Gaussian 09 GINC-KIMIK2070 CBGUSER 000090360 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.5386 0 1 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23371.inp" -scrdir="/scratch/" chk=000090360.chk nprocshared=4 mem=3GB #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 000090360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 7 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 9 22 1.7786 1.5302 1.5325 1.0966 1.0967 1.5298 1.0968 1.0968 1.5296 1.0977 1.0979 1.523 1.0971 1.097 1.4697 1.0964 1.0964 1.0942 1.0941 1.2005 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 111.227 109.7344 109.6262 109.5535 109.3948 107.217 111.3398 109.6298 109.506 109.6429 109.4745 107.1535 112.8797 109.3194 109.2813 109.4464 109.2941 106.4132 111.0835 109.393 109.5004 109.9099 109.7225 107.1462 112.3442 109.4703 109.4904 109.3264 109.2394 106.815 110.4127 107.6444 107.6977 111.1636 111.1888 108.5958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 6 8 6 8 8 9 8 9 9 22 9 22 15 15 15 15 -1 -1 -2 -2 180.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9899 180.0475 179.9964 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 178.655 -59.8439 57.4492 -59.9599 61.5412 178.8342 57.542 179.0431 -63.6638 -178.8209 59.1155 -56.9793 59.6883 -62.3753 -178.47 -57.5724 -179.636 64.2692 -178.5749 59.9153 -57.2283 59.9316 -61.5782 -178.7217 -57.3506 -178.8604 63.996 179.4397 -58.9033 57.8793 -58.5681 63.0888 179.8715 57.6053 179.2622 -63.9551 -179.4386 -60.0399 61.0796 -58.2317 61.167 -177.7135 59.345 178.7438 -60.1368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3224 LenP2D= 10985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.89D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00366 0.00368 0.00374 0.00456 0.01572 0.03117 0.03503 0.03554 0.03579 0.03694 0.04138 0.04692 0.04828 0.04869 0.04916 0.05259 0.05655 0.06014 0.06102 0.07998 0.08218 0.08288 0.08356 0.08444 0.12059 0.12130 0.12171 0.12220 0.14539 0.15929 0.16001 0.16061 0.19238 0.20642 0.21907 0.21916 0.22171 0.22454 0.25213 0.28504 0.29262 0.29419 0.30128 0.30879 0.33698 0.33926 0.33994 0.34012 0.34035 0.34044 0.34053 0.34072 0.34087 0.34216 0.34341 0.34718 0.35817 0.37942 1.02977 RFO step: Lambda=-1.37873236D-07. 1 2 0.00042558 0.00000019 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.58407 2.92122 2.91777 2.09722 2.09722 2.92862 2.09684 2.09681 2.93811 2.09225 2.09225 2.88790 2.09125 2.09126 2.78527 2.09501 2.09500 2.08072 2.08068 2.33143 2.03039 1.96797 1.90725 1.90708 1.91087 1.91082 1.85651 1.96047 1.90694 1.90686 1.91427 1.91435 1.85810 1.95588 1.91977 1.91974 1.90222 1.90222 1.86147 1.94449 1.91585 1.91591 1.90954 1.90943 1.86698 1.97755 1.90671 1.90674 1.90631 1.90625 1.85637 1.93188 1.83310 1.83301 1.96597 1.96590 1.92476 3.13490 3.14280 3.13741 3.14297 -3.14061 -1.01224 1.01416 -1.01131 1.11705 -3.13973 1.01348 -3.14134 -1.11494 -3.14061 1.02364 -1.02169 1.01533 -1.10361 3.13424 -1.01362 -3.13256 1.10530 -3.14028 1.02498 -1.02246 1.01871 -1.09921 3.13653 -1.01614 -3.13406 1.10168 -3.14116 -1.01160 1.01253 -1.01216 1.11739 3.14153 1.01307 -3.14056 -1.11643 -3.14073 -1.09435 1.09624 -1.01914 1.02724 -3.06536 1.02087 3.06724 -1.02535 0.00002 0.00002 0.00004 0.00002 0.00003 0.00007 0.00002 0.00003 -0.00003 0.00004 0.00004 0.00000 0.00004 0.00004 0.00005 0.00002 0.00003 0.00004 0.00004 0.00023 0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00007 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00001 0.00005 0.00006 0.00016 0.00004 0.00006 0.00026 0.00005 0.00007 -0.00011 0.00010 0.00012 0.00000 0.00010 0.00010 0.00015 0.00005 0.00007 0.00010 0.00012 0.00021 0.00006 -0.00023 0.00005 0.00009 -0.00003 0.00003 0.00011 -0.00024 0.00006 0.00006 0.00001 0.00001 0.00013 0.00015 -0.00014 -0.00012 0.00006 0.00014 -0.00009 0.00006 -0.00008 -0.00011 0.00003 0.00004 0.00006 -0.00009 0.00016 0.00014 -0.00013 -0.00007 0.00000 