%nprocshared=24 %mem=123GB %chk=T4Syn_Si_Up_Trans_2.chk #p opt=(calcfc,ts,noeigentest,maxcyc=500,z-matrix) freq=noraman scrf=(solvent=dichloroethane,read,smd) nosymm geom=connectivity def2svp empiricaldispersion=gd3 iop(6/80=1) pop=full rm062x scf=(maxcycle=250,xqc) Title Card Required 0 1 C C 1 2.19167500 N 1 1.33666824 2 68.46662051 N 2 1.29608705 1 74.73292448 3 -0.79942411 0 N 1 1.34748175 3 104.82200219 4 1.53540558 0 C 2 1.49500263 1 152.45467288 3 -170.62198512 0 H 6 1.09580295 2 110.08307350 1 148.44611611 0 H 6 1.10524005 2 110.75230118 1 -91.55506023 0 O 6 1.40525132 2 106.28845397 1 30.91712304 0 C 9 1.41301454 6 115.73382595 2 -66.03176305 0 C 5 1.46349226 1 130.57705898 3 170.52912584 0 H 10 1.09440694 9 104.58092223 6 159.96469597 0 H 11 1.09890736 5 107.25899783 1 31.05310444 0 C 11 1.51600720 5 111.36992927 1 -92.59592497 0 C 10 1.54435003 9 112.49685455 6 -78.33122910 0 C 14 1.39541409 11 110.78047145 5 -127.58550708 0 C 16 1.39506065 14 119.88502579 11 179.62807312 0 C 14 1.39483448 11 127.64076801 5 52.10087536 0 C 18 1.39470240 14 118.25129037 11 -179.33384981 0 C 17 1.39470546 16 118.97573506 14 -0.23488308 0 H 19 1.09096495 18 119.67829666 14 179.87186797 0 H 20 1.09128974 17 119.62417445 16 -179.63278788 0 H 18 1.09332473 14 120.44743701 11 1.37374292 0 H 17 1.09157515 16 120.50926832 14 -179.84540759 0 C 3 1.44217645 1 130.48010098 5 -174.57969374 0 C 25 1.39799151 3 118.31879722 1 -108.37759096 0 C 25 1.39505552 3 118.01702022 1 74.41918575 0 C 26 1.39199542 25 117.14740880 3 -178.51444764 0 C 27 1.39757364 25 116.96218910 3 178.92668864 0 C 29 1.39634959 27 121.74713505 25 -0.76793040 0 H 28 1.09276873 26 118.80038727 25 -179.02866450 0 H 29 1.09266092 27 118.72217417 25 179.70906428 0 H 15 1.10010679 10 110.03903325 9 -13.67180963 0 H 15 1.10051023 10 110.26380731 9 -131.41833971 0 C 27 1.50367919 25 121.28880789 3 -1.17008422 0 H 35 1.10079123 27 110.60813678 25 -67.22994035 0 H 35 1.10178557 27 111.10391935 25 52.14388052 0 H 35 1.09715335 27 110.63370945 25 172.13169981 0 C 26 1.50083272 25 121.08521623 3 4.27343544 0 H 39 1.09950152 26 111.87043100 25 -50.26887957 0 H 39 1.10132368 26 109.55013138 25 70.34721608 0 H 39 1.09703101 26 110.79882819 25 -171.61434705 0 C 30 1.50503217 29 121.07527181 27 178.65547183 0 H 43 1.09777797 30 111.54711364 29 10.00739377 0 H 43 1.09952876 30 111.20784461 29 131.13268210 0 H 43 1.10087779 30 110.46410703 29 -110.00068809 0 C 1 1.53906227 3 136.48614820 4 173.59263912 0 C 47 1.41246867 1 117.39842291 3 108.41627161 0 O 47 1.23645284 1 115.23496766 3 -79.05738377 0 C 48 1.50591359 47 122.86044996 1 -11.44836787 0 H 50 1.10544563 48 107.45771587 47 -150.16330305 0 H 50 1.10262406 48 108.78247831 47 -36.88633381 0 C 50 1.51621917 48 118.24280731 47 87.91529102 0 C 53 1.40295627 50 120.82306653 48 55.26734609 0 C 53 1.39901344 50 120.74563146 48 -127.87907333 0 C 54 1.39336867 53 120.80238054 50 175.44797467 0 H 54 1.09308671 53 119.41339138 50 -3.35603630 0 C 55 1.39679642 53 121.02245321 50 -175.43215050 0 H 55 1.09364122 53 119.26039907 50 3.30107432 0 C 58 1.39305381 55 120.06658796 53 -0.32098747 0 H 56 1.09154523 54 119.76063912 53 -179.21901558 0 H 58 1.09102500 55 119.70716598 53 -179.96108927 0 H 60 1.09115397 58 120.30286078 55 179.71477088 0 H 48 1.08992530 47 113.37762260 1 143.32606470 0 C 48 2.15765385 47 100.38140089 1 -125.75988605 0 C 65 1.48392134 48 97.13496612 47 79.03643818 0 C 65 1.40785329 48 108.90417592 47 -146.41181964 0 H 65 1.09370708 48 86.60707791 47 -30.68855863 0 C 66 1.45329831 65 121.52494343 48 109.06001608 0 C 67 1.39366847 65 130.57235333 48 -98.06841367 0 C 69 1.38427888 66 131.88773937 65 0.38415168 0 C 70 1.39161284 67 128.82588720 65 -8.84505209 0 H 71 1.09269438 69 113.97554631 66 -177.86441956 0 H 72 1.09103519 70 117.23554056 67 -179.73007310 0 O 66 1.22845700 65 116.94579862 48 -68.35537872 0 H 67 1.09396560 65 114.19279620 48 77.13688063 0 H 70 1.09379896 67 115.35453396 65 173.77400715 0 H 69 1.07000000 66 112.85191720 65 -179.25839464 0 1 3 1.5 5 1.5 47 1.0 2 4 2.0 5 1.5 6 1.0 3 4 1.0 25 1.0 4 5 11 1.0 6 7 1.0 8 1.0 9 1.0 7 8 9 10 1.0 10 11 1.0 12 1.0 15 1.0 11 13 1.0 14 1.0 12 13 14 16 1.5 18 1.5 15 16 1.0 33 1.0 34 1.0 16 17 1.5 17 20 1.5 24 1.0 18 19 1.5 23 1.0 19 20 1.5 21 1.0 20 22 1.0 21 22 23 24 25 26 1.5 27 1.5 26 28 1.5 39 1.0 27 29 1.5 35 1.0 28 30 1.5 31 1.0 29 30 1.5 32 1.0 30 43 1.0 31 32 33 34 35 36 1.0 37 1.0 38 1.0 36 37 38 39 40 1.0 41 1.0 42 1.0 40 41 42 43 44 1.0 45 1.0 46 1.0 44 45 46 47 48 1.5 49 2.0 48 50 1.0 64 1.0 49 50 51 1.0 52 1.0 53 1.0 51 52 53 54 1.5 55 1.5 54 56 1.5 57 1.0 55 58 1.5 59 1.0 56 60 1.5 61 1.0 57 58 60 1.5 62 1.0 59 60 63 1.0 61 62 63 64 65 66 1.0 67 1.5 68 1.0 66 69 1.0 75 2.0 67 70 1.5 76 1.0 68 69 71 2.0 78 1.0 70 72 1.5 77 1.0 71 72 1.5 73 1.0 72 74 1.0 73 74 75 76 77 78 alpha=1.2