14-Jun-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.27392199999963 AuxInfo=1/0/N:8,30,29,26,34,25,33,22,38,21,37,20,7,19,4,3,1,10;14,52,51,48,56,47,55,44,60,43,59,42,13,41,6,5,2,16/E:2*(4,5)(6,7)(8,9)(10,11)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.5,17.2,18.2/rA:62nP2P2NNNNCC3HH2HHCC3HH2HHC5C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HHC5C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HH/rB:;s1;s1;s2;s2;s3;s4;s7;s7;s8;s8;s5;s6;s13;s13;s14;s14;s3s7s10;s4;s19;s20;s21;s22;s21;s22;s25;s26;s25;s26;s29;s30;s29;s30;s33;s34;s19s33;s20s34;s37;s38;s5s13s16;s6;s41;s42;s43;s44;s43;s44;s47;s48;s47;s48;s51;s52;s51;s52;s55;s56;s41s55;s42s56;s59;s60;/rC:1.1162,0,0;-1.1162,0,0;1.3868,-1.4934,.9042;1.4077,1.4994,.9078;-1.3868,1.4934,-.9042;-1.4077,-1.4994,-.9078;2.3243,-1.1492,2.0039;1.9336,1.1841,2.2691;2.2815,-1.9047,2.7874;3.3432,-1.1213,1.613;2.7841,1.8212,2.5076;1.1596,1.37,3.0159;-2.3243,1.1492,-2.0039;-1.9336,-1.1841,-2.2691;-2.2815,1.9047,-2.7874;-3.3432,1.1213,-1.613;-2.7841,-1.8212,-2.5076;-1.1596,-1.37,-3.0159;2.707,-1.9509,.6224;2.3174,2.338,.2;3.3461,-1.554,-.562;3.2013,1.7778,-.7347;2.8385,-.8886,-1.245;3.1737,.7147,-.9245;4.6141,-2.0054,-.8676;4.1082,2.567,-1.4125;5.084,-1.6824,-1.7886;4.7785,2.108,-2.1291;5.2856,-2.8668,-.0117;4.1701,3.934,-1.1821;6.2781,-3.2192,-.2551;4.8826,4.5486,-1.7141;4.6633,-3.2667,1.1577;3.3047,4.4962,-.2604;5.1724,-3.9377,1.8389;3.3373,5.5618,-.0682;3.3929,-2.8182,1.4788;2.3869,3.7167,.4239;2.9381,-3.1441,2.4005;1.7228,4.1866,1.1316;-2.707,1.9509,-.6224;-2.3174,-2.338,-.2;-3.3461,1.554,.562;-3.2013,-1.7778,.7347;-2.8385,.8886,1.245;-3.1737,-.7147,.9245;-4.6141,2.0054,.8676;-4.1082,-2.567,1.4125;-5.084,1.6824,1.7886;-4.7785,-2.108,2.1291;-5.2856,2.8668,.0117;-4.1701,-3.934,1.1821;-6.2781,3.2192,.2551;-4.8826,-4.5486,1.7141;-4.6633,3.2667,-1.1577;-3.3047,-4.4962,.2604;-5.1724,3.9377,-1.8389;-3.3373,-5.5618,.0682;-3.3929,2.8182,-1.4788;-2.3869,-3.7167,-.4239;-2.9381,3.1441,-2.4005;-1.7228,-4.1866,-1.1316; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-29591.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2Ph2_bis_Ci_2.chk #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 PEtAm2Ph2_bis_Ci_2 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 100 180 Berny optimization. local minimum Step number 100 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.1459016 0.0942610 0.0648577 -78.97950 -78.97941 -15.35977 -15.35976 -15.30873 -15.30872 -11.13779 -11.13779 -11.08786 -11.08786 -11.06221 -11.06221 -11.04343 -11.04343 -11.04190 -11.04190 -11.03243 -11.03243 -11.02531 -11.02531 -11.02441 -11.02441 -11.01967 -11.01967 -11.01953 -11.01953 -11.01730 -11.01730 -11.01157 -11.01157 -11.01132 -11.01132 -11.01007 -11.01007 -7.29405 -7.29228 -5.11804 -5.11673 -5.11600 -5.11514 -5.11334 -5.11283 -1.30129 -1.30033 -1.16428 -1.16167 -1.09884 -1.09795 -1.07253 -1.07181 -1.00859 -1.00599 -0.96186 -0.95968 -0.95496 -0.95445 -0.93241 -0.93203 -0.89557 -0.88921 -0.82981 -0.81605 -0.80042 -0.78776 -0.78328 -0.78322 -0.76501 -0.75749 -0.75608 -0.74559 -0.71933 -0.69430 -0.67861 -0.67039 -0.65568 -0.65535 -0.64659 -0.64556 -0.60366 -0.60184 -0.58543 -0.57335 -0.57262 -0.57151 -0.56792 -0.56361 -0.54593 -0.54541 -0.54167 -0.54114 -0.53931 -0.53909 -0.52577 -0.52574 -0.51904 -0.51725 -0.50056 -0.49539 -0.46618 -0.46361 -0.46335 -0.45812 -0.44971 -0.44961 -0.44729 -0.44520 -0.43479 -0.43446 -0.42711 -0.42654 -0.39287 -0.39040 -0.37957 -0.35470 -0.33726 -0.31587 -0.31017 -0.30205 -0.29695 -0.28820 -0.28044 -0.27765 -0.25682 -0.25293 -0.19397 -0.14983 -0.14735 0.17037 0.17615 0.25042 0.25122 0.27326 0.27552 0.27677 0.27694 0.31178 0.32395 0.35003 0.37493 0.41538 0.42687 0.48367 0.48545 0.50282 0.50730 0.50734 0.53493 0.53894 0.58232 0.58376 0.59331 0.59790 0.60885 0.60998 0.62096 0.62124 0.63875 0.63973 0.65145 0.65181 0.66999 0.67013 0.67634 0.67636 0.70213 0.70516 0.72003 0.72010 0.73675 0.73690 0.74335 0.74335 0.74652 0.74716 0.76106 0.76232 0.77263 0.77407 0.78090 0.78101 0.78564 0.78614 0.87027 0.87042 0.87237 0.87330 0.89779 0.89790 0.89932 0.89944 0.90615 0.90646 0.92235 0.92313 0.92662 0.92720 0.94252 0.94259 1.08418 1.08432 1.10482 1.10504 1.14459 1.14467 1.16980 1.16981 1-AG. Mulliken atomic charges: 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 P P N N N N C C H H H H C C H H H H C C C C H H C C H H C C H H C C H H C C H H C C C C H H C C H H C C H H C C H H C C H H 0.527006 0.527006 -0.368755 -0.396203 -0.368755 -0.396203 -0.076981 -0.090623 0.099443 0.145311 0.040206 0.036392 -0.076981 -0.090623 0.099443 0.145311 0.040206 0.036392 0.068346 0.092157 -0.115550 -0.091194 0.082965 0.071171 -0.042333 -0.060951 0.068776 0.059293 -0.092035 -0.071855 0.060561 0.060890 -0.051314 -0.059995 0.068057 0.062008 -0.092737 -0.072803 0.073228 0.067520 0.068346 0.092157 -0.115550 -0.091194 0.082965 0.071171 -0.042333 -0.060951 0.068776 0.059293 -0.092035 -0.071855 0.060561 0.060890 -0.051314 -0.059995 0.068057 0.062008 -0.092737 -0.072803 0.073228 0.067520 0.00000 0.0000 0.0000 0.0000 0.0000 -185.5383 -200.8814 -195.6029 -6.9389 3.2408 -6.8885 8.4692 -6.8739 -1.5954 -6.9389 3.2408 -6.8885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12318.8634 -7395.4577 -1752.8532 -218.0474 -284.3658 88.9747 461.4778 -180.4597 453.8421 -3221.5555 -2291.5321 -1497.1543 34.2376 9.8881 -77.6388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.27392199999963 AuxInfo=1/0/N:29,30,25,33,26,34,21,37,22,38,7,8,19,20,3,4,1;51,52,47,55,48,56,43,59,44,60,13,14,41,42,5,6,2/E:2*(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.2/rA:62nP2P2NNNNCCHHHHCCHHHHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HHC3C3C3C3HHC3C3HHC3C3HHC3C3HHC3C3HH/rB:;s1;s1;s2;s2;s3;s4s7;s7;s7;s8;s8;s5;s6s13;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;s21;s22;s25;s26;s25;s26;s29;s30;s29;s30;s33;s34;s19s33;s20s34;s37;s38;s5;s6;s41;s42;s43;s44;s43;s44;s47;s48;s47;s48;s51;s52;s51;s52;s55;s56;s41s55;s42s56;s59;s60;/rC:1.1183,0,0;-1.1183,0,0;1.3228,-1.2708,1.2004;1.3187,1.2563,1.1868;-1.3228,1.2708,-1.2004;-1.3187,-1.2563,-1.1868;1.541,-.7446,2.5668;1.0926,.7417,2.5549;.9657,-1.3099,3.3029;2.5963,-.8043,2.8478;1.661,1.3091,3.2878;.0343,.8098,2.8217;-1.541,.7446,-2.5668;-1.0926,-.7417,-2.5549;-.9657,1.3099,-3.3029;-2.5963,.8043,-2.8478;-1.661,-1.3091,-3.2878;-.0343,-.8098,-2.8217;1.9624,-2.5062,.8596;2.1959,2.3756,.9908;2.021,-2.9298,-.4755;3.0144,2.4737,-.1377;1.6088,-2.3029,-1.2518;3.0174,1.6751,-.8649;2.5981,-4.1381,-.8115;3.8212,3.581,-.3322;2.6324,-4.4373,-1.852;4.4483,3.6305,-1.214;3.1298,-4.9663,.1661;3.838,4.6149,.5888;3.5806,-5.9119,-.1006;4.4721,5.477,.4351;3.0678,-4.5633,1.4882;3.0235,4.5315,1.7077;3.4719