0.00005 0.00009 0.00017 -0.00005 -0.00011 -0.00011 -0.00063 0.00143 0.00010 0.00036 -0.00021 -0.00032 -0.00010 -0.00036 -0.00047 -0.00025 -0.00016 -0.00027 -0.00004 0.00015 0.00008 0.00035 0.00026 0.00018 0.00045 0.00013 0.00006 0.00033 -0.00030 -0.00032 -0.00029 -0.00021 -0.00024 -0.00020 -0.00038 -0.00040 -0.00037 -0.00003 -0.00015 0.00002 -0.00007 -0.00019 -0.00002 -0.00007 -0.00019 -0.00002 -0.00044 -0.00033 -0.00062 -0.00048 -0.00037 -0.00066 -0.00037 -0.00025 -0.00054 0.00001 0.00006 0.00015 0.00004 0.00007 0.00024 0.00006 0.00007 -0.00010 0.00010 0.00012 0.00001 0.00010 0.00011 0.00014 0.00006 0.00008 0.00010 0.00012 0.00021 0.00007 -0.00022 0.00005 0.00009 -0.00003 0.00003 0.00010 -0.00024 0.00006 0.00006 0.00001 0.00001 0.00012 0.00013 -0.00014 -0.00011 0.00006 0.00014 -0.00008 0.00004 -0.00006 -0.00009 0.00003 0.00004 0.00006 -0.00009 0.00015 0.00014 -0.00013 -0.00007 0.00000 0.00005 0.00010 0.00018 -0.00006 -0.00011 -0.00012 -0.00065 0.00143 0.00010 0.00043 -0.00020 -0.00031 -0.00010 -0.00035 -0.00046 -0.00025 -0.00015 -0.00026 -0.00005 0.00013 0.00007 0.00032 0.00024 0.00017 0.00043 0.00012 0.00006 0.00031 -0.00029 -0.00030 -0.00028 -0.00020 -0.00022 -0.00019 -0.00036 -0.00037 -0.00035 -0.00002 -0.00014 0.00002 -0.00007 -0.00019 -0.00003 -0.00006 -0.00018 -0.00002 -0.00041 -0.00029 -0.00060 -0.00045 -0.00033 -0.00064 -0.00034 -0.00022 -0.00053 3.58409 2.92129 2.91792 2.09726 2.09728 2.92886 2.09690 2.09689 2.93800 2.09236 2.09237 2.88791 2.09135 2.09136 2.78541 2.09507 2.09508 2.08083 2.08080 2.33164 2.03046 1.96775 1.90730 1.90717 1.91085 1.91084 1.85661 1.96023 1.90700 1.90692 1.91428 1.91436 1.85822 1.95601 1.91963 1.91963 1.90227 1.90236 1.86139 1.94453 1.91578 1.91582 1.90957 1.90947 1.86704 1.97746 1.90686 1.90688 1.90618 1.90618 1.85637 1.93194 1.83321 1.83319 1.96591 1.96579 1.92464 3.13425 3.14423 3.13751 3.14340 -3.14081 -1.01255 1.01406 -1.01166 1.11660 -3.13998 1.01333 3.14159 -1.11499 -3.14048 1.02371 -1.02137 1.01556 -1.10343 3.13467 -1.01350 -3.13250 1.10560 -3.14057 1.02468 -1.02274 1.01851 -1.09943 3.13633 -1.01649 -3.13443 1.10133 -3.14118 -1.01174 1.01255 -1.01223 1.11720 3.14150 1.01300 -3.14074 -1.11645 -3.14114 -1.09464 1.09564 -1.01959 1.02691 -3.06600 1.02052 3.06702 -1.02588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000029 0.001694 0.000426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499795e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 7 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 9 22 1.8966 1.5458 1.544 1.1098 1.1098 1.5498 1.1096 1.1096 1.5548 1.1072 1.1072 1.5282 1.1066 1.1066 1.4739 1.1086 1.1086 1.1011 1.101 1.2337 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 1 1 1 5 5 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 112.7563 109.2774 109.2678 109.4851 109.4817 106.3703 112.3268 109.2597 109.255 109.6795 109.6843 106.4614 112.0634 109.9947 109.993 108.989 108.9893 106.6545 111.411 109.7699 109.7736 109.4088 109.4021 106.9703 113.305 109.2465 109.2484 109.2238 109.22 106.3621 110.6888 105.0291 105.024 112.6419 112.6378 110.2808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 6 8 6 8 9 8 9 22 9 15 15 15 -1 -1 -2 179.6166 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 180.0693 179.7604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 -179.9436 -57.9971 58.1072 -57.9441 64.0024 -179.8933 58.0681 180.0146 -63.8811 -179.9438 58.6502 -58.5388 58.1739 -63.2321 179.5789 -58.0762 -179.4822 63.3288 -179.925 58.7271 -58.5829 58.3677 -62.9802 179.7098 -58.2203 -179.5682 63.1218 -179.9752 -57.9606 58.0137 -57.9927 64.0219 179.9962 58.0444 -179.941 -63.9667 -179.9504 -62.7018 62.8099 -58.3924 58.8562 -175.6321 58.4914 175.