Gaussian 09 GINC-KIMIK2032 CBGUSER 000252262 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.98569999999995 0 1 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12953.inp" -scrdir="/scratch/" chk=000252262.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 6 6 8 8 9 9 9 12 10 11 7 7 8 9 10 12 11 12 10 11 13 14 15 16 1.7033 1.7033 1.1953 1.3444 1.4333 1.4891 1.3574 1.3651 1.3574 1.3651 1.4184 1.4184 1.0988 1.1051 1.1051 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 10 11 3 4 4 10 4 4 4 13 13 14 1 1 5 2 2 6 5 5 6 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 12 12 4 10 11 11 13 14 15 14 15 15 5 8 8 6 8 8 6 16 16 117.906 124.9795 117.1145 117.3863 117.3859 117.8098 121.9507 121.9498 116.0953 111.9019 109.9434 109.9344 108.6071 108.601 107.7461 117.7656 120.0339 122.1993 117.766 120.0329 122.1998 124.7316 117.6344 117.634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 8 9 7 7 9 9 7 7 7 8 8 8 12 12 10 10 12 12 11 11 4 4 11 11 4 4 10 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 7 7 8 8 8 8 9 9 9 9 9 9 10 10 12 12 11 11 12 12 10 10 10 10 11 11 11 11 3 3 10 11 10 11 13 14 15 13 14 15 1 8 6 16 2 8 5 16 1 5 1 5 2 6 2 6 -179.9942 0.0179 -89.5316 89.693 90.4573 -90.3181 -179.7116 59.5102 -58.9473 0.3005 -120.4777 121.0648 -179.9056 -0.3123 0.4552 -179.6431 179.9044 0.3192 -0.4586 179.6397 -0.9539 179.4618 179.7787 0.1944 0.9586 -179.4654 -179.774 -0.198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 78 100 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3579 LenP2D= 12111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.93D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00981 0.01242 0.01635 0.01835 0.01963 0.02015 0.02055 0.02135 0.02176 0.02468 0.07390 0.07498 0.12197 0.16000 0.16001 0.16117 0.17361 0.23161 0.24678 0.24992 0.24999 0.25000 0.25218 0.25916 0.30301 0.32735 0.33121 0.33332 0.33519 0.33938 0.35493 0.37317 0.41000 0.41928 0.42094 0.45414 0.49927 0.50468 0.52328 0.59137 0.75111 RFO step: Lambda=-3.61487713D-06. 1 2 0.00101891 0.00000066 0.00000179 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.41624 3.41631 2.41117 2.68086 2.68111 2.79547 2.54020 2.57592 2.54017 2.57594 2.69226 2.69224 2.07834 2.08671 2.08662 2.06425 2.02348 2.11089 2.14882 2.03513 2.03509 1.96356 2.14755 2.14752 1.98788 1.90123 1.91689 1.91637 1.92104 1.92111 1.88724 2.05057 2.07244 2.16015 2.05057 2.07237 2.16021 2.18779 2.04770 2.04769 3.14120 0.00058 -1.55430 1.56249 1.58629 -1.58010 -3.13651 1.04150 -1.03157 0.00613 -2.09905 2.11107 -3.13100 0.00212 0.01101 -3.13267 3.13127 -0.00183 -0.01115 3.13253 -0.04432 3.10584 3.12001 -0.01302 0.04420 -3.10600 -3.12013 0.01286 -0.00005 -0.00004 -0.00132 0.00046 0.00026 0.00011 0.00032 -0.00015 0.00031 -0.00015 -0.00007 -0.00008 0.00008 -0.00005 -0.00005 -0.00004 0.00007 -0.00014 0.00007 -0.00005 -0.00005 -0.00051 -0.00008 -0.00010 0.00018 -0.00013 0.00002 0.00003 0.00004 0.00003 0.00002 0.00003 0.00010 -0.00013 0.00004 0.00009 -0.00013 0.00017 -0.00009 -0.00009 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00006 0.00006 0.00000 -0.00003 0.00007 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00022 -0.00021 -0.00086 0.00004 0.00021 -0.00072 -0.00004 -0.00018 -0.00004 -0.00018 0.00012 0.00012 -0.00009 0.00014 0.00014 -0.00024 0.00032 -0.00030 -0.00002 0.00001 0.00001 -0.00082 0.00000 -0.00001 0.00002 -0.00135 0.00024 0.00027 0.00019 0.00018 0.00046 0.00018 -0.00009 -0.00009 0.00018 -0.00009 -0.00009 0.00013 -0.00006 -0.00006 -0.00022 -0.00026 -0.00028 0.00048 -0.00025 0.00052 -0.00002 0.00042 -0.00046 -0.00006 0.00039 -0.00050 -0.00008 0.00061 -0.00041 0.00019 0.00012 -0.00065 0.00043 -0.00017 0.00061 -0.00009 -0.00010 -0.00080 -0.00067 0.00011 0.00004 0.00082 -0.00009 -0.00007 -0.00133 0.00142 0.00015 0.00070 0.00038 -0.00013 0.00037 -0.00012 -0.00010 -0.00011 0.00034 -0.00023 -0.00023 0.00015 0.00007 -0.00031 0.00025 -0.00001 -0.00002 0.00023 -0.00022 -0.00023 0.00043 0.00075 0.00012 0.00020 -0.00034 -0.00036 -0.00037 0.00009 0.00021 -0.00030 0.00010 0.00019 -0.00029 0.00022 -0.00011 -0.00011 -0.00059 -0.00056 0.00135 0.00051 0.00132 0.00049 -0.00023 -0.00035 -0.00009 -0.00021 -0.00032 -0.00006 0.00053 -0.00002 -0.00160 0.00179 -0.00044 0.00009 0.00157 -0.00183 0.00008 0.00064 0.00086 0.00141 -0.00013 -0.00067 -0.00091 -0.00145 -0.00031 -0.00028 -0.00218 0.00146 0.00037 -0.00002 0.00034 -0.00031 0.00033 -0.00030 0.00002 0.00000 0.00025 -0.00009 -0.00010 -0.00008 0.00038 -0.00061 0.00023 0.00000 -0.00001 -0.00058 -0.00021 -0.00024 0.00045 -0.00059 0.00037 0.00047 -0.00015 -0.00017 0.00009 0.00026 0.00013 -0.00039 0.00028 0.00010 -0.00038 0.00035 -0.00017 -0.00017 -0.00081 -0.00082 0.00106 0.00100 0.00107 0.00101 -0.00026 0.00007 -0.00055 -0.00027 0.00006 -0.00056 0.00045 0.00060 -0.00201 0.00198 -0.00032 -0.00056 0.00199 -0.00200 0.00070 0.00054 0.00077 0.00061 -0.00080 -0.00056 -0.00087 -0.00063 3.41594 3.41603 2.40898 2.68232 2.68147 2.79545 2.54054 2.57561 2.54050 2.57565 2.69228 2.69224 2.07859 2.08662 2.08652 2.06417 2.02386 2.11028 2.14905 2.03513 2.03508 1.96298 2.14733 2.14728 1.98833 1.90064 1.91726 1.91684 1.92089 1.92093 1.88734 2.05083 2.07257 2.15976 2.05085 2.07247 2.15983 2.18813 2.04753 2.04752 3.14039 -0.00024 -1.55324 1.56349 1.58737 -1.57909 -3.13677 1.04157 -1.03212 0.00586 -2.09898 2.11051 -3.13056 0.00271 0.00900 -3.13069 3.13094 -0.00239 -0.00916 3.13053 -0.04363 3.10638 3.12077 -0.01240 0.04339 -3.10656 -3.12100 0.01223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001319 0.000203 0.004652 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.519500e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 6 6 8 8 9 9 9 12 10 11 7 7 8 9 10 12 11 12 10 11 13 14 15 16 1.8078 1.8078 1.2759 1.4186 1.4188 1.4793 1.3442 1.3631 1.3442 1.3631 1.4247 1.4247 1.0998 1.1042 1.1042 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 10 11 3 4 4 10 4 4 4 13 13 14 1 1 5 2 2 6 5 5 6 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 12 12 4 10 11 11 13 14 15 14 15 15 5 8 8 6 8 8 6 16 16 115.9367 120.9449 123.1184 116.6045 116.6019 112.5037 123.0453 123.0439 113.8972 108.9325 109.8297 109.7999 110.0674 110.0714 108.1311 117.489 118.7419 123.7673 117.4891 118.7382 123.7709 125.3509 117.3248 117.3241 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D24 D25 D26 D27 8 9 7 7 9 9 7 7 7 8 8 8 12 12 10 10 12 12 11 11 4 4 11 11 4 4 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 7 7 8 8 8 8 9 9 9 9 9 9 10 10 12 12 11 11 12 12 10 10 10 10 11 11 11 3 3 10 11 10 11 13 14 15 13 14 15 1 8 6 16 2 8 5 16 1 5 1 5 2 6 2 179.9773 0.0331 -89.0549 89.5242 90.8879 -90.5329 -179.7088 59.6735 -59.1045 0.3511 -120.2665 120.9554 -179.3932 0.1213 0.6306 -179.489 179.4085 -0.1046 -0.6388 179.4808 -2.5395 177.9516 178.7631 -0.7457 2.5322 -177.9605 -178.7705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98569999999995 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 5.414554 0.000000 4.363242 4.365160 0.000000 3.040573 3.040534 2.176194 0.000000 2.626434 4.471556 5.622618 3.742196 0.000000 4.471557 2.626438 5.623291 3.742186 2.418786 0.000000 3.577723 3.580250 1.195339 1.344428 4.496550 4.497457 0.000000 2.707737 2.707730 3.467099 1.433350 2.430342 2.430342 2.380287 0.000000 3.651476 3.648998 2.760560 1.489066 4.591554 4.590673 2.513994 2.493464 0.000000 1.703325 3.991804 4.347482 2.493649 1.357423 2.768535 3.278841 1.418442 3.380159 0.000000 3.991807 1.703332 4.348335 2.493639 2.768527 1.357415 3.280058 1.418443 3.379001 2.407065 0.000000 3.888031 3.888040 6.109665 4.174529 1.365112 1.365120 4.941644 2.741229 5.038411 2.326128 2.326124 0.000000 3.713569 3.701838 3.827043 2.155328 4.295721 4.291189 3.409726 2.565074 1.098832 3.276377 3.270514 4.673791 0.000000 3.550034 4.720028 2.802186 2.135700 5.079693 5.488688 2.843212 3.224631 1.105123 3.796730 4.326300 5.751955 1.789878 0.000000 4.721347 3.554511 2.795073 2.135605 5.493456 5.085693 2.839682 3.228169 1.105148 4.329804 3.801917 5.757759 1.789830 1.785263 0.000000 4.744214 4.744221 7.195527 5.279833 2.117783 2.117786 6.018735 3.846550 6.113534 3.321604 3.321597 1.105324 5.680305 6.818655 6.824847 0.000000 0.7890119 0.7699138 0.4341844 -14.05405 -14.05404 -10.04456 -10.04453 -10.01617 -10.01439 -9.95906 -9.23218 -9.23214 -7.05774 -7.05771 -7.04457 -7.04454 -7.04265 -7.04263 -1.12544 -0.97256 -0.92733 -0.90031 -0.85071 -0.81791 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0.14388 -0.00257 -0.26326 -1.37237 0.00621 -3.34775 -0.94118 -1.00592 -0.00007 -1.06236 -0.11534 -0.01242 0.00002 0.00186 0.00004 0.00060 0.02132 -0.24303 -0.00005 -0.17555 -0.02108 -0.00004 -0.02437 0.03366 -0.03539 -0.04497 -0.00006 -0.11631 -0.01201 -0.05089 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97488 1.00918 1.10154 0.90125 1.79999 1.78713 1.80119 0.22659 0.22772 0.22713 0.89876 0.73453 0.90661 0.82961 0.57826 0.91631 0.74384 1.22400 0.97488 1.00918 1.10154 0.90125 1.80000 1.78711 1.80119 0.22659 0.22772 0.22713 0.89894 0.73435 0.90661 0.82985 0.57794 0.91634 1.13256 0.85900 0.98413 0.89634 0.98119 1.00222 1.38024 0.16915 0.35110 0.44761 1.15931 0.83076 0.83498 0.72512 0.93923 1.18570 0.92811 0.08988 0.42210 0.07769 1.15977 0.83030 0.89198 0.72968 0.97172 1.10868 0.84600 -0.02460 0.15249 0.27681 1.15977 0.83030 0.89198 0.72966 0.97188 1.10849 0.84602 -0.02433 0.15217 0.27683 1.16023 0.82972 0.94848 0.80708 0.93967 0.79002 1.04929 0.00836 0.20493 0.20601 1.17429 0.81409 0.75759 0.24546 0.82584 0.91037 0.85666 -0.08840 -0.19482 0.20556 1.17424 0.81440 0.73314 0.70490 0.94779 0.97087 0.77184 0.18344 0.23468 0.12315 1.17437 0.81399 0.76670 0.57467 0.90156 0.87030 0.80552 0.06605 0.07057 0.23116 1.17437 0.81399 0.76668 0.57479 0.90162 0.87023 0.80554 0.06624 0.07043 0.23121 1.17450 0.81422 0.78864 0.49218 0.97260 0.83154 0.73876 0.13356 0.19178 0.18842 0.50820 0.25174 0.50532 0.22515 0.50528 0.22507 0.50566 0.22948 1.1490 -0.0046 -3.1689 3.3708 -89.3537 -86.5326 -80.1902 0.0122 7.5439 0.0040 -3.9949 -1.1738 5.1686 0.0122 7.5439 0.0040 53.6695 