,-5.1986,2.2669;3.0155,5.3366,2.4323;2.4932,-3.3527,1.8382;2.2069,3.434,1.9074;2.4549,-3.0736,2.8788;1.5641,3.4007,2.7742;-1.9624,2.5062,-.8596;-2.1959,-2.3756,-.9908;-2.021,2.9298,.4755;-3.0144,-2.4737,.1377;-1.6088,2.3029,1.2518;-3.0174,-1.6751,.8649;-2.5981,4.1381,.8115;-3.8212,-3.581,.3322;-2.6324,4.4373,1.852;-4.4483,-3.6305,1.214;-3.1298,4.9663,-.1661;-3.838,-4.6149,-.5888;-3.5806,5.9119,.1006;-4.4721,-5.477,-.4351;-3.0678,4.5633,-1.4882;-3.0235,-4.5315,-1.7077;-3.4719,5.1986,-2.2669;-3.0155,-5.3366,-2.4323;-2.4932,3.3527,-1.8382;-2.2069,-3.434,-1.9074;-2.4549,3.0736,-2.8788;-1.5641,-3.4007,-2.7742; 0.1366435 0.0982842 0.0663680 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) (AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AU)|(AU)|(AG)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AG)|(AU)|(AG)|(AU)|(AU)|(AG)|(AG)|(AU)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG)|(AU)|(AG) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 15 15 7 7 7 7 6 6 1 1 1 1 6 6 1 1 1 1 6 6 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 -0.072232663 0.025145834 -0.076048423 0.072232663 -0.025145834 0.076048423 0.007456728 0.033509090 0.051742289 -0.006995897 -0.044923051 0.050400727 -0.007456728 -0.033509090 -0.051742289 0.006995897 0.044923051 -0.050400727 -0.061411777 0.230421871 0.150309347 -0.013206602 -0.071127915 -0.006566736 -0.016926076 0.044708539 0.017228519 -0.000109175 0.109719543 0.076895306 0.009018634 -0.009036930 -0.000018656 -0.003122330 -0.009185047 0.003654208 0.061411777 -0.230421871 -0.150309347 0.013206602 0.071127915 0.006566736 0.016926076 -0.044708539 -0.017228519 0.000109175 -0.109719543 -0.076895306 -0.009018634 0.009036930 0.000018656 0.003122330 0.009185047 -0.003654208 0.026471728 -0.133769963 -0.200396752 0.034503290 0.013383344 -0.032375959 0.009868565 -0.014065375 -0.012142215 0.005535151 0.012359606 -0.000513113 0.002378746 -0.017807043 0.003686861 0.005419235 0.017599994 0.001267926 0.010976986 -0.009641079 0.008205051 0.002405310 0.001857916 -0.002769809 -0.000356924 -0.000366731 -0.000887039 0.000296098 0.000516538 0.000176994 0.007794051 0.010642765 -0.017992488 -0.001348632 -0.002901019 0.000477934 -0.000808389 -0.000262811 0.000133697 0.000397845 0.000568400 -0.000322019 -0.025152938 0.001886788 0.013577008 0.000121991 0.003029769 0.000119868 -0.000369966 0.001652152 0.001537090 0.000012581 -0.000328263 -0.000123997 0.056892141 -0.154440872 -0.034935998 -0.002789689 -0.006818942 0.000333566 0.012386121 -0.025525499 -0.017610689 -0.002975278 -0.000972964 0.003535319 -0.026471728 0.133769963 0.200396752 -0.034503290 -0.013383344 0.032375959 -0.009868565 0.014065375 0.012142215 -0.005535151 -0.012359606 0.000513113 -0.002378746 0.017807043 -0.003686861 -0.005419235 -0.017599994 -0.001267926 -0.010976986 0.009641079 -0.008205051 -0.002405310 -0.001857916 0.002769809 0.000356924 0.000366731 0.000887039 -0.000296098 -0.000516538 -0.000176994 -0.007794051 -0.010642765 0.017992488 0.001348632 0.002901019 -0.000477934 0.000808389 0.000262811 -0.000133697 -0.000397845 -0.000568400 0.000322019 0.025152938 -0.001886788 -0.013577008 -0.000121991 -0.003029769 -0.000119868 0.000369966 -0.001652152 -0.001537090 -0.000012581 0.000328263 0.000123997 -0.056892141 0.154440872 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