Gaussian 09 GINC-ARGUS34 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) FOpt # opt freq 6-31++g(d,p) scrf=(solvent=water) maxdisk=200GB geom=connectivity m062x g09 /opt/ciceco/g09d01_prebuilt/g09/l1.exe "/scratch_p/tlpgalvao/scratch_gaussian/i5_1/Gau-106224.inp" -scrdir="/scratch_p/tlpgalvao/scratch_gaussian/i5_1/" -14.85602 -14.85589 -14.81099 -14.81090 -14.77243 -14.77238 -10.63051 -10.63044 -10.61106 -10.61099 -1.21387 -1.21052 -1.01754 -1.01188 -0.94565 -0.94158 -0.74135 -0.73415 -0.71373 -0.71335 -0.66553 -0.64726 -0.55766 -0.55327 -0.54628 -0.54131 -0.50042 -0.49956 -0.43636 -0.41376 -0.37813 -0.37641 -0.37072 -0.36559 -0.34368 -0.34083 0.00130 0.01374 0.01613 0.02603 0.02856 0.03195 0.04033 0.04125 0.04863 0.05099 0.05127 0.06867 0.07821 0.08100 0.09132 0.09716 0.09727 0.11289 0.11529 0.11568 0.13806 0.14059 0.14316 0.15092 0.15338 0.15481 0.15812 0.17379 0.19041 0.19748 0.19765 0.20358 0.20982 0.21224 0.22183 0.23798 0.24111 0.24301 0.24619 0.25196 0.26728 0.27279 0.27944 0.28004 0.29712 0.30423 0.30455 0.32052 0.32711 0.33374 0.34094 0.34207 0.34704 0.35028 0.36318 0.38513 0.39860 0.40885 0.45835 0.45956 0.50515 0.50633 0.53230 0.53370 0.54722 0.56049 0.69926 0.71469 0.75182 0.75597 0.79027 0.81646 0.84199 0.84924 0.85534 0.85698 0.86687 0.93387 0.94168 0.96129 0.96181 0.96695 0.98127 0.98754 0.99356 1.00285 1.02184 1.03008 1.03612 1.03961 1.04319 1.04744 1.06614 1.07170 1.13042 1.16390 1.20638 1.25450 1.27773 1.29700 1.29960 1.30500 1.30639 1.33972 1.34733 1.38947 1.39458 1.39565 1.39879 1.40622 1.41432 1.44478 1.46330 1.51586 1.51823 1.53271 1.55965 1.56057 1.56721 1.59472 1.66928 1.66961 1.75979 1.78703 1.92797 1.93462 1.96929 1.98923 2.05395 2.07324 2.11477 2.11577 2.11842 2.12640 2.12709 2.13415 2.18621 2.19290 2.24985 2.26613 2.27715 2.29965 2.34047 2.34200 2.43911 2.44806 2.44897 2.45428 2.51085 2.54922 2.58711 2.62999 2.63372 2.63727 2.64760 2.64935 2.67056 2.67276 2.68422 2.73717 2.75287 2.75294 2.78225 2.78559 2.81380 2.82712 2.86496 2.87610 2.99567 3.00258 3.12249 3.12575 3.17153 3.18162 3.37186 3.38819 3.53878 3.55710 3.76877 3.77951 4.05476 4.14179 4.21459 4.26654 4.35703 4.37036 4.58271 4.59074 4.63663 4.64498 1-A. 0.0118 0.0036 0.0024 0.0126 -83.8772 -42.6919 -61.0279 5.5944 0.0350 0.0247 -21.3449 19.8405 1.5044 5.5944 0.0350 0.0247 0.1073 -0.0129 -0.0007 0.0312 0.1487 -0.0724 0.0081 0.0013 0.0180 0.0435 -3051.0815 -255.8131 -62.9779 37.9081 0.8517 16.4222 0.0467 0.0571 0.0242 -305.3007 -418.2294 -69.9140 -0.0230 -0.0516 2.3503 PT5474.700S 2018-09-10T11:23:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N H H N H C N C N H H N H C N 0.071828 -0.295837 0.449121 0.214235 -0.234728 0.195998 -0.013134 -0.387681 0.071731 -0.295917 0.448958 0.214327 -0.234340 0.196013 -0.012930 -0.387642 0.00000 -14.85587 -14.85327 -14.81493 -14.81350 -14.77403 -14.77298 -10.63185 -10.63047 -10.61373 -10.61242 -1.21739 -1.21178 -1.02154 -1.01241 -0.94971 -0.94389 -0.74810 -0.73376 -0.71613 -0.71484 -0.66971 -0.64500 -0.56032 -0.55425 -0.55360 -0.54241 -0.50159 -0.49984 -0.44171 -0.41334 -0.38017 -0.37876 -0.37100 -0.36851 -0.34642 -0.34191 0.00158 0.01405 0.01621 0.02406 0.02869 0.03064 0.03961 0.04211 0.04836 0.04992 0.05322 0.06897 0.07879 0.07920 0.09079 0.09510 0.09784 0.11379 0.11434 0.12017 0.13813 0.14111 0.14399 0.15230 0.15278 0.15468 0.15927 0.17742 0.19146 0.19699 0.19848 0.20889 0.21014 0.21409 0.22100 0.23615 0.24249 0.24353 0.25207 0.25614 0.26545 0.27348 0.28021 0.28152 0.30093 0.30232 0.30311 0.31503 0.32835 0.33817 0.33980 0.34055 0.34684 0.34844 0.37504 0.38747 0.39881 0.41078 0.45697 0.45704 0.50220 0.50391 0.52799 0.53735 0.55736 0.56265 0.69985 0.71658 0.75474 0.75806 0.79183 0.81349 0.83865 0.85070 0.85602 0.85804 0.86916 0.93615 0.95244 0.95472 0.96448 0.96675 0.98258 0.98420 0.99700 0.99844 1.01753 1.03497 1.04670 1.05033 1.05371 1.05803 1.07025 1.07630 1.13850 1.18474 1.21849 1.25932 1.28065 1.28975 1.30024 1.30422 1.31135 1.33488 1.33829 1.38924 1.39146 1.39332 1.39586 1.40759 1.42741 1.44653 1.50902 1.51950 1.52355 1.54637 1.55687 1.56094 1.57092 1.58506 1.67228 1.68622 1.74102 1.80965 1.91961 1.93309 1.96786 1.97770 2.07052 2.08436 2.11506 2.11954 2.12424 2.12854 2.13530 2.14444 2.18462 2.18948 2.25374 2.25961 2.27781 2.30606 2.33852 2.33986 2.44741 2.45104 2.45497 2.46443 2.52453 2.56028 2.60951 2.62897 2.63521 2.63984 2.64340 2.64748 2.66912 2.67087 2.68736 2.75195 2.75369 2.75694 2.75929 2.78995 2.81322 2.84698 2.86262 2.87658 2.99226 3.00394 3.10094 3.12113 3.18535 3.24485 3.37171 3.38088 3.54137 3.55321 3.77009 3.78190 4.07600 4.15037 4.20691 4.26771 4.36511 4.36845 4.58159 4.60299 4.61862 4.64513 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N H H N H C N C N H H N H C N 0.085412 -0.321830 0.448457 0.215628 -0.212474 0.198423 -0.028804 -0.378638 0.088319 -0.324401 0.447360 0.214168 -0.218172 0.197924 -0.031025 -0.380345 0.00000 -0.2061 -0.0615 0.2708 0.3459 -83.2378 -44.0666 -60.8977 2.7848 0.0978 0.1131 -20.5038 18.6674 1.8363 2.7848 0.0978 0.1131 -1.1821 0.3829 0.3674 -0.8332 -2.6223 2.3692 -0.1543 -0.0163 0.0253 1.4205 -2904.7990 -259.8014 -63.1561 -31.0102 2.3329 17.3007 0.2121 0.1835 0.0937 -295.9381 -400.3629 -69.9056 0.3403 -0.1830 1.4803 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -484.3721404 7.142E-9 3.15E-5 8.860213,-9.9705032,1.1102901,-12.7553735,0.0489748,-0.6030523 C01 [X(C4H6N6)] -0.0002309 -0.0048696 0.0008725 @ 132.083 AuxInfo=1/0/N:1,7,8,2,5;9,15,16,10,13/CRV:2*1.3,2.3,3.2,5.2/rA:16C3NHHN2HC3N2C3NHHN2HC3N2/rB:s1;s2;s1;s2;;s5s6;s1s7;;s9;s10;s9;s10;;s13s14;s9s15;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-ARGUS34 TLPGALVAO Title Card Required ES64L-G09RevD.01 RM062X 6-31++G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31++G(d,p) Freq 2 eq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31++G(d,p) Fr 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-55,116=1,140=1/1,2,3 4/5=101/1 5/5=2,53=1,98=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 Title Card Required Redundant internal coordinates found in file. Structure from the checkpoint file: "/scratch_p/tlpgalvao/scratch_gaussian/i5_1/Gau-106225.chk" PT1471S 