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239987 0.000000 4.102480 1.530168 0.000000 6.581070 1.532470 2.527432 0.000000 2.715238 2.526937 1.529810 3.888387 0.000000 7.790764 2.551637 3.902380 1.529593 5.078020 0.000000 1.778603 3.878246 2.517163 5.044123 1.523000 6.384533 0.000000 9.051976 3.858025 5.019018 2.491783 6.343705 1.469708 7.535095 0.000000 10.125966 4.994270 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74380 1.22407 0.97363 1.01197 1.07979 0.92045 1.78819 1.79766 1.80309 0.22844 0.22788 0.22754 0.73897 0.85724 0.92519 0.65119 0.85725 0.96734 1.17426 0.81422 0.72526 0.60635 0.86475 0.88508 0.92551 0.04469 0.13362 0.20143 1.17426 0.81422 0.72504 0.60639 0.86300 0.88744 0.92664 0.04533 0.13804 0.19936 1.17427 0.81422 0.72713 0.60257 0.85193 0.88509 0.93453 0.03732 0.12705 0.22641 1.17426 0.81422 0.72629 0.58617 0.85445 0.88531 0.93775 0.02529 0.12455 0.19864 1.17420 0.81422 0.72882 0.63396 0.85589 0.90508 0.94879 0.08004 0.14499 0.22443 1.17432 0.81412 0.72951 0.77477 0.77333 0.89606 0.97868 0.05659 0.14352 0.31104 1.17457 0.81385 0.76016 0.25455 0.92303 0.83324 0.79235 -0.01804 0.09680 0.15083 1.17448 0.81405 0.73457 0.53955 0.94031 0.84687 0.80508 0.17896 0.23572 0.25059 0.51855 0.27857 0.51849 0.28138 0.51840 0.27806 0.51838 0.28119 0.51735 0.26556 0.51724 0.26700 0.51591 0.26027 0.51603 0.26088 0.51246 0.25520 0.51247 0.25576 0.51528 0.22251 0.51528 0.22255 0.50450 0.22086 1.2547 -0.5031 -0.0534 1.3529 -82.9104 -61.3962 -62.2663 2.3061 0.1915 -0.0464 -14.0527 7.4615 6.5913 2.3061 0.1915 -0.0464 235.7092 -3.0837 -0.8297 38.6719 -30.6403 -1.1672 33.0222 -0.5301 -0.1915 -0.1009 -5041.8885 -204.8681 -104.1542 -97.2134 11.0439 20.0024 -0.6041 3.9561 -0.0008 -778.9478 -817.0985 -45.3030 -1.0101 1.3834 13.1683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392823 0.000000 4.241408 1.545845 0.000000 6.760905 1.544017 2.572959 0.000000 2.824982 2.571299 1.549757 3.953179 0.000000 7.960586 2.569983 3.955690 1.554778 5.141174 0.000000 1.896610 3.924323 2.542899 5.115858 1.528209 6.459725 0.000000 9.256278 3.891118 5.102622 2.530402 6.433301 1.473899 7.645252 0.000000 10.373832 5.059699 6.166183 3.612928 7.562771 2.707619 8.701178 1.233739 0.000000 5.475629 1.109799 2.180381 2.181465 2.795226 2.796788 4.213335 4.172852 5.363298 0.000000 5.476489 1.109800 2.180257 2.181422 2.796062 2.795955 4.213030 4.172510 5.363284 1.776957 0.000000 4.547245 2.180004 1.109601 2.799866 2.188870 4.245941 2.777313 5.230689 6.200757 2.534372 3.095024 0.000000 4.547215 2.179932 1.109585 2.800655 2.188919 4.245830 2.776208 5.231215 6.201733 3.095053 2.533327 1.777684 0.000000 6.968998 2.186066 2.815049 1.107173 4.256225 2.182525 5.249568 2.768916 3.660702 2.540367 3.100128 2.585879 3.138828 0.000000 6.968996 2.186043 2.814147 1.107171 4.256211 2.182527 5.248446 2.769310 3.661407 3.100146 2.540936 3.136099 2.585756 1.776037 0.000000 2.980063 2.808904 2.187827 4.248157 1.106639 5.264969 2.164266 6.612768 7.773536 2.575936 3.131401 2.543054 3.103540 4.451917 4.794260 0.000000 2.980877 2.807824 2.187879 4.248050 1.106645 5.263795 2.164185 6.612340 7.773613 3.128183 2.575653 3.103555 2.544118 4.794180 4.453207 1.778822 0.000000 8.009284 2.793752 4.237829 2.186954 5.249633 1.108633 6.632072 2.116003 3.247551 2.561564 3.115849 4.432751 4.774823 2.536176 3.095758 5.137438 5.434247 0.000000 8.009812 2.794200 4.237554 2.186973 5.250124 1.108626 6.631590 2.115950 3.247668 3.117807 2.561147 4.774682 4.431311 3.095770 2.535829 5.437184 5.136729 1.774989 0.000000 2.427452 4.281783 2.847632 5.315442 2.200758 6.717767 1.101071 7.814917 8.813160 4.462676 4.808082 2.630962 3.181800 5.216625 5.513875 2.531123 3.101426 6.827631 7.057542 0.000000 2.427362 4.281501 2.848425 5.316136 2.200689 6.717405 1.101047 7.815318 8.814116 4.808028 4.460668 3.184843 2.630727 5.517077 5.216260 3.101379 2.530276 7.057595 6.825495 1.806959 0.000000 11.367245 6.098697 7.137794 4.618367 8.570364 3.782055 9.655849 2.308176 1.074438 6.413624 6.413719 7.113211 7.114398 4.569557 4.570299 8.801037 8.801389 4.279119 4.279194 9.727418 9.728706 0.000000 