.02636 1.03331 0.87042 0.08074 0.04166 0.28379 1.17431 0.81422 0.76041 0.29708 0.84120 0.92014 0.83467 -0.03491 -0.07048 0.21360 1.17438 0.81418 0.77619 0.24466 0.86486 0.88865 0.80330 -0.02379 0.10843 0.19286 1.17436 0.81420 0.76220 0.47948 0.85816 0.94984 0.79293 0.13169 0.14864 0.23727 1.17435 0.81441 0.76444 0.51689 0.81779 0.88444 0.83787 0.02893 0.25932 0.22667 0.51412 0.24652 0.49425 0.20208 0.49418 0.19700 0.48585 0.17622 0.49143 0.18925 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N C C C C H H H H H -0.016634 0.023406 -0.675303 -0.635872 0.063105 0.249764 0.156290 -0.348757 -0.325096 0.239361 0.303663 0.308819 0.337936 0.319320 0.00000 -3.00463607e+00 -3.75867134e-02 -8.67368326e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6370 -0.0955 -0.2205 7.6408 -53.6007 -52.9329 -61.5076 -1.0325 -1.0970 0.7493 2.4130 3.0808 -5.4938 -1.0325 -1.0970 0.7493 -104.3215 1.1172 -11.5290 -46.9083 0.2486 -1.1760 -12.1940 2.1670 -8.6359 -1.4994 -1270.2806 -393.0070 -74.8217 19.3759 -63.4139 39.1604 11.8679 -49.3112 17.8269 -279.6582 -255.5724 -99.6373 12.8851 -5.8821 12.8849 0 -833.9315327 3.642E-9 2.116E-4 1.7940025,2.2905204,-4.0845229,-0.7676724,-0.8155847,0.5570746 C01 [X(C4H5Cl1N4)] -3.0046361 -0.0375867 -0.0867368 @ 0.000331411 -0.000084652 0.000109149 0.000185399 0.000071737 0.000103070 -0.000008492 -0.000254955 -0.000146846 -0.000010980 -0.000230826 0.000421827 0.000113510 -0.000089414 0.000182312 0.000186066 0.000440656 0.000002755 -0.000315922 -0.000553183 -0.000121531 -0.000027887 0.000112299 0.000011051 -0.000501278 0.000060378 -0.000423415 -0.000017005 -0.000019440 -0.000003988 -0.000068435 0.000090168 0.000063985 -0.000104216 0.000131582 0.000061081 -0.000040950 0.000236227 -0.000180932 0.000278778 0.000089423 -0.000078518 139.5226 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000084565 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.5226 0 1 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19909.inp" -scrdir="/scratch/" chk=000084565-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 000084565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 14 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 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 (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| 0.000613 0.000225 0.009129 0.002856 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.894559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.4076739071 108 248 108 37 37 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 0 139.5226 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 2.693855 0.000000 5.940080 3.718385 0.000000 5.043473 2.354784 2.850830 0.000000 2.700052 2.423250 3.750086 4.174135 0.000000 4.535511 2.447020 1.405443 2.454189 2.449176 0.000000 3.964328 1.363681 2.466865 1.383920 2.791138 1.441421 0.000000 3.967833 2.767223 2.488168 3.695761 1.374395 1.410307 2.414243 0.000000 1.819106 1.351729 4.121929 3.570775 1.343923 2.716963 2.307793 2.294367 0.000000 4.799863 3.862830 2.770891 4.622020 2.100595 2.185747 3.429896 1.096611 3.276314 0.000000 6.462952 4.056694 1.020667 2.687261 4.494540 2.093546 2.734409 3.321048 4.678849 3.671055 0.000000 6.503291 4.527082 1.019137 3.863999 4.057939 2.087411 3.374249 2.690247 4.703411 2.549391 1.725411 0.000000 5.031666 2.505035 3.869415 1.019658 4.708814 3.358691 2.058893 4.472287 3.847126 5.469519 3.666628 4.881790 0.000000 5.942103 3.257618 2.573906 1.018706 4.774308 2.683108 2.088565 4.051039 4.371923 4.826236 2.268362 3.537392 1.755368 0.000000 C4H5ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.5226 AuxInfo=1/0/N:8,6,7,9,1,3,4,5,2/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:14ClN2NNN2C3C3C3C3HHHHH/rB:;;;;s3;s2s4s6;s5s6;s1s2s5;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;; 