0.0025 4.0020 -25.7791 -0.0014 -12.9415 -0.1541 -0.0127 3.0800 0.0094 -1510.5654 -1338.7017 -255.6008 0.2617 42.9193 -0.0367 -0.0118 -12.0834 0.0474 -508.9454 -290.5324 -270.8558 0.0308 -10.3414 0.0237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98569999999995 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 5.574091 0.000000 4.442719 4.449243 0.000000 3.093679 3.093561 2.241916 0.000000 2.705254 4.562797 5.681888 3.741018 0.000000 4.562816 2.705273 5.684197 3.741010 2.422054 0.000000 3.648441 3.656212 1.275935 1.418649 4.499656 4.502504 0.000000 2.788339 2.788308 3.523327 1.418780 2.442444 2.442459 2.405445 0.000000 3.723174 3.717348 2.669197 1.479298 4.695749 4.693709 2.521735 2.548470 0.000000 1.807799 4.071940 4.420709 2.499421 1.344218 2.755284 3.306685 1.424683 3.468508 0.000000 4.071935 1.807834 4.423585 2.499395 2.755227 1.344200 3.310431 1.424671 3.465838 2.388277 0.000000 3.968035 3.968052 6.161091 4.165134 1.363117 1.363130 4.932075 2.746749 5.144499 2.303508 2.303472 0.000000 3.781569 3.762514 3.745976 2.110365 4.432313 4.425167 3.417103 2.615513 1.099810 3.372423 3.363255 4.820429 0.000000 3.593564 4.782355 2.660660 2.125067 5.173093 5.575591 2.820800 3.263022 1.104239 3.878264 4.394009 5.844246 1.806196 0.000000 4.785740 3.595369 2.652321 2.124655 5.581260 5.178334 2.816480 3.266563 1.104191 4.398605 3.882429 5.850155 1.806200 1.788141 0.000000 4.807197 4.807221 7.230922 5.257335 2.101983 2.101987 5.988797 3.839071 6.214828 3.286759 3.286725 1.092353 5.830091 6.907975 6.914279 0.000000 0.7727609 0.7362071 0.4184116 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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3564 LenP2D= 12025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.95D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1406.18280835139 -1406.17209156261 0.010716788782 -1406.15712019975 0.014971362858 -1405.83306840321 0.324051796539 -1405.83329065927 -0.000222256060 -1406.07061666856 -0.237326009295 -1406.19804718681 -0.127430518249 -1406.35480866422 -0.156761477410 -1406.36897011650 -0.014161452272 -1406.38158558079 -0.012615464299 -1406.38238652793 -0.000800947139 -1406.38245977663 -0.000073248700 -1406.38247424334 -0.000014466710 -1406.38247480588 -0.000000562540 -1406.38247502911 -0.000000223227 -1406.38247505899 -0.000000029876 -1406.38247506222 -0.000000003232 -1406.38247506265 -0.000000000434 -1406.38247506271 -0.000000000059 -1406.38247506273 -0.000000000015 -1406.38247506 20 1.402449739609e+03 -5.090557496883e+03 1.397042626444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52068102e-01 -1.81448592e-03 -1.24673120e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.021141922 0.040477275 -0.002488929 -0.021112700 -0.040497293 -0.002465054 -0.115843304 -0.000059412 -0.020399678 0.033976019 -0.000111637 -0.051399981 0.003866299 0.000585733 0.000697999 0.003865684 -0.000583541 0.000701176 0.095245430 0.000114537 0.061329714 -0.007578617 0.000025270 0.006846214 -0.014559822 -0.000000591 -0.001760624 0.026736323 -0.037884203 0.002854554 0.026710589 0.037913568 0.002817135 -0.004881755 -0.000001715 -0.001062012 0.003846523 -0.000007493 0.003863221 -0.000292563 -0.000207893 0.000658978 -0.000278397 0.000241017 0.000685186 -0.008557787 -0.000003621 -0.000877900 0.115843304 