9.8162309 0.2733521 0.2686610 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= 118 118 118 118 118 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3208 LenP2D= 10879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.97D-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= 117 117 117 117 117 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -771.894943078243 -771.965182294544 -0.070239216302 -772.099610925868 -0.134428631324 -772.101898039734 -0.002287113866 -772.103917493992 -0.002019454258 -772.103947245631 -0.000029751638 -772.103951397069 -0.000004151438 -772.103953851404 -0.000002454335 -772.104246034959 -0.000292183555 -772.104246125840 -0.000000090881 -772.104246111434 0.000000014405 -772.104246132758 -0.000000021323 -772.104246137605 -0.000000004848 -772.104246137668 -0.000000000062 -772.104246137659 0.000000000009 -772.104246138 15 7.695948890194e+02 -2.728082065698e+03 7.308169005420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080335. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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. 4.93652086e-01 -1.97944427e-01 -2.10173095e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038940257 0.018807751 0.000752993 0.004616222 -0.006575438 -0.000029787 -0.001069350 0.005887903 0.000374678 -0.004863670 -0.001911839 -0.000016202 0.000600790 -0.004946692 -0.000246870 0.006919531 -0.002890927 -0.000140413 0.027954251 -0.012610745 -0.000925504 -0.054807145 0.034067901 -0.000482453 0.053816847 -0.030665820 0.000352795 -0.000876981 0.005540205 -0.005809572 -0.000974301 0.005332286 0.006039855 0.001024270 -0.005118095 -0.005911843 0.001322229 -0.005480599 0.005747659 0.001166148 -0.003707922 -0.004975278 0.000828783 -0.003855847 0.004722143 -0.001984680 0.003975503 -0.004809517 -0.001437382 0.003941986 0.005001979 0.000193861 0.005078721 -0.005545015 -0.000147492 0.004826004 0.005824396 0.000390484 -0.003168306 -0.004461948 0.000536408 -0.003142279 0.004490043 0.005731435 -0.003383752 0.000047859 0.054807145 0.013292866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -772.112526964182 -772.112574242178 -0.000047277996 -772.112574460905 -0.000000218727 -772.112809626633 -0.000235165729 -772.112809620583 0.000000006050 -772.112809666427 -0.000000045844 -772.112809738602 -0.000000072174 -772.112809769400 -0.000000030798 -772.112809769559 -0.000000000159 -772.112809769567 -0.000000000008 -772.112809769562 0.000000000005 -772.112809770 11 7.689895311509e+02 -2.709779556814e+03 7.220416499277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078761. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.679675 -9.954618 -9.926287 -9.912617 -9.909556 -9.907881 -9.905905 -9.904495 -9.898639 -9.158389 -6.984012 -6.970594 -6.970429 -0.769625 -0.744565 -0.714411 -0.674000 -0.638089 -0.587068 -0.541716 -0.531661 -0.474751 -0.447432 -0.425545 -0.418444 -0.394506 -0.387123 -0.377144 -0.357786 -0.341257 -0.326090 -0.305815 -0.305746 -0.300283 -0.292052 -0.246801 -0.246083 -0.233422 -0.233330 -0.023932 0.009759 0.013721 0.072237 0.080872 0.086892 0.102256 0.103537 0.125272 0.128969 0.144077 0.146116 0.158504 0.160020 0.176866 0.183994 0.185654 0.191178 0.206295 0.217931 0.224929 0.230929 0.233126 0.254871 0.270885 0.273095 0.279273 0.283893 0.291544 0.315571 0.320201 0.336564 0.342704 0.375741 0.378328 0.414521 0.429680 0.435238 0.454571 0.470444 0.478597 0.493125 0.502143 0.504842 0.571579 0.624719 0.664073 0.714886 0.716042 0.752932 0.830843 0.844350 0.879195 0.916283 0.937879 0.955137 0.967768 0.979700 0.988590 0.994681 1.039035 1.063518 1.099450 1.118559 1.126874 1.138846 1.174132 1.219068 1.248326 1.302700 1.358592 1.485233 5.911233 5.913127 5.932798 8.690490 22.388423 22.486675 22.549748 22.596992 22.638984 22.656408 22.668243 22.759766 217.567693 137.017128 15.958261 15.957726 15.953158 15.957713 15.958238 15.958247 15.958093 15.955448 21.398283 