2018-09-10T11:24:06.000+02:00 -14.85602 -14.85589 -14.81099 -14.81090 -14.77243 -14.77238 -10.63051 -10.63044 -10.61106 -10.61099 -1.21387 -1.21052 -1.01754 -1.01188 -0.94565 -0.94158 -0.74135 -0.73415 -0.71373 -0.71335 -0.66553 -0.64726 -0.55766 -0.55327 -0.54628 -0.54131 -0.50042 -0.49956 -0.43636 -0.41376 -0.37813 -0.37641 -0.37072 -0.36559 -0.34368 -0.34083 0.00130 0.01374 0.01613 0.02603 0.02856 0.03195 0.04033 0.04125 0.04863 0.05099 0.05127 0.06867 0.07821 0.08100 0.09132 0.09716 0.09727 0.11289 0.11529 0.11568 0.13806 0.14059 0.14316 0.15092 0.15338 0.15481 0.15812 0.17379 0.19041 0.19748 0.19765 0.20358 0.20982 0.21224 0.22183 0.23798 0.24111 0.24301 0.24619 0.25196 0.26728 0.27279 0.27944 0.28004 0.29712 0.30423 0.30455 0.32052 0.32711 0.33374 0.34094 0.34207 0.34704 0.35028 0.36318 0.38513 0.39860 0.40885 0.45835 0.45956 0.50515 0.50633 0.53230 0.53370 0.54722 0.56049 0.69926 0.71469 0.75182 0.75597 0.79027 0.81646 0.84199 0.84924 0.85534 0.85698 0.86687 0.93387 0.94168 0.96129 0.96181 0.96695 0.98127 0.98754 0.99356 1.00285 1.02184 1.03008 1.03612 1.03961 1.04319 1.04744 1.06614 1.07170 1.13042 1.16390 1.20638 1.25450 1.27773 1.29700 1.29960 1.30500 1.30639 1.33972 1.34733 1.38947 1.39458 1.39565 1.39879 1.40622 1.41432 1.44478 1.46330 1.51586 1.51823 1.53271 1.55965 1.56057 1.56721 1.59472 1.66928 1.66961 1.75979 1.78703 1.92797 1.93462 1.96929 1.98923 2.05395 2.07324 2.11477 2.11577 2.11842 2.12640 2.12709 2.13415 2.18621 2.19290 2.24985 2.26613 2.27715 2.29965 2.34047 2.34200 2.43911 2.44806 2.44897 2.45428 2.51085 2.54922 2.58711 2.62999 2.63372 2.63727 2.64760 2.64935 2.67056 2.67276 2.68422 2.73717 2.75287 2.75294 2.78225 2.78559 2.81380 2.82712 2.86496 2.87610 2.99567 3.00258 3.12249 3.12575 3.17153 3.18162 3.37186 3.38819 3.53878 3.55710 3.76877 3.77951 4.05476 4.14179 4.21459 4.26654 4.35703 4.37036 4.58271 4.59074 4.63663 4.64498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N H H N H C N C N H H N H C N 0.071828 -0.295837 0.449121 0.214235 -0.234729 0.195998 -0.013134 -0.387681 0.071730 -0.295917 0.448958 0.214327 -0.234340 0.196013 -0.012930 -0.387642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 7 8 9 10 13 15 16 C N N C N C N N C N 0.286062 0.153284 -0.234729 0.182864 -0.387681 0.286057 0.153041 -0.234340 0.183083 -0.387642 0.00000 129.656 0.510 117.219 -0.145 -0.003 64.798 123.081 -0.755 116.567 -0.157 0.004 64.222 0.0118 0.0036 0.0024 0.0126 -83.8772 -42.6919 -61.0279 5.5944 0.0350 0.0247 -21.3449 19.8405 1.5044 5.5944 0.0350 0.0247 0.1072 -0.0129 -0.0007 0.0312 0.1487 -0.0724 0.0081 0.0013 0.0180 0.0435 -3051.0815 -255.8130 -62.9779 37.9081 0.8517 16.4222 0.0467 0.0571 0.0242 -305.3007 -418.2294 -69.9140 -0.0230 -0.0516 2.3503 (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)|(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)|(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)|(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) 0 1-A -484.3721404 3.577E-9 3.15E-5 0.1233757 0.1319577 C01 [X(C4H6N6)] -0.0002312 -0.0048679 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