0.028667078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.40438805968 -1406.40440980603 -0.000021746352 -1406.40440572564 0.000004080394 -1406.40441133583 -0.000005610191 -1406.40441136473 -0.000000028901 -1406.40441143565 -0.000000070916 -1406.40441144578 -0.000000010134 -1406.40441144677 -0.000000000990 -1406.40441144686 -0.000000000089 -1406.40441144684 0.000000000015 -1406.40441145 10 1.401826571650e+03 -5.060535434012e+03 1.382529491596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.744785 -100.744736 -18.806495 -14.136288 -14.097349 -14.064239 -14.064228 -10.052581 -10.052552 -10.023577 -10.023495 -9.961099 -9.223541 -9.223481 -7.049624 -7.049577 -7.036019 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0.00396 -0.89090 0.01080 -0.00381 0.20688 0.00224 -1.21340 -0.51990 0.06618 -1.50459 -0.63271 -0.01532 0.96361 0.01140 -0.64006 0.28661 -0.00144 -0.19196 -1.25078 -0.03211 3.47705 -1.05923 -1.05669 -0.00063 -1.07558 -0.18616 -0.01117 0.00003 -0.01872 0.00036 0.00044 0.02093 -0.24747 0.00006 -0.18157 -0.02471 -0.00007 -0.02437 0.04070 -0.02241 -0.04617 -0.00009 -0.11756 -0.01134 -0.05156 0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74387 1.22397 0.97519 1.00958 1.10108 0.90985 1.79944 1.78595 1.80138 0.22711 0.22840 0.22750 0.88606 0.71190 0.90452 0.85655 0.61893 0.93923 0.74387 1.22397 0.97519 1.00958 1.10108 0.90984 1.79946 1.78594 1.80138 0.22710 0.22840 0.22750 0.88630 0.71173 0.90446 0.85686 0.61866 0.93919 1.13273 0.85890 0.99227 0.92809 0.94249 0.99399 1.35992 0.19433 0.37302 0.45383 1.15935 0.83077 0.83352 0.75534 0.93053 1.17090 0.92528 0.08610 0.42268 0.08741 1.15976 0.83029 0.89317 0.72790 0.98001 1.10239 0.84966 -0.03189 0.14382 0.27125 1.15976 0.83029 0.89317 0.72790 0.98024 1.10217 0.84964 -0.03151 0.14349 0.27118 1.16061 0.82940 0.97103 0.87164 0.89193 0.76729 0.99264 0.00925 0.22699 0.20273 1.17429 0.81412 0.75916 0.24858 0.83607 0.90313 0.85473 -0.09189 -0.22351 0.20894 1.17425 0.81438 0.73688 0.70053 0.93580 0.97450 0.77650 0.17003 0.22984 0.11630 1.17448 0.81399 0.76150 0.61382 0.89241 0.83747 0.79159 0.07074 0.07100 0.22317 1.17448 0.81398 0.76147 0.61402 0.89254 0.83736 0.79159 0.07091 0.07090 0.22320 1.17449 0.81420 0.79027 0.48396 0.97729 0.83008 0.74407 0.13836 0.18725 0.18538 0.50840 0.25982 0.50457 0.22340 0.50454 0.22324 0.51071 0.21805 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N N N C C C C C H H H H 0.049490 0.049495 -0.229576 -0.201886 0.073641 0.073662 0.076484 0.516377 -0.629013 -0.250159 -0.250439 -0.325357 0.231782 0.272038 0.272220 0.271240 0.00000 5.94751443e-01 -3.19795790e-03 -1.17711192e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5117 -0.0081 -2.9919 3.3521 -87.9171 -88.5482 -80.1439 0.0278 7.6205 -0.0062 -2.3807 -3.0118 5.3925 0.0278 7.6205 -0.0062 51.3203 -0.0575 10.0948 -26.1305 -0.0640 -10.0510 -1.8518 -0.0463 4.5460 0.0035 -1530.2092 -1417.9908 -256.2072 0.7149 35.7543 0.1901 -0.6854 -23.0880 -0.6427 -525.3940 -291.8578 -284.4258 -0.2801 -13.4510 0.1070 0 -1406.4044114 7.473E-9 3.627E-4 -1.7700088,-2.2391914,4.0092002,0.0207032,5.6656909,-0.0045895 C01 [X(C5H4Cl2N4O1)] 0.5947514 -0.003198 -1.1771119 @ 0.000035253 -0.000030610 0.000027754 0.000029279 0.000026164 0.000029722 0.001334436 0.000023844 0.000017701 0.000073253 0.000012488 -0.000479646 0.000478693 -0.000123937 0.000155628 0.000470200 