3.0882447 0.8861422 0.6898243 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= 2346 NPrTT= 11831 LenC2= 2207 LenP2D= 8008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.02D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -833.783841809371 -833.767194926586 0.016646882786 -833.911697668691 -0.144502742105 -833.909217910572 0.002479758119 -833.927155993565 -0.017938082993 -833.931394010037 -0.004238016471 -833.931590988310 -0.000196978274 -833.931598330222 -0.000007341912 -833.931605817834 -0.000007487612 -833.931540107053 0.000065710780 -833.931540156124 -0.000000049071 -833.931540153943 0.000000002181 -833.931540286565 -0.000000132623 -833.931540295457 -0.000000008892 -833.931540295833 -0.000000000376 -833.931540295883 -0.000000000050 -833.931540295895 -0.000000000012 -833.931540296 17 8.309933119826e+02 -2.942301611095e+03 7.889690849092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18313990. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18302741. 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= 5886 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= 5.84D-15 2.22D-09 XBig12= 3.08D+02 9.68D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 7.92D+01 1.72D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 5.91D-01 2.37D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 1.02D-03 5.26D-03. 36 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 2.86D-07 6.19D-05. 6 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 1.88D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 4.93D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 212 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.455 2.253 85.008 0.026 1.353 33.651 255.656 17.958 186.148 0.046 4.869 48.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT271.300S 2017-06-14T17:15:14.000+02:00 -100.68748 -14.03589 -14.03438 -14.01366 -14.00844 -10.00628 -10.00383 -9.97246 -9.95190 -9.16656 -6.99252 -6.97894 -6.97772 -0.93337 -0.87498 -0.85583 -0.80891 -0.76228 -0.69223 -0.61299 -0.59199 -0.53192 -0.50284 -0.48602 -0.46807 -0.44979 -0.40631 -0.40212 -0.37145 -0.33453 -0.31401 -0.26432 -0.26337 -0.25538 -0.24051 -0.20859 -0.19103 -0.06636 -0.04646 0.00136 0.02045 0.06911 0.07651 0.09711 0.10179 0.12752 0.16241 0.17982 0.20261 0.22695 0.23406 0.24954 0.25722 0.29009 0.31810 0.32516 0.33308 0.34884 0.37013 0.37641 0.39501 0.40611 0.41657 0.42113 0.44608 0.48401 0.49434 0.52224 0.55252 0.56553 0.57407 0.62654 0.64439 0.65641 0.67555 0.68812 0.69951 0.71421 0.74154 0.78395 0.78585 0.82901 0.86174 0.90031 0.91643 0.95363 1.01184 1.02660 1.07799 1.09811 1.21402 1.33010 1.38215 1.42458 1.48668 5.89130 5.91456 5.92189 8.81251 22.31423 22.42842 22.55452 22.64620 31.44222 31.46596 31.50241 31.52848 217.71309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N C C C C H H H H H -0.016599 0.023453 -0.675257 -0.635890 0.063142 0.249689 0.156301 -0.348830 -0.325195 0.239405 0.303675 0.308816 0.337947 0.319342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N N N C C C C -0.016599 0.023453 -0.062766 0.021400 0.063142 0.249689 0.156301 -0.109425 -0.325195 0.00000 2.98964805e+00 2.96517772e-01 9.99009425e-02 1.26454536e+02 2.25252098e+00 8.50078659e+01 2.56832953e-02 1.35342989e+00 3.36507799e+01 -6.9894 -0.0008 0.0020 0.0022 4.2922 9.3924 100.1280 203.7924 238.4002 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 100.1240 203.7924 238.3999 257.7858 277.1521 360.0904 374.8638 429.3518 471.2895 496.1327 538.9936 548.4838 586.4887 646.0753 654.0308 756.1059 766.9302 880.1467 893.5104 1008.9457 1055.7235 1162.4048 1259.9558 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