20.479855 20.497306 20.497539 2.061168 1.525605 1.744950 1.808867 1.769834 1.689223 1.430603 1.190928 1.266747 0.838871 0.903640 1.233416 1.256560 0.995055 1.334430 1.553418 1.083498 1.306548 1.125875 1.430211 1.417664 1.024390 2.281006 2.297459 1.136541 1.241265 2.428720 1.358887 1.288854 0.929649 1.228580 0.987757 1.063807 1.264127 1.009367 1.234383 1.030497 1.023623 1.192924 1.292178 1.115555 1.238392 1.126829 1.103946 1.276350 1.540602 1.367606 1.684557 1.282183 1.990605 1.111246 1.069006 1.107218 1.273372 1.056479 1.813608 1.323751 1.635017 1.752292 1.447970 1.785830 2.395591 1.484323 2.188996 2.524632 2.159036 2.184564 1.173291 1.128634 2.362812 1.908201 2.653411 2.259284 2.424963 3.226142 2.824596 3.080326 3.455406 3.066134 2.902783 3.165276 3.146801 3.294171 2.390150 3.090364 3.094193 3.225485 2.500427 2.730027 2.513676 2.578431 2.534889 2.574628 2.823151 2.674943 3.212570 2.927373 2.786578 16.521659 16.528907 16.567082 34.772897 57.380215 57.404885 57.408362 57.403230 57.386402 57.376940 57.374500 57.438067 561.739059 7.689895311509D+02 PT554.100S 2017-06-16T21:04:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl C C C C C C C C H H H H H H H H H H H H H -0.023688 -0.375182 -0.379719 -0.380506 -0.326931 -0.510425 -0.651929 0.218671 -0.520167 0.202885 0.200128 0.203539 0.200424 0.217089 0.215758 0.223817 0.223090 0.232339 0.231778 0.262211 0.262174 0.274643 0.00000 -9.90788 -9.90590 -9.90449 -9.89864 -9.15839 -6.98401 -6.97059 -6.97043 -0.76962 -0.74457 -0.71441 -0.67400 -0.63809 -0.58707 -0.54172 -0.53166 -0.47475 -0.44743 -0.42555 -0.41844 -0.39451 -0.38712 -0.37714 -0.35779 -0.34126 -0.32609 -0.30582 -0.30575 -0.30028 -0.29205 -0.24680 -0.24608 -0.23342 -0.23333 -0.02393 0.00976 0.01372 0.07224 0.08087 0.08689 0.10226 0.10354 0.12527 0.12897 0.14408 0.14612 0.15850 0.16002 0.17687 0.18399 0.18565 0.19118 0.20630 0.21793 0.22493 0.23093 0.23313 0.25487 0.27089 0.27310 0.27927 0.28389 0.29154 0.31557 0.32020 0.33656 0.34270 0.37574 0.37833 0.41452 0.42968 0.43524 0.45457 0.47044 0.47860 0.49312 0.50214 0.50484 0.57158 0.62472 0.66407 0.71489 0.71604 0.75293 0.83084 0.84435 0.87920 0.91628 0.93788 0.95514 0.96777 0.97970 0.98859 0.99468 1.03904 1.06352 1.09945 1.11856 1.12687 1.13885 1.17413 1.21907 1.24833 1.30270 1.35859 1.48523 5.91123 5.91313 5.93280 8.69049 22.38842 22.48667 22.54975 22.59699 22.63898 22.65641 22.66824 22.75977 217.56769 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.67968 -9.95462 -9.92629 -9.91262 -9.90956 -9.90788 -9.90590 -9.90449 -9.89864 -9.15839 -6.98401 -6.97059 -6.97043 -0.76962 -0.74457 -0.71441 -0.67400 -0.63809 -0.58707 -0.54172 -0.53166 -0.47475 -0.44743 -0.42555 -0.41844 -0.39451 -0.38712 -0.37714 -0.35779 -0.34126 -0.32609 -0.30582 -0.30575 -0.30028 -0.29205 -0.24680 -0.24608 -0.23342 -0.23333 -0.02393 0.00976 0.01372 0.07224 0.08087 0.08689 0.10226 0.10354 0.12527 0.12897 0.14408 0.14612 0.15850 0.16002 0.17687 0.18399 0.18565 0.19118 0.20630 0.21793 0.22493 0.23093 0.23313 0.25487 0.27089 0.27310 0.27927 0.28389 0.29154 0.31557 0.32020 0.33656 0.34270 0.37574 0.37833 0.41452 0.42968 0.43524 0.45457 0.47044 0.47860 0.49312 0.50214 0.50484 0.57158 0.62472 0.66407 0.71489 0.71604 0.75293 0.83084 0.84435 0.87920 0.91628 0.93788 0.95514 0.96777 0.97970 0.98859 0.99468 1.03904 1.06352 1.09945 1.11856 1.12687 1.13885 1.17413 1.21907 1.24833 1.30270 1.35859 1.48523 5.91123 5.91313 5.93280 8.69049 22.38842 22.48667 22.54975 22.59699 22.63898 22.65641 22.66824 22.75977 217.56769 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00118 0.00000 0.00000 0.02340 -0.01075 0.01488 -0.01260 0.01092 -0.01091 0.00601 -0.00101 0.00064 0.00000 0.00000 0.00184 -0.00476 0.00001 0.00321 -0.00522 -0.00001 0.00122 0.00033 -0.00116 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00950 -0.00041 0.00000 -0.00034 0.00387 0.00198 0.00020 0.00046 0.00166 -0.00001 -0.00048 0.00140 