0.000119849 0.000154496 -0.001491538 -0.000023542 0.000422442 0.000641451 0.000005594 0.000139354 -0.000371388 -0.000027428 -0.000038077 -0.000543175 0.000113556 -0.000102664 -0.000534081 -0.000102699 -0.000127324 -0.000271646 0.000005387 -0.000246522 0.000118359 -0.000000758 -0.000001867 0.000041143 -0.000028844 0.000000168 0.000042706 0.000030842 -0.000010789 -0.000052944 0.000000095 0.000059626 202.98569999999995 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000252262 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H4Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.98569999999995 0 1 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13351.inp" -scrdir="/scratch/" chk=000252262-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 000252262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001530 0.000368 0.131787 0.034836 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.802672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.7749875083 144 328 144 52 52 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98569999999995 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 5.574091 0.000000 4.442719 4.449243 0.000000 3.093679 3.093561 2.241917 0.000000 2.705254 4.562797 5.681889 3.741017 0.000000 4.562816 2.705273 5.684197 3.741009 2.422055 0.000000 3.648441 3.656213 1.275936 1.418649 4.499655 4.502503 0.000000 2.788339 2.788308 3.523327 1.418779 2.442444 2.442459 2.405445 0.000000 3.723174 3.717348 2.669197 1.479298 4.695749 4.693709 2.521735 2.548470 0.000000 1.807798 4.071939 4.420709 2.499420 1.344218 2.755285 3.306684 1.424683 3.468508 0.000000 4.071934 1.807833 4.423586 2.499395 2.755228 1.344200 3.310430 1.424671 3.465838 2.388277 0.000000 3.968035 3.968051 6.161091 4.165134 1.363117 1.363130 4.932075 2.746749 5.144499 2.303508 2.303471 0.000000 3.781569 3.762514 3.745976 2.110366 4.432313 4.425167 3.417104 2.615514 1.099810 3.372423 3.363255 4.820429 0.000000 3.593564 4.782355 2.660660 2.125068 5.173093 5.575591 2.820800 3.263023 1.104238 3.878264 4.394010 5.844246 1.806196 0.000000 4.785739 3.595369 2.652322 2.124656 5.581261 5.178334 2.816480 3.266563 1.104191 4.398604 3.882429 5.850154 1.806201 1.788140 0.000000 4.807196 4.807221 7.230922 5.257335 2.101982 2.101988 5.988797 3.839071 6.214828 3.286760 3.286725 1.092353 5.830091 6.907975 6.914280 0.000000 C5H4Cl2N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98569999999995 AuxInfo=1/0/N:9,12,8,10,11,1,2,5,6,7,4,3/E:(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,8.2,9.2,10.2,12.1/rA:16ClClO1NN2N2N2C3CC3C3C3HHHH/rB:;;;;;s3s4;s4;s4;s1s5s8;s2s6s8;s5s6;s9;s9;s9;s12;/rC:;;;;;;;;;;;;;;;; 0.7727609 0.7362072 0.4184117 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= 3916 NPrTT= 19568 LenC2= 3564 LenP2D= 12025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.95D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1406.19811976597 -1405.53886183684 0.659257929127 -1406.01453486256 -0.475673025715 -1406.36887532650 -0.354340463944 -1406.37718795096 -0.008312624456 -1406.39993259881 -0.022744647853 -1406.40362439835 -0.003691799539 -1406.40399013917 -0.000365740822 -1406.40408046969 -0.000090330517 -1406.40409183276 -0.000011363070 -1406.40409366234 -0.000001829579 -1406.40439462099 -0.000300958648 -1406.40439479588 -0.000000174896 -1406.40439461008 0.000000185801 -1406.40439481600 -0.000000205920 -1406.40439489430 -0.000000078300 -1406.40439489565 -0.000000001354 -1406.40439489573 -0.000000000075 -1406.40439489574 -0.000000000013 -1406.40439489577 -0.000000000026 -1406.40439490 20 1.401826642919e+03 -5.060535677745e+03 1.382529652422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 939524096 MDV= 884939327 LenX= 884939327 LenY= 884918150 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031332. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.38D-15 1.96D-09 XBig12= 3.81D+02 9.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.38D-15 1.96D-09 XBig12= 2.46D+02 3.22D+00. 48 vectors produced by pass 2 Test12= 9.38D-15 1.96D-09 XBig12= 1.40D+00 2.36D-01. 48 vectors produced by pass 3 Test12= 9.38D-15 1.96D-09 XBig12= 2.57D-03 8.25D-03. 46 vectors produced by pass 4 Test12= 9.38D-15 1.96D-09 XBig12= 1.14D-06 1.38D-04. 14 vectors produced by pass 5 Test12= 9.38D-15 1.96D-09 XBig12= 1.18D-10 1.65D-06. 3 vectors produced by pass 6 Test12= 9.38D-15 1.96D-09 XBig12= 2.87D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.613 -0.298 122.015 -1.278 0.019 60.339 305.290 -0.958 252.673 -21.317 0.410 107.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.500S Thu Feb 8 00:00:02 2018 -100.74478 -100.74473 -18.80650 -14.13629 -14.09735 -14.06424 -14.06423 -10.05258 -10.05255 -10.02357 -10.02349 -9.96110 -9.22354 -9.22348 -7.04962 -7.04957 -7.03601 -7.03597 -7.03447 -7.03442 -1.06950 -0.98009 -0.91510 -0.89561 -0.82477 -0.80436 -0.75292 -0.70502 -0.66868 -0.62060 -0.59005 -0.54650 -0.50487 -0.49400 -0.47388 -0.44275 -0.44230 -0.42490 -0.42296 -0.39353 -0.38460 -0.37502 -0.35136 -0.33886 -0.30996 -0.30424 -0.30334 -0.29444 -0.28850 -0.27655 -0.24556 -0.21287 -0.12515 -0.12201 -0.11633 -0.07120 -0.02586 0.00757 0.05437 0.08283 0.10391 0.10987 0.12640 0.13576 0.14650 0.16497 0.17567 0.17640 0.19225 0.20775 0.23068 0.23304 0.24953 0.25856 0.27305 0.29322 0.30989 0.31866 0.33366 0.34279 0.35165 0.38299 0.39873 0.41875 0.43552 0.45712 0.45828 0.47300 0.48104 0.51100 0.52935 0.53852 0.56031 0.56676 0.59776 0.61013 0.61814 0.65275 0.66476 0.66872 0.67970 0.68603 0.70111 0.71215 0.76533 0.77360 0.78339 0.79174 0.85603 0.88365 0.89203 0.90330 0.93557 1.00270 1.07087 1.08559 1.11392 1.12139 1.15931 1.21157 1.35267 1.36496 1.47906 1.58198 5.84374 5.84560 5.86281 5.87553 5.87783 5.88133 8.70482 8.84827 22.25805 22.41386 22.49008 22.51741 22.61064 31.31420 31.44865 31.45796 31.49630 41.44770 217.59649 217.76169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N N N C C C C C H H H H 0.049462 0.049486 -0.229585 -0.201883 0.073653 0.073658 0.076490 0.516430 -0.628985 -0.250175 -0.250464 -0.325352 0.231770 0.272033 0.272218 0.271244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N N N N C C C C C 0.049462 0.049486 -0.229585 -0.201883 0.073653 0.073658 0.076490 0.516430 0.147037 -0.250175 -0.250464 -0.054108 0.00000 -5.37561708e-01 7.04993802e-03 1.20430111e+00 1.37613440e+02 -2.98094206e-01 1.22014624e+02 -1.27773479e+00 1.85948008e-02 6.03387376e+01 -43.9207 -32.2767 -4.7077 -0.0021 -0.0018 0.0011 5.8157 7.8450 58.7864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.8634 -31.6373 58.7845 78.1980 137.1348 180.0799 186.4558 268.9545 270.7062 333.9450 366.2599 374.7511 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