ATOMS
1  O -5.813558474040367 1.505657707589648 1.895126673295716     R=1.72
2  C -6.293299523890475 0.2184320930861005 1.882614911756094     R=2.00
3  C -7.628980759178663 0.02482036309989903 1.489220813526214     R=2.00
4  C -8.132189869444023 -1.278351255708771 1.50600962756451     R=2.00
5  C -7.352660046596622 -2.378976494337971 1.890654305316226     R=2.00
6  C -6.018458910109483 -2.149114629754691 2.238177958116378     R=2.00
7  C -5.47082774496384 -0.8608133198883334 2.231504654264787     R=2.00
8  H -1.475804101980287 -0.8144161557633501 2.194304910181287     R=1.30
9  H -9.170176387728187 -1.439895485549098 1.20412377587051     R=1.30
10 H -5.376117740544434 -2.991666178690919 2.505363904853527     R=1.30
11 H -4.406427461745629 -1.229251962683847 0.190961150495785     R=1.30
12 V -4.092609994790447 2.300707716396227 0.8900654945531307     R=1.908
13 H -1.898985923778738 0.8196512056589024 2.762559025468802     R=1.30
14 O -2.378654713600771 2.61620187602229 0.4679329588668742     R=1.72
15 N -3.272339312993263 0.01761123448546026 1.415951659302259     R=1.83
16 O -4.658335645091168 1.48238269193055 -0.655974036176864     R=1.72
17 C -1.220762242933936 1.968525210226867 0.2182074274524827     R=2.00
18 C -0.923761142440884 0.7492484133516804 0.8548330541551922     R=2.00
19 C 0.2740866362655004 0.1098175613730094 0.5445438447834218     R=2.00
20 C 1.171034676595643 0.6414461151057689 -0.3921698323021838     R=2.00
21 C 0.8437752116357691 1.856400091452757 -1.006600238866927     R=2.00
22 C -0.3380030460225114 2.542336981599544 -0.7203916975362481     R=2.00
23 C -1.862707600463252 0.169961052841589 1.875342459649575     R=2.00
24 H 0.5065956454655524 -0.8377224331916078 1.036058242519878     R=1.30
25 H 1.529430483696751 2.284718166726013 -1.741603949834285     R=1.30
26 C -3.755867073520695 0.9019624440006836 -1.501625680918544     R=2.00
27 C -3.52532469365258 1.500882068198313 -2.754800710220576     R=2.00
28 C -2.558985861831362 0.9270345897150155 -3.585877545953702     R=2.00
29 C -1.822627927975058 -0.2048308195871273 -3.210410769981741     R=2.00
30 C -2.09275068773012 -0.7825469908701249 -1.966538346700446     R=2.00
31 C -3.046446932344322 -0.2420925035490582 -1.101436798657277     R=2.00
32 H -2.362450915190365 1.394035138333183 -4.554568409001553     R=1.30
33 H -1.526915513729374 -1.659468043623672 -1.643547289999258     R=1.30
34 C -3.365054321523538 -0.8798002036537258 0.2203262793100913     R=2.00
35 H -2.722994188714083 -1.764114422083032 0.3795617027182531     R=1.30
36 C -4.019065405558051 -0.6321562105622156 2.543832774952979     R=2.00
37 H -3.541380565270048 -1.598661522491808 2.784170152351005     R=1.30
38 H -3.895352037175794 0.01884468592445986 3.420606886969511     R=1.30
39 H -5.370037111511699 2.546715789733629 -3.161089175754635     R=1.30
40 H -4.129515762149902 3.542131581984304 -2.408160472373946     R=1.30
41 O -4.737494798891415 3.782687202151787 0.8774431654229042     R=1.72
42 H -8.571971175570289 1.923817802172364 1.888890768331246     R=1.30
43 H -7.158007249540968 -4.531829696814166 1.981037467185914     R=1.30
44 H 2.21385282046192 -0.8737586631878539 -1.514505567406153     R=1.30
45 H 0.1343693998850623 4.202144462030878 -2.004981144993807     R=1.30
46 H -3.976247744642258 3.096872129209447 -4.130096182554233     R=1.30
47 H -0.9023585020775382 -0.5130588541037839 -5.1474089003939     R=1.30
48 C -8.464675266710753 1.200101425008796 1.067789264852891     R=2.00
49 H -7.987253547643046 1.740861822885398 0.2377705743977273     R=1.30
50 H -9.463859163924202 0.8768064823767975 0.7520915140267199     R=1.30
51 C -7.941790011528779 -3.765319970501601 1.925876098792643     R=2.00
52 H -8.595109851909164 -3.892617913339067 2.803063308268098     R=1.30
53 H -8.555247980902831 -3.961203936821228 1.03527675011773     R=1.30
54 C -0.7057174870288213 3.821597568104646 -1.412057758328718     R=2.00
55 H -1.56047083635709 3.659706897641443 -2.086104130038253     R=1.30
56 H -1.01471028541854 4.591148982038555 -0.6911046853768371     R=1.30
57 C 2.427973443716947 -0.09955439858714125 -0.7601185903336676     R=2.00
58 H 3.181930629133574 0.5749374296814317 -1.186043596070444     R=1.30
59 H 2.864928063069198 -0.6078463063044234 0.1100656371617101     R=1.30
60 C -0.7243044891924619 -0.7445254930726589 -4.088814893855047     R=2.00
61 H 0.2443469837908434 -0.2975831362276709 -3.811874969433465     R=1.30
62 H -0.6226571096902087 -1.83315301289208 -3.983712547043377     R=1.30
63 C -4.286911536466397 2.736750282878474 -3.141767136100817     R=2.00
64 O -3.914717405297859 2.319191251196256 2.954159537798414     R=1.72
65 O -3.866194707288084 3.661035190186872 3.533230798787653     R=1.72
66 H -4.273057016341748 4.193885338324642 2.808689530610957     R=1.30
67 H -5.110584175526754 1.835606697251456 2.751265739322842     R=1.30
END

TSRC
   DIST 67 1 -1.0
END

SOLVATION
    Surf Esurf
    Solvent name=Chloroform cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

BASIS
type TZ2P
core Small
createoutput None
END

XC
GGA PBE
DISPERSION Grimme3
END

RELATIVISTIC Scalar ZORA

GEOMETRY
    transitionstate mode=1
    optim Delocalized
    iterations 500
    step  rad=0.01
    converge  e=0.0001
END

SCF
converge 1e-8
END

AnalyticalFreq
End

ScanFreq -1000 0

NumericalQuality Good

NOPRINT LOGFILE