0.00200 0.00000 -0.00001 0.00134 0.00008 0.00108 -0.00283 0.00000 -0.00052 -0.00001 -0.00023 -0.00155 0.00000 0.00028 -0.00001 -0.00199 -0.00001 -0.00100 0.00001 0.00547 -0.00182 -0.00001 0.00493 0.00527 0.00003 -0.00293 0.00840 -0.00005 0.00494 -0.00001 0.00007 0.00505 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-0.05477 0.06913 0.05962 -0.03974 -0.13010 -0.00248 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22405 0.97395 1.01224 1.08006 0.92897 1.78735 1.79726 1.80291 0.22904 0.22831 0.22792 0.72149 0.84727 0.91883 0.69157 0.87982 0.98675 1.17430 0.81424 0.72399 0.62030 0.85573 0.87894 0.91944 0.04248 0.13548 0.19292 1.17431 0.81424 0.72361 0.62477 0.84980 0.88149 0.92101 0.04806 0.14042 0.19514 1.17432 0.81424 0.72618 0.61884 0.84165 0.87731 0.93039 0.04357 0.12646 0.22452 1.17429 0.81425 0.72618 0.59767 0.84321 0.88285 0.93629 0.01779 0.12497 0.19757 1.17424 0.81425 0.72698 0.64716 0.84678 0.89860 0.94269 0.07654 0.14659 0.21944 1.17448 0.81409 0.73265 0.78521 0.73448 0.86862 0.97216 0.07764 0.15446 0.28806 1.17460 0.81392 0.76187 0.28351 0.91480 0.82092 0.78393 -0.02533 0.10889 0.16160 1.17451 0.81411 0.73812 0.55035 0.93104 0.83070 0.79723 0.17598 0.24065 0.25881 0.51313 0.29075 0.51313 0.29080 0.51299 0.28915 0.51300 0.28919 0.51301 0.27334 0.51301 0.27337 0.51133 0.26779 0.51134 0.26785 0.50734 0.26339 0.50734 0.26340 0.51165 0.22818 0.51166 0.22815 0.49945 0.22612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl C C C C C C C C H H H H H H H H H H H H H -0.081606 -0.357815 -0.372849 -0.377473 -0.315070 -0.493279 -0.601850 0.201293 -0.511500 0.196119 0.196074 0.197857 0.197806 0.213654 0.213611 0.220880 0.220816 0.229268 0.229260 0.260174 0.260195 0.274434 0.00000 6.14941242e-01 -2.58807116e-01 -1.39698061e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5630 -0.6578 -0.0036 1.6958 -85.6580 -61.5968 -62.5430 2.8576 -0.0061 0.0194 -15.7254 8.3358 7.3896 2.8576 -0.0061 0.0194 258.8724 -5.8978 1.3676 38.7874 -36.1097 0.3225 33.3729 -1.6961 0.4325 0.0413 -5341.9934 -206.4341 -105.2802 -78.2677 -5.2094 33.3736 -0.7886 -1.8258 -0.3063 -819.4943 -857.2776 -45.3074 0.6829 -0.8569 17.8050 0 -772.1128098 2.647E-9 4.615E-5 -11.6914488,6.1974452,5.4940036,2.1245789,-0.0045122,0.0144143 C01 [X(C8H13Cl1)] 0.6149412 -0.2588071 -0.001397 @ -0.000018729 0.000021071 -0.000000882 -0.000057958 0.000051778 -0.000000350 0.000071275 -0.000075625 -0.000001563 0.000089749 0.000039407 0.000004713 -0.000055904 0.000010329 0.000000222 -0.000099435 -0.000020176 -0.000001225 -0.000013831 0.000063514 -0.000003670 -0.000149340 0.000097933 -0.000016549 0.000155937 -0.000151475 0.000010869 0.000006518 0.000003967 -0.000019947 0.000004660 0.000015847 0.000019391 -0.000004779 -0.000008117 -0.000020289 -0.000002076 -0.000010362 0.000026417 -0.000010860 -0.000026667 -0.000027574 -0.000014672 -0.000034600 0.000027446 0.000006737 0.000019998 -0.000033624 0.000005276 0.000023531 0.000033634 0.000017884 0.000012368 -0.000018863 0.000011979 0.000019024 0.000020414 0.000005486 -0.000024932 -0.000025261 0.000016892 -0.000032116 0.000029597 0.000035190 0.000005304 -0.000002906 131.5386 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000090360 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H13Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.5386 0 1 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23876.inp" -scrdir="/scratch/" chk=000090360-Freq.chk nprocshared=4 mem=3GB #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 000090360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000046 0.004612 0.001965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.794715e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.6355455095 124 280 124 39 39 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.392823 0.000000 4.241408 1.545846 0.000000 6.760906 1.544017 2.572960 0.000000 2.824983 2.571298 1.549757 3.953179 0.000000 7.960586 2.569983 3.955691 1.554778 5.141173 0.000000 1.896611 3.924322 2.542898 5.115858 1.528209 6.459725 0.000000 9.256279 3.891118 5.102622 2.530402 6.433300 1.473900 7.645252 0.000000 10.373833 5.059699 6.166184 3.612928 7.562771 2.707620 8.701178 1.233739 0.000000 5.475630 1.109799 2.180382 2.181465 2.795227 2.796787 4.213335 4.172852 5.363298 0.000000 5.476489 1.109800 2.180257 2.181422 2.796062 2.795955 4.213029 4.172511 5.363285 1.776957 0.000000 4.547245 2.180003 1.109601 2.799866 2.188870 4.245941 2.777313 5.230689 6.200758 2.534372 3.095023 0.000000 4.547216 2.179931 1.109585 2.800655 2.188919 4.245829 2.776208 5.231215 6.201733 3.095053 2.533328 1.777684 0.000000 6.968998 2.186066 2.815049 1.107174 4.256224 2.182526 5.249567 2.768916 3.660702 2.540366 3.100128 2.585878 3.138828 0.000000 6.968996 2.186042 2.814147 1.107170 4.256210 2.182526 5.248446 2.769309 3.661407 3.100145 2.540936 3.136099 2.585756 1.776036 0.000000 2.980064 2.808904 2.187827 4.248157 1.106640 5.264969 2.164267 6.612767 7.773536 2.575936 3.131401 2.543053 3.103541 4.451916 4.794260 0.000000 2.980878 2.807824 2.187879 4.248050 1.106646 5.263794 2.164186 6.612339 7.773613 3.128183 2.575652 3.103555 2.544118 4.794180 4.453207 1.778823 0.000000 8.009284 2.793752 4.237830 2.186954 5.249633 1.108632 6.632072 2.116003 3.247551 2.561564 3.115850 4.432751 4.774823 2.536177 3.095758 5.137438 5.434247 0.000000 8.009812 2.794200 4.237555 2.186973 5.250124 1.108626 6.631590 2.115951 3.247668 3.117806 2.561147 4.774682 4.431311 3.095770 2.535829 5.437183 5.136728 1.774989 0.000000 2.427452 4.281783 2.847632 5.315442 2.200757 6.717767 1.101071 7.814918 8.813161 4.462676 4.808081 2.630963 3.181801 5.216625 5.513875 2.531123 3.101426 6.827632 7.057542 0.000000 2.427362 4.281501 2.848424 5.316136 2.200689 6.717405 1.101047 7.815318 8.814116 4.808029 4.460668 3.184843 2.630727 5.517077 5.216260 3.101379 2.530276 7.057595 6.825495 1.806958 0.000000 11.367246 6.098697 7.137795 4.618367 8.570364 3.782055 9.655849 2.308176 1.074438 6.413623 6.413719 7.113212 7.114397 4.569557 4.570299 8.801037 8.801388 4.279119 4.279194 9.727418 9.728706 0.000000 C8H13Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,8,6,4,2,3,5,7,1/CRV:1.2,2.2/rA:22ClCCCCCCC2C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 9.8162297 0.2733521 0.2686610 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= 3570 NPrTT= 17247 LenC2= 3208 LenP2D= 10879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.97D-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= 117 117 117 117 117 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -771.920575509114 -771.979602711107 -0.059027201994 -772.106052562072 -0.126449850964 -772.108598665078 -0.002546103006 -772.112041432451 -0.003442767373 -772.112508152171 -0.000466719721 -772.112571493498 -0.000063341327 -772.112575911677 -0.000004418179 -772.112802198272 -0.000226286596 -772.112802299489 -0.000000101217 -772.112802296301 0.000000003188 -772.112802315142 -0.000000018841 -772.112802315463 -0.000000000321 -772.112802315514 -0.000000000050 -772.112802315532 -0.000000000019 -772.112802315542 -0.000000000009 -772.112802316 16 7.689895236386e+02 -2.709779485012e+03 7.220416135482e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078969. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31070934. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.51D+02 5.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 7.86D+01 2.97D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 5.62D-01 1.57D-01. 65 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 1.52D-04 2.47D-03. 30 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.96D-08 3.02D-05. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.78D-12 2.54D-07. 1 vectors produced by pass 6 Test12= 4.80D-15 1.45D-09 XBig12= 2.24D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.474 -14.733 75.994 0.010 -0.004 63.887 199.971 -41.234 127.985 0.030 -0.017 105.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.700S 2017-06-16T21:06:37.000+02:00 -100.67968 -9.95462 -9.92629 -9.91262 -9.90956 -9.90788 -9.90590 -9.90449 -9.89864 -9.15839 -6.98401 -6.97060 -6.97043 -0.76962 -0.74456 -0.71441 -0.67400 -0.63809 -0.58707 -0.54172 -0.53166 -0.47475 -0.44743 -0.42554 -0.41844 -0.39451 -0.38712 -0.37714 -0.35779 -0.34126 -0.32609 -0.30582 -0.30575 -0.30028 -0.29205 -0.24680 -0.24608 -0.23342 -0.23333 -0.02393 0.00976 0.01372 0.07224 0.08087 0.08689 0.10226 0.10354 0.12527 0.12897 0.14408 0.14612 0.15850 0.16002 0.17687 0.18399 0.18565 0.19118 0.20630 0.21793 0.22493 0.23093 0.23313 0.25487 0.27088 0.27309 0.27927 0.28389 0.29154 0.31557 0.32020 0.33656 0.34270 0.37574 0.37833 0.41452 0.42968 0.43524 0.45457 0.47044 0.47860 0.49312 0.50214 0.50484 0.57158 0.62472 0.66407 0.71489 0.71604 0.75294 0.83084 0.84435 0.87920 0.91628 0.93788 0.95514 0.96777 0.97970 0.98859 0.99468 1.03903 1.06352 1.09945 1.11856 1.12687 1.13885 1.17413 1.21907 1.24833 1.30270 1.35859 1.48523 5.91124 5.91314 5.93279 8.69049 22.38842 22.48667 22.54975 22.59699 22.63898 22.65641 22.66824 22.75977 217.56769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl C C C C C C C C H H H H H H H H H H H H H -0.081602 -0.357811 -0.372842 -0.377458 -0.315071 -0.493279 -0.601852 0.201285 -0.511493 0.196116 0.196071 0.197854 0.197803 0.213649 0.213607 0.220879 0.220815 0.229268 0.229259 0.260175 0.260195 0.274434 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl C C C C C C C C -0.081602 0.034375 0.022815 0.049798 0.126623 -0.034752 -0.081483 0.201285 -0.237059 0.00000 -6.17813585e-01 2.51885942e-01 1.30983154e-03 1.40474060e+02 -1.47327921e+01 7.59937093e+01 9.83696335e-03 -3.91647882e-03 6.38870812e+01 -4.9083 -0.0014 -0.0013 0.0007 8.5313 9.3452 32.4436 56.3100 66.1119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4408 56.3088 65.7461 88.9595 126.4550 129.9028 144.4259 225.1934 234.2997 328.8116 386.1875 412.6635 519.4792 636.0902 641.3867 677.2390 725.1113 744.2738 778.9458 855.4325 930.8209 958.7827 997.4427 1027.8849 1053.9750 1066.2760 1074.2807 1087.2893 1112.9990 1211.7927 1214.5786 1255.4699 1260.3983 1279.3405 1293.6251 1294.5218 1295.2684 1327.8121 1348.7673 1356.3465 1457.2226 1458.4273 1465.0015 1467.4402 1477.1006 1486.8917 2140.8775 2957.5844 2964.6334 2968.9533 2989.3896 2996.8192 2997.1373 3012.6928 3023.0120 3048.5502 3054.8468 3061.7657 3131.0594 3428.7797 5.0695 5.3130 1.9747 2.7191 5.0416 2.0040 2.1962 6.4937 4.3089 3.0307 4.0428 4.0003 4.4335 1.2286 1.2244 6.2497 1.0708 1.1075 1.1702 1.2808 4.9448 1.2728 5.0031 3.8555 3.4793 1.1787 2.3172 3.6241 1.2676 1.4784 1.1984 1.2368 1.2620 1.0754 1.1062 1.2774 1.0922 1.3588 1.4606 1.6113 1.0916 1.0899 1.0762 1.0723 1.0963 1.1003 6.0500 1.0590 1.0591 1.0584 1.0593 1.0595 1.0987 1.0999 1.1038 1.0565 1.1048 1.1044 1.1114 1.1584 0.0031 0.0099 0.0050 0.0127 0.0475 0.0199 0.0270 0.1940 0.1394 0.1931 0.3552 0.4014 0.7049 0.2929 0.2968 1.6888 0.3317 0.3614 0.4183 0.5522 2.5242 0.6894 2.9327 2.4001 2.2772 0.7896 1.5756 2.5243 0.9252 1.2790 1.0416 1.1486 1.1812 1.0370 1.0907 1.2613 1.0796 1.4115 1.5655 1.7465 1.3657 1.3658 1.3609 1.3605 1.4093 1.4333 16.3376 5.4580 5.4842 5.4969 5.5774 5.6060 5.8150 5.8818 5.9429 5.7850 6.0743 6.0997 6.4196 8.0242 1.9326 1.0983 0.4029 0.6309 1.3415 0.0459 0.1672 0.8687 0.8308 7.0120 10.1449 3.8190 3.1449 77.1060 77.4140 43.4957 12.8587 1.5343 3.5915 0.0985 1.7815 0.2502 3.2058 5.8563 2.3215 0.1895 0.1463 3.5043 0.1168 0.0576 10.2622 6.3756 1.3808 0.0022 0.3966 20.3039 0.4660 7.7223 6.2263 0.1162 0.0705 4.9393 0.7488 0.6039 0.2236 24.2643 13.3157 1.3977 37.3093 17.0836 45.0726 31.6661 0.1729 9.4348 8.7995 29.3328 7.1720 110.4096 27.6498 68.1564 17 6 6 6 6 6 6 6 6 1 1 1 1 1 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